.Version 8.10.3 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu7.4 computer) .Copyright (C) 1998-2018 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Fri 9 Aug 2019. - ( at 05h01 ) - input file -> AlNandco2relaxN.in - output file -> AlNandco2relaxN.out - root for input files -> AlNandco2relaxNi - root for output files -> AlNandco2relaxNo - inpspheads : Reading pseudopotential header in XML form from aluminumggapaw.xml - inpspheads : Reading pseudopotential header in XML form from nitrogenggapaw.xml - inpspheads : Reading pseudopotential header in XML form from carbonggapaw.xml - inpspheads : Reading pseudopotential header in XML form from oxygenggapaw.xml Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 144 mpssoang = 2 mqgrid = 9863 natom = 11 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 4 occopt = 1 xclevel = 2 - mband = 26 mffmem = 1 mkmem = 7 mpw = 23954 nfft = 518400 nkpt = 7 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 200 nfftf = 1280000 ================================================================================ P This job should need less than 466.863 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 66.525 Mbytes ; DEN or POT disk file : 9.768 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 32 - -outvars: echo values of preprocessed input variables -------- acell 1.1886342732E+01 1.1886342732E+01 3.0117422462E+01 Bohr amu 2.69815390E+01 1.40067400E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.40000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 112 ionmov 2 istwfk 4 0 5 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 4 0 0 0 4 0 0 0 1 kptrlen 4.75443249E+01 P mkmem 7 natom 11 nband 26 ngfft 60 60 144 ngfftdg 80 80 200 nkpt 7 nstep 50 nsym 2 ntime 200 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.80000000E+01 Hartree pawovlp -1.0000000000E+00 rprim 8.6600000000E-01 -5.0000000000E-01 0.0000000000E+00 8.6600000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 8 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 toldff 5.00000000E-04 tolmxf 5.00000000E-04 typat 1 2 1 2 1 2 1 2 4 3 4 useylm 1 wtk 0.06250 0.25000 0.12500 0.12500 0.25000 0.12500 0.06250 xangst 1.8849148633E+00 -4.7249815074E-18 -1.2488223388E-01 3.8199132059E+00 7.1611980820E-17 2.4352906174E-01 4.6457910922E+00 -1.6890626833E+00 2.3617433501E-01 6.4133832877E+00 -1.5969685323E+00 -3.1100117102E-01 4.6457910922E+00 1.6890626833E+00 2.3617433501E-01 6.4133832877E+00 1.5969685323E+00 -3.1100117102E-01 7.2642050867E+00 4.3632726449E-17 -1.6841114931E-01 9.0863406460E+00 9.3436927436E-17 -3.6115623771E-01 4.4496842013E+00 -1.1363438745E+00 2.2014805413E+00 4.1215670785E+00 2.8617630727E-16 1.7357218904E+00 4.4496842013E+00 1.1363438745E+00 2.2014805413E+00 xcart 3.5619728754E+00 -8.9289210320E-18 -2.3599322090E-01 7.2185898105E+00 1.3532703158E-16 4.6020323209E-01 8.7792728348E+00 -3.1918658927E+00 4.4630481279E-01 1.2119537999E+01 -3.0178331688E+00 -5.8770704023E-01 8.7792728348E+00 3.1918658927E+00 4.4630481279E-01 1.2119537999E+01 3.0178331688E+00 -5.8770704023E-01 1.3727358187E+01 8.2453903420E-17 -3.1825094992E-01 1.7170695371E+01 1.7657020355E-16 -6.8248638046E-01 8.4086845182E+00 -2.1473787156E+00 4.1601953100E+00 7.7886330166E+00 5.4079484647E-16 3.2800390158E+00 8.4086845182E+00 2.1473787156E+00 4.1601953100E+00 xred 1.7301926856E-01 1.7301926856E-01 -7.8357708465E-03 3.5063577762E-01 3.5063577762E-01 1.5280299391E-02 6.9497660485E-01 1.5791218316E-01 1.4818824996E-02 8.4258524103E-01 3.3480362361E-01 -1.9513855841E-02 1.5791218316E-01 6.9497660485E-01 1.4818824996E-02 3.3480362361E-01 8.4258524103E-01 -1.9513855841E-02 6.6679268927E-01 6.6679268927E-01 -1.0567004873E-02 8.3404934782E-01 8.3404934782E-01 -2.2660849590E-02 5.8910276744E-01 2.2778410719E-01 1.3813251500E-01 3.7832505601E-01 3.7832505601E-01 1.0890835761E-01 2.2778410719E-01 5.8910276744E-01 1.3813251500E-01 znucl 13.00000 7.00000 6.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2935728 -5.9431714 0.0000000 G(1)= 0.0485740 -0.0841302 0.0000000 R(2)= 10.2935728 5.9431714 0.0000000 G(2)= 0.0485740 0.0841302 0.0000000 R(3)= 0.0000000 0.0000000 30.1174225 G(3)= 0.0000000 0.0000000 0.0332034 Unit cell volume ucvol= 3.6849550E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 6.00014556E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 144 ecut(hartree)= 26.460 => boxcut(ratio)= 2.06483 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 200 ecut(hartree)= 52.920 => boxcut(ratio)= 2.02786 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is aluminumggapaw.xml - pspatm: opening atomic psp file aluminumggapaw.xml - pspatm : Reading pseudopotential header in XML form from aluminumggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1771 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is nitrogenggapaw.xml - pspatm: opening atomic psp file nitrogenggapaw.xml - pspatm : Reading pseudopotential header in XML form from nitrogenggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.20000000 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.00599851 mmax= 787 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 683 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is carbonggapaw.xml - pspatm: opening atomic psp file carbonggapaw.xml - pspatm : Reading pseudopotential header in XML form from carbonggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.50736703 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.30052589 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1756 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 4 psp file is oxygenggapaw.xml - pspatm: opening atomic psp file oxygenggapaw.xml - pspatm : Reading pseudopotential header in XML form from oxygenggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.41465230 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.20231231 mmax= 2001 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 1 Radial grid used for (t)core density is grid 1 Radial grid used for Vloc is grid 1 Radial grid used for pseudo valence density is grid 1 Mesh size for Vloc has been set to 1762 to avoid numerical noise. Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 5.41999791E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 23947.375 23947.369 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -87.225091736203 -8.723E+01 8.411E-02 1.951E+02 6.981E-02 6.981E-02 ETOT 2 -86.933391344716 2.917E-01 6.155E-03 8.755E+01 1.816E-01 1.319E-01 ETOT 3 -86.829149545117 1.042E-01 1.922E-03 5.512E+00 8.264E-02 4.922E-02 ETOT 4 -86.821947338411 7.202E-03 1.960E-03 5.697E-01 1.259E-02 4.350E-02 ETOT 5 -86.821249594066 6.977E-04 8.326E-04 1.381E-01 1.241E-02 4.116E-02 ETOT 6 -86.820848799410 4.008E-04 8.507E-04 5.206E-02 3.208E-03 3.795E-02 ETOT 7 -86.820334255854 5.145E-04 5.982E-04 1.738E-02 2.629E-03 3.587E-02 ETOT 8 -86.819959361351 3.749E-04 4.020E-04 6.944E-03 2.181E-03 3.464E-02 ETOT 9 -86.819820974892 1.384E-04 2.881E-04 3.064E-03 1.717E-03 3.486E-02 ETOT 10 -86.819840799350 -1.982E-05 1.383E-04 1.348E-03 8.625E-04 3.482E-02 ETOT 11 -86.819896821333 -5.602E-05 9.948E-05 7.699E-04 4.721E-04 3.476E-02 ETOT 12 -86.819948619698 -5.180E-05 4.205E-05 4.701E-04 4.479E-04 3.474E-02 At SCF step 12, forces are converged : for the second time, max diff in force= 4.479E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28751970E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.23540099E-05 sigma(3 1)= 6.67964456E-06 sigma(3 3)= 1.23778096E-04 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84033180 2 1.20000 2.61239281 3 1.90363 0.85579538 4 1.20000 2.57217720 5 1.90363 0.85579538 6 1.20000 2.57217720 7 1.90363 0.89247420 8 1.20000 2.55575419 9 1.41465 4.65915654 10 1.50737 2.77333344 11 1.41465 4.65915654 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.777821738107144 Compensation charge over fine fft grid = 1.777592167332960 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33816 0.04723 0.00000 0.00004 0.00015 0.00000 0.00012 0.00458 0.04723 38.76942 0.00000 -0.00014 0.00062 0.00000 -0.00025 -0.09417 0.00000 0.00000 0.07280 0.00000 0.00000 -0.00401 0.00000 0.00000 0.00004 -0.00014 0.00000 0.07290 -0.00002 0.00000 -0.00438 0.00011 0.00015 0.00062 0.00000 -0.00002 0.07281 0.00000 0.00011 -0.00389 0.00000 0.00000 -0.00401 0.00000 0.00000 19.38661 0.00000 0.00000 0.00012 -0.00025 0.00000 -0.00438 0.00011 0.00000 19.25464 0.02013 0.00458 -0.09417 0.00000 0.00011 -0.00389 0.00000 0.02013 19.33736 Atom # 11 0.64825 -1.86812 0.00264 0.00202 0.00091 -0.01879 -0.01437 -0.00646 -1.86812 5.45346 -0.00715 -0.00548 -0.00248 0.05110 0.03928 0.01775 0.00264 -0.00715 -0.36673 -0.00114 -0.00114 1.27877 0.00603 0.00614 0.00202 -0.00548 -0.00114 -0.36429 0.00015 0.00603 1.26569 -0.00095 0.00091 -0.00248 -0.00114 0.00015 -0.36439 0.00614 -0.00095 1.26651 -0.01879 0.05110 1.27877 0.00603 0.00614 -1.92527 -0.03060 -0.03162 -0.01437 0.03928 0.00603 1.26569 -0.00095 -0.03060 -1.85826 0.00554 -0.00646 0.01775 0.00614 -0.00095 1.26651 -0.03162 0.00554 -1.86377 Augmentation waves occupancies Rhoij: Atom # 1 1.16257 -0.00132 0.00000 0.00682 -0.13478 0.00000 0.00001 0.00030 -0.00132 0.00000 0.00000 0.00003 0.00014 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.19763 0.00000 0.00000 -0.00158 0.00000 0.00000 0.00682 0.00003 0.00000 0.43244 0.11385 0.00000 -0.00038 -0.00018 -0.13478 0.00014 0.00000 0.11385 0.89190 0.00000 -0.00018 -0.00126 0.00000 0.00000 -0.00158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00038 -0.00018 0.00000 0.00000 0.00000 0.00030 -0.00000 0.00000 -0.00018 -0.00126 0.00000 0.00000 0.00000 Atom # 11 2.00703 0.03191 -0.01355 0.01121 0.01021 -0.01384 -0.00903 -0.00375 0.03191 0.00236 -0.03746 -0.02670 -0.01270 -0.00185 -0.00111 -0.00054 -0.01355 -0.03746 1.89122 0.02610 -0.01287 0.05689 0.01005 0.00957 0.01121 -0.02670 0.02610 1.87812 0.08029 0.01001 0.03419 0.00163 0.01021 -0.01270 -0.01287 0.08029 1.71914 0.00981 0.00171 0.02917 -0.01384 -0.00185 0.05689 0.01001 0.00981 0.00216 0.00060 0.00049 -0.00903 -0.00111 0.01005 0.03419 0.00171 0.00060 0.00100 0.00014 -0.00375 -0.00054 0.00957 0.00163 0.02917 0.00049 0.00014 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.56197287540000E+00 -8.92892103201690E-18 -2.35993220900000E-01 7.21858981050000E+00 1.35327031582387E-16 4.60203232090000E-01 8.77927283480000E+00 -3.19186589270000E+00 4.46304812790000E-01 1.21195379990000E+01 -3.01783316880000E+00 -5.87707040230000E-01 8.77927283480000E+00 3.19186589270000E+00 4.46304812790000E-01 1.21195379990000E+01 3.01783316880000E+00 -5.87707040230000E-01 1.37273581870000E+01 8.24539034204246E-17 -3.18250949920000E-01 1.71706953710000E+01 1.76570203551901E-16 -6.82486380460000E-01 8.40868451820000E+00 -2.14737871560000E+00 4.16019531000000E+00 7.78863301660000E+00 5.40794846468858E-16 3.28003901580000E+00 8.40868451820000E+00 2.14737871560000E+00 4.16019531000000E+00 Reduced coordinates (xred) 1.73019268555337E-01 1.73019268555337E-01 -7.83577084651780E-03 3.50635777616207E-01 3.50635777616207E-01 1.52802993905156E-02 6.94976604854779E-01 1.57912183162315E-01 1.48188249958347E-02 8.42585241025297E-01 3.34803623610632E-01 -1.95138558411340E-02 1.57912183162315E-01 6.94976604854779E-01 1.48188249958347E-02 3.34803623610632E-01 8.42585241025297E-01 -1.95138558411340E-02 6.66792689274799E-01 6.66792689274799E-01 -1.05670048730613E-02 8.34049347819166E-01 8.34049347819166E-01 -2.26608495903364E-02 5.89102767440167E-01 2.27784107190046E-01 1.38132515000214E-01 3.78325056006146E-01 3.78325056006146E-01 1.08908357610566E-01 2.27784107190046E-01 5.89102767440167E-01 1.38132515000214E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.47367E-02 1.53922E-02 (free atoms) -9.37341358969053E-04 8.62500631877508E-20 -7.99601879032468E-03 -3.47367047906070E-02 1.17127781629204E-18 2.18890556534834E-02 -1.22652875124357E-03 -2.36551762097311E-02 -1.44575296852411E-02 -1.31231554791021E-03 -3.12878088056734E-03 2.02357460516756E-02 -1.22652875124357E-03 2.36551762097311E-02 -1.44575296852411E-02 -1.31231554791021E-03 3.12878088056735E-03 2.02357460516756E-02 1.73541187519791E-02 4.40618369761012E-21 -1.55797421369292E-02 1.50330575135041E-02 2.59801740051608E-20 3.15466128350680E-02 -1.17085757892941E-02 -5.26668515125592E-03 -1.25784375669793E-02 3.17817100609887E-02 1.12548726983819E-19 -1.62594651602080E-02 -1.17085757892941E-02 5.26668515125592E-03 -1.25784375669793E-02 Reduced forces (fred) 9.64859152254044E-03 9.64859152254044E-03 2.40819475922299E-01 3.57564799799585E-01 3.57564799799585E-01 -6.59241936410189E-01 -1.27961402907888E-01 1.53212128906828E-01 4.35423529287311E-01 -5.08646530313208E-03 3.21032965766201E-02 -6.09448512672064E-01 1.53212128906828E-01 -1.27961402907888E-01 4.35423529287311E-01 3.21032965766201E-02 -5.08646530313208E-03 -6.09448512672064E-01 -1.78635884855940E-01 -1.78635884855940E-01 4.69221675786919E-01 -1.54743872010717E-01 -1.54743872010717E-01 -9.50102665998894E-01 8.92222649559560E-02 1.51823889725319E-01 3.78830118116608E-01 -3.27147346409173E-01 -3.27147346409173E-01 4.89693181236154E-01 1.51823889725319E-01 8.92222649559560E-02 3.78830118116608E-01 Scale of Primitive Cell (acell) [bohr] 1.18863427320000E+01 1.18863427320000E+01 3.01174224620000E+01 Real space primitive translations (rprimd) [bohr] 1.02935728059120E+01 -5.94317136600000E+00 0.00000000000000E+00 1.02935728059120E+01 5.94317136600000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01174224620000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.68495501201530E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18860812295833E+01 1.18860812295833E+01 3.01174224620000E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.28751969767023E-04 0.00000000000000E+00 6.67964455721627E-06 0.00000000000000E+00 6.23540099494625E-05 0.00000000000000E+00 6.67964455721627E-06 0.00000000000000E+00 1.23778096008646E-04 Total energy (etotal) [Ha]= -8.68199486196977E+01 --- Iteration: ( 2/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.838909773957 -8.684E+01 7.274E+03 3.317E+00 1.230E-01 1.545E-01 ETOT 2 -86.828044421234 1.087E-02 1.424E+02 2.974E-01 9.838E-02 5.612E-02 ETOT 3 -86.827163196247 8.812E-04 4.210E+02 4.247E-02 1.554E-02 4.247E-02 ETOT 4 -86.826920371686 2.428E-04 3.973E+01 1.380E-02 9.588E-03 3.288E-02 ETOT 5 -86.826862638856 5.773E-05 4.493E+01 3.657E-03 2.414E-03 3.089E-02 ETOT 6 -86.826787908537 7.473E-05 1.618E+01 1.774E-03 1.902E-03 2.929E-02 ETOT 7 -86.826762325339 2.558E-05 9.919E+00 9.670E-04 1.410E-03 2.812E-02 ETOT 8 -86.826751865146 1.046E-05 3.226E+00 5.003E-04 9.477E-04 2.718E-02 ETOT 9 -86.826764366835 -1.250E-05 2.934E+00 2.362E-04 1.261E-03 2.593E-02 ETOT 10 -86.826790196775 -2.583E-05 5.074E-01 1.280E-04 6.247E-04 2.578E-02 ETOT 11 -86.826813979457 -2.378E-05 1.142E-01 8.042E-05 2.911E-04 2.578E-02 ETOT 12 -86.826840533773 -2.655E-05 2.970E-02 4.639E-05 1.538E-04 2.578E-02 At SCF step 12, forces are converged : for the second time, max diff in force= 1.538E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.61558001E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.29892855E-06 sigma(3 1)= 4.95430118E-06 sigma(3 3)= 6.39491550E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84868843 2 1.20000 2.60417328 3 1.90363 0.85910372 4 1.20000 2.58039272 5 1.90363 0.85910372 6 1.20000 2.58039272 7 1.90363 0.89140020 8 1.20000 2.57218336 9 1.41465 4.65769224 10 1.50737 2.79434018 11 1.41465 4.65769224 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.783621184974529 Compensation charge over fine fft grid = 1.783562413529780 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33798 0.04539 0.00000 0.00002 0.00015 0.00000 -0.00006 0.00443 0.04539 38.78178 0.00000 -0.00010 0.00059 0.00000 0.00263 -0.09121 0.00000 0.00000 0.07283 0.00000 0.00000 -0.00669 0.00000 0.00000 0.00002 -0.00010 0.00000 0.07293 -0.00002 0.00000 -0.00708 0.00012 0.00015 0.00059 0.00000 -0.00002 0.07283 0.00000 0.00012 -0.00659 0.00000 0.00000 -0.00669 0.00000 0.00000 19.47114 0.00000 0.00000 -0.00006 0.00263 0.00000 -0.00708 0.00012 0.00000 19.34014 0.02091 0.00443 -0.09121 0.00000 0.00012 -0.00659 0.00000 0.02091 19.42383 Atom # 11 0.64757 -1.86590 0.00268 0.00202 0.00084 -0.01905 -0.01441 -0.00600 -1.86590 5.44616 -0.00724 -0.00550 -0.00230 0.05180 0.03936 0.01644 0.00268 -0.00724 -0.36565 -0.00116 -0.00107 1.27292 0.00615 0.00575 0.00202 -0.00550 -0.00116 -0.36314 0.00018 0.00615 1.25945 -0.00111 0.00084 -0.00230 -0.00107 0.00018 -0.36317 0.00575 -0.00111 1.25992 -0.01905 0.05180 1.27292 0.00615 0.00575 -1.89420 -0.03120 -0.02958 -0.01441 0.03936 0.00615 1.25945 -0.00111 -0.03120 -1.82512 0.00640 -0.00600 0.01644 0.00575 -0.00111 1.25992 -0.02958 0.00640 -1.82882 Augmentation waves occupancies Rhoij: Atom # 1 1.16231 -0.00135 0.00000 0.00838 -0.13159 0.00000 0.00000 0.00029 -0.00135 0.00000 0.00000 0.00002 0.00013 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.20306 0.00000 0.00000 -0.00160 0.00000 0.00000 0.00838 0.00002 0.00000 0.43638 0.11947 0.00000 -0.00039 -0.00018 -0.13159 0.00013 0.00000 0.11947 0.90682 0.00000 -0.00018 -0.00129 0.00000 0.00000 -0.00160 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00039 -0.00018 0.00000 0.00000 0.00000 0.00029 -0.00000 0.00000 -0.00018 -0.00129 0.00000 0.00000 0.00000 Atom # 11 2.00718 0.03223 -0.01444 0.01043 0.00819 -0.01406 -0.00909 -0.00354 0.03223 0.00236 -0.03792 -0.02672 -0.01164 -0.00187 -0.00112 -0.00051 -0.01444 -0.03792 1.89247 0.02753 -0.00982 0.05757 0.01022 0.00901 0.01043 -0.02672 0.02753 1.88038 0.08163 0.01018 0.03430 0.00138 0.00819 -0.01164 -0.00982 0.08163 1.72563 0.00920 0.00145 0.02898 -0.01406 -0.00187 0.05757 0.01018 0.00920 0.00219 0.00061 0.00047 -0.00909 -0.00112 0.01022 0.03430 0.00145 0.00061 0.00100 0.00013 -0.00354 -0.00051 0.00901 0.00138 0.02898 0.00047 0.00013 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.55991422065827E+00 -1.40245314458006E-17 -2.43912411364098E-01 7.18159102476406E+00 -2.05678489069951E-16 4.81940484559043E-01 8.77528223905100E+00 -3.21450855252997E+00 4.31711301272164E-01 1.21144098471583E+01 -3.02001069686924E+00 -5.67292606504356E-01 8.77528223905100E+00 3.21450855252997E+00 4.31711301272164E-01 1.21144098471583E+01 3.02001069686924E+00 -5.67292606504356E-01 1.37403843147215E+01 1.50868372956228E-16 -3.33725574088012E-01 1.71803169163016E+01 -3.03092554641484E-16 -6.50734797057851E-01 8.39433186840219E+00 -2.15196756699388E+00 4.14631085392768E+00 7.81795220259800E+00 1.55732968574446E-16 3.26275183843262E+00 8.39433186840219E+00 2.15196756699388E+00 4.14631085392768E+00 Reduced coordinates (xred) 1.72973738136665E-01 1.72973738136665E-01 -8.10126563779396E-03 3.48948476936182E-01 3.48948476936182E-01 1.60070898614167E-02 6.96907141374673E-01 1.55862491828599E-01 1.43387862507037E-02 8.42784721468806E-01 3.34476654337671E-01 -1.88419608249783E-02 1.55862491828599E-01 6.96907141374673E-01 1.43387862507037E-02 3.34476654337671E-01 8.42784721468806E-01 -1.88419608249783E-02 6.67635648229828E-01 6.67635648229828E-01 -1.10843048563712E-02 8.34779563546832E-01 8.34779563546832E-01 -2.16133956498515E-02 5.88977122187731E-01 2.26772287734157E-01 1.37714868450850E-01 3.79868820773746E-01 3.79868820773746E-01 1.08368488530444E-01 2.26772287734157E-01 5.88977122187731E-01 1.37714868450850E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57810E-02 1.13383E-02 (free atoms) -3.32743911013618E-04 -7.59008944595340E-20 -4.86217079827442E-03 -2.57809775075263E-02 5.98219194101361E-19 1.64190219326076E-02 -1.42414539053943E-03 -1.30237033804752E-02 -1.04396404072195E-02 2.29198769706870E-04 -5.83242660229544E-04 1.71037973587580E-02 -1.42414539053943E-03 1.30237033804752E-02 -1.04396404072195E-02 2.29198769706870E-04 5.83242660229544E-04 1.71037973587580E-02 1.27348289844451E-02 -4.81383113085440E-20 -1.26813113902386E-02 9.78632795217338E-03 1.36267957231487E-19 2.50307369374968E-02 -7.10178341760439E-03 -6.75077753477763E-03 -1.01635481164542E-02 2.01860245587953E-02 4.15985175919340E-19 -1.69074943517600E-02 -7.10178341760439E-03 6.75077753477763E-03 -1.01635481164542E-02 Reduced forces (fred) 3.42404515684033E-03 3.42404515684033E-03 1.46389941633139E-01 2.65294805558867E-01 2.65294805558867E-01 -4.94342910216295E-01 -6.27228001144063E-02 9.20326565277575E-02 3.14316056199876E-01 -5.82375091666604E-03 1.10668826642599E-03 -5.14960086951744E-01 9.20326565277575E-02 -6.27228001144063E-02 3.14316056199876E-01 1.10668826642599E-03 -5.82375091666604E-03 -5.14960086951744E-01 -1.31045612148240E-01 -1.31045612148240E-01 3.81808149336823E-01 -1.00704559028036E-01 -1.00704559028036E-01 -7.53623899969752E-01 3.29713115068530E-02 1.13188100047230E-01 3.06003486360736E-01 -2.07720884856626E-01 -2.07720884856626E-01 5.09049807998349E-01 1.13188100047230E-01 3.29713115068530E-02 3.06003486360736E-01 Scale of Primitive Cell (acell) [bohr] 1.18825999119551E+01 1.18825999119551E+01 3.01079389652648E+01 Real space primitive translations (rprimd) [bohr] 1.02903315237531E+01 -5.94129995597754E+00 0.00000000000000E+00 1.02903315237531E+01 5.94129995597754E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01079389652648E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.68147510705288E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18823384918814E+01 1.18823384918814E+01 3.01079389652648E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.61558000846682E-05 0.00000000000000E+00 4.95430118214584E-06 0.00000000000000E+00 3.29892855486177E-06 0.00000000000000E+00 4.95430118214584E-06 0.00000000000000E+00 6.39491549998766E-05 Total energy (etotal) [Ha]= -8.68268405337730E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.89191E-03 Relative =-7.93785E-05 --- Iteration: ( 3/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.928104559127 -8.693E+01 8.524E-01 2.428E+01 3.793E-01 4.043E-01 ETOT 2 -86.845659584885 8.244E-02 7.133E-03 1.987E+00 2.938E-01 1.106E-01 ETOT 3 -86.838570250855 7.089E-03 1.609E-02 2.841E-01 4.990E-02 6.066E-02 ETOT 4 -86.836785741970 1.785E-03 3.648E-03 1.308E-01 2.659E-02 3.407E-02 ETOT 5 -86.836410953236 3.748E-04 1.219E-03 3.109E-02 5.553E-03 2.999E-02 ETOT 6 -86.835726300504 6.847E-04 1.519E-03 1.484E-02 6.040E-03 2.420E-02 ETOT 7 -86.835463291025 2.630E-04 4.854E-04 9.728E-03 4.592E-03 2.036E-02 ETOT 8 -86.835298422077 1.649E-04 2.957E-04 5.455E-03 2.707E-03 1.791E-02 ETOT 9 -86.835174691574 1.237E-04 1.624E-04 2.703E-03 2.776E-03 1.528E-02 ETOT 10 -86.835126556402 4.814E-05 1.320E-04 1.269E-03 2.905E-03 1.269E-02 ETOT 11 -86.835179749492 -5.319E-05 4.889E-05 6.286E-04 1.591E-03 1.204E-02 ETOT 12 -86.835281013966 -1.013E-04 1.963E-05 2.983E-04 9.902E-04 1.201E-02 ETOT 13 -86.835353848709 -7.283E-05 1.117E-05 1.832E-04 4.357E-04 1.202E-02 ETOT 14 -86.835418820923 -6.497E-05 3.459E-06 1.035E-04 3.074E-04 1.204E-02 At SCF step 14, forces are converged : for the second time, max diff in force= 3.074E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.87053937E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.80184882E-06 sigma(3 1)= -9.41611166E-07 sigma(3 3)= 5.58075183E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86553796 2 1.20000 2.62357269 3 1.90363 0.87353495 4 1.20000 2.58198785 5 1.90363 0.87353495 6 1.20000 2.58198785 7 1.90363 0.87716473 8 1.20000 2.59840005 9 1.41465 4.65695760 10 1.50737 2.80482188 11 1.41465 4.65695760 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.793418595471560 Compensation charge over fine fft grid = 1.793401984239667 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04427 0.00000 -0.00003 0.00014 0.00000 -0.00061 0.00408 0.04427 38.78109 0.00000 -0.00003 0.00051 0.00000 0.01190 -0.08402 0.00000 0.00000 0.07286 0.00000 0.00000 -0.00830 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.07296 -0.00003 0.00000 -0.00875 0.00014 0.00014 0.00051 0.00000 -0.00003 0.07287 0.00000 0.00014 -0.00827 0.00000 0.00000 -0.00830 0.00000 0.00000 19.51173 0.00000 0.00000 -0.00061 0.01190 0.00000 -0.00875 0.00014 0.00000 19.38347 0.02296 0.00408 -0.08402 0.00000 0.00014 -0.00827 0.00000 0.02296 19.46887 Atom # 11 0.64676 -1.86322 0.00269 0.00204 0.00066 -0.01914 -0.01451 -0.00467 -1.86322 5.43736 -0.00728 -0.00554 -0.00178 0.05208 0.03965 0.01276 0.00269 -0.00728 -0.36425 -0.00120 -0.00085 1.26538 0.00634 0.00458 0.00204 -0.00554 -0.00120 -0.36166 0.00027 0.00634 1.25149 -0.00161 0.00066 -0.00178 -0.00085 0.00027 -0.36153 0.00458 -0.00161 1.25107 -0.01914 0.05208 1.26538 0.00634 0.00458 -1.85449 -0.03220 -0.02355 -0.01451 0.03965 0.00634 1.25149 -0.00161 -0.03220 -1.78315 0.00899 -0.00467 0.01276 0.00458 -0.00161 1.25107 -0.02355 0.00899 -1.78222 Augmentation waves occupancies Rhoij: Atom # 1 1.16162 -0.00143 0.00000 0.01495 -0.12284 0.00000 -0.00004 0.00026 -0.00143 0.00000 0.00000 -0.00002 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00000 1.21484 0.00000 0.00000 -0.00165 0.00000 0.00000 0.01495 -0.00002 0.00000 0.44884 0.13446 0.00000 -0.00041 -0.00020 -0.12284 0.00010 0.00000 0.13446 0.94181 0.00000 -0.00020 -0.00138 0.00000 0.00000 -0.00165 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00041 -0.00020 0.00000 0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00020 -0.00138 0.00000 0.00000 0.00000 Atom # 11 2.00590 0.03211 -0.01099 0.01130 0.00416 -0.01393 -0.00909 -0.00286 0.03211 0.00233 -0.03825 -0.02695 -0.00870 -0.00187 -0.00113 -0.00040 -0.01099 -0.03825 1.87904 0.02561 -0.00402 0.05812 0.01048 0.00739 0.01130 -0.02695 0.02561 1.88023 0.08538 0.01043 0.03433 0.00075 0.00416 -0.00870 -0.00402 0.08538 1.73522 0.00744 0.00074 0.02812 -0.01393 -0.00187 0.05812 0.01043 0.00744 0.00221 0.00063 0.00038 -0.00909 -0.00113 0.01048 0.03433 0.00074 0.00063 0.00101 0.00010 -0.00286 -0.00040 0.00739 0.00075 0.02812 0.00038 0.00010 0.00064 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.55664290054550E+00 3.45067434183990E-17 -2.62471676179791E-01 7.08038871489988E+00 -2.04202948743153E-16 5.43636105086696E-01 8.76536812381163E+00 -3.26335880440961E+00 3.91966406433592E-01 1.21084290756609E+01 -3.02112972369629E+00 -5.03034151998820E-01 8.76536812381163E+00 3.26335880440961E+00 3.91966406433592E-01 1.21084290756609E+01 3.02112972369629E+00 -5.03034151998820E-01 1.37811735172386E+01 -7.78339433812156E-17 -3.81096202713196E-01 1.72085061661804E+01 -2.49929925379752E-16 -5.56352705611024E-01 8.36253747555203E+00 -2.17544239225929E+00 4.10596397687265E+00 7.89104340330114E+00 3.24203570493472E-16 3.19863521107756E+00 8.36253747555203E+00 2.17544239225929E+00 4.10596397687265E+00 Reduced coordinates (xred) 1.72907255151926E-01 1.72907255151926E-01 -8.72235450740196E-03 3.44215208649213E-01 3.44215208649213E-01 1.80658991499765E-02 7.00911332535287E-01 1.51350637566915E-01 1.30256719569402E-02 8.43039138036500E-01 3.34270642123434E-01 -1.67166311692182E-02 1.51350637566915E-01 7.00911332535287E-01 1.30256719569402E-02 3.34270642123434E-01 8.43039138036500E-01 -1.67166311692182E-02 6.69975859896610E-01 6.69975859896610E-01 -1.26644376637892E-02 8.36596658608285E-01 8.36596658608285E-01 -1.84884921684561E-02 5.89723192943457E-01 2.23371312991366E-01 1.36447764277518E-01 3.83625428051899E-01 3.83625428051899E-01 1.06295775060186E-01 2.23371312991366E-01 5.89723192943457E-01 1.36447764277518E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20362E-02 5.59200E-03 (free atoms) -1.87778988690644E-03 -1.16172490579769E-19 1.47795518208381E-03 -3.55039782448978E-03 1.37287201961610E-19 -1.94487393315681E-03 1.46213521242062E-03 1.20361523816746E-02 1.77220269682886E-03 3.84240529128672E-03 4.53574621290614E-03 9.73825653077429E-03 1.46213521242062E-03 -1.20361523816746E-02 1.77220269682886E-03 3.84240529128672E-03 -4.53574621290614E-03 9.73825653077429E-03 1.11528041065058E-03 -5.40390947440932E-20 -5.98475979021014E-03 -6.48921233792478E-03 3.71092685661558E-19 8.60471340564051E-03 2.51050195703526E-03 -7.02471651759705E-04 -1.12149046978155E-02 -4.82796528281479E-03 -7.48737379607564E-20 -2.74414392393265E-03 2.51050195703526E-03 7.02471651759705E-04 -1.12149046978155E-02 Reduced forces (fred) 1.93127467789414E-02 1.93127467789414E-02 -4.44743874639523E-02 3.65152324160387E-02 3.65152324160387E-02 5.85248307393205E-02 5.64343391729771E-02 -8.65099587201391E-02 -5.33288359206540E-02 -1.25846618342547E-02 -6.64522963793586E-02 -2.93042034984021E-01 -8.65099587201391E-02 5.64343391729771E-02 -5.33288359206540E-02 -6.64522963793586E-02 -1.25846618342547E-02 -2.93042034984021E-01 -1.14704676538082E-02 -1.14704676538082E-02 1.80092420267581E-01 6.67404354187833E-02 6.67404354187833E-02 -2.58931639238990E-01 -2.99914446725664E-02 -2.16487190351366E-02 3.37477091963443E-01 4.96547945085232E-02 4.96547945085232E-02 8.25763335785039E-02 -2.16487190351366E-02 -2.99914446725664E-02 3.37477091963443E-01 Scale of Primitive Cell (acell) [bohr] 1.18762452784125E+01 1.18762452784125E+01 3.00918376978432E+01 Real space primitive translations (rprimd) [bohr] 1.02848284111052E+01 -5.93812263920625E+00 0.00000000000000E+00 1.02848284111052E+01 5.93812263920625E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00918376978432E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.67557187460649E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18759839981423E+01 1.18759839981423E+01 3.00918376978432E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.87053937466093E-05 0.00000000000000E+00 -9.41611166208235E-07 0.00000000000000E+00 9.80184881972227E-06 0.00000000000000E+00 -9.41611166208235E-07 0.00000000000000E+00 5.58075182541381E-05 Total energy (etotal) [Ha]= -8.68354188209226E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.57829E-03 Relative =-9.87928E-05 --- Iteration: ( 4/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841629705541 -8.684E+01 4.506E+00 1.046E+00 9.458E-02 1.032E-01 ETOT 2 -86.837118284134 4.511E-03 5.353E-02 4.537E-02 6.954E-02 3.364E-02 ETOT 3 -86.836701624714 4.167E-04 4.696E-01 6.341E-03 1.861E-02 1.562E-02 ETOT 4 -86.836639964601 6.166E-05 2.077E-02 2.599E-03 3.774E-03 1.249E-02 ETOT 5 -86.836607891195 3.207E-05 4.112E-02 1.286E-03 1.345E-03 1.202E-02 ETOT 6 -86.836581682425 2.621E-05 4.214E-03 6.394E-04 1.274E-03 1.201E-02 ETOT 7 -86.836574893959 6.788E-06 6.723E-03 4.067E-04 8.110E-04 1.197E-02 ETOT 8 -86.836576155197 -1.261E-06 2.339E-03 2.003E-04 1.089E-03 1.192E-02 ETOT 9 -86.836588144854 -1.199E-05 5.995E-04 1.101E-04 4.282E-04 1.202E-02 ETOT 10 -86.836603931223 -1.579E-05 9.230E-05 6.170E-05 3.381E-04 1.204E-02 At SCF step 10, forces are converged : for the second time, max diff in force= 3.381E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29876565E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.54301077E-06 sigma(3 1)= -2.02838186E-06 sigma(3 3)= 4.90320702E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86807474 2 1.20000 2.62422387 3 1.90363 0.87638795 4 1.20000 2.58100615 5 1.90363 0.87638795 6 1.20000 2.58100615 7 1.90363 0.88161256 8 1.20000 2.61096260 9 1.41465 4.66604998 10 1.50737 2.80013522 11 1.41465 4.66604998 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.796604486549793 Compensation charge over fine fft grid = 1.796556733092187 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33792 0.04395 0.00000 -0.00004 0.00014 0.00000 -0.00073 0.00399 0.04395 38.78199 0.00000 -0.00002 0.00048 0.00000 0.01388 -0.08207 0.00000 0.00000 0.07287 0.00000 0.00000 -0.00878 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.07297 -0.00003 0.00000 -0.00924 0.00014 0.00014 0.00048 0.00000 -0.00003 0.07288 0.00000 0.00014 -0.00876 0.00000 0.00000 -0.00878 0.00000 0.00000 19.52557 0.00000 0.00000 -0.00073 0.01388 0.00000 -0.00924 0.00014 0.00000 19.39758 0.02309 0.00399 -0.08207 0.00000 0.00014 -0.00876 0.00000 0.02309 19.48325 Atom # 11 0.64664 -1.86284 0.00271 0.00204 0.00064 -0.01922 -0.01450 -0.00453 -1.86284 5.43611 -0.00732 -0.00553 -0.00173 0.05232 0.03961 0.01239 0.00271 -0.00732 -0.36410 -0.00119 -0.00083 1.26456 0.00630 0.00447 0.00204 -0.00553 -0.00119 -0.36149 0.00029 0.00630 1.25055 -0.00172 0.00064 -0.00173 -0.00083 0.00029 -0.36134 0.00447 -0.00172 1.25002 -0.01922 0.05232 1.26456 0.00630 0.00447 -1.85009 -0.03201 -0.02296 -0.01450 0.03961 0.00630 1.25055 -0.00172 -0.03201 -1.77806 0.00954 -0.00453 0.01239 0.00447 -0.00172 1.25002 -0.02296 0.00954 -1.77658 Augmentation waves occupancies Rhoij: Atom # 1 1.16126 -0.00145 0.00000 0.01659 -0.12016 0.00000 -0.00005 0.00025 -0.00145 0.00000 0.00000 -0.00003 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000 1.21784 0.00000 0.00000 -0.00166 0.00000 0.00000 0.01659 -0.00003 0.00000 0.45099 0.13590 0.00000 -0.00041 -0.00020 -0.12016 0.00009 0.00000 0.13590 0.94796 0.00000 -0.00020 -0.00140 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00020 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00020 -0.00140 0.00000 0.00000 0.00000 Atom # 11 2.00610 0.03225 -0.01060 0.01041 0.00356 -0.01396 -0.00913 -0.00280 0.03225 0.00234 -0.03840 -0.02687 -0.00838 -0.00187 -0.00113 -0.00039 -0.01060 -0.03840 1.87911 0.02542 -0.00268 0.05839 0.01037 0.00726 0.01041 -0.02687 0.02542 1.88225 0.08673 0.01030 0.03437 0.00062 0.00356 -0.00838 -0.00268 0.08673 1.73771 0.00729 0.00060 0.02810 -0.01396 -0.00187 0.05839 0.01030 0.00729 0.00222 0.00063 0.00037 -0.00913 -0.00113 0.01037 0.03437 0.00060 0.00063 0.00101 0.00009 -0.00280 -0.00039 0.00726 0.00062 0.02810 0.00037 0.00009 0.00064 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.55341126170301E+00 3.69408784439050E-17 -2.63984475094235E-01 7.05864323446546E+00 2.13551166908957E-16 5.51531522076604E-01 8.76409891003994E+00 -3.25806772346795E+00 3.87293415610330E-01 1.21097291431488E+01 -3.01601442457832E+00 -4.81747206800216E-01 8.76409891003994E+00 3.25806772346795E+00 3.87293415610330E-01 1.21097291431488E+01 3.01601442457832E+00 -4.81747206800216E-01 1.37870646058065E+01 -7.63280504889118E-17 -3.95394739836465E-01 1.72034557663817E+01 -2.23966342705817E-18 -5.31293381319200E-01 8.35860997679972E+00 -2.17938544558624E+00 4.08625046431441E+00 7.89695374787401E+00 5.40867250860280E-16 3.18515329169797E+00 8.35860997679972E+00 2.17938544558624E+00 4.08625046431441E+00 Reduced coordinates (xred) 1.72791780778817E-01 1.72791780778817E-01 -8.77474143961492E-03 3.43240746578007E-01 3.43240746578007E-01 1.83326936187891E-02 7.00572908433454E-01 1.51771020291372E-01 1.28734827380771E-02 8.42874707847640E-01 3.34845240273983E-01 -1.60130900781935E-02 1.51771020291372E-01 7.00572908433454E-01 1.28734827380771E-02 3.34845240273983E-01 8.42874707847640E-01 -1.60130900781935E-02 6.70423789845299E-01 6.70423789845299E-01 -1.31427676093842E-02 8.36552692186284E-01 8.36552692186284E-01 -1.76599856790462E-02 5.90006425239782E-01 2.22902071050972E-01 1.35825378629050E-01 3.84005284029280E-01 3.84005284029280E-01 1.05873258532386E-01 2.22902071050972E-01 5.90006425239782E-01 1.35825378629050E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20440E-02 5.22822E-03 (free atoms) -2.64145780853248E-03 2.58896623365128E-19 2.67999504882791E-03 -6.67088061628995E-04 1.34556304693666E-19 -6.20571277662344E-03 9.66016245045230E-04 1.20440444566640E-02 3.19004726850210E-03 3.55021500764377E-03 4.18844298784022E-03 7.60325044246096E-03 9.66016245045230E-04 -1.20440444566640E-02 3.19004726850210E-03 3.55021500764377E-03 -4.18844298784022E-03 7.60325044246096E-03 -5.80836122266846E-04 1.26433582516470E-19 -3.68712976677341E-03 -5.18110909115050E-03 -5.09929361909172E-20 6.01149679378921E-03 4.16521669918366E-03 -3.16504073780366E-04 -9.42724880771299E-03 -8.29240482016650E-03 -2.34186777330084E-19 -1.53074710572041E-03 4.16521669918366E-03 3.16504073780366E-04 -9.42724880771299E-03 Reduced forces (fred) 2.71603946722659E-02 2.71603946722659E-02 -8.06265450769831E-02 6.85923317664742E-03 6.85923317664742E-03 1.86696307942085E-01 6.15688636629087E-02 -8.14346986503133E-02 -9.59712556200722E-02 -1.16390590387071E-02 -6.13700501490544E-02 -2.28740651889926E-01 -8.14346986503133E-02 6.15688636629087E-02 -9.59712556200722E-02 -6.13700501490544E-02 -1.16390590387071E-02 -2.28740651889926E-01 5.97236051611993E-03 5.97236051611993E-03 1.10925777447036E-01 5.32739789752285E-02 5.32739789752285E-02 -1.80853400246602E-01 -4.47072046346227E-02 -4.09492302930222E-02 2.83614889989975E-01 8.52654117625491E-02 8.52654117625491E-02 4.60518949745094E-02 -4.09492302930222E-02 -4.47072046346227E-02 2.83614889989975E-01 Scale of Primitive Cell (acell) [bohr] 1.18733837979233E+01 1.18733837979233E+01 3.00845873249821E+01 Real space primitive translations (rprimd) [bohr] 1.02823503690015E+01 -5.93669189896163E+00 0.00000000000000E+00 1.02823503690015E+01 5.93669189896163E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00845873249821E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.67291572115680E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18731225806063E+01 1.18731225806063E+01 3.00845873249821E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.29876565232067E-05 0.00000000000000E+00 -2.02838185945875E-06 0.00000000000000E+00 6.54301077438998E-06 0.00000000000000E+00 -2.02838185945875E-06 0.00000000000000E+00 4.90320701763100E-05 Total energy (etotal) [Ha]= -8.68366039312233E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.18511E-03 Relative =-1.36477E-05 --- Iteration: ( 5/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.874320736729 -8.687E+01 3.445E+02 7.547E+00 2.442E-01 2.502E-01 ETOT 2 -86.843060929513 3.126E-02 9.821E-01 3.849E-01 1.719E-01 7.833E-02 ETOT 3 -86.839928096176 3.133E-03 2.988E+00 5.397E-02 5.310E-02 2.536E-02 ETOT 4 -86.839399442462 5.287E-04 1.166E-01 2.129E-02 9.565E-03 1.652E-02 ETOT 5 -86.839150632241 2.488E-04 1.680E-01 9.939E-03 2.741E-03 1.445E-02 ETOT 6 -86.838892044636 2.586E-04 6.528E-02 5.482E-03 3.914E-03 1.133E-02 ETOT 7 -86.838776258356 1.158E-04 2.821E-02 3.354E-03 2.610E-03 1.126E-02 ETOT 8 -86.838678260048 9.800E-05 3.077E-02 1.200E-03 3.432E-03 1.165E-02 ETOT 9 -86.838708952577 -3.069E-05 2.259E-03 7.129E-04 9.741E-04 1.225E-02 ETOT 10 -86.838743725692 -3.477E-05 1.613E-03 5.104E-04 4.642E-04 1.250E-02 ETOT 11 -86.838798289083 -5.456E-05 2.584E-04 3.347E-04 2.630E-04 1.259E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.630E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.23283697E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.20314980E-05 sigma(3 1)= -3.29539620E-06 sigma(3 3)= 7.30849544E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87914358 2 1.20000 2.62985144 3 1.90363 0.88429304 4 1.20000 2.58313432 5 1.90363 0.88429304 6 1.20000 2.58313432 7 1.90363 0.90188947 8 1.20000 2.60656667 9 1.41465 4.67112475 10 1.50737 2.82156015 11 1.41465 4.67112475 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.804786358115431 Compensation charge over fine fft grid = 1.804712219017198 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33795 0.04381 0.00000 -0.00006 0.00014 0.00000 -0.00097 0.00373 0.04381 38.77791 0.00000 -0.00000 0.00042 0.00000 0.01812 -0.07665 0.00000 0.00000 0.07288 0.00000 0.00000 -0.00897 0.00000 0.00000 -0.00006 -0.00000 0.00000 0.07299 -0.00002 0.00000 -0.00949 0.00014 0.00014 0.00042 0.00000 -0.00002 0.07290 0.00000 0.00014 -0.00901 0.00000 0.00000 -0.00897 0.00000 0.00000 19.52732 0.00000 0.00000 -0.00097 0.01812 0.00000 -0.00949 0.00014 0.00000 19.39914 0.02264 0.00373 -0.07665 0.00000 0.00014 -0.00901 0.00000 0.02264 19.48556 Atom # 11 0.64682 -1.86344 0.00274 0.00203 0.00064 -0.01944 -0.01442 -0.00457 -1.86344 5.43809 -0.00740 -0.00550 -0.00174 0.05292 0.03935 0.01248 0.00274 -0.00740 -0.36463 -0.00114 -0.00085 1.26738 0.00604 0.00453 0.00203 -0.00550 -0.00114 -0.36195 0.00033 0.00604 1.25298 -0.00191 0.00064 -0.00174 -0.00085 0.00033 -0.36179 0.00453 -0.00191 1.25240 -0.01944 0.05292 1.26738 0.00604 0.00453 -1.86465 -0.03068 -0.02325 -0.01442 0.03935 0.00604 1.25298 -0.00191 -0.03068 -1.79063 0.01057 -0.00457 0.01248 0.00453 -0.00191 1.25240 -0.02325 0.01057 -1.78891 Augmentation waves occupancies Rhoij: Atom # 1 1.16098 -0.00148 0.00000 0.02052 -0.11238 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.22827 0.00000 0.00000 -0.00169 0.00000 0.00000 0.02052 -0.00005 0.00000 0.45471 0.13502 0.00000 -0.00041 -0.00020 -0.11238 0.00006 0.00000 0.13502 0.96193 0.00000 -0.00020 -0.00144 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00041 -0.00020 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00020 -0.00144 0.00000 0.00000 0.00000 Atom # 11 2.00714 0.03278 -0.00936 0.00680 0.00327 -0.01402 -0.00925 -0.00283 0.03278 0.00237 -0.03876 -0.02649 -0.00834 -0.00189 -0.00113 -0.00039 -0.00936 -0.03876 1.88216 0.02425 -0.00066 0.05910 0.00981 0.00739 0.00680 -0.02649 0.02425 1.89027 0.09006 0.00968 0.03459 0.00041 0.00327 -0.00834 -0.00066 0.09006 1.74464 0.00741 0.00038 0.02831 -0.01402 -0.00189 0.05910 0.00968 0.00741 0.00226 0.00061 0.00038 -0.00925 -0.00113 0.00981 0.03459 0.00038 0.00061 0.00102 0.00009 -0.00283 -0.00039 0.00739 0.00041 0.02831 0.00038 0.00009 0.00065 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.53848647980532E+00 1.82997332399329E-17 -2.60795255324768E-01 7.00732203171967E+00 6.99046233665640E-17 5.52295677883311E-01 8.76057644445717E+00 -3.22098616840624E+00 3.84255830042094E-01 1.21167830637303E+01 -2.99534016182977E+00 -4.18310071720605E-01 8.76057644445717E+00 3.22098616840624E+00 3.84255830042094E-01 1.21167830637303E+01 2.99534016182977E+00 -4.18310071720605E-01 1.37948053974210E+01 -3.94584377082185E-17 -4.33935635590715E-01 1.71788462473633E+01 -2.75900590899821E-16 -4.62560202047741E-01 8.35759548017603E+00 -2.18791483326534E+00 4.02135616626269E+00 7.88877047895848E+00 2.27296455802327E-16 3.15158392559998E+00 8.35759548017603E+00 2.18791483326534E+00 4.02135616626269E+00 Reduced coordinates (xred) 1.72203624695188E-01 1.72203624695188E-01 -8.67566490977377E-03 3.41017624386957E-01 3.41017624386957E-01 1.83727737932389E-02 6.97836113442908E-01 1.54846538738827E-01 1.27827280328423E-02 8.42149372702205E-01 3.37198902402368E-01 -1.39155829584095E-02 1.54846538738827E-01 6.97836113442908E-01 1.27827280328423E-02 3.37198902402368E-01 8.42149372702205E-01 -1.39155829584095E-02 6.71336602515813E-01 6.71336602515813E-01 -1.44353859586387E-02 8.36023991828294E-01 8.36023991828294E-01 -1.53876162684250E-02 5.91147785138080E-01 2.22312005445387E-01 1.33775204375945E-01 3.83914105258863E-01 3.83914105258863E-01 1.04841194443839E-01 2.22312005445387E-01 5.91147785138080E-01 1.33775204375945E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25850E-02 4.02299E-03 (free atoms) -5.25459018360855E-03 -1.23747244260927E-19 3.36367261551080E-03 3.25454515508443E-03 -1.02932142745533E-20 -1.25850268485639E-02 -1.51157853614582E-03 3.21703500403077E-03 2.26074293493042E-03 9.28954174262304E-04 1.21691506674209E-03 3.85139096320716E-03 -1.51157853614582E-03 -3.21703500403077E-03 2.26074293493042E-03 9.28954174262304E-04 -1.21691506674209E-03 3.85139096320716E-03 -2.44854592496197E-03 2.37177477637711E-19 9.68791645621529E-04 4.84974432736635E-03 2.28800442904896E-19 2.89831311570949E-03 6.02771936163655E-03 8.62052006336345E-04 -2.42439676116590E-03 -1.12913433733863E-02 1.53381260888340E-19 -2.02122480222124E-03 6.02771936163655E-03 -8.62052006336345E-04 -2.42439676116590E-03 Reduced forces (fred) 5.39863674604062E-02 5.39863674604062E-02 -1.01113847493442E-01 -3.34376353853368E-02 -3.34376353853368E-02 3.78312823786308E-01 3.46134473445390E-02 -3.55312429510586E-03 -6.79591751261195E-02 -2.32552288857586E-03 -1.67628777871024E-02 -1.15774929074723E-01 -3.55312429510586E-03 3.46134473445390E-02 -6.79591751261195E-02 -1.67628777871024E-02 -2.32552288857586E-03 -1.15774929074723E-01 2.51566907084461E-02 2.51566907084461E-02 -2.91224093143263E-02 -4.98269265913365E-02 -4.98269265913365E-02 -8.71248851682874E-02 -5.68159527271518E-02 -6.70432488603030E-02 7.28786990867412E-02 1.16008783021521E-01 1.16008783021521E-01 6.07591284179495E-02 -6.70432488603030E-02 -5.68159527271518E-02 7.28786990867412E-02 Scale of Primitive Cell (acell) [bohr] 1.18638969087449E+01 1.18638969087449E+01 3.00605495990242E+01 Real space primitive translations (rprimd) [bohr] 1.02741347229731E+01 -5.93194845437246E+00 0.00000000000000E+00 1.02741347229731E+01 5.93194845437246E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00605495990242E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66411872323398E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18636359001418E+01 1.18636359001418E+01 3.00605495990242E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.23283696519758E-05 0.00000000000000E+00 -3.29539619616279E-06 0.00000000000000E+00 4.20314980273886E-05 0.00000000000000E+00 -3.29539619616279E-06 0.00000000000000E+00 7.30849544146236E-05 Total energy (etotal) [Ha]= -8.68387982890834E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.19436E-03 Relative =-2.52696E-05 --- Iteration: ( 6/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.864584579047 -8.686E+01 1.158E+03 5.541E+00 1.974E-01 2.003E-01 ETOT 2 -86.842368094573 2.222E-02 1.517E+01 3.610E-01 1.392E-01 6.107E-02 ETOT 3 -86.840119215112 2.249E-03 3.699E+01 6.054E-02 4.216E-02 1.891E-02 ETOT 4 -86.839612335402 5.069E-04 3.642E+00 1.670E-02 9.462E-03 1.059E-02 ETOT 5 -86.839416160431 1.962E-04 7.646E-01 8.467E-03 2.384E-03 9.978E-03 ETOT 6 -86.839201417591 2.147E-04 2.751E-01 4.698E-03 2.926E-03 1.102E-02 ETOT 7 -86.839097184149 1.042E-04 1.547E-01 2.991E-03 2.323E-03 1.227E-02 ETOT 8 -86.839031000934 6.618E-05 8.010E-03 1.149E-03 2.971E-03 1.378E-02 ETOT 9 -86.839054337949 -2.334E-05 2.228E-03 8.020E-04 5.969E-04 1.404E-02 ETOT 10 -86.839099349488 -4.501E-05 4.592E-05 5.618E-04 3.030E-04 1.414E-02 ETOT 11 -86.839132262363 -3.291E-05 6.578E-06 4.143E-04 1.869E-04 1.423E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 1.869E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.28870220E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.47938314E-05 sigma(3 1)= -3.51271522E-06 sigma(3 3)= 7.13575687E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88848362 2 1.20000 2.64124340 3 1.90363 0.89351513 4 1.20000 2.59179757 5 1.90363 0.89351513 6 1.20000 2.59179757 7 1.90363 0.91270249 8 1.20000 2.60744284 9 1.41465 4.67581442 10 1.50737 2.82431124 11 1.41465 4.67581442 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809860706965356 Compensation charge over fine fft grid = 1.809731373234412 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04314 0.00000 -0.00007 0.00013 0.00000 -0.00108 0.00354 0.04314 38.77814 0.00000 0.00001 0.00038 0.00000 0.02012 -0.07265 0.00000 0.00000 0.07290 0.00000 0.00000 -0.00996 0.00000 0.00000 -0.00007 0.00001 0.00000 0.07301 -0.00002 0.00000 -0.01052 0.00013 0.00013 0.00038 0.00000 -0.00002 0.07292 0.00000 0.00013 -0.01004 0.00000 0.00000 -0.00996 0.00000 0.00000 19.55598 0.00000 0.00000 -0.00108 0.02012 0.00000 -0.01052 0.00013 0.00000 19.42688 0.02159 0.00354 -0.07265 0.00000 0.00013 -0.01004 0.00000 0.02159 19.51373 Atom # 11 0.64686 -1.86358 0.00274 0.00202 0.00068 -0.01945 -0.01437 -0.00487 -1.86358 5.43854 -0.00741 -0.00547 -0.00186 0.05296 0.03917 0.01331 0.00274 -0.00741 -0.36480 -0.00110 -0.00090 1.26828 0.00581 0.00481 0.00202 -0.00547 -0.00110 -0.36212 0.00034 0.00581 1.25385 -0.00197 0.00068 -0.00186 -0.00090 0.00034 -0.36196 0.00481 -0.00197 1.25328 -0.01945 0.05296 1.26828 0.00581 0.00481 -1.86925 -0.02948 -0.02469 -0.01437 0.03917 0.00581 1.25385 -0.00197 -0.02948 -1.79498 0.01087 -0.00487 0.01331 0.00481 -0.00197 1.25328 -0.02469 0.01087 -1.79332 Augmentation waves occupancies Rhoij: Atom # 1 1.16222 -0.00152 0.00000 0.02232 -0.10707 0.00000 -0.00009 0.00020 -0.00152 0.00000 0.00000 -0.00007 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 1.24229 0.00000 0.00000 -0.00172 0.00000 0.00000 0.02232 -0.00007 0.00000 0.45710 0.13041 0.00000 -0.00042 -0.00019 -0.10707 0.00004 0.00000 0.13041 0.97243 0.00000 -0.00019 -0.00146 0.00000 0.00000 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00042 -0.00019 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00019 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00784 0.03310 -0.00762 0.00386 0.00421 -0.01392 -0.00937 -0.00298 0.03310 0.00239 -0.03878 -0.02625 -0.00891 -0.00189 -0.00112 -0.00042 -0.00762 -0.03878 1.88357 0.02177 -0.00085 0.05933 0.00930 0.00782 0.00386 -0.02625 0.02177 1.89594 0.09193 0.00914 0.03482 0.00038 0.00421 -0.00891 -0.00085 0.09193 1.74916 0.00785 0.00037 0.02857 -0.01392 -0.00189 0.05933 0.00914 0.00785 0.00227 0.00059 0.00041 -0.00937 -0.00112 0.00930 0.03482 0.00037 0.00059 0.00102 0.00009 -0.00298 -0.00042 0.00782 0.00038 0.02857 0.00041 0.00009 0.00066 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.51795319158732E+00 -1.08549051226137E-16 -2.53756788480872E-01 6.96958474899126E+00 3.19645776304813E-17 5.35107979269687E-01 8.75269696094017E+00 -3.18771168183910E+00 3.84326348914143E-01 1.21194638266291E+01 -2.97684085851483E+00 -3.62944611451168E-01 8.75269696094017E+00 3.18771168183910E+00 3.84326348914143E-01 1.21194638266291E+01 2.97684085851483E+00 -3.62944611451168E-01 1.37931910555203E+01 3.14374900351817E-17 -4.62573754350573E-01 1.71622379166797E+01 2.84557064596961E-16 -4.04267586259154E-01 8.36255842024217E+00 -2.19238876155400E+00 3.96645701169645E+00 7.86427937077144E+00 3.14054015872224E-16 3.12111016902160E+00 8.36255842024217E+00 2.19238876155400E+00 3.96645701169645E+00 Reduced coordinates (xred) 1.71365517513821E-01 1.71365517513821E-01 -8.44946837633767E-03 3.39500394781667E-01 3.39500394781667E-01 1.78177615496816E-02 6.95301875892308E-01 1.57415805479905E-01 1.27971091957138E-02 8.41511955294111E-01 3.39207672020336E-01 -1.20851506482947E-02 1.57415805479905E-01 6.95301875892308E-01 1.27971091957138E-02 3.39207672020336E-01 8.41511955294111E-01 -1.20851506482947E-02 6.71889929931029E-01 6.71889929931029E-01 -1.54025527061065E-02 8.36001965381505E-01 8.36001965381505E-01 -1.34611026807370E-02 5.92323476655143E-01 2.22385573397769E-01 1.32073129105503E-01 3.83082500207297E-01 3.83082500207297E-01 1.03925186908652E-01 2.22385573397769E-01 5.92323476655143E-01 1.32073129105503E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42348E-02 4.32288E-03 (free atoms) -6.33724769907824E-03 -2.12744601546172E-19 3.83097293461855E-03 4.66349755759225E-03 1.36869204151154E-19 -1.42347898820129E-02 -2.18801264190743E-03 -4.44088385301513E-03 1.26644874728719E-03 -1.82370615603369E-03 -1.09703343525302E-03 1.18458539981144E-04 -2.18801264190743E-03 4.44088385301513E-03 1.26644874728719E-03 -1.82370615603369E-03 1.09703343525302E-03 1.18458539981144E-04 -1.14647333620906E-03 -2.11318129331634E-20 5.07770009508625E-03 9.39789939007581E-03 6.37605684372709E-19 -2.05961986740540E-04 5.00455217273328E-03 3.28151703110792E-03 2.40352569033813E-03 -8.56334266196507E-03 -3.54013189225015E-19 -2.04478711616430E-03 5.00455217273328E-03 -3.28151703110793E-03 2.40352569033813E-03 Reduced forces (fred) 6.50485030252766E-02 6.50485030252766E-02 -1.15052846563502E-01 -4.78683411771221E-02 -4.78683411771221E-02 4.27503175853681E-01 -3.85952427439798E-03 4.87771142802803E-02 -3.80343416382504E-02 1.22179555416253E-02 2.52208068489400E-02 -3.55757987779784E-03 4.87771142802803E-02 -3.85952427439799E-03 -3.80343416382504E-02 2.52208068489400E-02 1.22179555416253E-02 -3.55757987779784E-03 1.17679437225787E-02 1.17679437225787E-02 -1.52494904011534E-01 -9.64644773148930E-02 -9.64644773148930E-02 6.18550777120878E-03 -3.19216038703867E-02 -7.08165697362865E-02 -7.21833532059248E-02 8.78981929543855E-02 8.78981929543855E-02 6.14096163940931E-02 -7.08165697362865E-02 -3.19216038703867E-02 -7.21833532059248E-02 Scale of Primitive Cell (acell) [bohr] 1.18527392962418E+01 1.18527392962418E+01 3.00322786213989E+01 Real space primitive translations (rprimd) [bohr] 1.02644722305454E+01 -5.92636964812092E+00 0.00000000000000E+00 1.02644722305454E+01 5.92636964812092E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00322786213989E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65379048616088E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18524785331089E+01 1.18524785331089E+01 3.00322786213989E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.28870219788301E-05 0.00000000000000E+00 -3.51271521791576E-06 0.00000000000000E+00 4.47938313541501E-05 0.00000000000000E+00 -3.51271521791576E-06 0.00000000000000E+00 7.13575686952153E-05 Total energy (etotal) [Ha]= -8.68391322623634E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.33973E-04 Relative =-3.84589E-06 --- Iteration: ( 7/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842661310256 -8.684E+01 3.178E-02 8.588E-01 3.670E-02 5.087E-02 ETOT 2 -86.839807014713 2.854E-03 1.900E-05 7.635E-02 3.513E-02 1.573E-02 ETOT 3 -86.839604200364 2.028E-04 5.826E-05 1.518E-02 8.090E-03 1.282E-02 ETOT 4 -86.839547972268 5.623E-05 3.471E-06 2.111E-03 2.416E-03 1.155E-02 ETOT 5 -86.839539842015 8.130E-06 2.991E-07 1.111E-03 6.278E-04 1.144E-02 ETOT 6 -86.839544305535 -4.464E-06 6.672E-08 6.597E-04 4.429E-04 1.129E-02 ETOT 7 -86.839558155549 -1.385E-05 3.186E-08 4.382E-04 3.775E-04 1.131E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.775E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.12147205E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.96955120E-05 sigma(3 1)= -2.37232023E-06 sigma(3 3)= 6.99682072E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89083112 2 1.20000 2.63851159 3 1.90363 0.89850927 4 1.20000 2.59156811 5 1.90363 0.89850927 6 1.20000 2.59156811 7 1.90363 0.91468745 8 1.20000 2.60620815 9 1.41465 4.67913304 10 1.50737 2.82972514 11 1.41465 4.67913304 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810483309580353 Compensation charge over fine fft grid = 1.810406373372845 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33790 0.04286 0.00000 -0.00007 0.00013 0.00000 -0.00103 0.00351 0.04286 38.77779 0.00000 0.00001 0.00039 0.00000 0.01909 -0.07229 0.00000 0.00000 0.07291 0.00000 0.00000 -0.01039 0.00000 0.00000 -0.00007 0.00001 0.00000 0.07302 -0.00002 0.00000 -0.01096 0.00012 0.00013 0.00039 0.00000 -0.00002 0.07293 0.00000 0.00012 -0.01048 0.00000 0.00000 -0.01039 0.00000 0.00000 19.56874 0.00000 0.00000 -0.00103 0.01909 0.00000 -0.01096 0.00012 0.00000 19.43849 0.02060 0.00351 -0.07229 0.00000 0.00012 -0.01048 0.00000 0.02060 19.52526 Atom # 11 0.64688 -1.86364 0.00272 0.00203 0.00073 -0.01934 -0.01441 -0.00521 -1.86364 5.43875 -0.00736 -0.00549 -0.00199 0.05266 0.03927 0.01426 0.00272 -0.00736 -0.36482 -0.00109 -0.00095 1.26835 0.00575 0.00510 0.00203 -0.00549 -0.00109 -0.36218 0.00032 0.00575 1.25415 -0.00188 0.00073 -0.00199 -0.00095 0.00032 -0.36203 0.00510 -0.00188 1.25363 -0.01934 0.05266 1.26835 0.00575 0.00510 -1.86962 -0.02920 -0.02619 -0.01441 0.03927 0.00575 1.25415 -0.00188 -0.02920 -1.79652 0.01042 -0.00521 0.01426 0.00510 -0.00188 1.25363 -0.02619 0.01042 -1.79514 Augmentation waves occupancies Rhoij: Atom # 1 1.16391 -0.00153 0.00000 0.02123 -0.10754 0.00000 -0.00008 0.00020 -0.00153 0.00000 0.00000 -0.00007 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 1.25250 0.00000 0.00000 -0.00174 0.00000 0.00000 0.02123 -0.00007 0.00000 0.45712 0.12499 0.00000 -0.00042 -0.00018 -0.10754 0.00004 0.00000 0.12499 0.97384 0.00000 -0.00018 -0.00146 0.00000 0.00000 -0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00042 -0.00018 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00018 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00812 0.03316 -0.00735 0.00325 0.00543 -0.01383 -0.00943 -0.00314 0.03316 0.00239 -0.03856 -0.02630 -0.00964 -0.00189 -0.00112 -0.00045 -0.00735 -0.03856 1.88504 0.02031 -0.00237 0.05915 0.00917 0.00823 0.00325 -0.02630 0.02031 1.89667 0.09180 0.00900 0.03493 0.00053 0.00543 -0.00964 -0.00237 0.09180 1.74910 0.00829 0.00053 0.02876 -0.01383 -0.00189 0.05915 0.00900 0.00829 0.00227 0.00058 0.00043 -0.00943 -0.00112 0.00917 0.03493 0.00053 0.00058 0.00103 0.00010 -0.00314 -0.00045 0.00823 0.00053 0.02876 0.00043 0.00010 0.00067 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.50373953710295E+00 9.31247031357733E-17 -2.46425071203085E-01 6.96486151695743E+00 3.74436766332811E-17 5.11815393712937E-01 8.74647669494508E+00 -3.17808403565811E+00 3.87268435954739E-01 1.21160978782604E+01 -2.97094047234663E+00 -3.46773607740437E-01 8.74647669494508E+00 3.17808403565811E+00 3.87268435954739E-01 1.21160978782604E+01 2.97094047234663E+00 -3.46773607740437E-01 1.37870581952687E+01 -7.52832679752750E-20 -4.64689342646385E-01 1.71611700030997E+01 1.71301284145021E-16 -3.88924458820411E-01 8.36898857401181E+00 -2.18864811518171E+00 3.95131576541785E+00 7.84236340592798E+00 5.42459839352940E-16 3.11059759995816E+00 8.36898857401181E+00 2.18864811518171E+00 3.95131576541785E+00 Reduced coordinates (xred) 1.70759282121776E-01 1.70759282121776E-01 -8.20948157605491E-03 3.39441542420307E-01 3.39441542420307E-01 1.70507774412486E-02 6.94536949243107E-01 1.58004779791122E-01 1.29015812978620E-02 8.41274550140448E-01 3.39712879946677E-01 -1.15525239778101E-02 1.58004779791122E-01 6.94536949243107E-01 1.29015812978620E-02 3.39712879946677E-01 8.41274550140448E-01 -1.15525239778101E-02 6.71930129241815E-01 6.71930129241815E-01 -1.54808054976705E-02 8.36371836167386E-01 8.36371836167386E-01 -1.29567505594103E-02 5.92620042108749E-01 2.23126942420379E-01 1.31635364125106E-01 3.82207732953125E-01 3.82207732953125E-01 1.03627417302568E-01 2.23126942420379E-01 5.92620042108749E-01 1.31635364125106E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13064E-02 3.66465E-03 (free atoms) -4.95094765814295E-03 1.55589609925246E-19 3.54961223721908E-03 2.92334415156618E-03 -3.66613065370281E-21 -1.13063674464893E-02 -1.36370909506900E-03 -6.14536971322777E-03 1.22047203800852E-03 -2.71415902961471E-03 -1.45011355434925E-03 -8.68790026768477E-04 -1.36370909506900E-03 6.14536971322777E-03 1.22047203800852E-03 -2.71415902961471E-03 1.45011355434925E-03 -8.68790026768477E-04 1.15943545353482E-03 7.52724012145061E-20 6.08639083187598E-03 7.33591228136043E-03 2.09487150774641E-20 -1.53972525503169E-03 2.60648823754096E-03 3.75132699546885E-03 2.47776183523347E-03 -3.52498445403298E-03 -8.50563138330269E-20 -2.44879806052115E-03 2.60648823754096E-03 -3.75132699546885E-03 2.47776183523347E-03 Reduced forces (fred) 5.07932302139566E-02 5.07932302139566E-02 -1.06549170029370E-01 -2.99914486554722E-02 -2.99914486554722E-02 3.39384695274298E-01 -2.24106680992198E-02 5.03920546108630E-02 -3.66350671575723E-02 1.92557829455981E-02 3.64349308117028E-02 2.60785827002044E-02 5.03920546108630E-02 -2.24106680992198E-02 -3.66350671575723E-02 3.64349308117028E-02 1.92557829455981E-02 2.60785827002044E-02 -1.18949898031657E-02 -1.18949898031657E-02 -1.82695981496507E-01 -7.52612847206501E-02 -7.52612847206501E-02 4.62181323009567E-02 -4.52019441690713E-03 -4.89612666046569E-02 -7.43752977596805E-02 3.61638537179514E-02 3.61638537179514E-02 7.35058883847193E-02 -4.89612666046569E-02 -4.52019441690713E-03 -7.43752977596805E-02 Scale of Primitive Cell (acell) [bohr] 1.18467604240924E+01 1.18467604240924E+01 3.00171294521018E+01 Real space primitive translations (rprimd) [bohr] 1.02592945272640E+01 -5.92338021204620E+00 0.00000000000000E+00 1.02592945272640E+01 5.92338021204620E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00171294521018E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64826403494687E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18464997924961E+01 1.18464997924961E+01 3.00171294521018E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.12147205070212E-05 0.00000000000000E+00 -2.37232022785423E-06 0.00000000000000E+00 3.96955120456560E-05 0.00000000000000E+00 -2.37232022785423E-06 0.00000000000000E+00 6.99682072064413E-05 Total energy (etotal) [Ha]= -8.68395581555495E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.25893E-04 Relative =-4.90438E-06 --- Iteration: ( 8/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.852774430606 -8.685E+01 4.597E-04 3.893E+00 1.212E-01 1.325E-01 ETOT 2 -86.841137219315 1.164E-02 9.918E-06 3.394E-01 1.092E-01 2.329E-02 ETOT 3 -86.840257767384 8.795E-04 1.908E-05 5.761E-02 1.242E-02 1.088E-02 ETOT 4 -86.839939269097 3.185E-04 6.644E-06 9.304E-03 7.062E-03 7.889E-03 ETOT 5 -86.839801850026 1.374E-04 2.873E-06 5.112E-03 2.233E-03 7.599E-03 ETOT 6 -86.839713929538 8.792E-05 1.210E-06 2.989E-03 7.207E-04 7.524E-03 ETOT 7 -86.839687085298 2.684E-05 1.385E-06 1.885E-03 6.717E-04 7.662E-03 ETOT 8 -86.839689557194 -2.472E-06 2.759E-07 1.150E-03 8.792E-04 7.600E-03 ETOT 9 -86.839723487442 -3.393E-05 4.842E-07 7.279E-04 9.183E-04 7.444E-03 ETOT 10 -86.839782139925 -5.865E-05 4.862E-07 4.077E-04 6.077E-04 7.374E-03 ETOT 11 -86.839840699292 -5.856E-05 2.442E-07 2.429E-04 2.346E-04 7.338E-03 ETOT 12 -86.839902879444 -6.218E-05 9.522E-08 1.252E-04 2.548E-04 7.285E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.548E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.91227719E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.50321836E-05 sigma(3 1)= 6.88546720E-07 sigma(3 3)= 3.64825370E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90030249 2 1.20000 2.62956254 3 1.90363 0.91042278 4 1.20000 2.59024734 5 1.90363 0.91042278 6 1.20000 2.59024734 7 1.90363 0.91427270 8 1.20000 2.61933689 9 1.41465 4.67870587 10 1.50737 2.82422734 11 1.41465 4.67870587 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810809397605566 Compensation charge over fine fft grid = 1.810773647691452 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04135 0.00000 -0.00005 0.00011 0.00000 -0.00080 0.00352 0.04135 38.78588 0.00000 -0.00000 0.00044 0.00000 0.01500 -0.07337 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.00005 -0.00000 0.00000 0.07304 -0.00002 0.00000 -0.01325 0.00011 0.00011 0.00044 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01274 0.00000 0.00000 -0.01267 0.00000 0.00000 19.64223 0.00000 0.00000 -0.00080 0.01500 0.00000 -0.01325 0.00011 0.00000 19.50941 0.01829 0.00352 -0.07337 0.00000 0.00011 -0.01274 0.00000 0.01829 19.59543 Atom # 11 0.64675 -1.86320 0.00267 0.00204 0.00084 -0.01901 -0.01452 -0.00597 -1.86320 5.43731 -0.00724 -0.00553 -0.00229 0.05175 0.03958 0.01636 0.00267 -0.00724 -0.36453 -0.00108 -0.00107 1.26675 0.00574 0.00572 0.00204 -0.00553 -0.00108 -0.36200 0.00027 0.00574 1.25320 -0.00160 0.00084 -0.00229 -0.00107 0.00027 -0.36188 0.00572 -0.00160 1.25282 -0.01901 0.05175 1.26675 0.00574 0.00572 -1.86111 -0.02918 -0.02938 -0.01452 0.03958 0.00574 1.25320 -0.00160 -0.02918 -1.79142 0.00895 -0.00597 0.01636 0.00572 -0.00160 1.25282 -0.02938 0.00895 -1.79077 Augmentation waves occupancies Rhoij: Atom # 1 1.16766 -0.00155 0.00000 0.01743 -0.11216 0.00000 -0.00007 0.00021 -0.00155 0.00000 0.00000 -0.00006 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27541 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01743 -0.00006 0.00000 0.45700 0.11172 0.00000 -0.00042 -0.00016 -0.11216 0.00007 0.00000 0.11172 0.97251 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00861 0.03329 -0.00829 0.00263 0.00796 -0.01365 -0.00956 -0.00352 0.03329 0.00241 -0.03788 -0.02656 -0.01127 -0.00187 -0.00113 -0.00050 -0.00829 -0.03788 1.89099 0.01767 -0.00573 0.05862 0.00912 0.00909 0.00263 -0.02656 0.01767 1.89711 0.09017 0.00896 0.03528 0.00094 0.00796 -0.01127 -0.00573 0.09017 1.74753 0.00922 0.00097 0.02927 -0.01365 -0.00187 0.05862 0.00896 0.00922 0.00224 0.00058 0.00048 -0.00956 -0.00113 0.00912 0.03528 0.00097 0.00058 0.00104 0.00012 -0.00352 -0.00050 0.00909 0.00094 0.02927 0.00048 0.00012 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47069333348479E+00 1.00173626775200E-16 -2.26181998519702E-01 6.96595781766678E+00 1.71919046338236E-17 4.49331960013911E-01 8.73144003533209E+00 -3.17168523093663E+00 3.96794773679411E-01 1.21002463029968E+01 -2.96328100571444E+00 -3.27010245049713E-01 8.73144003533209E+00 3.17168523093663E+00 3.96794773679411E-01 1.21002463029968E+01 2.96328100571444E+00 -3.27010245049713E-01 1.37733859505552E+01 5.90732539118522E-17 -4.51678649822518E-01 1.71645387397360E+01 -9.47949797133950E-17 -3.74241351966982E-01 8.38190140784770E+00 -2.17262878036299E+00 3.93333595198869E+00 7.79550856719722E+00 3.13127859467377E-16 3.09032756660738E+00 8.38190140784770E+00 2.17262878036299E+00 3.93333595198869E+00 Reduced coordinates (xred) 1.69345332225583E-01 1.69345332225583E-01 -7.54385550437722E-03 3.39889563137442E-01 3.39889563137442E-01 1.49865833798806E-02 6.94069759708966E-01 1.57995503058824E-01 1.32343089066339E-02 8.40831612146658E-01 3.39981576055675E-01 -1.09067832685683E-02 1.57995503058824E-01 6.94069759708966E-01 1.32343089066339E-02 3.39981576055675E-01 8.40831612146658E-01 -1.09067832685683E-02 6.72043996847746E-01 6.72043996847746E-01 -1.50648526008866E-02 8.37508312052723E-01 8.37508312052723E-01 -1.24820839035772E-02 5.92585108732578E-01 2.25370119347945E-01 1.31188681089446E-01 3.80365783240750E-01 3.80365783240750E-01 1.03071795174933E-01 2.25370119347945E-01 5.92585108732578E-01 1.31188681089446E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.28490E-03 3.03172E-03 (free atoms) 7.13054086904585E-05 5.57835791164362E-20 1.88689902636920E-03 -1.58661346613834E-03 1.39120297355184E-20 -6.52966162844109E-04 1.23383208847202E-03 -5.15484525686200E-03 -1.49087773569772E-04 -3.04873361489224E-03 -5.76171538972539E-04 -1.70410369476046E-03 1.23383208847202E-03 5.15484525686200E-03 -1.49087773569772E-04 -3.04873361489224E-03 5.76171538972539E-04 -1.70410369476046E-03 4.78267440639443E-03 -1.16801317199231E-19 7.00459589657900E-03 -6.37411381191619E-04 2.15491434604451E-20 -3.79234507849067E-03 -3.14252396732060E-03 1.84235641758771E-03 2.61087560909123E-03 7.28489601972671E-03 1.20646870795065E-19 -5.96155196313542E-03 -3.14252396732061E-03 -1.84235641758771E-03 2.61087560909123E-03 Reduced forces (fred) -7.30693912052204E-04 -7.30693912052205E-04 -5.65735375686122E-02 1.62586376234102E-02 1.62586376234102E-02 1.95774152344417E-02 -4.31422114896137E-02 1.78551088111937E-02 4.46999157941159E-03 2.78326234610383E-02 3.46504653475883E-02 5.10929164990082E-02 1.78551088111937E-02 -4.31422114896137E-02 4.46999157941159E-03 3.46504653475883E-02 2.78326234610383E-02 5.10929164990082E-02 -4.90099017207923E-02 -4.90099017207923E-02 -2.10013765214865E-01 6.53179925987614E-03 6.53179925987614E-03 1.13703157282330E-01 4.31029584167301E-02 2.13023419263999E-02 -7.82800071936624E-02 -7.46511277237784E-02 -7.46511277237784E-02 1.78740928497190E-01 2.13023419263999E-02 4.31029584167301E-02 -7.82800071936624E-02 Scale of Primitive Cell (acell) [bohr] 1.18330070567316E+01 1.18330070567316E+01 2.99822813929115E+01 Real space primitive translations (rprimd) [bohr] 1.02473841111296E+01 -5.91650352836579E+00 0.00000000000000E+00 1.02473841111296E+01 5.91650352836579E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99822813929115E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63557254333202E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18327467277127E+01 1.18327467277127E+01 2.99822813929115E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.91227719023289E-05 0.00000000000000E+00 6.88546719543280E-07 0.00000000000000E+00 -1.50321836017088E-05 0.00000000000000E+00 6.88546719543280E-07 0.00000000000000E+00 3.64825370149961E-05 Total energy (etotal) [Ha]= -8.68399028794435E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.44724E-04 Relative =-3.96966E-06 --- Iteration: ( 9/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.843725283258 -8.684E+01 1.876E-05 8.926E-01 7.177E-02 7.556E-02 ETOT 2 -86.840776828426 2.948E-03 3.045E-06 7.556E-02 5.133E-02 2.503E-02 ETOT 3 -86.840499663275 2.772E-04 1.111E-05 1.683E-02 1.240E-02 1.418E-02 ETOT 4 -86.840438334062 6.133E-05 4.284E-06 3.670E-03 4.782E-03 1.012E-02 ETOT 5 -86.840428740878 9.593E-06 4.370E-07 8.871E-04 8.127E-04 9.305E-03 ETOT 6 -86.840419813127 8.928E-06 4.179E-07 4.009E-04 9.192E-04 8.386E-03 ETOT 7 -86.840417858665 1.954E-06 2.089E-07 2.037E-04 9.150E-04 7.504E-03 ETOT 8 -86.840422455398 -4.597E-06 1.014E-07 8.963E-05 6.360E-04 6.868E-03 ETOT 9 -86.840428489629 -6.034E-06 1.265E-07 4.642E-05 4.203E-04 6.447E-03 ETOT 10 -86.840432870604 -4.381E-06 7.440E-08 2.738E-05 1.807E-04 6.393E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 1.807E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.89320735E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.35505864E-05 sigma(3 1)= 1.12940301E-06 sigma(3 3)= -1.52677512E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89773715 2 1.20000 2.61993676 3 1.90363 0.90957567 4 1.20000 2.59695503 5 1.90363 0.90957567 6 1.20000 2.59695503 7 1.90363 0.90871606 8 1.20000 2.61127224 9 1.41465 4.68028687 10 1.50737 2.81976093 11 1.41465 4.68028687 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809234728039614 Compensation charge over fine fft grid = 1.809245463133051 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33763 0.04039 0.00000 -0.00004 0.00011 0.00000 -0.00073 0.00358 0.04039 38.79580 0.00000 -0.00001 0.00046 0.00000 0.01377 -0.07454 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01408 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.07304 -0.00002 0.00000 -0.01464 0.00012 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00012 -0.01413 0.00000 0.00000 -0.01408 0.00000 0.00000 19.69046 0.00000 0.00000 -0.00073 0.01377 0.00000 -0.01464 0.00012 0.00000 19.55780 0.01839 0.00358 -0.07454 0.00000 0.00012 -0.01413 0.00000 0.01839 19.64372 Atom # 11 0.64640 -1.86205 0.00267 0.00205 0.00083 -0.01894 -0.01459 -0.00589 -1.86205 5.43350 -0.00721 -0.00556 -0.00225 0.05157 0.03978 0.01613 0.00267 -0.00721 -0.36384 -0.00111 -0.00105 1.26305 0.00588 0.00563 0.00205 -0.00556 -0.00111 -0.36133 0.00026 0.00588 1.24960 -0.00154 0.00083 -0.00225 -0.00105 0.00026 -0.36121 0.00563 -0.00154 1.24919 -0.01894 0.05157 1.26305 0.00588 0.00563 -1.84162 -0.02990 -0.02895 -0.01459 0.03978 0.00588 1.24960 -0.00154 -0.02990 -1.77249 0.00864 -0.00589 0.01613 0.00563 -0.00154 1.24919 -0.02895 0.00864 -1.77163 Augmentation waves occupancies Rhoij: Atom # 1 1.16744 -0.00155 0.00000 0.01633 -0.11402 0.00000 -0.00006 0.00022 -0.00155 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27262 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01633 -0.00005 0.00000 0.45628 0.11203 0.00000 -0.00042 -0.00016 -0.11402 0.00007 0.00000 0.11203 0.97008 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00825 0.03317 -0.00907 0.00374 0.00771 -0.01366 -0.00956 -0.00348 0.03317 0.00240 -0.03775 -0.02680 -0.01113 -0.00186 -0.00114 -0.00050 -0.00907 -0.03775 1.89074 0.01785 -0.00574 0.05844 0.00936 0.00897 0.00374 -0.02680 0.01785 1.89469 0.08904 0.00924 0.03530 0.00100 0.00771 -0.01113 -0.00574 0.08904 1.74613 0.00909 0.00103 0.02917 -0.01366 -0.00186 0.05844 0.00924 0.00909 0.00223 0.00059 0.00047 -0.00956 -0.00114 0.00936 0.03530 0.00103 0.00059 0.00104 0.00012 -0.00348 -0.00050 0.00897 0.00100 0.02917 0.00047 0.00012 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47291104361608E+00 -3.31021017803084E-17 -2.24447810365649E-01 6.97573522861842E+00 2.19669943382873E-16 4.46503876240760E-01 8.73254330925440E+00 -3.18342616088278E+00 3.97672343390013E-01 1.20952853785359E+01 -2.96777607633481E+00 -3.41710283174053E-01 8.73254330925439E+00 3.18342616088278E+00 3.97672343390013E-01 1.20952853785359E+01 2.96777607633481E+00 -3.41710283174053E-01 1.37748079153476E+01 4.98999179445183E-17 -4.36632149539601E-01 1.71686536465432E+01 -1.18870512945088E-16 -3.92149081505411E-01 8.37968236053513E+00 -2.16883482725685E+00 3.94915565242854E+00 7.80149376802491E+00 2.23113008728684E-16 3.09139652149188E+00 8.37968236053513E+00 2.16883482725685E+00 3.94915565242854E+00 Reduced coordinates (xred) 1.69435646014296E-01 1.69435646014296E-01 -7.48522452489493E-03 3.40330688014105E-01 3.40330688014105E-01 1.48906855426801E-02 6.95042403965820E-01 1.57040530707184E-01 1.32621778433305E-02 8.40880620724767E-01 3.39323804958218E-01 -1.13958705494000E-02 1.57040530707184E-01 6.95042403965820E-01 1.32621778433305E-02 3.39323804958218E-01 8.40880620724767E-01 -1.13958705494000E-02 6.72042401474700E-01 6.72042401474700E-01 -1.45614682930834E-02 8.37620625827731E-01 8.37620625827731E-01 -1.30779797651729E-02 5.92093676797816E-01 2.25558647906432E-01 1.31702406425924E-01 3.80617620163821E-01 3.80617620163821E-01 1.03096559601756E-01 2.25558647906432E-01 5.92093676797816E-01 1.31702406425924E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.39324E-03 2.37012E-03 (free atoms) 8.04518853784886E-04 -5.50616174047068E-20 2.01994198235589E-03 -1.55037451135934E-03 5.82016184250678E-20 6.88144742690781E-04 1.35315544445121E-03 -1.93215614442539E-03 6.22998026027631E-04 -1.62764179849351E-03 3.60965701668517E-04 -1.36445428834007E-03 1.35315544445121E-03 1.93215614442539E-03 6.22998026027631E-04 -1.62764179849351E-03 -3.60965701668517E-04 -1.36445428834007E-03 3.38768754660570E-03 -8.13620447552425E-20 6.26678908170376E-03 -2.40796520263795E-03 1.78830844948547E-19 -3.60570429767410E-03 -3.03906899721355E-03 5.45437325571539E-04 6.22078870010997E-04 6.39324401611841E-03 -1.79716925098378E-19 -5.13041672447343E-03 -3.03906899721355E-03 -5.45437325571538E-04 6.22078870010997E-04 Reduced forces (fred) -8.24508442536094E-03 -8.24508442536093E-03 -6.05688651686493E-02 1.58889610565962E-02 1.58889610565962E-02 -2.06343283622140E-02 -2.53005840657989E-02 -2.43495209385498E-03 -1.86808748807687E-02 1.88167126540953E-02 1.45449518480858E-02 4.09137730395935E-02 -2.43495209385498E-03 -2.53005840657989E-02 -1.86808748807687E-02 1.45449518480858E-02 1.88167126540953E-02 4.09137730395935E-02 -3.47186019284718E-02 -3.47186019284718E-02 -1.87912477806604E-01 2.46779504242543E-02 2.46779504242543E-02 1.08118658531532E-01 3.43732191323587E-02 2.79183737585708E-02 -1.86533135758764E-02 -6.55209463604744E-02 -6.55209463604744E-02 1.53837843640039E-01 2.79183737585708E-02 3.43732191323587E-02 -1.86533135758764E-02 Scale of Primitive Cell (acell) [bohr] 1.18342567902264E+01 1.18342567902264E+01 2.99854479473747E+01 Real space primitive translations (rprimd) [bohr] 1.02484663803361E+01 -5.91712839511322E+00 0.00000000000000E+00 1.02484663803361E+01 5.91712839511322E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99854479473747E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63672456917800E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18339964337131E+01 1.18339964337131E+01 2.99854479473747E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.89320735430349E-05 0.00000000000000E+00 1.12940300744671E-06 0.00000000000000E+00 -7.35505864445739E-05 0.00000000000000E+00 1.12940300744671E-06 0.00000000000000E+00 -1.52677511763972E-05 Total energy (etotal) [Ha]= -8.68404328706045E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.29991E-04 Relative =-6.10306E-06 --- Iteration: ( 10/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -87.363261625628 -8.736E+01 2.355E-02 1.284E+02 9.401E-01 9.437E-01 ETOT 2 -86.893575556142 4.697E-01 2.343E-03 9.191E+00 9.703E+01 9.653E+01 ETOT 3 -86.851329545809 4.225E-02 1.085E-03 2.497E+00 1.139E+02 1.137E+02 ETOT 4 -86.841627621309 9.702E-03 7.768E-04 6.725E-01 9.040E+01 3.322E+01 ETOT 5 -86.839165046010 2.463E-03 3.681E-04 1.802E-01 2.949E+02 2.898E+02 ETOT 6 -86.834731131328 4.434E-03 5.358E-04 9.276E-02 2.879E+02 1.935E+00 ETOT 7 -86.832826777130 1.904E-03 1.111E-03 5.838E-02 1.944E+00 2.937E-02 ETOT 8 -86.829373264485 3.454E-03 4.654E-04 2.935E-02 1.243E-02 2.793E-02 ETOT 9 -86.828758150426 6.151E-04 1.731E-04 2.637E-02 1.576E-03 2.793E-02 ETOT 10 -86.827566891033 1.191E-03 5.391E-05 1.672E-02 2.555E-03 3.007E-02 ETOT 11 -86.826577698640 9.892E-04 4.251E-05 1.231E-02 3.176E-03 2.993E-02 ETOT 12 -86.825793253336 7.844E-04 1.150E-05 5.356E-03 2.562E-03 2.894E-02 ETOT 13 -86.825080073940 7.132E-04 1.454E-05 2.967E-03 2.029E-03 2.899E-02 ETOT 14 -86.824739897160 3.402E-04 1.002E-05 1.629E-03 7.670E-04 2.902E-02 ETOT 15 -86.824507734344 2.322E-04 6.137E-06 8.805E-04 8.494E-04 2.903E-02 ETOT 16 -86.824392450672 1.153E-04 1.220E-05 4.429E-04 6.334E-04 2.907E-02 ETOT 17 -86.824374586721 1.786E-05 7.347E-06 1.552E-04 4.156E-04 2.896E-02 ETOT 18 -86.824395344971 -2.076E-05 8.922E-06 6.465E-05 1.636E-04 2.892E-02 At SCF step 18, forces are converged : for the second time, max diff in force= 1.636E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.85192137E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.17230491E-05 sigma(3 1)= 6.15503662E-06 sigma(3 3)= 3.06543003E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.85898743 2 1.20000 2.60943516 3 1.90363 0.88111131 4 1.20000 2.57232845 5 1.90363 0.88111131 6 1.20000 2.57232845 7 1.90363 0.85131729 8 1.20000 2.59355101 9 1.41465 4.64481952 10 1.50737 2.79094415 11 1.41465 4.64481952 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.781259340981947 Compensation charge over fine fft grid = 1.781268383023256 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04439 0.00000 0.00001 0.00013 0.00000 -0.00015 0.00422 0.04439 38.78334 0.00000 -0.00009 0.00057 0.00000 0.00418 -0.08738 0.00000 0.00000 0.07286 0.00000 0.00000 -0.00816 0.00000 0.00000 0.00001 -0.00009 0.00000 0.07295 -0.00003 0.00000 -0.00856 0.00014 0.00013 0.00057 0.00000 -0.00003 0.07286 0.00000 0.00014 -0.00808 0.00000 0.00000 -0.00816 0.00000 0.00000 19.50953 0.00000 0.00000 -0.00015 0.00418 0.00000 -0.00856 0.00014 0.00000 19.38194 0.02232 0.00422 -0.08738 0.00000 0.00014 -0.00808 0.00000 0.02232 19.46774 Atom # 11 0.64650 -1.86236 0.00256 0.00217 0.00058 -0.01819 -0.01546 -0.00412 -1.86236 5.43449 -0.00692 -0.00591 -0.00157 0.04947 0.04235 0.01126 0.00256 -0.00692 -0.36334 -0.00136 -0.00074 1.26052 0.00725 0.00399 0.00217 -0.00591 -0.00136 -0.36109 0.00023 0.00725 1.24851 -0.00136 0.00058 -0.00157 -0.00074 0.00023 -0.36079 0.00399 -0.00136 1.24715 -0.01819 0.04947 1.26052 0.00725 0.00399 -1.82936 -0.03695 -0.02054 -0.01546 0.04235 0.00725 1.24851 -0.00136 -0.03695 -1.76772 0.00764 -0.00412 0.01126 0.00399 -0.00136 1.24715 -0.02054 0.00764 -1.76190 Augmentation waves occupancies Rhoij: Atom # 1 1.16474 -0.00139 0.00000 0.00957 -0.12867 0.00000 -0.00000 0.00027 -0.00139 0.00000 0.00000 0.00002 0.00011 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.20282 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00957 0.00002 0.00000 0.44426 0.12953 0.00000 -0.00040 -0.00020 -0.12867 0.00011 0.00000 0.12953 0.93603 0.00000 -0.00020 -0.00137 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00040 -0.00020 0.00000 0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00020 -0.00137 0.00000 0.00000 0.00000 Atom # 11 2.00522 0.03118 -0.01374 0.01849 0.00353 -0.01342 -0.00940 -0.00256 0.03118 0.00231 -0.03645 -0.02941 -0.00769 -0.00181 -0.00121 -0.00034 -0.01374 -0.03645 1.87368 0.02163 -0.00415 0.05611 0.01210 0.00655 0.01849 -0.02941 0.02163 1.86460 0.07927 0.01219 0.03520 0.00105 0.00353 -0.00769 -0.00415 0.07927 1.72788 0.00659 0.00102 0.02754 -0.01342 -0.00181 0.05611 0.01219 0.00659 0.00211 0.00070 0.00033 -0.00940 -0.00121 0.01210 0.03520 0.00102 0.00070 0.00105 0.00010 -0.00256 -0.00034 0.00655 0.00105 0.02754 0.00033 0.00010 0.00061 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.54257742884946E+00 -1.98953334005241E-17 -2.24916500685618E-01 7.11249238881049E+00 -1.47889301926402E-16 4.80939929916568E-01 8.76845927978764E+00 -3.32898136559510E+00 4.03868248593160E-01 1.20625991419523E+01 -3.03346114185664E+00 -5.56374740572195E-01 8.76845927978764E+00 3.32898136559510E+00 4.03868248593160E-01 1.20625991419523E+01 3.03346114185664E+00 -5.56374740572195E-01 1.38058853649822E+01 -1.17447317012428E-16 -2.61875549562978E-01 1.72220227560179E+01 -2.28807342772047E-16 -6.42802008798598E-01 8.34557559685091E+00 -2.14166952411713E+00 4.16968423188010E+00 7.92387990859334E+00 2.98272002389696E-16 3.14348690899362E+00 8.34557559685091E+00 2.14166952411713E+00 4.16968423188010E+00 Reduced coordinates (xred) 1.72271791222312E-01 1.72271791222312E-01 -7.47643344375857E-03 3.45872977651017E-01 3.45872977651017E-01 1.59868900925732E-02 7.06785439155839E-01 1.46016350912313E-01 1.34249558011516E-02 8.42085686952120E-01 3.31097173672466E-01 -1.84944132822463E-02 1.46016350912313E-01 7.06785439155839E-01 1.34249558011516E-02 3.31097173672466E-01 8.42085686952120E-01 -1.84944132822463E-02 6.71365594402216E-01 6.71365594402216E-01 -8.70498656562328E-03 8.37488740398314E-01 8.37488740398314E-01 -2.13673359742269E-02 5.86219325087059E-01 2.25453693062135E-01 1.38604177755352E-01 3.85329894039100E-01 3.85329894039100E-01 1.04492425343518E-01 2.25453693062135E-01 5.86219325087059E-01 1.38604177755352E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.89228E-02 1.31282E-02 (free atoms) 7.02242679526140E-04 -2.05826598602504E-19 -2.58163704162194E-03 -3.70623369115234E-04 -1.65513188010751E-19 1.11603471476481E-02 1.25918975534534E-03 2.89227906920036E-02 3.43088495621616E-03 1.59999399961101E-02 9.35844445185476E-03 1.46801035714348E-02 1.25918975534534E-03 -2.89227906920036E-02 3.43088495621616E-03 1.59999399961101E-02 -9.35844445185475E-03 1.46801035714348E-02 -1.14164304643873E-02 -8.47413456705624E-22 -1.58420428319535E-02 -1.59851042300993E-02 -2.66390232590810E-19 1.09961539206002E-02 2.19237957769387E-03 -6.11319997148744E-03 -2.75983331413959E-02 -1.18331032742230E-02 -8.08382300033132E-20 1.52418680328170E-02 2.19237957769387E-03 6.11319997148744E-03 -2.75983331413959E-02 Reduced forces (fred) -7.22041910754178E-03 -7.22041910754178E-03 7.76644069408140E-02 3.81072830530166E-03 3.81072830530167E-03 -3.35741131887055E-01 1.58751975122117E-01 -1.84645809360877E-01 -1.03212667431857E-01 -1.08954469358135E-01 -2.20066468376354E-01 -4.41627354784513E-01 -1.84645809360877E-01 1.58751975122117E-01 -1.03212667431857E-01 -2.20066468376354E-01 -1.08954469358135E-01 -4.41627354784513E-01 1.17383085745525E-01 1.17383085745525E-01 4.76582432556691E-01 1.64357928368777E-01 1.64357928368777E-01 -3.30801642176927E-01 -5.88326679876076E-02 1.37488248795615E-02 8.30251557993958E-01 1.21667291769233E-01 1.21667291769233E-01 -4.58527136988698E-01 1.37488248795615E-02 -5.88326679876076E-02 8.30251557993958E-01 Scale of Primitive Cell (acell) [bohr] 1.18729132378617E+01 1.18729132378617E+01 3.00833950275290E+01 Real space primitive translations (rprimd) [bohr] 1.02819428639883E+01 -5.93645661893086E+00 0.00000000000000E+00 1.02819428639883E+01 5.93645661893086E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00833950275290E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.67247904893718E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18726520308972E+01 1.18726520308972E+01 3.00833950275290E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.85192137305705E-06 0.00000000000000E+00 6.15503662377185E-06 0.00000000000000E+00 -4.17230491362363E-05 0.00000000000000E+00 6.15503662377185E-06 0.00000000000000E+00 3.06543003305523E-05 Total energy (etotal) [Ha]= -8.68243953449710E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.60375E-02 Relative = 1.84695E-04 --- Iteration: ( 11/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -87.195932643789 -8.720E+01 1.857E-02 7.912E+01 7.599E-01 7.709E-01 ETOT 2 -86.890417257860 3.055E-01 2.487E-03 3.808E+00 3.217E+02 3.210E+02 ETOT 3 -86.858323614777 3.209E-02 2.142E-03 5.219E-01 3.210E+02 7.481E+01 ETOT 4 -86.852406049587 5.918E-03 9.365E-04 2.173E-01 5.336E+01 2.145E+01 ETOT 5 -86.848661805271 3.744E-03 6.229E-04 1.137E-01 1.878E+02 1.879E+02 ETOT 6 -86.846247369816 2.414E-03 4.292E-04 6.394E-02 1.430E+02 4.485E+01 ETOT 7 -86.844202289783 2.045E-03 3.620E-04 3.348E-02 4.487E+01 1.952E-02 ETOT 8 -86.842297129194 1.905E-03 2.690E-04 1.828E-02 6.605E-03 1.345E-02 ETOT 9 -86.841184167569 1.113E-03 1.493E-04 1.127E-02 4.811E-03 9.005E-03 ETOT 10 -86.840599745236 5.844E-04 6.646E-05 5.772E-03 2.902E-03 6.321E-03 ETOT 11 -86.840420408970 1.793E-04 2.522E-05 4.202E-03 1.141E-03 5.267E-03 ETOT 12 -86.840321814285 9.859E-05 1.521E-05 2.287E-03 1.079E-03 4.769E-03 ETOT 13 -86.840312807783 9.007E-06 3.494E-06 1.205E-03 1.369E-03 4.196E-03 ETOT 14 -86.840416390844 -1.036E-04 3.719E-06 5.090E-04 1.442E-03 3.620E-03 ETOT 15 -86.840553554259 -1.372E-04 2.416E-06 1.944E-04 4.007E-04 3.370E-03 ETOT 16 -86.840613893691 -6.034E-05 9.445E-07 1.341E-04 1.855E-04 3.365E-03 At SCF step 16, forces are converged : for the second time, max diff in force= 1.855E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.86875001E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.24103188E-05 sigma(3 1)= 1.26401274E-06 sigma(3 3)= 4.28308058E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89192766 2 1.20000 2.61236581 3 1.90363 0.90363035 4 1.20000 2.59369398 5 1.90363 0.90363035 6 1.20000 2.59369398 7 1.90363 0.90194252 8 1.20000 2.60201139 9 1.41465 4.67130687 10 1.50737 2.82350188 11 1.41465 4.67130687 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.807422927107507 Compensation charge over fine fft grid = 1.807355066614480 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04204 0.00000 -0.00004 0.00012 0.00000 -0.00069 0.00365 0.04204 38.78443 0.00000 -0.00002 0.00046 0.00000 0.01324 -0.07583 0.00000 0.00000 0.07292 0.00000 0.00000 -0.01163 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.07303 -0.00002 0.00000 -0.01218 0.00012 0.00012 0.00046 0.00000 -0.00002 0.07294 0.00000 0.00012 -0.01167 0.00000 0.00000 -0.01163 0.00000 0.00000 19.61051 0.00000 0.00000 -0.00069 0.01324 0.00000 -0.01218 0.00012 0.00000 19.47880 0.01916 0.00365 -0.07583 0.00000 0.00012 -0.01167 0.00000 0.01916 19.56492 Atom # 11 0.64674 -1.86317 0.00267 0.00208 0.00077 -0.01896 -0.01476 -0.00551 -1.86317 5.43720 -0.00722 -0.00563 -0.00211 0.05159 0.04028 0.01507 0.00267 -0.00722 -0.36443 -0.00115 -0.00099 1.26626 0.00612 0.00529 0.00208 -0.00563 -0.00115 -0.36192 0.00026 0.00612 1.25280 -0.00155 0.00077 -0.00211 -0.00099 0.00026 -0.36176 0.00529 -0.00155 1.25222 -0.01896 0.05159 1.26626 0.00612 0.00529 -1.85865 -0.03112 -0.02718 -0.01476 0.04028 0.00612 1.25280 -0.00155 -0.03112 -1.78945 0.00872 -0.00551 0.01507 0.00529 -0.00155 1.25222 -0.02718 0.00872 -1.78776 Augmentation waves occupancies Rhoij: Atom # 1 1.16647 -0.00153 0.00000 0.01624 -0.11515 0.00000 -0.00006 0.00023 -0.00153 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26150 0.00000 0.00000 -0.00175 0.00000 0.00000 0.01624 -0.00004 0.00000 0.45501 0.11597 0.00000 -0.00042 -0.00017 -0.11515 0.00007 0.00000 0.11597 0.96722 0.00000 -0.00017 -0.00145 0.00000 0.00000 -0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00017 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00017 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00805 0.03301 -0.01020 0.00583 0.00649 -0.01373 -0.00956 -0.00329 0.03301 0.00239 -0.03777 -0.02724 -0.01034 -0.00187 -0.00115 -0.00046 -0.01020 -0.03777 1.88958 0.01907 -0.00437 0.05841 0.00980 0.00849 0.00583 -0.02724 0.01907 1.89200 0.08802 0.00970 0.03531 0.00094 0.00649 -0.01034 -0.00437 0.08802 1.74510 0.00858 0.00096 0.02891 -0.01373 -0.00187 0.05841 0.00970 0.00858 0.00223 0.00061 0.00044 -0.00956 -0.00115 0.00980 0.03531 0.00096 0.00061 0.00104 0.00011 -0.00329 -0.00046 0.00849 0.00094 0.02891 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48494031324189E+00 3.90559026932143E-17 -2.24784074893710E-01 6.99022792431126E+00 -2.03297487505164E-16 4.58126133485798E-01 8.73974763854274E+00 -3.20343182282129E+00 3.97730446668647E-01 1.20922008395342E+01 -2.97584849072123E+00 -3.69530341418172E-01 8.73974763854274E+00 3.20343182282129E+00 3.97730446668647E-01 1.20922008395342E+01 2.97584849072123E+00 -3.69530341418172E-01 1.37832955997581E+01 -5.11447744212283E-18 -4.11312433402185E-01 1.71726933582378E+01 -3.25125901363182E-16 -4.26325777200903E-01 8.37122398437960E+00 -2.16664843752079E+00 3.97655463841648E+00 7.82735932666574E+00 2.63975988088245E-16 3.09517822906858E+00 8.37122398437960E+00 2.16664843752079E+00 3.97655463841648E+00 Reduced coordinates (xred) 1.69933717764029E-01 1.69933717764029E-01 -7.49252308645517E-03 3.40859616643224E-01 3.40859616643224E-01 1.52703016584865E-02 6.96720259047712E-01 1.55620197340402E-01 1.32571871706662E-02 8.40972751584445E-01 3.38314386736613E-01 -1.23172187154740E-02 1.55620197340402E-01 6.96720259047712E-01 1.32571871706662E-02 3.38314386736613E-01 8.40972751584445E-01 -1.23172187154740E-02 6.72105245363182E-01 6.72105245363182E-01 -1.37099031791694E-02 8.37380088060191E-01 8.37380088060191E-01 -1.42103293106468E-02 5.91187297805768E-01 2.25213033927716E-01 1.32546878363043E-01 3.81680072281609E-01 3.81680072281609E-01 1.03168760282309E-01 2.25213033927716E-01 5.91187297805768E-01 1.32546878363043E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.36451E-03 1.40497E-03 (free atoms) 2.20100532163068E-04 -1.14428732218962E-20 1.08503198725386E-03 -2.22919368278285E-05 -1.95984547207683E-20 4.45602462884164E-04 4.05213859202581E-04 2.17981120037008E-03 1.07353927969322E-03 9.72326164504313E-04 1.23017948074374E-03 1.35555612324889E-03 4.05213859202581E-04 -2.17981120037008E-03 1.07353927969322E-03 9.72326164504313E-04 -1.23017948074374E-03 1.35555612324889E-03 -4.43309123177864E-04 -3.31104232580459E-20 2.76817335095542E-03 -1.71997138666494E-03 -2.90371504123323E-20 -4.40700369865790E-04 -8.40580178875483E-04 -1.26030363106158E-03 -3.36450940050790E-03 8.91552224844746E-04 -4.04650289727703E-20 -1.98727943609608E-03 -8.40580178875483E-04 1.26030363106158E-03 -3.36450940050790E-03 Reduced forces (fred) -2.25687176033593E-03 -2.25687176033593E-03 -3.25521735029229E-02 2.28577560515142E-04 2.28577560515143E-04 -1.33685724066504E-02 8.74997260437726E-03 -1.70599544726037E-02 -3.22073794185758E-02 -2.68712566638116E-03 -1.72529938866214E-02 -4.06682002330899E-02 -1.70599544726037E-02 8.74997260437726E-03 -3.22073794185758E-02 -1.72529938866214E-02 -2.68712566638116E-03 -4.06682002330899E-02 4.54561300405290E-03 4.54561300405290E-03 -8.30482974373228E-02 1.76362810802930E-02 1.76362810802930E-02 1.32215041318566E-02 1.15788411146010E-03 1.60804355723532E-02 1.00939046078024E-01 -9.14181814710944E-03 -9.14181814710944E-03 5.96206063623219E-02 1.60804355723532E-02 1.15788411146010E-03 1.00939046078024E-01 Scale of Primitive Cell (acell) [bohr] 1.18404415357619E+01 1.18404415357619E+01 3.00011187553189E+01 Real space primitive translations (rprimd) [bohr] 1.02538223699698E+01 -5.92022076788097E+00 0.00000000000000E+00 1.02538223699698E+01 5.92022076788097E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00011187553189E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64242935653342E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18401810431827E+01 1.18401810431827E+01 3.00011187553189E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.86875001365731E-05 0.00000000000000E+00 1.26401274207842E-06 0.00000000000000E+00 -1.24103188260442E-05 0.00000000000000E+00 1.26401274207842E-06 0.00000000000000E+00 4.28308058067028E-05 Total energy (etotal) [Ha]= -8.68406138936913E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.62185E-02 Relative =-1.86780E-04 --- Iteration: ( 12/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.844333976972 -8.684E+01 4.593E-02 7.875E-01 7.116E-02 7.072E-02 ETOT 2 -86.841078212460 3.256E-03 1.409E-04 5.736E-02 5.026E-02 2.046E-02 ETOT 3 -86.840771239790 3.070E-04 4.641E-03 1.014E-02 1.519E-02 6.809E-03 ETOT 4 -86.840704749880 6.649E-05 8.858E-05 2.503E-03 3.548E-03 3.720E-03 ETOT 5 -86.840689241839 1.551E-05 6.557E-05 1.212E-03 7.888E-04 3.204E-03 ETOT 6 -86.840676394140 1.285E-05 2.147E-06 6.685E-04 9.661E-04 2.373E-03 ETOT 7 -86.840676986124 -5.920E-07 1.468E-06 4.238E-04 8.514E-04 2.553E-03 ETOT 8 -86.840700298326 -2.331E-05 2.241E-07 1.733E-04 1.006E-03 3.556E-03 ETOT 9 -86.840713846855 -1.355E-05 2.423E-07 1.205E-04 2.382E-04 3.794E-03 ETOT 10 -86.840730860443 -1.701E-05 8.005E-08 8.208E-05 1.184E-04 3.912E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 1.184E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.27317211E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.81558081E-05 sigma(3 1)= 1.28152324E-06 sigma(3 3)= 3.46524595E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89536870 2 1.20000 2.61863651 3 1.90363 0.90693354 4 1.20000 2.59211275 5 1.90363 0.90693354 6 1.20000 2.59211275 7 1.90363 0.90999268 8 1.20000 2.60710926 9 1.41465 4.67828662 10 1.50737 2.82907036 11 1.41465 4.67828662 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809372453059505 Compensation charge over fine fft grid = 1.809316086768033 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33778 0.04168 0.00000 -0.00004 0.00012 0.00000 -0.00073 0.00358 0.04168 38.78577 0.00000 -0.00002 0.00045 0.00000 0.01402 -0.07454 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01216 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.07303 -0.00002 0.00000 -0.01273 0.00012 0.00012 0.00045 0.00000 -0.00002 0.07294 0.00000 0.00012 -0.01223 0.00000 0.00000 -0.01216 0.00000 0.00000 19.62721 0.00000 0.00000 -0.00073 0.01402 0.00000 -0.01273 0.00012 0.00000 19.49509 0.01876 0.00358 -0.07454 0.00000 0.00012 -0.01223 0.00000 0.01876 19.58127 Atom # 11 0.64673 -1.86314 0.00267 0.00207 0.00079 -0.01897 -0.01473 -0.00560 -1.86314 5.43709 -0.00722 -0.00561 -0.00214 0.05163 0.04017 0.01534 0.00267 -0.00722 -0.36446 -0.00113 -0.00100 1.26639 0.00601 0.00539 0.00207 -0.00561 -0.00113 -0.36195 0.00027 0.00601 1.25289 -0.00159 0.00079 -0.00214 -0.00100 0.00027 -0.36179 0.00539 -0.00159 1.25232 -0.01897 0.05163 1.26639 0.00601 0.00539 -1.85924 -0.03056 -0.02767 -0.01473 0.04017 0.00601 1.25289 -0.00159 -0.03056 -1.78988 0.00889 -0.00560 0.01534 0.00539 -0.00159 1.25232 -0.02767 0.00889 -1.78820 Augmentation waves occupancies Rhoij: Atom # 1 1.16682 -0.00154 0.00000 0.01701 -0.11346 0.00000 -0.00006 0.00022 -0.00154 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26676 0.00000 0.00000 -0.00176 0.00000 0.00000 0.01701 -0.00005 0.00000 0.45582 0.11401 0.00000 -0.00042 -0.00017 -0.11346 0.00007 0.00000 0.11401 0.97012 0.00000 -0.00017 -0.00146 0.00000 0.00000 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00017 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00017 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00833 0.03315 -0.00932 0.00447 0.00684 -0.01368 -0.00961 -0.00334 0.03315 0.00240 -0.03780 -0.02709 -0.01052 -0.00187 -0.00115 -0.00047 -0.00932 -0.03780 1.88988 0.01804 -0.00443 0.05853 0.00957 0.00863 0.00447 -0.02709 0.01804 1.89475 0.08874 0.00945 0.03538 0.00091 0.00684 -0.01052 -0.00443 0.08874 1.74683 0.00873 0.00093 0.02902 -0.01368 -0.00187 0.05853 0.00945 0.00873 0.00224 0.00060 0.00045 -0.00961 -0.00115 0.00957 0.03538 0.00093 0.00060 0.00105 0.00011 -0.00334 -0.00047 0.00863 0.00091 0.02902 0.00045 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47773019209781E+00 -3.49869398565094E-19 -2.21900679805367E-01 6.97697702594543E+00 9.24120866967800E-17 4.52577746601732E-01 8.73643743409652E+00 -3.19058329952146E+00 3.98504357301482E-01 1.20936247714777E+01 -2.96879884651785E+00 -3.49299797350253E-01 8.73643743409652E+00 3.19058329952146E+00 3.98504357301482E-01 1.20936247714777E+01 2.96879884651785E+00 -3.49299797350253E-01 1.37811610889934E+01 -1.57499397001972E-16 -4.20310313196722E-01 1.71665084162371E+01 1.56083245129637E-16 -4.05328025877990E-01 8.37251595611507E+00 -2.16942417456293E+00 3.95447171801062E+00 7.81840582401910E+00 3.88967112481426E-16 3.08420422056463E+00 8.37251595611507E+00 2.16942417456293E+00 3.95447171801062E+00 Reduced coordinates (xred) 1.69643464484232E-01 1.69643464484232E-01 -7.39908839022609E-03 3.40336509427235E-01 3.40336509427235E-01 1.50908178987677E-02 6.95725222828506E-01 1.56600536620854E-01 1.32877869781658E-02 8.40750743746447E-01 3.39101798620134E-01 -1.16471030081994E-02 1.56600536620854E-01 6.95725222828506E-01 1.32877869781658E-02 3.39101798620134E-01 8.40750743746447E-01 -1.16471030081994E-02 6.72244188771265E-01 6.72244188771265E-01 -1.40148879282114E-02 8.37381222800243E-01 8.37381222800243E-01 -1.35153163709891E-02 5.91698634390460E-01 2.25122990514321E-01 1.31858477422754E-01 3.81381354351193E-01 3.81381354351193E-01 1.02840152006213E-01 2.25122990514321E-01 5.91698634390460E-01 1.31858477422754E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.91239E-03 1.01537E-03 (free atoms) -2.06568866113437E-04 1.80626239348123E-20 9.93971478274434E-04 3.03760643504613E-04 -9.34948911458842E-21 -1.30355148723698E-04 3.41554252086674E-04 -1.05335520516891E-03 -1.75704401517615E-05 -2.76272788425204E-04 1.63610744449657E-04 3.32957400370203E-04 3.41554252086674E-04 1.05335520516891E-03 -1.75704401517615E-05 -2.76272788425204E-04 -1.63610744449657E-04 3.32957400370203E-04 6.07039825541478E-04 -4.19103186516480E-20 3.91238631679813E-03 -1.29557393983837E-04 1.11901142751652E-20 -1.47652483093174E-03 -1.21303244085346E-03 7.58280764330092E-05 -8.88841713590560E-04 1.72082774543517E-03 1.00512587652441E-19 -2.15256830867289E-03 -1.21303244085346E-03 -7.58280764330093E-05 -8.88841713590560E-04 Reduced forces (fred) 2.11735472573092E-03 2.11735472573092E-03 -2.98094758575391E-02 -3.11358166463654E-03 -3.11358166463654E-03 3.90938648011399E-03 -9.73481142879325E-03 2.73287039715617E-03 5.26942294581272E-04 3.80008953508519E-03 1.86356641819609E-03 -9.98548329088393E-03 2.73287039715617E-03 -9.73481142879325E-03 5.26942294581272E-04 1.86356641819609E-03 3.80008953508519E-03 -9.98548329088393E-03 -6.22222829364466E-03 -6.22222829364466E-03 -1.17333533210055E-01 1.32797824554267E-03 1.32797824554267E-03 4.42813825776240E-02 1.28824792230144E-02 1.19849659000619E-02 2.66566055280069E-02 -1.76386830577129E-02 -1.76386830577129E-02 6.45561109464472E-02 1.19849659000619E-02 1.28824792230144E-02 2.66566055280069E-02 Scale of Primitive Cell (acell) [bohr] 1.18361610259952E+01 1.18361610259952E+01 2.99902728690861E+01 Real space primitive translations (rprimd) [bohr] 1.02501154485119E+01 -5.91808051299762E+00 0.00000000000000E+00 1.02501154485119E+01 5.91808051299762E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99902728690861E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63848039436690E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18359006275883E+01 1.18359006275883E+01 2.99902728690861E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.27317211241707E-05 0.00000000000000E+00 1.28152324278611E-06 0.00000000000000E+00 -1.81558081348855E-05 0.00000000000000E+00 1.28152324278611E-06 0.00000000000000E+00 3.46524594569849E-05 Total energy (etotal) [Ha]= -8.68407308604430E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16967E-04 Relative =-1.34691E-06 --- Iteration: ( 13/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840847357102 -8.684E+01 1.377E-02 1.145E-02 5.058E-03 6.420E-03 ETOT 2 -86.840802672052 4.469E-05 2.128E-05 1.505E-03 3.494E-03 4.916E-03 ETOT 3 -86.840799936765 2.735E-06 2.574E-06 1.953E-04 4.309E-04 4.601E-03 ETOT 4 -86.840799373834 5.629E-07 1.779E-07 5.762E-05 4.582E-04 4.395E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.582E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42732776E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.65313819E-05 sigma(3 1)= 1.37550104E-06 sigma(3 3)= 1.68564012E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89672498 2 1.20000 2.61973326 3 1.90363 0.90926239 4 1.20000 2.59529010 5 1.90363 0.90926239 6 1.20000 2.59529010 7 1.90363 0.91010308 8 1.20000 2.60658283 9 1.41465 4.67645367 10 1.50737 2.83171190 11 1.41465 4.67645367 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809733011858986 Compensation charge over fine fft grid = 1.809632512018602 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04135 0.00000 -0.00004 0.00012 0.00000 -0.00072 0.00357 0.04135 38.78861 0.00000 -0.00002 0.00045 0.00000 0.01379 -0.07434 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01265 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.07303 -0.00002 0.00000 -0.01322 0.00012 0.00012 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00012 -0.01271 0.00000 0.00000 -0.01265 0.00000 0.00000 19.64353 0.00000 0.00000 -0.00072 0.01379 0.00000 -0.01322 0.00012 0.00000 19.51134 0.01866 0.00357 -0.07434 0.00000 0.00012 -0.01271 0.00000 0.01866 19.59751 Atom # 11 0.64662 -1.86277 0.00267 0.00208 0.00078 -0.01896 -0.01476 -0.00557 -1.86277 5.43587 -0.00722 -0.00563 -0.00213 0.05162 0.04025 0.01526 0.00267 -0.00722 -0.36425 -0.00113 -0.00100 1.26530 0.00602 0.00536 0.00208 -0.00563 -0.00113 -0.36175 0.00027 0.00602 1.25182 -0.00159 0.00078 -0.00213 -0.00100 0.00027 -0.36158 0.00536 -0.00159 1.25120 -0.01896 0.05162 1.26530 0.00602 0.00536 -1.85346 -0.03061 -0.02754 -0.01476 0.04025 0.00602 1.25182 -0.00159 -0.03061 -1.78418 0.00893 -0.00557 0.01526 0.00536 -0.00159 1.25120 -0.02754 0.00893 -1.78230 Augmentation waves occupancies Rhoij: Atom # 1 1.16675 -0.00154 0.00000 0.01682 -0.11330 0.00000 -0.00006 0.00022 -0.00154 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26728 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01682 -0.00005 0.00000 0.45578 0.11339 0.00000 -0.00042 -0.00017 -0.11330 0.00007 0.00000 0.11339 0.97012 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00017 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00841 0.03319 -0.00931 0.00432 0.00676 -0.01368 -0.00963 -0.00332 0.03319 0.00240 -0.03778 -0.02713 -0.01045 -0.00187 -0.00115 -0.00047 -0.00931 -0.03778 1.88995 0.01783 -0.00419 0.05856 0.00958 0.00860 0.00432 -0.02713 0.01783 1.89524 0.08868 0.00945 0.03543 0.00090 0.00676 -0.01045 -0.00419 0.08868 1.74712 0.00870 0.00091 0.02902 -0.01368 -0.00187 0.05856 0.00945 0.00870 0.00224 0.00060 0.00045 -0.00963 -0.00115 0.00958 0.03543 0.00091 0.00060 0.00105 0.00011 -0.00332 -0.00047 0.00860 0.00090 0.02902 0.00045 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47592761008456E+00 -2.03903850607388E-18 -2.19464728533981E-01 6.97540801103548E+00 -8.50810144435463E-18 4.50396711628757E-01 8.73610655559646E+00 -3.19027109952016E+00 3.98971644594179E-01 1.20927553172942E+01 -2.96739139451350E+00 -3.46287112706463E-01 8.73610655559646E+00 3.19027109952016E+00 3.98971644594179E-01 1.20927553172942E+01 2.96739139451350E+00 -3.46287112706463E-01 1.37814531017886E+01 1.75823581997894E-16 -4.15289758790678E-01 1.71651294075971E+01 -3.23447155948542E-16 -4.04841757797952E-01 8.37094205198662E+00 -2.16939251826010E+00 3.95034985907695E+00 7.81911298214686E+00 4.03747928721387E-16 3.07881924974696E+00 8.37094205198662E+00 2.16939251826010E+00 3.95034985907695E+00 Reduced coordinates (xred) 1.69570187127183E-01 1.69570187127183E-01 -7.31849606630508E-03 3.40289377226405E-01 3.40289377226405E-01 1.50193909716177E-02 6.95742824619940E-01 1.56624307018609E-01 1.33045179106203E-02 8.40662061859101E-01 3.39207608664298E-01 -1.15476454420875E-02 1.56624307018609E-01 6.95742824619940E-01 1.33045179106203E-02 3.39207608664298E-01 8.40662061859101E-01 -1.15476454420875E-02 6.72316527701782E-01 6.72316527701782E-01 -1.38486784932996E-02 8.37386313012930E-01 8.37386313012930E-01 -1.35002687297955E-02 5.91670310864201E-01 2.25068338161720E-01 1.31732420500122E-01 3.81448810298721E-01 3.81448810298721E-01 1.02669466381468E-01 2.25068338161720E-01 5.91670310864201E-01 1.31732420500122E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.39454E-03 1.08105E-03 (free atoms) -1.68671256074371E-04 -3.20888762386568E-21 1.47112383651869E-03 4.85669907959103E-04 1.30903698360494E-20 -9.56248013245432E-04 1.49894290357773E-04 -1.31663521753443E-03 4.91633171520035E-04 -2.23385984990185E-04 -5.37392002295847E-05 -3.53909665657071E-04 1.49894290357773E-04 1.31663521753443E-03 4.91633171520035E-04 -2.23385984990185E-04 5.37392002295847E-05 -3.53909665657071E-04 4.94117762740656E-04 1.37995963591670E-20 4.39453535287531E-03 2.06226867258321E-04 1.46828222360018E-20 -2.09198781021665E-03 -9.95849080399821E-04 -3.36996904973842E-05 -7.52662942344459E-04 1.12133826818076E-03 5.02995993650685E-20 -1.58754449296893E-03 -9.95849080399821E-04 3.36996904973842E-05 -7.52662942344459E-04 Reduced forces (fred) 1.72875045416094E-03 1.72875045416094E-03 -4.41155929437351E-02 -4.97774246482401E-03 -4.97774246482401E-03 2.86756607828610E-02 -9.32758094319263E-03 6.25497890579658E-03 -1.47429389246660E-02 1.97152884843614E-03 2.60753971360382E-03 1.06129303063484E-02 6.25497890579658E-03 -9.32758094319263E-03 -1.47429389246660E-02 2.60753971360382E-03 1.97152884843614E-03 1.06129303063484E-02 -5.06432646929634E-03 -5.06432646929634E-03 -1.31781926165424E-01 -2.11366654123815E-03 -2.11366654123815E-03 6.27338639941894E-02 1.00072657637712E-02 1.04061062604209E-02 2.25706165341441E-02 -1.14928535276384E-02 -1.14928535276384E-02 4.76067785004557E-02 1.04061062604209E-02 1.00072657637712E-02 2.25706165341441E-02 Scale of Primitive Cell (acell) [bohr] 1.18351382687223E+01 1.18351382687223E+01 2.99876814232931E+01 Real space primitive translations (rprimd) [bohr] 1.02492297407135E+01 -5.91756913436113E+00 0.00000000000000E+00 1.02492297407135E+01 5.91756913436113E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99876814232931E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63753727757437E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18348778928162E+01 1.18348778928162E+01 2.99876814232931E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.42732776381873E-05 0.00000000000000E+00 1.37550104444594E-06 0.00000000000000E+00 -3.65313819473093E-05 0.00000000000000E+00 1.37550104444594E-06 0.00000000000000E+00 1.68564011820186E-05 Total energy (etotal) [Ha]= -8.68407993738340E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.85134E-05 Relative =-7.88954E-07 --- Iteration: ( 14/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.849111379700 -8.685E+01 3.824E+00 2.182E+00 1.310E-01 1.331E-01 ETOT 2 -86.841603680625 7.508E-03 3.756E-02 1.529E-01 9.841E-02 3.470E-02 ETOT 3 -86.840967869655 6.358E-04 1.005E-01 2.107E-02 2.124E-02 1.519E-02 ETOT 4 -86.840803822697 1.640E-04 5.990E-02 4.521E-03 7.861E-03 7.466E-03 ETOT 5 -86.840762895847 4.093E-05 6.167E-04 3.064E-03 3.035E-03 5.440E-03 ETOT 6 -86.840735761152 2.713E-05 1.326E-03 1.595E-03 1.337E-03 4.719E-03 ETOT 7 -86.840725855191 9.906E-06 2.336E-04 5.636E-04 1.449E-03 4.696E-03 ETOT 8 -86.840742427541 -1.657E-05 1.898E-05 4.102E-04 1.409E-03 4.856E-03 ETOT 9 -86.840765788366 -2.336E-05 8.106E-06 1.534E-04 9.721E-04 4.986E-03 ETOT 10 -86.840797051109 -3.126E-05 2.510E-07 8.544E-05 6.478E-04 5.048E-03 ETOT 11 -86.840817292064 -2.024E-05 1.852E-07 5.237E-05 2.600E-04 5.085E-03 ETOT 12 -86.840823545922 -6.254E-06 3.150E-07 4.061E-05 2.505E-05 5.077E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.505E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.32617209E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.19648428E-05 sigma(3 1)= 2.69589050E-06 sigma(3 3)= 1.28491757E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89608806 2 1.20000 2.62506712 3 1.90363 0.91344544 4 1.20000 2.59605474 5 1.90363 0.91344544 6 1.20000 2.59605474 7 1.90363 0.91163320 8 1.20000 2.60803284 9 1.41465 4.68226728 10 1.50737 2.82991208 11 1.41465 4.68226728 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.811272964871580 Compensation charge over fine fft grid = 1.811291413298535 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04150 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00358 0.04150 38.78818 0.00000 -0.00004 0.00047 0.00000 0.01189 -0.07486 0.00000 0.00000 0.07292 0.00000 0.00000 -0.01242 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07303 -0.00002 0.00000 -0.01299 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07294 0.00000 0.00011 -0.01249 0.00000 0.00000 -0.01242 0.00000 0.00000 19.63724 0.00000 0.00000 -0.00060 0.01189 0.00000 -0.01299 0.00011 0.00000 19.50461 0.01794 0.00358 -0.07486 0.00000 0.00011 -0.01249 0.00000 0.01794 19.59044 Atom # 11 0.64671 -1.86309 0.00266 0.00212 0.00073 -0.01888 -0.01509 -0.00523 -1.86309 5.43693 -0.00719 -0.00575 -0.00200 0.05139 0.04113 0.01430 0.00266 -0.00719 -0.36449 -0.00117 -0.00094 1.26654 0.00622 0.00505 0.00212 -0.00575 -0.00117 -0.36200 0.00027 0.00622 1.25318 -0.00161 0.00073 -0.00200 -0.00094 0.00027 -0.36178 0.00505 -0.00161 1.25226 -0.01888 0.05139 1.26654 0.00622 0.00505 -1.85993 -0.03163 -0.02594 -0.01509 0.04113 0.00622 1.25318 -0.00161 -0.03163 -1.79124 0.00901 -0.00523 0.01430 0.00505 -0.00161 1.25226 -0.02594 0.00901 -1.78780 Augmentation waves occupancies Rhoij: Atom # 1 1.16675 -0.00153 0.00000 0.01594 -0.11492 0.00000 -0.00005 0.00022 -0.00153 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26801 0.00000 0.00000 -0.00176 0.00000 0.00000 0.01594 -0.00004 0.00000 0.45483 0.10890 0.00000 -0.00041 -0.00016 -0.11492 0.00007 0.00000 0.10890 0.96608 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00884 0.03335 -0.00987 0.00416 0.00586 -0.01364 -0.00985 -0.00314 0.03335 0.00241 -0.03758 -0.02775 -0.00971 -0.00186 -0.00118 -0.00044 -0.00987 -0.03758 1.89076 0.01693 -0.00218 0.05867 0.00984 0.00819 0.00416 -0.02775 0.01693 1.89895 0.08715 0.00973 0.03579 0.00081 0.00586 -0.00971 -0.00218 0.08715 1.74919 0.00826 0.00081 0.02893 -0.01364 -0.00186 0.05867 0.00973 0.00826 0.00224 0.00062 0.00042 -0.00985 -0.00118 0.00984 0.03579 0.00081 0.00062 0.00107 0.00011 -0.00314 -0.00044 0.00819 0.00081 0.02893 0.00042 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.46665044274907E+00 -1.43426738048659E-17 -1.96491873610812E-01 6.97876139476032E+00 -6.18917147477345E-18 4.30946256716278E-01 8.73672366337788E+00 -3.19996121070777E+00 4.06110618257302E-01 1.20839084370225E+01 -2.96160369249814E+00 -3.42562931702985E-01 8.73672366337788E+00 3.19996121070777E+00 4.06110618257302E-01 1.20839084370225E+01 2.96160369249814E+00 -3.42562931702985E-01 1.37853450284830E+01 -8.69535880638361E-17 -3.52251112774985E-01 1.71588297881710E+01 2.51447184944486E-16 -4.28071883054152E-01 8.35579597120064E+00 -2.16632221719182E+00 3.93463058680527E+00 7.83276005904222E+00 2.69064474393508E-16 3.04115936325982E+00 8.35579597120064E+00 2.16632221719182E+00 3.93463058680527E+00 Reduced coordinates (xred) 1.69182749544359E-01 1.69182749544359E-01 -6.55494354847128E-03 3.40584105804244E-01 3.40584105804244E-01 1.43763115150263E-02 6.96860002511431E-01 1.55895679545393E-01 1.35477978208098E-02 8.40064901173146E-01 3.39395727107871E-01 -1.14278551975105E-02 1.55895679545393E-01 6.96860002511431E-01 1.35477978208098E-02 3.39395727107871E-01 8.40064901173146E-01 -1.14278551975105E-02 6.72765429873261E-01 6.72765429873261E-01 -1.17510516679157E-02 8.37401419747515E-01 8.37401419747515E-01 -1.42804227805651E-02 5.90899516266867E-01 2.24675379665454E-01 1.31258768653615E-01 3.82261755315351E-01 3.82261755315351E-01 1.01452683929093E-01 2.24675379665454E-01 5.90899516266867E-01 1.31258768653615E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.07728E-03 1.46066E-03 (free atoms) 1.02066275589936E-03 6.35727989868731E-20 -1.34760500555654E-04 1.13784577480568E-03 -2.67844259535136E-20 -1.14882055012605E-03 -1.12598085063642E-03 -3.08513943294149E-04 -1.55224693861302E-03 1.55152385730793E-03 -1.15602782178296E-03 1.03902170130567E-03 -1.12598085063642E-03 3.08513943294149E-04 -1.55224693861302E-03 1.55152385730793E-03 1.15602782178296E-03 1.03902170130567E-03 -2.16546839835709E-03 -1.90025774130691E-20 7.42106381222424E-04 2.07882405250612E-03 4.89246354529276E-20 2.46996215278795E-05 1.07716364234512E-03 -1.71417537279692E-03 -4.17348903818635E-04 -5.07727748288733E-03 1.31488758814882E-19 2.37792333018336E-03 1.07716364234512E-03 1.71417537279692E-03 -4.17348903818635E-04 Reduced forces (fred) -1.04569792256162E-02 -1.04569792256162E-02 4.03959897550708E-03 -1.16575524680666E-02 -1.16575524680666E-02 3.44372000563629E-02 9.71104330767647E-03 1.33609426063618E-02 4.65303639946451E-02 -2.27340422588436E-02 -9.05756108935734E-03 -3.11458549264635E-02 1.33609426063618E-02 9.71104330767647E-03 4.65303639946451E-02 -9.05756108935734E-03 -2.27340422588436E-02 -3.11458549264635E-02 2.21858375104473E-02 2.21858375104473E-02 -2.22454811680172E-02 -2.12981416291743E-02 -2.12981416291743E-02 -7.40399192701341E-04 -2.11756924055232E-02 -8.96001237626942E-04 1.25105071392823E-02 5.20181468897226E-02 5.20181468897226E-02 -7.12809510860791E-02 -8.96001237626942E-04 -2.11756924055232E-02 1.25105071392823E-02 Scale of Primitive Cell (acell) [bohr] 1.18305813335814E+01 1.18305813335814E+01 2.99761351349299E+01 Real space primitive translations (rprimd) [bohr] 1.02452834348815E+01 -5.91529066679072E+00 0.00000000000000E+00 1.02452834348815E+01 5.91529066679072E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99761351349299E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63333716443223E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18303210579290E+01 1.18303210579290E+01 2.99761351349299E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.32617209222064E-06 0.00000000000000E+00 2.69589050216782E-06 0.00000000000000E+00 -4.19648427746187E-05 0.00000000000000E+00 2.69589050216782E-06 0.00000000000000E+00 1.28491756876497E-05 Total energy (etotal) [Ha]= -8.68408235459219E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.41721E-05 Relative =-2.78349E-07 --- Iteration: ( 15/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841447984549 -8.684E+01 4.844E-06 1.793E-01 2.722E-02 2.724E-02 ETOT 2 -86.841002071001 4.459E-04 6.276E-07 2.489E-02 1.999E-02 7.248E-03 ETOT 3 -86.840954606544 4.746E-05 2.354E-06 3.630E-03 4.520E-03 6.471E-03 ETOT 4 -86.840942393002 1.221E-05 1.586E-06 1.237E-03 2.349E-03 4.122E-03 ETOT 5 -86.840940971677 1.421E-06 2.017E-07 1.972E-04 6.571E-04 3.465E-03 ETOT 6 -86.840938905134 2.067E-06 1.851E-07 8.463E-05 4.994E-04 2.966E-03 ETOT 7 -86.840938181586 7.235E-07 1.837E-07 5.848E-05 3.823E-04 2.584E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.823E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.12718430E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.25357183E-05 sigma(3 1)= 2.45504459E-06 sigma(3 3)= -6.17121015E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89730422 2 1.20000 2.62368639 3 1.90363 0.91098250 4 1.20000 2.59573603 5 1.90363 0.91098250 6 1.20000 2.59573603 7 1.90363 0.91092387 8 1.20000 2.58884414 9 1.41465 4.67873495 10 1.50737 2.82736278 11 1.41465 4.67873495 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810653055760897 Compensation charge over fine fft grid = 1.810616648012933 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04090 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00359 0.04090 38.79298 0.00000 -0.00004 0.00047 0.00000 0.01227 -0.07506 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01330 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01387 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01336 0.00000 0.00000 -0.01330 0.00000 0.00000 19.66627 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01387 0.00011 0.00000 19.53354 0.01792 0.00359 -0.07506 0.00000 0.00011 -0.01336 0.00000 0.01792 19.61936 Atom # 11 0.64658 -1.86267 0.00266 0.00210 0.00075 -0.01887 -0.01495 -0.00537 -1.86267 5.43554 -0.00718 -0.00570 -0.00205 0.05135 0.04076 0.01469 0.00266 -0.00718 -0.36424 -0.00116 -0.00097 1.26521 0.00614 0.00519 0.00210 -0.00570 -0.00116 -0.36176 0.00027 0.00614 1.25185 -0.00158 0.00075 -0.00205 -0.00097 0.00027 -0.36155 0.00519 -0.00158 1.25104 -0.01887 0.05135 1.26521 0.00614 0.00519 -1.85294 -0.03123 -0.02663 -0.01495 0.04076 0.00614 1.25185 -0.00158 -0.03123 -1.78421 0.00886 -0.00537 0.01469 0.00519 -0.00158 1.25104 -0.02663 0.00886 -1.78135 Augmentation waves occupancies Rhoij: Atom # 1 1.16677 -0.00154 0.00000 0.01616 -0.11514 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26946 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01616 -0.00004 0.00000 0.45497 0.10893 0.00000 -0.00042 -0.00016 -0.11514 0.00007 0.00000 0.10893 0.96663 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03331 -0.00941 0.00402 0.00636 -0.01361 -0.00977 -0.00321 0.03331 0.00241 -0.03758 -0.02750 -0.01003 -0.00186 -0.00117 -0.00045 -0.00941 -0.03758 1.89012 0.01690 -0.00320 0.05859 0.00973 0.00836 0.00402 -0.02750 0.01690 1.89827 0.08724 0.00962 0.03569 0.00086 0.00636 -0.01003 -0.00320 0.08724 1.74851 0.00844 0.00087 0.02899 -0.01361 -0.00186 0.05859 0.00962 0.00844 0.00224 0.00061 0.00043 -0.00977 -0.00117 0.00973 0.03569 0.00087 0.00061 0.00106 0.00011 -0.00321 -0.00045 0.00836 0.00086 0.02899 0.00043 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.46824008263467E+00 -2.30600475068848E-17 -2.00415742413113E-01 6.97980444011739E+00 -3.83690473710477E-17 4.31687245887257E-01 8.73551631741543E+00 -3.19749362205282E+00 4.04204943779541E-01 1.20866392226875E+01 -2.96331137804543E+00 -3.42202081728791E-01 8.73551631741543E+00 3.19749362205282E+00 4.04204943779541E-01 1.20866392226875E+01 2.96331137804543E+00 -3.42202081728791E-01 1.37823559729937E+01 -1.48618998347388E-16 -3.63639930248132E-01 1.71616040591183E+01 2.97372571443176E-16 -4.23498809273021E-01 8.36034719362713E+00 -2.16755110483237E+00 3.93683996349127E+00 7.82435102452413E+00 5.27960231746725E-16 3.05042948124461E+00 8.36034719362713E+00 2.16755110483237E+00 3.93683996349127E+00 Reduced coordinates (xred) 1.69250639823326E-01 1.69250639823326E-01 -6.68546059321072E-03 3.40615510802282E-01 3.40615510802282E-01 1.44002064719148E-02 6.96552628881435E-01 1.56036402259983E-01 1.34834528998670E-02 8.40294413550487E-01 3.39365225351758E-01 -1.14151638227937E-02 1.56036402259983E-01 6.96552628881435E-01 1.34834528998670E-02 3.39365225351758E-01 8.40294413550487E-01 -1.14151638227937E-02 6.72581052961592E-01 6.72581052961592E-01 -1.21302867455422E-02 8.37488869915210E-01 8.37488869915210E-01 -1.41270569196624E-02 5.91191660109754E-01 2.24780751230137E-01 1.31324955419151E-01 3.81829511668929E-01 3.81829511668929E-01 1.01756108795048E-01 2.24780751230137E-01 5.91191660109754E-01 1.31324955419151E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58354E-03 9.89446E-04 (free atoms) 9.12694122028420E-04 -3.22401417499240E-20 -7.93305848225632E-04 4.73466970778202E-04 -3.50590725763940E-21 7.14172018642908E-04 -3.64464092362724E-04 -5.73852814651296E-04 -2.58353600244302E-03 7.47628608653028E-04 -8.35225578822302E-04 1.61345734321610E-03 -3.64464092362724E-04 5.73852814651296E-04 -2.58353600244302E-03 7.47628608653028E-04 8.35225578822302E-04 1.61345734321610E-03 -6.59557330220067E-04 1.04253290910813E-20 5.47969131111009E-04 7.30291856946496E-04 -1.57285094932925E-20 3.66222115982346E-04 2.04557746234140E-05 -7.67844911403554E-04 3.82722799045147E-04 -2.26413620136049E-03 -9.00506322188138E-20 3.39654302852922E-04 2.04557746234140E-05 7.67844911403554E-04 3.82722799045147E-04 Reduced forces (fred) -9.35134526081648E-03 -9.35134526081648E-03 2.37816046203704E-02 -4.85108099907540E-03 -4.85108099907540E-03 -2.14093424576227E-02 3.39551166119752E-04 7.12895220339753E-03 7.74488576757817E-02 -1.26009903787685E-02 -2.71922058268785E-03 -4.83679840430033E-02 7.12895220339753E-03 3.39551166119752E-04 7.74488576757817E-02 -2.71922058268785E-03 -1.26009903787685E-02 -4.83679840430033E-02 6.75773861727373E-03 6.75773861727373E-03 -1.64269370374583E-02 -7.48247537772226E-03 -7.48247537772226E-03 -1.09785520742190E-02 -4.75187305438515E-03 4.33269864213877E-03 -1.14732070946544E-02 2.31980450245259E-02 2.31980450245259E-02 -1.01821061273184E-02 4.33269864213877E-03 -4.75187305438515E-03 -1.14732070946544E-02 Scale of Primitive Cell (acell) [bohr] 1.18312585804835E+01 1.18312585804835E+01 2.99778511321480E+01 Real space primitive translations (rprimd) [bohr] 1.02458699306987E+01 -5.91562929024177E+00 0.00000000000000E+00 1.02458699306987E+01 5.91562929024177E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99778511321480E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63396117616946E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18309982899315E+01 1.18309982899315E+01 2.99778511321480E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.12718429712129E-05 0.00000000000000E+00 2.45504458533671E-06 0.00000000000000E+00 -6.25357183252972E-05 0.00000000000000E+00 2.45504458533671E-06 0.00000000000000E+00 -6.17121015344957E-06 Total energy (etotal) [Ha]= -8.68409381815855E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.14636E-04 Relative =-1.32007E-06 --- Iteration: ( 16/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.871546065221 -8.687E+01 4.214E-04 9.841E+00 2.316E-01 2.319E-01 ETOT 2 -86.843813906761 2.773E-02 6.585E-05 1.518E+00 1.781E-01 5.705E-02 ETOT 3 -86.840641891853 3.172E-03 1.434E-04 1.822E-01 3.065E-02 3.773E-02 ETOT 4 -86.839812313639 8.296E-04 7.089E-05 7.672E-02 2.043E-02 1.730E-02 ETOT 5 -86.839698385313 1.139E-04 8.674E-06 1.353E-02 5.326E-03 1.363E-02 ETOT 6 -86.839511803602 1.866E-04 1.079E-05 6.512E-03 4.941E-03 1.398E-02 ETOT 7 -86.839438264267 7.354E-05 8.191E-06 4.893E-03 3.122E-03 1.452E-02 ETOT 8 -86.839409273957 2.899E-05 1.675E-06 1.794E-03 1.659E-03 1.481E-02 ETOT 9 -86.839383571653 2.570E-05 3.230E-06 1.162E-03 1.802E-03 1.497E-02 ETOT 10 -86.839380673808 2.898E-06 1.036E-06 5.686E-04 1.503E-03 1.516E-02 ETOT 11 -86.839400689131 -2.002E-05 5.036E-07 3.192E-04 8.919E-04 1.526E-02 ETOT 12 -86.839419501510 -1.881E-05 8.692E-07 2.021E-04 6.808E-04 1.536E-02 ETOT 13 -86.839439443183 -1.994E-05 2.299E-07 1.193E-04 3.307E-04 1.541E-02 ETOT 14 -86.839450999226 -1.156E-05 2.677E-07 8.654E-05 1.512E-04 1.542E-02 At SCF step 14, forces are converged : for the second time, max diff in force= 1.512E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.16924490E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.41983279E-05 sigma(3 1)= -6.18044758E-07 sigma(3 3)= -1.83311300E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90204972 2 1.20000 2.62177871 3 1.90363 0.90632736 4 1.20000 2.59221559 5 1.90363 0.90632736 6 1.20000 2.59221559 7 1.90363 0.90289484 8 1.20000 2.61351339 9 1.41465 4.67147273 10 1.50737 2.78807808 11 1.41465 4.67147273 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.804738190860529 Compensation charge over fine fft grid = 1.804676477657346 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33761 0.04012 0.00000 -0.00006 0.00012 0.00000 -0.00083 0.00360 0.04012 38.79649 0.00000 0.00001 0.00044 0.00000 0.01545 -0.07476 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01449 0.00000 0.00000 -0.00006 0.00001 0.00000 0.07305 -0.00002 0.00000 -0.01506 0.00012 0.00012 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00012 -0.01455 0.00000 0.00000 -0.01449 0.00000 0.00000 19.70219 0.00000 0.00000 -0.00083 0.01545 0.00000 -0.01506 0.00012 0.00000 19.57002 0.01880 0.00360 -0.07476 0.00000 0.00012 -0.01455 0.00000 0.01880 19.65646 Atom # 11 0.64624 -1.86152 0.00265 0.00199 0.00086 -0.01880 -0.01417 -0.00615 -1.86152 5.43176 -0.00716 -0.00540 -0.00235 0.05122 0.03866 0.01686 0.00265 -0.00716 -0.36337 -0.00106 -0.00109 1.26060 0.00564 0.00586 0.00199 -0.00540 -0.00106 -0.36087 0.00025 0.00564 1.24715 -0.00151 0.00086 -0.00235 -0.00109 0.00025 -0.36081 0.00586 -0.00151 1.24712 -0.01880 0.05122 1.26060 0.00564 0.00586 -1.82904 -0.02870 -0.03017 -0.01417 0.03866 0.00564 1.24715 -0.00151 -0.02870 -1.75987 0.00851 -0.00615 0.01686 0.00586 -0.00151 1.24712 -0.03017 0.00851 -1.76096 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00156 0.00000 0.01735 -0.11344 0.00000 -0.00007 0.00022 -0.00156 0.00000 0.00000 -0.00006 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27299 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01735 -0.00006 0.00000 0.45743 0.11485 0.00000 -0.00042 -0.00017 -0.11344 0.00008 0.00000 0.11485 0.97605 0.00000 -0.00017 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00042 -0.00017 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00017 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00661 0.03260 -0.00635 0.00507 0.00919 -0.01343 -0.00921 -0.00358 0.03260 0.00236 -0.03763 -0.02608 -0.01175 -0.00185 -0.00110 -0.00052 -0.00635 -0.03763 1.88227 0.01763 -0.00941 0.05787 0.00907 0.00926 0.00507 -0.02608 0.01763 1.88903 0.08943 0.00893 0.03472 0.00108 0.00919 -0.01175 -0.00941 0.08943 1.74077 0.00940 0.00113 0.02906 -0.01343 -0.00185 0.05787 0.00893 0.00940 0.00220 0.00057 0.00048 -0.00921 -0.00110 0.00907 0.03472 0.00113 0.00057 0.00101 0.00012 -0.00358 -0.00052 0.00926 0.00108 0.02906 0.00048 0.00012 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48926068175405E+00 6.70057733762241E-17 -2.41717765023903E-01 6.98215573124396E+00 3.93214977074782E-17 4.62630950231821E-01 8.73190697834033E+00 -3.18610968101565E+00 3.81701946533894E-01 1.21083622902388E+01 -2.97964518419481E+00 -3.44166551821259E-01 8.73190697834033E+00 3.18610968101565E+00 3.81701946533894E-01 1.21083622902388E+01 2.97964518419481E+00 -3.44166551821259E-01 1.37698792950525E+01 -3.55220802453764E-17 -4.64433755518783E-01 1.71829677856167E+01 -6.15134399718565E-17 -3.86509923284173E-01 8.38978554357576E+00 -2.17805501583470E+00 3.96610334550122E+00 7.78353156350808E+00 2.63482554481901E-16 3.12344137961609E+00 8.38978554357576E+00 2.17805501583469E+00 3.96610334550122E+00 Reduced coordinates (xred) 1.70139579752527E-01 1.70139579752527E-01 -8.05673064528988E-03 3.40456374639044E-01 3.40456374639044E-01 1.54200207577780E-02 6.94855325569600E-01 1.56696403713148E-01 1.27225641429471E-02 8.42057674430879E-01 3.38772225911767E-01 -1.14714663395464E-02 1.56696403713148E-01 6.94855325569600E-01 1.27225641429471E-02 3.38772225911767E-01 8.42057674430879E-01 -1.14714663395464E-02 6.71432056869285E-01 6.71432056869285E-01 -1.54801103279489E-02 8.37857410090777E-01 8.37857410090777E-01 -1.28828195284873E-02 5.93038996978089E-01 2.25148416798192E-01 1.32194778331359E-01 3.79532201801579E-01 3.79532201801579E-01 1.04107887475424E-01 2.25148416798192E-01 5.93038996978089E-01 1.32194778331359E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54246E-02 4.71672E-03 (free atoms) -7.19459447777268E-05 -2.40741340794917E-19 2.54259046244963E-03 -2.75923146768696E-03 -1.43253967748959E-19 1.04288477418974E-03 4.04732128028062E-03 5.18824722343297E-04 3.05475561493614E-03 -3.38928999035946E-03 2.65884364067660E-03 -1.47507387368376E-03 4.04732128028062E-03 -5.18824722343297E-04 3.05475561493614E-03 -3.38928999035946E-03 -2.65884364067660E-03 -1.47507387368376E-03 6.72019851171076E-03 1.85363819584187E-19 7.26640165534754E-03 -8.11782130699811E-03 -7.83223059056317E-20 -5.09090020700565E-03 -6.25594117255980E-03 6.09546401937544E-03 -1.20506242833584E-03 1.54246199730293E-02 6.06792705559543E-19 -6.51021531081435E-03 -6.25594117255980E-03 -6.09546401937544E-03 -1.20506242833584E-03 Reduced forces (fred) 7.37741790269238E-04 7.37741790269241E-04 -7.62827145417500E-02 2.82934690624673E-02 2.82934690624673E-02 -3.12885943309988E-02 -3.84300428116178E-02 -4.45733302439096E-02 -9.16486764228937E-02 5.04955461186393E-02 1.90127735776082E-02 4.42551173285701E-02 -4.45733302439096E-02 -3.84300428116178E-02 -9.16486764228937E-02 1.90127735776082E-02 5.04955461186393E-02 4.42551173285701E-02 -6.89096695624881E-02 -6.89096695624881E-02 -2.18006340937243E-01 8.32410505222055E-02 8.32410505222055E-02 1.52737018795154E-01 1.00236635407247E-01 2.80616100247075E-02 3.61542429200990E-02 -1.58165783885128E-01 -1.58165783885128E-01 1.95319263363287E-01 2.80616100247075E-02 1.00236635407247E-01 3.61542429200990E-02 Scale of Primitive Cell (acell) [bohr] 1.18407762154151E+01 1.18407762154151E+01 3.00019667611969E+01 Real space primitive translations (rprimd) [bohr] 1.02541122025495E+01 -5.92038810770755E+00 0.00000000000000E+00 1.02541122025495E+01 5.92038810770755E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00019667611969E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64273823389607E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18405157154728E+01 1.18405157154728E+01 3.00019667611969E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.16924489677739E-05 0.00000000000000E+00 -6.18044757566663E-07 0.00000000000000E+00 -7.41983278854235E-05 0.00000000000000E+00 -6.18044757566663E-07 0.00000000000000E+00 -1.83311300354150E-05 Total energy (etotal) [Ha]= -8.68394509992260E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.48718E-03 Relative = 1.71255E-05 --- Iteration: ( 17/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.861987213591 -8.686E+01 4.774E-04 5.772E+00 1.938E-01 1.989E-01 ETOT 2 -86.843034707841 1.895E-02 1.083E-05 4.230E-01 1.453E-01 5.356E-02 ETOT 3 -86.841417752134 1.617E-03 2.661E-05 6.036E-02 3.152E-02 2.861E-02 ETOT 4 -86.840957096993 4.607E-04 5.272E-05 1.351E-02 1.334E-02 1.527E-02 ETOT 5 -86.840850694155 1.064E-04 1.331E-05 8.093E-03 4.610E-03 1.066E-02 ETOT 6 -86.840745519413 1.052E-04 4.801E-06 3.014E-03 2.447E-03 8.579E-03 ETOT 7 -86.840699186355 4.633E-05 5.873E-06 1.538E-03 2.411E-03 6.169E-03 ETOT 8 -86.840714592114 -1.541E-05 1.485E-06 8.684E-04 2.547E-03 3.986E-03 ETOT 9 -86.840759070372 -4.448E-05 2.185E-06 3.615E-04 1.657E-03 3.158E-03 ETOT 10 -86.840817396078 -5.833E-05 4.655E-07 2.023E-04 7.220E-04 2.847E-03 ETOT 11 -86.840856662860 -3.927E-05 3.343E-07 1.359E-04 3.678E-04 2.675E-03 ETOT 12 -86.840904375439 -4.771E-05 2.692E-07 7.192E-05 3.161E-04 2.497E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 3.161E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.90730512E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.18153597E-05 sigma(3 1)= 1.60101238E-06 sigma(3 3)= 2.23646549E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89857225 2 1.20000 2.62460094 3 1.90363 0.91075412 4 1.20000 2.59545494 5 1.90363 0.91075412 6 1.20000 2.59545494 7 1.90363 0.90852436 8 1.20000 2.59975868 9 1.41465 4.67728342 10 1.50737 2.82727757 11 1.41465 4.67728342 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809530518989261 Compensation charge over fine fft grid = 1.809509524042976 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04152 0.00000 -0.00004 0.00011 0.00000 -0.00066 0.00358 0.04152 38.78656 0.00000 -0.00003 0.00046 0.00000 0.01277 -0.07472 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01240 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.07304 -0.00002 0.00000 -0.01297 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01246 0.00000 0.00000 -0.01240 0.00000 0.00000 19.63502 0.00000 0.00000 -0.00066 0.01277 0.00000 -0.01297 0.00011 0.00000 19.50250 0.01813 0.00358 -0.07472 0.00000 0.00011 -0.01246 0.00000 0.01813 19.58861 Atom # 11 0.64669 -1.86301 0.00266 0.00209 0.00077 -0.01887 -0.01485 -0.00550 -1.86301 5.43665 -0.00718 -0.00566 -0.00210 0.05137 0.04049 0.01504 0.00266 -0.00718 -0.36438 -0.00114 -0.00099 1.26596 0.00606 0.00529 0.00209 -0.00566 -0.00114 -0.36188 0.00026 0.00606 1.25254 -0.00158 0.00077 -0.00210 -0.00099 0.00026 -0.36171 0.00529 -0.00158 1.25189 -0.01887 0.05137 1.26596 0.00606 0.00529 -1.85698 -0.03080 -0.02716 -0.01485 0.04049 0.00606 1.25254 -0.00158 -0.03080 -1.78800 0.00883 -0.00550 0.01504 0.00529 -0.00158 1.25189 -0.02716 0.00883 -1.78592 Augmentation waves occupancies Rhoij: Atom # 1 1.16721 -0.00154 0.00000 0.01621 -0.11438 0.00000 -0.00006 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26975 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01621 -0.00004 0.00000 0.45552 0.11025 0.00000 -0.00042 -0.00016 -0.11438 0.00007 0.00000 0.11025 0.96966 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00828 0.03314 -0.00892 0.00458 0.00682 -0.01359 -0.00968 -0.00326 0.03314 0.00240 -0.03762 -0.02730 -0.01030 -0.00186 -0.00116 -0.00046 -0.00892 -0.03762 1.88836 0.01726 -0.00417 0.05847 0.00963 0.00850 0.00458 -0.02730 0.01726 1.89620 0.08770 0.00951 0.03548 0.00089 0.00682 -0.01030 -0.00417 0.08770 1.74678 0.00859 0.00091 0.02898 -0.01359 -0.00186 0.05847 0.00951 0.00859 0.00223 0.00060 0.00044 -0.00968 -0.00116 0.00963 0.03548 0.00091 0.00060 0.00105 0.00011 -0.00326 -0.00046 0.00850 0.00089 0.02898 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47367854349102E+00 -1.89080499751124E-17 -2.08125341751720E-01 6.98100098970988E+00 -1.63257750155253E-16 4.38487172617995E-01 8.73538716354463E+00 -3.19712125260602E+00 3.98329118150065E-01 1.20912203109694E+01 -2.96720421788948E+00 -3.42397942609439E-01 8.73538716354463E+00 3.19712125260602E+00 3.98329118150065E-01 1.20912203109694E+01 2.96720421788948E+00 -3.42397942609439E-01 1.37807040401725E+01 1.88029487368648E-16 -3.78689724849100E-01 1.71660813566582E+01 4.36057826053272E-16 -4.18776248402070E-01 8.36452862487807E+00 -2.16974670458974E+00 3.94292766878818E+00 7.81813088459737E+00 2.40475075212179E-16 3.06363436353085E+00 8.36452862487807E+00 2.16974670458974E+00 3.94292766878818E+00 Reduced coordinates (xred) 1.69483730848914E-01 1.69483730848914E-01 -6.94131396927068E-03 3.40608976329432E-01 3.40608976329432E-01 1.46242505166440E-02 6.96382109682372E-01 1.56031830382075E-01 1.32849149887797E-02 8.40686751216525E-01 3.39195096318949E-01 -1.14195205739034E-02 1.56031830382075E-01 6.96382109682372E-01 1.32849149887797E-02 3.39195096318949E-01 8.40686751216525E-01 -1.14195205739034E-02 6.72372271990912E-01 6.72372271990912E-01 -1.26299097216623E-02 8.37547710865185E-01 8.37547710865185E-01 -1.39668595787809E-02 5.91468546089030E-01 2.24756386867571E-01 1.31502961997933E-01 3.81453255963927E-01 3.81453255963927E-01 1.02177119928446E-01 2.24756386867571E-01 5.91468546089030E-01 1.31502961997933E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.49721E-03 7.75244E-04 (free atoms) 7.61183878406789E-04 -1.16201995532113E-20 8.51234693073741E-04 -9.70227492401836E-05 1.43031816704964E-20 -7.56687573314669E-04 4.40288521231339E-04 2.97988966298944E-04 5.59312198747164E-04 6.89980702712508E-05 -7.06830042454338E-05 1.63523929562903E-04 4.40288521231339E-04 -2.97988966298944E-04 5.59312198747164E-04 6.89980702712508E-05 7.06830042454338E-05 1.63523929562903E-04 4.78486764498260E-04 -4.11200185570695E-21 2.49721302999054E-03 -1.07823407831512E-03 3.07346825003689E-20 -1.57129702572562E-03 -1.00133473777540E-03 4.61996997544738E-04 -1.28415093076033E-03 9.19682477195878E-04 -3.36222495861363E-20 1.02166480876534E-04 -1.00133473777540E-03 -4.61996997544739E-04 -1.28415093076033E-03 Reduced forces (fred) -7.80047764121392E-03 -7.80047764121392E-03 -2.55230511386171E-02 9.94271959255420E-04 9.94271959255420E-04 2.26881913845977E-02 -2.74887054823289E-03 -6.27512710325907E-03 -1.67701739217525E-02 -1.12529416438522E-03 -2.88865855830467E-04 -4.90303044575279E-03 -6.27512710325907E-03 -2.74887054823289E-03 -1.67701739217525E-02 -2.88865855830466E-04 -1.12529416438522E-03 -4.90303044575279E-03 -4.90344766089594E-03 -4.90344766089594E-03 -7.48753503435369E-02 1.10495519656778E-02 1.10495519656778E-02 4.71130872224422E-02 1.29950250673568E-02 7.52797720572487E-03 3.85034234884730E-02 -9.42474322419739E-03 -9.42474322419739E-03 -3.06331536682145E-03 7.52797720572487E-03 1.29950250673568E-02 3.85034234884730E-02 Scale of Primitive Cell (acell) [bohr] 1.18335138338264E+01 1.18335138338264E+01 2.99835654564963E+01 Real space primitive translations (rprimd) [bohr] 1.02478229800937E+01 -5.91675691691321E+00 0.00000000000000E+00 1.02478229800937E+01 5.91675691691321E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99835654564963E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63603966985111E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18332534936583E+01 1.18332534936583E+01 2.99835654564963E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.90730512229767E-05 0.00000000000000E+00 1.60101238272162E-06 0.00000000000000E+00 -3.18153597255921E-05 0.00000000000000E+00 1.60101238272162E-06 0.00000000000000E+00 2.23646549042745E-05 Total energy (etotal) [Ha]= -8.68409043754395E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.45338E-03 Relative =-1.67362E-05 --- Iteration: ( 18/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842717782418 -8.684E+01 1.173E-05 4.809E-01 5.774E-02 5.931E-02 ETOT 2 -86.841090046899 1.628E-03 2.034E-06 3.757E-02 4.424E-02 1.507E-02 ETOT 3 -86.840960351619 1.297E-04 3.583E-06 5.263E-03 8.973E-03 6.522E-03 ETOT 4 -86.840924806384 3.555E-05 4.217E-06 1.030E-03 3.800E-03 3.343E-03 ETOT 5 -86.840918393824 6.413E-06 6.994E-07 7.121E-04 1.503E-03 2.416E-03 ETOT 6 -86.840914967329 3.426E-06 5.149E-07 4.079E-04 5.601E-04 2.371E-03 ETOT 7 -86.840915168664 -2.013E-07 4.020E-07 1.476E-04 6.317E-04 2.452E-03 ETOT 8 -86.840921585210 -6.417E-06 1.498E-07 1.026E-04 5.465E-04 2.518E-03 ETOT 9 -86.840930325460 -8.740E-06 2.341E-07 4.404E-05 5.779E-04 2.597E-03 ETOT 10 -86.840937992854 -7.667E-06 5.406E-08 2.840E-05 2.879E-04 2.631E-03 ETOT 11 -86.840942937278 -4.944E-06 4.269E-08 1.704E-05 8.628E-05 2.646E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 8.628E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.47458641E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.61006445E-05 sigma(3 1)= 2.29781420E-06 sigma(3 3)= 8.95342054E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89758450 2 1.20000 2.62624722 3 1.90363 0.91289634 4 1.20000 2.59559578 5 1.90363 0.91289634 6 1.20000 2.59559578 7 1.90363 0.91107013 8 1.20000 2.60994873 9 1.41465 4.67927126 10 1.50737 2.82978842 11 1.41465 4.67927126 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810786222738284 Compensation charge over fine fft grid = 1.810788826990090 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04130 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00358 0.04130 38.78894 0.00000 -0.00004 0.00047 0.00000 0.01199 -0.07480 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01272 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01329 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01278 0.00000 0.00000 -0.01272 0.00000 0.00000 19.64621 0.00000 0.00000 -0.00061 0.01199 0.00000 -0.01329 0.00011 0.00000 19.51349 0.01778 0.00358 -0.07480 0.00000 0.00011 -0.01278 0.00000 0.01778 19.59951 Atom # 11 0.64669 -1.86300 0.00266 0.00211 0.00075 -0.01887 -0.01500 -0.00533 -1.86300 5.43664 -0.00718 -0.00571 -0.00204 0.05135 0.04089 0.01458 0.00266 -0.00718 -0.36442 -0.00116 -0.00096 1.26619 0.00615 0.00514 0.00211 -0.00571 -0.00116 -0.36193 0.00027 0.00615 1.25281 -0.00159 0.00075 -0.00204 -0.00096 0.00027 -0.36173 0.00514 -0.00159 1.25199 -0.01887 0.05135 1.26619 0.00615 0.00514 -1.85814 -0.03127 -0.02641 -0.01500 0.04089 0.00615 1.25281 -0.00159 -0.03127 -1.78933 0.00891 -0.00533 0.01458 0.00514 -0.00159 1.25199 -0.02641 0.00891 -1.78641 Augmentation waves occupancies Rhoij: Atom # 1 1.16712 -0.00154 0.00000 0.01605 -0.11481 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26996 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01605 -0.00004 0.00000 0.45505 0.10809 0.00000 -0.00041 -0.00016 -0.11481 0.00007 0.00000 0.10809 0.96827 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00863 0.03330 -0.00940 0.00411 0.00629 -0.01360 -0.00980 -0.00318 0.03330 0.00241 -0.03757 -0.02757 -0.00993 -0.00186 -0.00117 -0.00045 -0.00940 -0.03757 1.88981 0.01694 -0.00294 0.05861 0.00975 0.00830 0.00411 -0.02757 0.01694 1.89871 0.08706 0.00963 0.03569 0.00084 0.00629 -0.00993 -0.00294 0.08706 1.74840 0.00838 0.00084 0.02897 -0.01360 -0.00186 0.05861 0.00963 0.00838 0.00224 0.00061 0.00043 -0.00980 -0.00117 0.00975 0.03569 0.00084 0.00061 0.00106 0.00011 -0.00318 -0.00045 0.00830 0.00084 0.02897 0.00043 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.46897886586642E+00 -9.40228168542342E-17 -1.96723061003518E-01 6.98093810576977E+00 1.90343563474211E-16 4.28603335858057E-01 8.73576421231865E+00 -3.19996088049903E+00 4.02622680076440E-01 1.20866945548402E+01 -2.96376948200616E+00 -3.39152947521665E-01 8.73576421231865E+00 3.19996088049903E+00 4.02622680076440E-01 1.20866945548402E+01 2.96376948200616E+00 -3.39152947521664E-01 1.37829559804079E+01 -1.66821745611791E-16 -3.49528203047459E-01 1.71612217669451E+01 -4.21989668314433E-16 -4.28536367084017E-01 8.35692167089146E+00 -2.16789374229264E+00 3.93306182803249E+00 7.82486434570992E+00 4.23544917305695E-16 3.04501395880239E+00 8.35692167089146E+00 2.16789374229264E+00 3.93306182803249E+00 Reduced coordinates (xred) 1.69292422282064E-01 1.69292422282064E-01 -6.56250237820136E-03 3.40682364299083E-01 3.40682364299083E-01 1.42978174319036E-02 6.96796846652688E-01 1.55845236895442E-01 1.34311263867137E-02 8.40364275812634E-01 3.39340690802242E-01 -1.13138338399743E-02 1.55845236895442E-01 6.96796846652688E-01 1.34311263867137E-02 3.39340690802242E-01 8.40364275812634E-01 -1.13138338399742E-02 6.72633098774304E-01 6.72633098774304E-01 -1.16599429271100E-02 8.37498559254029E-01 8.37498559254029E-01 -1.42955834145156E-02 5.91073459401910E-01 2.24592226202277E-01 1.31203365118514E-01 3.81867486178221E-01 3.81867486178221E-01 1.01578895958413E-01 2.24592226202277E-01 5.91073459401910E-01 1.31203365118514E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64572E-03 8.23670E-04 (free atoms) 1.11116010952350E-03 1.50705320574617E-20 -2.70616635189691E-04 4.98214747263875E-04 -2.26622936656144E-20 -4.75122324266489E-04 -4.38332948294788E-04 6.63322888163681E-05 -1.37266903995173E-03 9.36923997815149E-04 -6.75390319895256E-04 1.07504979143498E-03 -4.38332948294788E-04 -6.63322888163682E-05 -1.37266903995173E-03 9.36923997815149E-04 6.75390319895256E-04 1.07504979143498E-03 -1.02766562677227E-03 -6.92894528371485E-20 5.39870037316382E-04 6.44920950041147E-04 5.53757914112810E-21 -1.65300480906698E-04 2.10953612770688E-04 -7.82467081085069E-04 -9.61985942311174E-05 -2.64571950463835E-03 1.02164305667876E-19 1.15880508854223E-03 2.10953612770688E-04 7.82467081085069E-04 -9.61985942311174E-05 Reduced forces (fred) -1.13844166341615E-02 -1.13844166341615E-02 8.11223063473836E-03 -5.10447073065619E-03 -5.10447073065619E-03 1.42426642451637E-02 4.88333432245920E-03 4.09856642271455E-03 4.11482754171704E-02 -1.35945000519744E-02 -5.60405298147806E-03 -3.22265918569080E-02 4.09856642271455E-03 4.88333432245920E-03 4.11482754171704E-02 -5.60405298147805E-03 -1.35945000519744E-02 -3.22265918569080E-02 1.05289719775842E-02 1.05289719775842E-02 -1.61835958547981E-02 -6.60755252860560E-03 -6.60755252860560E-03 4.95518549407853E-03 -6.78995864650837E-03 2.46729839677540E-03 2.88372953345392E-03 2.71067804538509E-02 2.71067804538509E-02 -3.47373107066150E-02 2.46729839677540E-03 -6.78995864650837E-03 2.88372953345392E-03 Scale of Primitive Cell (acell) [bohr] 1.18308581499000E+01 1.18308581499000E+01 2.99768365276290E+01 Real space primitive translations (rprimd) [bohr] 1.02455231578134E+01 -5.91542907495001E+00 0.00000000000000E+00 1.02455231578134E+01 5.91542907495001E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99768365276290E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63359221290105E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18305978681576E+01 1.18305978681576E+01 2.99768365276290E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.47458640994923E-06 0.00000000000000E+00 2.29781419576948E-06 0.00000000000000E+00 -4.61006444862561E-05 0.00000000000000E+00 2.29781419576948E-06 0.00000000000000E+00 8.95342054192654E-06 Total energy (etotal) [Ha]= -8.68409429372780E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.85618E-05 Relative =-4.44051E-07 --- Iteration: ( 19/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841179024531 -8.684E+01 2.192E-06 5.706E-02 1.662E-02 1.799E-02 ETOT 2 -86.841019065364 1.600E-04 3.577E-07 1.041E-02 1.378E-02 4.676E-03 ETOT 3 -86.840998878932 2.019E-05 8.297E-07 9.799E-04 2.343E-03 4.597E-03 ETOT 4 -86.840993618572 5.260E-06 5.273E-07 4.818E-04 1.618E-03 2.979E-03 ETOT 5 -86.840992911980 7.066E-07 8.732E-08 8.388E-05 4.648E-04 2.514E-03 ETOT 6 -86.840992015202 8.968E-07 9.139E-08 4.629E-05 4.435E-04 2.071E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 4.435E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.65856824E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.72813854E-05 sigma(3 1)= 2.08585548E-06 sigma(3 3)= -1.09068554E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89783067 2 1.20000 2.62259311 3 1.90363 0.91273269 4 1.20000 2.59652275 5 1.90363 0.91273269 6 1.20000 2.59652275 7 1.90363 0.91080935 8 1.20000 2.60632665 9 1.41465 4.67816929 10 1.50737 2.82732210 11 1.41465 4.67816929 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810430747947782 Compensation charge over fine fft grid = 1.810405370586707 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04076 0.00000 -0.00003 0.00011 0.00000 -0.00063 0.00359 0.04076 38.79357 0.00000 -0.00004 0.00047 0.00000 0.01245 -0.07486 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01351 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01408 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01358 0.00000 0.00000 -0.01351 0.00000 0.00000 19.67265 0.00000 0.00000 -0.00063 0.01245 0.00000 -0.01408 0.00011 0.00000 19.54000 0.01782 0.00359 -0.07486 0.00000 0.00011 -0.01358 0.00000 0.01782 19.62608 Atom # 11 0.64654 -1.86254 0.00266 0.00210 0.00076 -0.01887 -0.01490 -0.00538 -1.86254 5.43511 -0.00718 -0.00568 -0.00206 0.05135 0.04063 0.01474 0.00266 -0.00718 -0.36416 -0.00115 -0.00097 1.26478 0.00611 0.00520 0.00210 -0.00568 -0.00115 -0.36167 0.00027 0.00611 1.25139 -0.00158 0.00076 -0.00206 -0.00097 0.00027 -0.36147 0.00520 -0.00158 1.25063 -0.01887 0.05135 1.26478 0.00611 0.00520 -1.85071 -0.03109 -0.02669 -0.01490 0.04063 0.00611 1.25139 -0.00158 -0.03109 -1.78180 0.00885 -0.00538 0.01474 0.00520 -0.00158 1.25063 -0.02669 0.00885 -1.77920 Augmentation waves occupancies Rhoij: Atom # 1 1.16695 -0.00154 0.00000 0.01638 -0.11477 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27001 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01638 -0.00004 0.00000 0.45512 0.10842 0.00000 -0.00042 -0.00016 -0.11477 0.00007 0.00000 0.10842 0.96906 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00840 0.03326 -0.00919 0.00405 0.00647 -0.01360 -0.00974 -0.00321 0.03326 0.00241 -0.03759 -0.02741 -0.01006 -0.00186 -0.00117 -0.00046 -0.00919 -0.03759 1.88942 0.01705 -0.00345 0.05857 0.00970 0.00837 0.00405 -0.02741 0.01705 1.89820 0.08710 0.00958 0.03562 0.00086 0.00647 -0.01006 -0.00345 0.08710 1.74802 0.00846 0.00087 0.02898 -0.01360 -0.00186 0.05857 0.00958 0.00846 0.00224 0.00061 0.00044 -0.00974 -0.00117 0.00970 0.03562 0.00087 0.00061 0.00106 0.00011 -0.00321 -0.00046 0.00837 0.00086 0.02898 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47141644085558E+00 1.46699655357919E-17 -1.99692091048346E-01 6.98166576990653E+00 1.59230094509552E-17 4.30551494221863E-01 8.73559958141602E+00 -3.19936160045920E+00 4.00208654004506E-01 1.20887838418158E+01 -2.96539249009471E+00 -3.38881487746138E-01 8.73559958141602E+00 3.19936160045920E+00 4.00208654004506E-01 1.20887838418158E+01 2.96539249009471E+00 -3.38881487746138E-01 1.37818837741576E+01 -1.78412609085448E-16 -3.55375286316062E-01 1.71629392951751E+01 1.92121686261214E-16 -4.26821227285216E-01 8.35875015899087E+00 -2.16875815269402E+00 3.93526732078009E+00 7.82128644045750E+00 1.86909395041355E-16 3.05079568860714E+00 8.35875015899087E+00 2.16875815269402E+00 3.93526732078009E+00 Reduced coordinates (xred) 1.69399194067969E-01 1.69399194067969E-01 -6.66106733491594E-03 3.40693366763742E-01 3.40693366763742E-01 1.43617730632414E-02 6.96688039926934E-01 1.55876643109275E-01 1.33496363243284E-02 8.40542953970401E-01 3.39281060206802E-01 -1.13039650022344E-02 1.55876643109275E-01 6.96688039926934E-01 1.33496363243284E-02 3.39281060206802E-01 8.40542953970401E-01 -1.13039650022344E-02 6.72532392427488E-01 6.72532392427488E-01 -1.18541435411341E-02 8.37522127919511E-01 8.37522127919511E-01 -1.42373437024602E-02 5.91193227608260E-01 2.24592238914204E-01 1.31267495207229E-01 3.81665421640306E-01 3.81665421640306E-01 1.01764448457618E-01 2.24592238914204E-01 5.91193227608260E-01 1.31267495207229E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07065E-03 7.49924E-04 (free atoms) 8.34741364607491E-04 8.90622942601030E-21 -6.72310689455264E-04 3.35492926819163E-04 8.14660311665990E-21 3.95856952834819E-04 -4.44741252703316E-05 1.21320684611848E-04 -2.07065410894243E-03 5.89971875686210E-04 -4.13163250171252E-04 1.49368152605128E-03 -4.44741252703316E-05 -1.21320684611848E-04 -2.07065410894243E-03 5.89971875686210E-04 4.13163250171252E-04 1.49368152605128E-03 -4.15167170144785E-04 -8.75112184828347E-22 3.07430433077896E-04 -3.05640575592342E-05 -2.00698469433526E-21 1.23412486518098E-04 -2.27209213442574E-04 -3.14414425838337E-04 5.42466702715219E-04 -1.36108013766924E-03 1.46809864289254E-20 -8.53774226236749E-05 -2.27209213442574E-04 3.14414425838337E-04 5.42466702715219E-04 Reduced forces (fred) -8.55297722313245E-03 -8.55297722313245E-03 2.01551974572813E-02 -3.43754782411629E-03 -3.43754782411629E-03 -1.18673928205545E-02 1.17340899234877E-03 -2.62022072797349E-04 6.20761250505784E-02 -8.48921907251250E-03 -3.60079162776137E-03 -4.47790680232223E-02 -2.62022072797349E-04 1.17340899234877E-03 6.20761250505784E-02 -3.60079162776137E-03 -8.48921907251250E-03 -4.47790680232223E-02 4.25391085262727E-03 4.25391085262727E-03 -9.21645480318486E-03 3.13167286580509E-04 3.13167286580509E-04 -3.69978207022371E-03 4.68014687504490E-04 4.18807475493965E-03 -1.62626054868834E-02 1.39459812463193E-02 1.39459812463193E-02 2.55952915573630E-03 4.18807475493965E-03 4.68014687504490E-04 -1.62626054868834E-02 Scale of Primitive Cell (acell) [bohr] 1.18317092401731E+01 1.18317092401731E+01 2.99789930063613E+01 Real space primitive translations (rprimd) [bohr] 1.02462602019899E+01 -5.91585462008653E+00 0.00000000000000E+00 1.02462602019899E+01 5.91585462008653E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99789930063613E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63437645122712E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18314489397064E+01 1.18314489397064E+01 2.99789930063613E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.65856823886197E-05 0.00000000000000E+00 2.08585548383336E-06 0.00000000000000E+00 -6.72813854456112E-05 0.00000000000000E+00 2.08585548383336E-06 0.00000000000000E+00 -1.09068553592634E-05 Total energy (etotal) [Ha]= -8.68409920152022E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.90779E-05 Relative =-5.65147E-07 --- Iteration: ( 20/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842537807088 -8.684E+01 1.562E-05 6.979E-01 3.591E-02 3.741E-02 ETOT 2 -86.841055361566 1.482E-03 1.757E-06 8.481E-02 2.713E-02 1.041E-02 ETOT 3 -86.840920562137 1.348E-04 8.580E-06 1.580E-02 9.741E-03 6.577E-03 ETOT 4 -86.840889761392 3.080E-05 3.211E-06 4.475E-03 3.437E-03 5.416E-03 ETOT 5 -86.840887028738 2.733E-06 3.337E-07 5.544E-04 1.048E-03 5.770E-03 ETOT 6 -86.840884423476 2.605E-06 2.869E-07 2.075E-04 7.183E-04 5.764E-03 ETOT 7 -86.840883809410 6.141E-07 1.721E-07 1.377E-04 3.926E-04 5.906E-03 ETOT 8 -86.840884259160 -4.497E-07 3.983E-08 3.443E-05 2.272E-04 5.970E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.272E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.08918800E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.76592867E-05 sigma(3 1)= 9.07585047E-07 sigma(3 3)= -1.73696889E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90108085 2 1.20000 2.62690726 3 1.90363 0.91243162 4 1.20000 2.59122327 5 1.90363 0.91243162 6 1.20000 2.59122327 7 1.90363 0.90749066 8 1.20000 2.59908012 9 1.41465 4.67563216 10 1.50737 2.82422212 11 1.41465 4.67563216 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.808782739736719 Compensation charge over fine fft grid = 1.808694589036971 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04065 0.00000 -0.00003 0.00012 0.00000 -0.00066 0.00356 0.04065 38.79181 0.00000 -0.00004 0.00045 0.00000 0.01295 -0.07419 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01370 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07305 -0.00002 0.00000 -0.01428 0.00011 0.00012 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00011 -0.01377 0.00000 0.00000 -0.01370 0.00000 0.00000 19.67621 0.00000 0.00000 -0.00066 0.01295 0.00000 -0.01428 0.00011 0.00000 19.54357 0.01755 0.00356 -0.07419 0.00000 0.00011 -0.01377 0.00000 0.01755 19.63042 Atom # 11 0.64659 -1.86269 0.00265 0.00206 0.00080 -0.01883 -0.01465 -0.00571 -1.86269 5.43561 -0.00717 -0.00558 -0.00219 0.05128 0.03993 0.01564 0.00265 -0.00717 -0.36418 -0.00111 -0.00102 1.26492 0.00590 0.00548 0.00206 -0.00558 -0.00111 -0.36168 0.00026 0.00590 1.25147 -0.00153 0.00080 -0.00219 -0.00102 0.00026 -0.36155 0.00548 -0.00153 1.25103 -0.01883 0.05128 1.26492 0.00590 0.00548 -1.85157 -0.03000 -0.02817 -0.01465 0.03993 0.00590 1.25147 -0.00153 -0.03000 -1.78234 0.00860 -0.00571 0.01564 0.00548 -0.00153 1.25103 -0.02817 0.00860 -1.78139 Augmentation waves occupancies Rhoij: Atom # 1 1.16803 -0.00155 0.00000 0.01680 -0.11332 0.00000 -0.00006 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27381 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01680 -0.00004 0.00000 0.45574 0.10731 0.00000 -0.00042 -0.00016 -0.11332 0.00007 0.00000 0.10731 0.97686 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00792 0.03311 -0.00799 0.00400 0.00775 -0.01352 -0.00957 -0.00335 0.03311 0.00239 -0.03758 -0.02689 -0.01077 -0.00185 -0.00114 -0.00048 -0.00799 -0.03758 1.88710 0.01725 -0.00574 0.05838 0.00940 0.00875 0.00400 -0.02689 0.01725 1.89682 0.08732 0.00927 0.03531 0.00095 0.00775 -0.01077 -0.00574 0.08732 1.74528 0.00886 0.00097 0.02908 -0.01352 -0.00185 0.05838 0.00927 0.00886 0.00223 0.00059 0.00046 -0.00957 -0.00114 0.00940 0.03531 0.00097 0.00059 0.00104 0.00012 -0.00335 -0.00048 0.00875 0.00095 0.02908 0.00046 0.00012 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47966942821828E+00 9.09388210706046E-17 -2.03774857764288E-01 6.98571681153549E+00 1.71400979767260E-16 4.26559295202495E-01 8.73240322735426E+00 -3.19676354309696E+00 3.91521946219402E-01 1.20966228286516E+01 -2.97116644982720E+00 -3.31865546012646E-01 8.73240322735426E+00 3.19676354309696E+00 3.91521946219402E-01 1.20966228286516E+01 2.97116644982720E+00 -3.31865546012646E-01 1.37742789157318E+01 -5.30611724393673E-17 -3.60336437166895E-01 1.71686419208334E+01 -2.36440327129739E-16 -4.24542831110889E-01 8.36395996843543E+00 -2.17266448018365E+00 3.93425261558329E+00 7.79805982016608E+00 4.89931961974075E-16 3.06759535342764E+00 8.36395996843543E+00 2.17266448018365E+00 3.93425261558329E+00 Reduced coordinates (xred) 1.69791067665522E-01 1.69791067665522E-01 -6.79682026706161E-03 3.40869252182650E-01 3.40869252182650E-01 1.42276966576979E-02 6.96267952883385E-01 1.55930279071951E-01 1.30590413766433E-02 8.41359685658438E-01 3.39153893342971E-01 -1.10692285291023E-02 1.55930279071951E-01 6.96267952883385E-01 1.30590413766433E-02 3.39153893342971E-01 8.41359685658438E-01 -1.10692285291023E-02 6.72118306543362E-01 6.72118306543362E-01 -1.20188625131061E-02 8.37746832634604E-01 8.37746832634604E-01 -1.41604383896466E-02 5.91739773312645E-01 2.24501954384742E-01 1.31225256180858E-01 3.80507668874616E-01 3.80507668874616E-01 1.02318286456314E-01 2.24501954384742E-01 5.91739773312645E-01 1.31225256180858E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.97013E-03 1.91963E-03 (free atoms) 4.83192853747839E-04 -6.57202240960705E-20 -5.87958891242448E-04 -1.20581865866550E-03 -4.13515362742692E-20 2.15548121135045E-03 1.93338245282671E-03 6.22898226100575E-04 -7.99565862977884E-04 -1.28976133469541E-03 7.19681737375758E-04 1.21544391476167E-03 1.93338245282671E-03 -6.22898226100575E-04 -7.99565862977884E-04 -1.28976133469541E-03 -7.19681737375758E-04 1.21544391476167E-03 2.80096291105739E-03 -8.66594575568662E-20 7.18481343061166E-04 -3.55926075599073E-03 1.15540749015092E-19 -8.22275667075579E-04 -2.88822295731585E-03 2.22285880535085E-03 6.72782870062199E-04 5.97012732822010E-03 2.35675815656833E-19 -3.64104983978555E-03 -2.88822295731585E-03 -2.22285880535085E-03 6.72782870062199E-04 Reduced forces (fred) -4.95123631718974E-03 -4.95123631718974E-03 1.76275426929856E-02 1.23559218403618E-02 1.23559218403618E-02 -6.46232885376004E-02 -1.61259955199169E-02 -2.34964175236693E-02 2.39717123006898E-02 1.74738801431523E-02 8.95827054500177E-03 -3.64401148065232E-02 -2.34964175236693E-02 -1.61259955199169E-02 2.39717123006898E-02 8.95827054500177E-03 1.74738801431523E-02 -3.64401148065232E-02 -2.87012301211851E-02 -2.87012301211851E-02 -2.15407245941312E-02 3.64714440222376E-02 3.64714440222376E-02 2.46525728969732E-02 4.27463269164465E-02 1.64444259578341E-02 -2.01706427809431E-02 -6.11753899430730E-02 -6.11753899430730E-02 1.09161988115326E-01 1.64444259578341E-02 4.27463269164465E-02 -2.01706427809431E-02 Scale of Primitive Cell (acell) [bohr] 1.18324658747099E+01 1.18324658747099E+01 2.99809101546808E+01 Real space primitive translations (rprimd) [bohr] 1.02469154474988E+01 -5.91623293735494E+00 0.00000000000000E+00 1.02469154474988E+01 5.91623293735494E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99809101546808E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63507374792679E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18322055575971E+01 1.18322055575971E+01 2.99809101546808E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.08918799779486E-06 0.00000000000000E+00 9.07585046516163E-07 0.00000000000000E+00 -5.76592866936672E-05 0.00000000000000E+00 9.07585046516163E-07 0.00000000000000E+00 -1.73696889184988E-06 Total energy (etotal) [Ha]= -8.68408842591596E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.07756E-04 Relative = 1.24084E-06 --- Iteration: ( 21/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841975259222 -8.684E+01 7.508E-06 3.242E-01 3.210E-02 3.292E-02 ETOT 2 -86.841087423707 8.878E-04 6.435E-07 2.343E-02 2.371E-02 9.210E-03 ETOT 3 -86.841021276957 6.615E-05 1.753E-06 3.612E-03 5.118E-03 4.526E-03 ETOT 4 -86.841003678512 1.760E-05 1.865E-06 7.162E-04 2.622E-03 2.468E-03 ETOT 5 -86.841001041336 2.637E-06 2.744E-07 3.192E-04 8.609E-04 2.111E-03 ETOT 6 -86.840997978052 3.063E-06 2.359E-07 1.179E-04 4.620E-04 1.688E-03 ETOT 7 -86.840997218458 7.596E-07 1.766E-07 5.426E-05 4.141E-04 1.378E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 4.141E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.10080694E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.65434029E-05 sigma(3 1)= 1.58376749E-06 sigma(3 3)= 8.32520597E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89926303 2 1.20000 2.62860418 3 1.90363 0.91221304 4 1.20000 2.59213336 5 1.90363 0.91221304 6 1.20000 2.59213336 7 1.90363 0.91227833 8 1.20000 2.60554848 9 1.41465 4.67762239 10 1.50737 2.83033568 11 1.41465 4.67762239 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809849645962228 Compensation charge over fine fft grid = 1.809902852695846 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04116 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00356 0.04116 38.78855 0.00000 -0.00004 0.00046 0.00000 0.01219 -0.07419 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01294 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01352 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01301 0.00000 0.00000 -0.01294 0.00000 0.00000 19.65197 0.00000 0.00000 -0.00062 0.01219 0.00000 -0.01352 0.00011 0.00000 19.51933 0.01763 0.00356 -0.07419 0.00000 0.00011 -0.01301 0.00000 0.01763 19.60590 Atom # 11 0.64667 -1.86294 0.00265 0.00209 0.00077 -0.01886 -0.01486 -0.00550 -1.86294 5.43644 -0.00718 -0.00566 -0.00210 0.05134 0.04052 0.01505 0.00265 -0.00718 -0.36435 -0.00114 -0.00099 1.26583 0.00603 0.00529 0.00209 -0.00566 -0.00114 -0.36186 0.00026 0.00603 1.25240 -0.00157 0.00077 -0.00210 -0.00099 0.00026 -0.36168 0.00529 -0.00157 1.25175 -0.01886 0.05134 1.26583 0.00603 0.00529 -1.85628 -0.03069 -0.02717 -0.01486 0.04052 0.00603 1.25240 -0.00157 -0.03069 -1.78723 0.00878 -0.00550 0.01505 0.00529 -0.00157 1.25175 -0.02717 0.00878 -1.78521 Augmentation waves occupancies Rhoij: Atom # 1 1.16769 -0.00155 0.00000 0.01616 -0.11368 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27176 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01616 -0.00004 0.00000 0.45536 0.10749 0.00000 -0.00042 -0.00016 -0.11368 0.00007 0.00000 0.10749 0.97343 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00834 0.03319 -0.00878 0.00411 0.00694 -0.01357 -0.00971 -0.00326 0.03319 0.00240 -0.03759 -0.02730 -0.01030 -0.00186 -0.00116 -0.00046 -0.00878 -0.03759 1.88852 0.01711 -0.00412 0.05851 0.00959 0.00850 0.00411 -0.02730 0.01711 1.89790 0.08714 0.00946 0.03551 0.00088 0.00694 -0.01030 -0.00412 0.08714 1.74680 0.00859 0.00090 0.02900 -0.01357 -0.00186 0.05851 0.00946 0.00859 0.00223 0.00060 0.00044 -0.00971 -0.00116 0.00959 0.03551 0.00090 0.00060 0.00105 0.00011 -0.00326 -0.00046 0.00850 0.00088 0.02900 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47452181173120E+00 6.99635796603260E-17 -1.98847082882636E-01 6.98317583401791E+00 9.13240091368818E-17 4.26393603870574E-01 8.73426697816768E+00 -3.19874086425396E+00 3.96954928399723E-01 1.20913896885293E+01 -2.96728513094863E+00 -3.34265912660397E-01 8.73426697816768E+00 3.19874086425396E+00 3.96954928399723E-01 1.20913896885293E+01 2.96728513094863E+00 -3.34265912660397E-01 1.37789826555970E+01 2.49120181823239E-17 -3.50377650915542E-01 1.71640911866806E+01 1.61021556627426E-16 -4.28167922714232E-01 8.35885604153067E+00 -2.17018722859284E+00 3.93209446913521E+00 7.81227079032813E+00 4.04344892508718E-16 3.05374889748444E+00 8.35885604153067E+00 2.17018722859284E+00 3.93209446913521E+00 Reduced coordinates (xred) 1.69556075423180E-01 1.69556075423180E-01 -6.63308973975442E-03 3.40777796935492E-01 3.40777796935492E-01 1.42235279388038E-02 6.96592504603619E-01 1.55868991258168E-01 1.32415201900006E-02 8.40856582828989E-01 3.39258951387696E-01 -1.11503561604973E-02 1.55868991258168E-01 6.96592504603619E-01 1.32415201900006E-02 3.39258951387696E-01 8.40856582828989E-01 -1.11503561604973E-02 6.72412017826136E-01 6.72412017826136E-01 -1.16878073725570E-02 8.37604740310756E-01 8.37604740310756E-01 -1.42827152094759E-02 5.91337817548512E-01 2.24483698174313E-01 1.31165793839480E-01 3.81237490258030E-01 3.81237490258030E-01 1.01866168646013E-01 2.24483698174313E-01 5.91337817548512E-01 1.31165793839480E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37764E-03 6.40363E-04 (free atoms) 7.66128969180428E-04 6.10078866323666E-20 4.51028657963111E-04 -2.35748571937632E-04 3.29974498983949E-20 -2.99985388599718E-04 6.24136807184669E-04 2.83815483788925E-04 2.19098235786630E-04 -8.80812843525556E-05 3.63858507848708E-05 2.22757913914628E-04 6.24136807184669E-04 -2.83815483788925E-04 2.19098235786630E-04 -8.80812843525556E-05 -3.63858507848707E-05 2.22757913914628E-04 7.02861687729302E-04 -2.42661777287816E-20 1.37763884454153E-03 -1.19244484586705E-03 -7.65421449883570E-20 -1.30941457235137E-03 -1.21966930968274E-03 5.78597490478033E-04 -2.35677700840560E-04 1.32643033459621E-03 -7.14435489673800E-20 -6.31624439274951E-04 -1.21966930968274E-03 -5.78597490478033E-04 -2.35677700840560E-04 Reduced forces (fred) -7.84970932882485E-03 -7.84970932882485E-03 -1.35209587765589E-02 2.41546507029439E-03 2.41546507029439E-03 8.99297639122195E-03 -4.71590833268112E-03 -8.07382476685566E-03 -6.56813743824252E-03 1.11772192916463E-03 6.87228692182513E-04 -6.67784744498046E-03 -8.07382476685566E-03 -4.71590833268112E-03 -6.56813743824252E-03 6.87228692182513E-04 1.11772192916463E-03 -6.67784744498046E-03 -7.20147673432113E-03 -7.20147673432113E-03 -4.12989234656474E-02 1.22177150417964E-02 1.22177150417964E-02 3.92536929563272E-02 1.59194459335697E-02 9.07386444481181E-03 7.06515743813336E-03 -1.35905219491367E-02 -1.35905219491367E-02 1.89348677848364E-02 9.07386444481181E-03 1.59194459335697E-02 7.06515743813336E-03 Scale of Primitive Cell (acell) [bohr] 1.18313362940827E+01 1.18313362940827E+01 2.99780480416052E+01 Real space primitive translations (rprimd) [bohr] 1.02459372306756E+01 -5.91566814704133E+00 0.00000000000000E+00 1.02459372306756E+01 5.91566814704133E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99780480416052E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63403278564071E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18310760018209E+01 1.18310760018209E+01 2.99780480416052E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.10080693593888E-06 0.00000000000000E+00 1.58376748637432E-06 0.00000000000000E+00 -4.65434029086417E-05 0.00000000000000E+00 1.58376748637432E-06 0.00000000000000E+00 8.32520597479373E-06 Total energy (etotal) [Ha]= -8.68409972184577E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.12959E-04 Relative =-1.30076E-06 --- Iteration: ( 22/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841421880513 -8.684E+01 2.190E-06 1.315E-01 2.680E-02 2.811E-02 ETOT 2 -86.841039019825 3.829E-04 2.754E-07 5.627E-03 2.098E-02 7.130E-03 ETOT 3 -86.841013334603 2.569E-05 8.092E-07 6.592E-04 4.883E-03 2.246E-03 ETOT 4 -86.841010114547 3.220E-06 6.716E-07 1.215E-04 1.162E-03 1.122E-03 ETOT 5 -86.841008489489 1.625E-06 8.472E-08 4.864E-05 4.122E-04 1.027E-03 ETOT 6 -86.841008010655 4.788E-07 1.057E-07 2.078E-05 2.396E-04 1.058E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.396E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00937176E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.01212085E-05 sigma(3 1)= 1.97622842E-06 sigma(3 3)= -4.42980499E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89899088 2 1.20000 2.62861583 3 1.90363 0.91280536 4 1.20000 2.59480779 5 1.90363 0.91280536 6 1.20000 2.59480779 7 1.90363 0.91031143 8 1.20000 2.61713218 9 1.41465 4.67948165 10 1.50737 2.82639305 11 1.41465 4.67948165 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810307614196972 Compensation charge over fine fft grid = 1.810259406022769 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04096 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04096 38.79121 0.00000 -0.00004 0.00046 0.00000 0.01199 -0.07437 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01323 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01380 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01329 0.00000 0.00000 -0.01323 0.00000 0.00000 19.66235 0.00000 0.00000 -0.00061 0.01199 0.00000 -0.01380 0.00011 0.00000 19.52976 0.01762 0.00356 -0.07437 0.00000 0.00011 -0.01329 0.00000 0.01762 19.61627 Atom # 11 0.64661 -1.86274 0.00266 0.00210 0.00075 -0.01887 -0.01493 -0.00537 -1.86274 5.43578 -0.00718 -0.00569 -0.00206 0.05136 0.04072 0.01471 0.00266 -0.00718 -0.36426 -0.00115 -0.00097 1.26535 0.00611 0.00519 0.00210 -0.00569 -0.00115 -0.36177 0.00027 0.00611 1.25194 -0.00158 0.00075 -0.00206 -0.00097 0.00027 -0.36158 0.00519 -0.00158 1.25119 -0.01887 0.05136 1.26535 0.00611 0.00519 -1.85370 -0.03107 -0.02663 -0.01493 0.04072 0.00611 1.25194 -0.00158 -0.03107 -1.78472 0.00885 -0.00537 0.01471 0.00519 -0.00158 1.25119 -0.02663 0.00885 -1.78220 Augmentation waves occupancies Rhoij: Atom # 1 1.16729 -0.00154 0.00000 0.01618 -0.11391 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27008 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01618 -0.00004 0.00000 0.45494 0.10730 0.00000 -0.00042 -0.00016 -0.11391 0.00007 0.00000 0.10730 0.97204 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03325 -0.00918 0.00408 0.00651 -0.01360 -0.00975 -0.00320 0.03325 0.00241 -0.03759 -0.02744 -0.01003 -0.00186 -0.00117 -0.00045 -0.00918 -0.03759 1.88922 0.01712 -0.00339 0.05858 0.00970 0.00835 0.00408 -0.02744 0.01712 1.89859 0.08684 0.00957 0.03561 0.00085 0.00651 -0.01003 -0.00339 0.08684 1.74748 0.00844 0.00086 0.02897 -0.01360 -0.00186 0.05858 0.00957 0.00844 0.00224 0.00061 0.00043 -0.00975 -0.00117 0.00970 0.03561 0.00086 0.00061 0.00106 0.00011 -0.00320 -0.00045 0.00835 0.00085 0.02897 0.00043 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47389769633133E+00 -1.33849876133001E-17 -1.95433272936841E-01 6.98393539409993E+00 1.40714332505327E-17 4.24973870572503E-01 8.73577781694881E+00 -3.20079508216522E+00 3.98711259365405E-01 1.20895538069688E+01 -2.96633212487842E+00 -3.35466736056091E-01 8.73577781694881E+00 3.20079508216522E+00 3.98711259365405E-01 1.20895538069688E+01 2.96633212487842E+00 -3.35466736056091E-01 1.37812426841197E+01 1.31017569449210E-17 -3.39831479179186E-01 1.71620517353270E+01 9.65498750714432E-17 -4.34080206206249E-01 8.35493540871538E+00 -2.16900153093116E+00 3.93159896684027E+00 7.81891598490785E+00 1.16401562826064E-16 3.04685559144661E+00 8.35493540871538E+00 2.16900153093116E+00 3.93159896684027E+00 Reduced coordinates (xred) 1.69527966853820E-01 1.69527966853820E-01 -6.51930304726946E-03 3.40819584080022E-01 3.40819584080022E-01 1.41763652002522E-02 6.96849510624732E-01 1.55771252363206E-01 1.33002916499360E-02 8.40698087432626E-01 3.39254609061405E-01 -1.11905679200021E-02 1.55771252363206E-01 6.96849510624732E-01 1.33002916499360E-02 3.39254609061405E-01 8.40698087432626E-01 -1.11905679200021E-02 6.72531622167568E-01 6.72531622167568E-01 -1.13361679128556E-02 8.37516815996807E-01 8.37516815996807E-01 -1.44801362048228E-02 5.91054461397095E-01 2.24395696810105E-01 1.31151081594211E-01 3.81567059767506E-01 3.81567059767506E-01 1.01637631317402E-01 2.24395696810105E-01 5.91054461397095E-01 1.31151081594211E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05823E-03 4.23871E-04 (free atoms) 7.40295363166418E-04 2.49595937908757E-20 2.12921015858908E-05 3.40262492360465E-04 -2.69607855005632E-20 -3.17164991996929E-04 -7.86290387213252E-05 2.12083603690085E-04 -7.00446839163012E-04 5.68348628131631E-04 -2.21862306988204E-04 7.11229573228128E-04 -7.86290387213252E-05 -2.12083603690085E-04 -7.00446839163012E-04 5.68348628131631E-04 2.21862306988204E-04 7.11229573228128E-04 -3.57642876168535E-04 1.34215001033238E-20 5.62187996028813E-04 6.90585697190853E-05 -2.47627471311744E-21 -5.96190675259918E-04 -3.56592857319279E-04 -2.35680610840540E-04 7.94098542396377E-05 -1.05822701325949E-03 -4.06411668536945E-20 1.49490393032637E-04 -3.56592857319279E-04 2.35680610840540E-04 7.94098542396377E-05 Reduced forces (fred) -7.58491476195818E-03 -7.58491476195818E-03 -6.38286803123411E-04 -3.48625984932098E-03 -3.48625984932098E-03 9.50785567069295E-03 2.06021587736327E-03 -4.48981804614148E-04 2.09977381482868E-02 -7.13562931345521E-03 -4.51073810674760E-03 -2.13209789907931E-02 -4.48981804614148E-04 2.06021587736327E-03 2.09977381482868E-02 -4.51073810674760E-03 -7.13562931345521E-03 -2.13209789907931E-02 3.66433570427496E-03 3.66433570427496E-03 -1.68530653158902E-02 -7.07559969930890E-04 -7.07559969930890E-04 1.78723851484818E-02 2.25938845502665E-03 5.04776639711531E-03 -2.38051945199724E-03 1.08423773722468E-02 1.08423773722468E-02 -4.48136811115407E-03 5.04776639711531E-03 2.25938845502665E-03 -2.38051945199724E-03 Scale of Primitive Cell (acell) [bohr] 1.18311724165348E+01 1.18311724165348E+01 2.99776328113318E+01 Real space primitive translations (rprimd) [bohr] 1.02457953127191E+01 -5.91558620826738E+00 0.00000000000000E+00 1.02457953127191E+01 5.91558620826738E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99776328113318E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63388178119331E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18309121278784E+01 1.18309121278784E+01 2.99776328113318E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.00937175797481E-05 0.00000000000000E+00 1.97622841945732E-06 0.00000000000000E+00 -6.01212084761548E-05 0.00000000000000E+00 1.97622841945732E-06 0.00000000000000E+00 -4.42980499117705E-06 Total energy (etotal) [Ha]= -8.68410080106555E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.07922E-05 Relative =-1.24275E-07 --- Iteration: ( 23/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841044862254 -8.684E+01 3.246E-07 1.207E-02 4.562E-03 5.158E-03 ETOT 2 -86.841020839042 2.402E-05 6.824E-08 1.307E-03 4.240E-03 1.670E-03 ETOT 3 -86.841018995893 1.843E-06 1.339E-07 2.897E-04 1.232E-03 1.430E-03 ETOT 4 -86.841018553238 4.427E-07 2.477E-08 4.138E-05 3.138E-04 1.421E-03 ETOT 5 -86.841018542836 1.040E-08 1.420E-08 7.214E-06 8.626E-05 1.385E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.626E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.70836662E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.38558854E-05 sigma(3 1)= 1.86823171E-06 sigma(3 3)= 1.34506969E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89969324 2 1.20000 2.62499722 3 1.90363 0.91253729 4 1.20000 2.59253852 5 1.90363 0.91253729 6 1.20000 2.59253852 7 1.90363 0.91071785 8 1.20000 2.61710212 9 1.41465 4.68001923 10 1.50737 2.82726476 11 1.41465 4.68001923 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810243008813987 Compensation charge over fine fft grid = 1.810182813061437 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04101 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04101 38.79019 0.00000 -0.00005 0.00046 0.00000 0.01212 -0.07427 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01316 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01373 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01322 0.00000 0.00000 -0.01316 0.00000 0.00000 19.65943 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01373 0.00011 0.00000 19.52683 0.01750 0.00356 -0.07427 0.00000 0.00011 -0.01322 0.00000 0.01750 19.61351 Atom # 11 0.64666 -1.86291 0.00266 0.00210 0.00076 -0.01887 -0.01490 -0.00540 -1.86291 5.43633 -0.00718 -0.00568 -0.00207 0.05136 0.04063 0.01479 0.00266 -0.00718 -0.36436 -0.00115 -0.00097 1.26587 0.00608 0.00521 0.00210 -0.00568 -0.00115 -0.36186 0.00026 0.00608 1.25244 -0.00158 0.00076 -0.00207 -0.00097 0.00026 -0.36168 0.00521 -0.00158 1.25173 -0.01887 0.05136 1.26587 0.00608 0.00521 -1.85645 -0.03094 -0.02678 -0.01490 0.04063 0.00608 1.25244 -0.00158 -0.03094 -1.78739 0.00881 -0.00540 0.01479 0.00521 -0.00158 1.25173 -0.02678 0.00881 -1.78507 Augmentation waves occupancies Rhoij: Atom # 1 1.16746 -0.00154 0.00000 0.01646 -0.11368 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27068 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01646 -0.00004 0.00000 0.45492 0.10671 0.00000 -0.00042 -0.00016 -0.11368 0.00007 0.00000 0.10671 0.97352 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03326 -0.00904 0.00399 0.00667 -0.01359 -0.00974 -0.00321 0.03326 0.00241 -0.03759 -0.02738 -0.01010 -0.00186 -0.00117 -0.00046 -0.00904 -0.03759 1.88912 0.01715 -0.00361 0.05857 0.00966 0.00839 0.00399 -0.02738 0.01715 1.89881 0.08674 0.00954 0.03559 0.00086 0.00667 -0.01010 -0.00361 0.08674 1.74728 0.00848 0.00087 0.02899 -0.01359 -0.00186 0.05857 0.00954 0.00848 0.00224 0.00061 0.00044 -0.00974 -0.00117 0.00966 0.03559 0.00087 0.00061 0.00106 0.00011 -0.00321 -0.00046 0.00839 0.00086 0.02899 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47541616171279E+00 -1.10089896805723E-17 -1.94300674656004E-01 6.98514429208164E+00 -1.86716985813916E-16 4.22423722885289E-01 8.73534163510411E+00 -3.20078934734219E+00 3.97677663584606E-01 1.20906321302062E+01 -2.96710680975211E+00 -3.33617733747824E-01 8.73534163510411E+00 3.20078934734219E+00 3.97677663584606E-01 1.20906321302062E+01 2.96710680975211E+00 -3.33617733747824E-01 1.37800817400127E+01 -3.23080289321838E-18 -3.35474574523587E-01 1.71624393733157E+01 8.98181473495013E-17 -4.36217656392545E-01 8.35429303584720E+00 -2.16945242214490E+00 3.93005387221742E+00 7.81538026439500E+00 1.28031571995015E-16 3.04735876019036E+00 8.35429303584720E+00 2.16945242214490E+00 3.93005387221742E+00 Reduced coordinates (xred) 1.69604563011037E-01 1.69604563011037E-01 -6.48161692386279E-03 3.40883592094387E-01 3.40883592094387E-01 1.40915040884023E-02 6.96837988007369E-01 1.55752741756512E-01 1.32660078463220E-02 8.40828554023383E-01 3.39246742605390E-01 -1.11290521918619E-02 1.55752741756512E-01 6.96837988007369E-01 1.32660078463220E-02 3.39246742605390E-01 8.40828554023383E-01 -1.11290521918619E-02 6.72484857358605E-01 6.72484857358605E-01 -1.11909939767703E-02 8.37548050268624E-01 8.37548050268624E-01 -1.45516517076814E-02 5.91069916246385E-01 2.24329537333130E-01 1.31101468046651E-01 3.81400123850070E-01 3.81400123850070E-01 1.01655911118686E-01 2.24329537333130E-01 5.91069916246385E-01 1.31101468046651E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38546E-03 5.63119E-04 (free atoms) 6.15320209496173E-04 3.93242899353216E-20 -6.45950950974869E-04 1.38667180277947E-04 4.72400766725547E-22 4.85997994903673E-04 1.41232397493178E-04 2.53402064530122E-04 -1.34321332134685E-03 3.54913299600379E-04 -1.36107152706650E-04 1.38545916834412E-03 1.41232397493178E-04 -2.53402064530122E-04 -1.34321332134685E-03 3.54913299600379E-04 1.36107152706650E-04 1.38545916834412E-03 5.24700805472167E-05 -2.80579276168428E-21 -2.63989120857031E-04 -2.86748882418291E-04 1.92080422127971E-20 4.42067862509531E-05 -5.99304950085477E-04 -3.02513087210947E-05 3.88330644186418E-04 -3.13390081919207E-04 1.94162312076361E-21 -4.81417691690087E-04 -5.99304950085477E-04 3.02513087210946E-05 3.88330644186418E-04 Reduced forces (fred) -6.30435220240019E-03 -6.30435220240019E-03 1.93637956459645E-02 -1.42073465147797E-03 -1.42073465147797E-03 -1.45688551792679E-02 5.19827573491706E-05 -2.94601666829586E-03 4.02657635602887E-02 -4.44145729792437E-03 -2.83117378899813E-03 -4.15321754247052E-02 -2.94601666829586E-03 5.19827573491706E-05 4.02657635602887E-02 -2.83117378899813E-03 -4.44145729792437E-03 -4.15321754247052E-02 -5.37589799185716E-04 -5.37589799185716E-04 7.91365254795061E-03 2.93792714835379E-03 2.93792714835379E-03 -1.32519531682150E-03 5.96131395288770E-03 6.31921713863728E-03 -1.16410622598249E-02 3.21088341105431E-03 3.21088341105431E-03 1.44315505506570E-02 6.31921713863728E-03 5.96131395288770E-03 -1.16410622598249E-02 Scale of Primitive Cell (acell) [bohr] 1.18309984222274E+01 1.18309984222274E+01 2.99771919473773E+01 Real space primitive translations (rprimd) [bohr] 1.02456446336489E+01 -5.91549921111368E+00 0.00000000000000E+00 1.02456446336489E+01 5.91549921111368E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99771919473773E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63372145926840E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18307381373989E+01 1.18307381373989E+01 2.99771919473773E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.70836661610993E-06 0.00000000000000E+00 1.86823171195768E-06 0.00000000000000E+00 -5.38558853554361E-05 0.00000000000000E+00 1.86823171195768E-06 0.00000000000000E+00 1.34506968538228E-06 Total energy (etotal) [Ha]= -8.68410185428356E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.05322E-05 Relative =-1.21281E-07 --- Iteration: ( 24/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841155943626 -8.684E+01 1.938E+03 5.067E-02 1.240E-02 1.379E-02 ETOT 2 -86.841022162258 1.338E-04 2.199E+01 5.428E-03 9.069E-03 4.716E-03 ETOT 3 -86.841010876077 1.129E-05 1.261E+01 1.206E-03 3.046E-03 2.545E-03 ETOT 4 -86.841007982147 2.894E-06 6.388E-01 2.387E-04 7.843E-04 1.847E-03 ETOT 5 -86.841007793292 1.889E-07 9.012E-01 5.227E-05 2.217E-04 1.791E-03 ETOT 6 -86.841007666314 1.270E-07 3.231E-01 2.238E-05 1.253E-04 1.666E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.253E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.87059900E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.43803565E-05 sigma(3 1)= 1.57899897E-06 sigma(3 3)= 1.00623819E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89976129 2 1.20000 2.62634797 3 1.90363 0.91303847 4 1.20000 2.59063923 5 1.90363 0.91303847 6 1.20000 2.59063923 7 1.90363 0.91155082 8 1.20000 2.61419948 9 1.41465 4.68019658 10 1.50737 2.82374256 11 1.41465 4.68019658 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810172154145556 Compensation charge over fine fft grid = 1.810107412758203 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04107 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00355 0.04107 38.78851 0.00000 -0.00005 0.00045 0.00000 0.01239 -0.07390 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01308 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01365 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01315 0.00000 0.00000 -0.01308 0.00000 0.00000 19.65561 0.00000 0.00000 -0.00062 0.01239 0.00000 -0.01365 0.00011 0.00000 19.52297 0.01731 0.00355 -0.07390 0.00000 0.00011 -0.01315 0.00000 0.01731 19.60996 Atom # 11 0.64673 -1.86314 0.00265 0.00209 0.00077 -0.01886 -0.01485 -0.00548 -1.86314 5.43710 -0.00718 -0.00566 -0.00210 0.05135 0.04049 0.01500 0.00265 -0.00718 -0.36449 -0.00113 -0.00098 1.26654 0.00602 0.00528 0.00209 -0.00566 -0.00113 -0.36199 0.00026 0.00602 1.25309 -0.00157 0.00077 -0.00210 -0.00098 0.00026 -0.36181 0.00528 -0.00157 1.25245 -0.01886 0.05135 1.26654 0.00602 0.00528 -1.86002 -0.03064 -0.02712 -0.01485 0.04049 0.00602 1.25309 -0.00157 -0.03064 -1.79083 0.00877 -0.00548 0.01500 0.00528 -0.00157 1.25245 -0.02712 0.00877 -1.78887 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01680 -0.11304 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27240 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01680 -0.00004 0.00000 0.45519 0.10581 0.00000 -0.00042 -0.00016 -0.11304 0.00007 0.00000 0.10581 0.97664 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00840 0.03325 -0.00869 0.00379 0.00699 -0.01357 -0.00971 -0.00324 0.03325 0.00241 -0.03759 -0.02726 -0.01027 -0.00186 -0.00116 -0.00046 -0.00869 -0.03759 1.88876 0.01712 -0.00407 0.05856 0.00957 0.00848 0.00379 -0.02726 0.01712 1.89916 0.08675 0.00944 0.03553 0.00087 0.00699 -0.01027 -0.00407 0.08675 1.74690 0.00858 0.00088 0.02903 -0.01357 -0.00186 0.05856 0.00944 0.00858 0.00224 0.00060 0.00044 -0.00971 -0.00116 0.00957 0.03553 0.00088 0.00060 0.00105 0.00011 -0.00324 -0.00046 0.00848 0.00087 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47732953016085E+00 -1.06896664564814E-16 -1.93430873190625E-01 6.98519132665043E+00 -3.28345737469794E-17 4.18792760278250E-01 8.73406382841670E+00 -3.19965271440922E+00 3.95471590710681E-01 1.20926155207047E+01 -2.96802014464588E+00 -3.28381792668114E-01 8.73406382841670E+00 3.19965271440922E+00 3.95471590710681E-01 1.20926155207047E+01 2.96802014464588E+00 -3.28381792668114E-01 1.37780808924799E+01 1.22918573718563E-16 -3.32436102631949E-01 1.71629401738534E+01 3.08151566542351E-16 -4.36042033738756E-01 8.35389257375959E+00 -2.17067377297405E+00 3.92600555089460E+00 7.80835896379412E+00 1.75701665427766E-16 3.04836237011367E+00 8.35389257375959E+00 2.17067377297405E+00 3.92600555089460E+00 Reduced coordinates (xred) 1.69707325045272E-01 1.69707325045272E-01 -6.45295842569527E-03 3.40904744486625E-01 3.40904744486625E-01 1.39711527249038E-02 6.96718095793573E-01 1.55795073429538E-01 1.31931459094674E-02 8.41049066757366E-01 3.39285103484364E-01 -1.09549940032289E-02 1.55795073429538E-01 6.96718095793573E-01 1.31931459094674E-02 3.39285103484364E-01 8.41049066757366E-01 -1.09549940032289E-02 6.72424408512119E-01 6.72424408512119E-01 -1.10902479738591E-02 8.37618822591705E-01 8.37618822591705E-01 -1.45465978060227E-02 5.91186307622261E-01 2.24219163795760E-01 1.30973666101403E-01 3.81078555036306E-01 3.81078555036306E-01 1.01695015466387E-01 2.24219163795760E-01 5.91186307622261E-01 1.30973666101403E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66595E-03 8.58335E-04 (free atoms) 3.12933783215003E-04 1.63693176878933E-20 -1.05374272842654E-03 -1.03314217451041E-04 1.14521562266119E-20 1.11537323896095E-03 6.70835939516669E-04 1.45967247911779E-04 -1.52560462949979E-03 -1.47258252478712E-04 7.13833252680749E-05 1.66594898855894E-03 6.70835939516669E-04 -1.45967247911779E-04 -1.52560462949979E-03 -1.47258252478712E-04 -7.13833252680749E-05 1.66594898855894E-03 7.87882096810574E-04 -3.75454979026214E-20 -6.94801237926396E-04 -1.00475617131811E-03 1.82118882862094E-20 2.08624439526035E-04 -1.18265936337433E-03 6.09649077296198E-04 7.76708653846098E-04 1.32541786141631E-03 2.13707114307953E-21 -1.40955973794456E-03 -1.18265936337433E-03 -6.09649077296198E-04 7.76708653846098E-04 Reduced forces (fred) -3.20603098619401E-03 -3.20603098619401E-03 3.15865007383581E-02 1.05846220583621E-03 1.05846220583621E-03 -3.34339081879994E-02 -6.00934508031785E-03 -7.73618783496567E-03 4.57308130876434E-02 1.93091691455790E-03 1.08642762120392E-03 -4.99377101617193E-02 -7.73618783496567E-03 -6.00934508031785E-03 4.57308130876434E-02 1.08642762120392E-03 1.93091691455790E-03 -4.99377101617193E-02 -8.07191345686932E-03 -8.07191345686932E-03 2.08270379692628E-02 1.02938052444223E-02 1.02938052444223E-02 -6.25362893176825E-03 1.57226164554846E-02 8.51025815547099E-03 -2.32822564809843E-02 -1.35790092386291E-02 -1.35790092386291E-02 4.22523055222671E-02 8.51025815547099E-03 1.57226164554846E-02 -2.32822564809843E-02 Scale of Primitive Cell (acell) [bohr] 1.18303439939589E+01 1.18303439939589E+01 2.99755337676430E+01 Real space primitive translations (rprimd) [bohr] 1.02450778987684E+01 -5.91517199697944E+00 0.00000000000000E+00 1.02450778987684E+01 5.91517199697944E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99755337676430E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63311849785602E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18300837235280E+01 1.18300837235280E+01 2.99755337676430E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.87059900265123E-06 0.00000000000000E+00 1.57899897045677E-06 0.00000000000000E+00 -4.43803565470289E-05 0.00000000000000E+00 1.57899897045677E-06 0.00000000000000E+00 1.00623819222775E-05 Total energy (etotal) [Ha]= -8.68410076663144E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.08765E-05 Relative = 1.25246E-07 --- Iteration: ( 25/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841031261181 -8.684E+01 1.523E-07 6.621E-03 3.792E-03 4.263E-03 ETOT 2 -86.841015289562 1.597E-05 2.387E-08 3.327E-04 2.797E-03 1.465E-03 ETOT 3 -86.841014342084 9.475E-07 2.232E-08 4.166E-05 6.424E-04 1.189E-03 ETOT 4 -86.841014236591 1.055E-07 2.619E-08 9.729E-06 1.665E-04 1.228E-03 ETOT 5 -86.841014213542 2.305E-08 2.041E-09 3.714E-06 6.027E-05 1.278E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.027E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.80989111E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.90185716E-05 sigma(3 1)= 1.69584405E-06 sigma(3 3)= -3.44345148E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90028184 2 1.20000 2.62647593 3 1.90363 0.91269113 4 1.20000 2.59178866 5 1.90363 0.91269113 6 1.20000 2.59178866 7 1.90363 0.91203519 8 1.20000 2.61557049 9 1.41465 4.68114301 10 1.50737 2.82456671 11 1.41465 4.68114301 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810239701693901 Compensation charge over fine fft grid = 1.810253272063239 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04082 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00355 0.04082 38.79127 0.00000 -0.00005 0.00045 0.00000 0.01221 -0.07398 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01344 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01402 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01351 0.00000 0.00000 -0.01344 0.00000 0.00000 19.66835 0.00000 0.00000 -0.00062 0.01221 0.00000 -0.01402 0.00011 0.00000 19.53572 0.01737 0.00355 -0.07398 0.00000 0.00011 -0.01351 0.00000 0.01737 19.62260 Atom # 11 0.64664 -1.86284 0.00266 0.00209 0.00076 -0.01886 -0.01487 -0.00545 -1.86284 5.43613 -0.00718 -0.00567 -0.00208 0.05135 0.04054 0.01491 0.00266 -0.00718 -0.36432 -0.00114 -0.00098 1.26567 0.00605 0.00525 0.00209 -0.00567 -0.00114 -0.36183 0.00026 0.00605 1.25223 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36165 0.00525 -0.00157 1.25156 -0.01886 0.05135 1.26567 0.00605 0.00525 -1.85542 -0.03077 -0.02698 -0.01487 0.04054 0.00605 1.25223 -0.00157 -0.03077 -1.78628 0.00879 -0.00545 0.01491 0.00525 -0.00157 1.25156 -0.02698 0.00879 -1.78416 Augmentation waves occupancies Rhoij: Atom # 1 1.16766 -0.00155 0.00000 0.01656 -0.11320 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27183 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45508 0.10604 0.00000 -0.00042 -0.00016 -0.11320 0.00007 0.00000 0.10604 0.97553 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00842 0.03326 -0.00882 0.00380 0.00684 -0.01358 -0.00973 -0.00323 0.03326 0.00241 -0.03759 -0.02730 -0.01020 -0.00186 -0.00116 -0.00046 -0.00882 -0.03759 1.88895 0.01709 -0.00386 0.05857 0.00960 0.00844 0.00380 -0.02730 0.01709 1.89918 0.08671 0.00947 0.03556 0.00086 0.00684 -0.01020 -0.00386 0.08671 1.74714 0.00853 0.00087 0.02902 -0.01358 -0.00186 0.05857 0.00947 0.00853 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00960 0.03556 0.00087 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00844 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47629564160823E+00 -1.10896905607176E-16 -1.93441282354774E-01 6.98467738852307E+00 -9.93620916410824E-17 4.19694658658670E-01 8.73446042781024E+00 -3.19994455380696E+00 3.96296295766409E-01 1.20917327944160E+01 -2.96741470669312E+00 -3.29342659418432E-01 8.73446042781024E+00 3.19994455380696E+00 3.96296295766409E-01 1.20917327944160E+01 2.96741470669312E+00 -3.29342659418432E-01 1.37789249179556E+01 -1.94252134239535E-16 -3.33077091494716E-01 1.71624065929269E+01 -2.34552590303916E-16 -4.35767778491585E-01 8.35359537353948E+00 -2.17022581408824E+00 3.92659197835162E+00 7.81099790291638E+00 5.14373390809171E-16 3.04692098130341E+00 8.35359537353948E+00 2.17022581408824E+00 3.92659197835162E+00 Reduced coordinates (xred) 1.69657127607745E-01 1.69657127607745E-01 -6.45331558523117E-03 3.40880185453782E-01 3.40880185453782E-01 1.40012620304749E-02 6.96763189470366E-01 1.55789999417935E-01 1.32206788060286E-02 8.40956100205541E-01 3.39293720406344E-01 -1.09870658994522E-02 1.55789999417935E-01 6.96763189470366E-01 1.32206788060286E-02 3.39293720406344E-01 8.40956100205541E-01 -1.09870658994522E-02 6.72466632332123E-01 6.72466632332123E-01 -1.11116487621510E-02 8.37594067242551E-01 8.37594067242551E-01 -1.45374708141347E-02 5.91134845080882E-01 2.24242868660631E-01 1.30993430679740E-01 3.81207930676990E-01 3.81207930676990E-01 1.01647085959404E-01 2.24242868660631E-01 5.91134845080882E-01 1.30993430679740E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27781E-03 6.32517E-04 (free atoms) 4.64081119307910E-04 1.17571889203383E-20 -5.70806873821649E-04 9.35576367949265E-05 -1.10227203326084E-20 6.58640614226262E-04 4.63684995947675E-04 1.39390924741384E-04 -1.27780639306070E-03 1.33885169324540E-05 1.71732693260437E-05 1.11699125126614E-03 4.63684995947675E-04 -1.39390924741384E-04 -1.27780639306070E-03 1.33885169324540E-05 -1.71732693260438E-05 1.11699125126614E-03 4.56946269781936E-04 -3.66442906957177E-20 -1.60916746345705E-04 -6.70860170303803E-04 -5.65406036487155E-20 -2.19788250893461E-04 -9.52097014110228E-04 3.66260624298082E-04 8.73195345201941E-04 6.06322146879228E-04 3.76965255194334E-20 -1.13188914998021E-03 -9.52097014110228E-04 -3.66260624298081E-04 8.73195345201941E-04 Reduced forces (fred) -4.75453992163755E-03 -4.75453992163755E-03 1.71102144611798E-02 -9.58503805927108E-04 -9.58503805927108E-04 -1.97430736718418E-02 -3.92596158394988E-03 -5.57500164241591E-03 3.83028698984563E-02 -3.55835024962694E-05 -2.38748874316665E-04 -3.34823575835158E-02 -5.57500164241591E-03 -3.92596158394988E-03 3.83028698984563E-02 -2.38748874316665E-04 -3.55835024962693E-05 -3.34823575835158E-02 -4.68144294463338E-03 -4.68144294463338E-03 4.82355796092002E-03 6.87300415561557E-03 6.87300415561558E-03 6.58826002507065E-03 1.19207843697909E-02 7.58780184293777E-03 -2.61744563846605E-02 -6.21180809296747E-03 -6.21180809296747E-03 3.39289293641113E-02 7.58780184293777E-03 1.19207843697909E-02 -2.61744563846605E-02 Scale of Primitive Cell (acell) [bohr] 1.18303258373925E+01 1.18303258373925E+01 2.99754877628295E+01 Real space primitive translations (rprimd) [bohr] 1.02450621751819E+01 -5.91516291869624E+00 0.00000000000000E+00 1.02450621751819E+01 5.91516291869624E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99754877628295E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63310177014564E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18300655673611E+01 1.18300655673611E+01 2.99754877628295E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.80989110573769E-06 0.00000000000000E+00 1.69584404835712E-06 0.00000000000000E+00 -5.90185716363244E-05 0.00000000000000E+00 1.69584404835712E-06 0.00000000000000E+00 -3.44345147910797E-06 Total energy (etotal) [Ha]= -8.68410142135419E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.54723E-06 Relative =-7.53933E-08 --- Iteration: ( 26/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841585514777 -8.684E+01 6.198E-06 2.342E-01 2.607E-02 2.495E-02 ETOT 2 -86.840993429505 5.921E-04 1.112E-06 1.263E-02 1.951E-02 5.436E-03 ETOT 3 -86.840956361155 3.707E-05 9.763E-07 2.276E-03 4.645E-03 2.766E-03 ETOT 4 -86.840951654405 4.707E-06 8.071E-07 3.687E-04 1.271E-03 3.069E-03 ETOT 5 -86.840950840319 8.141E-07 7.792E-08 1.263E-04 3.462E-04 3.035E-03 ETOT 6 -86.840950312613 5.277E-07 1.351E-07 5.220E-05 2.190E-04 3.053E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.190E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.19518926E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.20391710E-05 sigma(3 1)= 2.44490311E-06 sigma(3 3)= -1.51686062E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89675304 2 1.20000 2.62973839 3 1.90363 0.91297224 4 1.20000 2.59484184 5 1.90363 0.91297224 6 1.20000 2.59484184 7 1.90363 0.91062930 8 1.20000 2.61743699 9 1.41465 4.67909497 10 1.50737 2.82985885 11 1.41465 4.67909497 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810532834755560 Compensation charge over fine fft grid = 1.810533824675348 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00059 0.00358 0.04083 38.79356 0.00000 -0.00004 0.00047 0.00000 0.01163 -0.07480 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01341 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01398 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01347 0.00000 0.00000 -0.01341 0.00000 0.00000 19.66963 0.00000 0.00000 -0.00059 0.01163 0.00000 -0.01398 0.00011 0.00000 19.53698 0.01770 0.00358 -0.07480 0.00000 0.00011 -0.01347 0.00000 0.01770 19.62318 Atom # 11 0.64654 -1.86254 0.00266 0.00211 0.00074 -0.01886 -0.01500 -0.00528 -1.86254 5.43512 -0.00718 -0.00572 -0.00202 0.05134 0.04091 0.01445 0.00266 -0.00718 -0.36416 -0.00116 -0.00095 1.26479 0.00618 0.00511 0.00211 -0.00572 -0.00116 -0.36168 0.00027 0.00618 1.25142 -0.00159 0.00074 -0.00202 -0.00095 0.00027 -0.36147 0.00511 -0.00159 1.25059 -0.01886 0.05134 1.26479 0.00618 0.00511 -1.85074 -0.03143 -0.02621 -0.01500 0.04091 0.00618 1.25142 -0.00159 -0.03143 -1.78197 0.00889 -0.00528 0.01445 0.00511 -0.00159 1.25059 -0.02621 0.00889 -1.77899 Augmentation waves occupancies Rhoij: Atom # 1 1.16690 -0.00154 0.00000 0.01583 -0.11471 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26880 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01583 -0.00004 0.00000 0.45462 0.10760 0.00000 -0.00041 -0.00016 -0.11471 0.00007 0.00000 0.10760 0.96878 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03330 -0.00953 0.00420 0.00615 -0.01361 -0.00980 -0.00316 0.03330 0.00241 -0.03756 -0.02759 -0.00983 -0.00186 -0.00118 -0.00045 -0.00953 -0.03756 1.88976 0.01701 -0.00283 0.05860 0.00980 0.00824 0.00420 -0.02759 0.01701 1.89876 0.08668 0.00968 0.03571 0.00083 0.00615 -0.00983 -0.00283 0.08668 1.74811 0.00832 0.00083 0.02894 -0.01361 -0.00186 0.05860 0.00968 0.00832 0.00224 0.00061 0.00043 -0.00980 -0.00118 0.00980 0.03571 0.00083 0.00061 0.00106 0.00011 -0.00316 -0.00045 0.00824 0.00083 0.02894 0.00043 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47105793026978E+00 2.96103295130436E-17 -1.94069451361372E-01 6.98387183032735E+00 -1.35334810193122E-16 4.25881890694531E-01 8.73677951028408E+00 -3.20208110088362E+00 4.01790215417363E-01 1.20866860875431E+01 -2.96467841866850E+00 -3.39375608486790E-01 8.73677951028408E+00 3.20208110088362E+00 4.01790215417364E-01 1.20866860875431E+01 2.96467841866850E+00 -3.39375608486790E-01 1.37830471115595E+01 2.18054218806532E-16 -3.38052945286807E-01 1.71605375746591E+01 2.65322870399077E-16 -4.35916038593606E-01 8.35371471327141E+00 -2.16748504527710E+00 3.93349200476710E+00 7.82569619378865E+00 3.35247567558245E-16 3.04231913400287E+00 8.35371471327141E+00 2.16748504527710E+00 3.93349200476710E+00 Reduced coordinates (xred) 1.69392543876041E-01 1.69392543876041E-01 -6.47392914244782E-03 3.40822838226565E-01 3.40822838226565E-01 1.42069200694246E-02 6.97020090157472E-01 1.55714341973466E-01 1.34032500555551E-02 8.40434039392846E-01 3.39260765205792E-01 -1.13211720165449E-02 1.55714341973466E-01 6.97020090157472E-01 1.34032500555551E-02 3.39260765205792E-01 8.40434039392846E-01 -1.13211720165449E-02 6.72632223227956E-01 6.72632223227956E-01 -1.12770495244374E-02 8.37458542164396E-01 8.37458542164396E-01 -1.45416474675173E-02 5.90877733144690E-01 2.24468489547581E-01 1.31216677032952E-01 3.81905059638080E-01 3.81905059638080E-01 1.01488195922051E-01 2.24468489547581E-01 5.90877733144690E-01 1.31216677032952E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.05282E-03 8.82877E-04 (free atoms) 1.00993555220226E-03 -2.37999722970739E-20 -3.31498565590265E-05 6.48290730870364E-04 -3.94643537781584E-20 -5.20738104050248E-04 -6.00682391046223E-04 2.15090943420600E-04 -1.22431405838528E-03 1.14665448539499E-03 -5.33903666964361E-04 7.95702202399583E-04 -6.00682391046223E-04 -2.15090943420600E-04 -1.22431405838528E-03 1.14665448539499E-03 5.33903666964361E-04 7.95702202399583E-04 -1.27872283152644E-03 4.54494105648295E-21 3.51655800314243E-04 9.71720300212857E-04 3.49537994601271E-20 -1.95425528608775E-04 3.04823622159949E-04 -1.03555905792768E-03 4.96138911910862E-05 -3.05281518477647E-03 -2.16061968058864E-19 1.15565361849303E-03 3.04823622159949E-04 1.03555905792768E-03 4.96138911910862E-05 Reduced forces (fred) -1.03473999720387E-02 -1.03473999720387E-02 9.93735694902269E-04 -6.64213025856283E-03 -6.64213025856283E-03 1.56102045500272E-02 7.42671933969642E-03 4.88198876105787E-03 3.67013528225005E-02 -1.49064623210564E-02 -8.58987378522620E-03 -2.38528236050997E-02 4.88198876105787E-03 7.42671933969642E-03 3.67013528225005E-02 -8.58987378522620E-03 -1.49064623210564E-02 -2.38528236050997E-02 1.31012880597475E-02 1.31012880597475E-02 -1.05416118609579E-02 -9.95586162436465E-03 -9.95586162436465E-03 5.85828548391728E-03 -9.24892683127621E-03 3.00272244222045E-03 -1.48727927530518E-03 3.12779361898028E-02 3.12779361898028E-02 -3.46431137520801E-02 3.00272244222045E-03 -9.24892683127621E-03 -1.48727927530518E-03 Scale of Primitive Cell (acell) [bohr] 1.18309517740245E+01 1.18309517740245E+01 2.99770737509174E+01 Real space primitive translations (rprimd) [bohr] 1.02456042363052E+01 -5.91547588701226E+00 0.00000000000000E+00 1.02456042363052E+01 5.91547588701226E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99770737509174E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63367847745877E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18306914902223E+01 1.18306914902223E+01 2.99770737509174E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.19518926284179E-05 0.00000000000000E+00 2.44490311483581E-06 0.00000000000000E+00 -7.20391710077203E-05 0.00000000000000E+00 2.44490311483581E-06 0.00000000000000E+00 -1.51686061729726E-05 Total energy (etotal) [Ha]= -8.68409503126128E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.39009E-05 Relative = 7.35838E-07 --- Iteration: ( 27/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841501615832 -8.684E+01 2.625E-05 1.797E-01 2.378E-02 2.457E-02 ETOT 2 -86.841060957986 4.407E-04 7.131E-07 2.004E-02 1.676E-02 7.817E-03 ETOT 3 -86.841020867825 4.009E-05 2.114E-06 4.218E-03 5.657E-03 4.311E-03 ETOT 4 -86.841010654090 1.021E-05 1.507E-06 1.000E-03 1.598E-03 2.801E-03 ETOT 5 -86.841009660719 9.934E-07 1.602E-07 1.761E-04 4.841E-04 2.381E-03 ETOT 6 -86.841008310438 1.350E-06 8.968E-08 6.306E-05 2.861E-04 2.104E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.861E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.80934543E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.23884144E-05 sigma(3 1)= 1.84463737E-06 sigma(3 3)= 1.19931606E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90035828 2 1.20000 2.62666253 3 1.90363 0.91305239 4 1.20000 2.59295554 5 1.90363 0.91305239 6 1.20000 2.59295554 7 1.90363 0.91148011 8 1.20000 2.61685529 9 1.41465 4.68181666 10 1.50737 2.82478736 11 1.41465 4.68181666 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810382826831591 Compensation charge over fine fft grid = 1.810269925914952 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04117 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00356 0.04117 38.78821 0.00000 -0.00005 0.00045 0.00000 0.01238 -0.07419 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01292 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01350 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01299 0.00000 0.00000 -0.01292 0.00000 0.00000 19.65107 0.00000 0.00000 -0.00062 0.01238 0.00000 -0.01350 0.00011 0.00000 19.51842 0.01740 0.00356 -0.07419 0.00000 0.00011 -0.01299 0.00000 0.01740 19.60518 Atom # 11 0.64674 -1.86317 0.00265 0.00209 0.00076 -0.01886 -0.01490 -0.00542 -1.86317 5.43719 -0.00718 -0.00568 -0.00207 0.05134 0.04061 0.01485 0.00265 -0.00718 -0.36451 -0.00114 -0.00098 1.26666 0.00606 0.00523 0.00209 -0.00568 -0.00114 -0.36201 0.00026 0.00606 1.25323 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36183 0.00523 -0.00157 1.25254 -0.01886 0.05134 1.26666 0.00606 0.00523 -1.86065 -0.03085 -0.02688 -0.01490 0.04061 0.00606 1.25323 -0.00157 -0.03085 -1.79156 0.00880 -0.00542 0.01485 0.00523 -0.00157 1.25254 -0.02688 0.00880 -1.78933 Augmentation waves occupancies Rhoij: Atom # 1 1.16771 -0.00155 0.00000 0.01677 -0.11361 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27171 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01677 -0.00004 0.00000 0.45510 0.10622 0.00000 -0.00042 -0.00016 -0.11361 0.00007 0.00000 0.10622 0.97454 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03327 -0.00890 0.00388 0.00679 -0.01358 -0.00974 -0.00322 0.03327 0.00241 -0.03758 -0.02735 -0.01015 -0.00186 -0.00117 -0.00046 -0.00890 -0.03758 1.88908 0.01708 -0.00374 0.05857 0.00963 0.00842 0.00388 -0.02735 0.01708 1.89913 0.08673 0.00950 0.03558 0.00086 0.00679 -0.01015 -0.00374 0.08673 1.74732 0.00851 0.00087 0.02901 -0.01358 -0.00186 0.05857 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47555538937864E+00 -6.69971270212566E-17 -1.93505168592982E-01 6.98479878990843E+00 -7.62120889792088E-17 4.20495106074240E-01 8.73471923403619E+00 -3.20025323437033E+00 3.97213033240481E-01 1.20909739330177E+01 -2.96707758534547E+00 -3.31209570547260E-01 8.73471923403619E+00 3.20025323437033E+00 3.97213033240482E-01 1.20909739330177E+01 2.96707758534547E+00 -3.31209570547260E-01 1.37793020268909E+01 -1.14821609046673E-16 -3.33880404668387E-01 1.71622492070909E+01 1.62171623981749E-17 -4.35947326447185E-01 8.35382264850805E+00 -2.16982633074730E+00 3.92784123350866E+00 7.81277822755118E+00 4.94637547070830E-16 3.04665061661662E+00 8.35382264850805E+00 2.16982633074730E+00 3.92784123350866E+00 Reduced coordinates (xred) 1.69619682716952E-01 1.69619682716952E-01 -6.45539672177864E-03 3.40883462311279E-01 3.40883462311279E-01 1.40278564599233E-02 6.96796499779674E-01 1.55775327805991E-01 1.32511587740677E-02 8.40884036296343E-01 3.39282545726709E-01 -1.10492613271211E-02 1.55775327805991E-01 6.96796499779674E-01 1.32511587740678E-02 3.39282545726709E-01 8.40884036296343E-01 -1.10492613271211E-02 6.72479812868166E-01 6.72479812868166E-01 -1.11383612408615E-02 8.37579879783315E-01 8.37579879783315E-01 -1.45433476659981E-02 5.91107577489778E-01 2.24285986050551E-01 1.31034088685207E-01 3.81291855726132E-01 3.81291855726132E-01 1.01637276905404E-01 2.24285986050551E-01 5.91107577489778E-01 1.31034088685207E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.10365E-03 8.69852E-04 (free atoms) 4.21073743730294E-04 -5.93024746798141E-21 -1.37796888376443E-03 5.12389809589261E-05 -8.16305404048142E-22 1.10693077925618E-03 3.18865429119165E-04 1.65455907381121E-04 -2.03092157029275E-03 2.57051870974097E-04 -1.54478572109273E-04 2.10365322233085E-03 3.18865429119165E-04 -1.65455907381121E-04 -2.03092157029275E-03 2.57051870974097E-04 1.54478572109273E-04 2.10365322233085E-03 2.16663554967152E-04 7.19769421180858E-21 -1.04413247032751E-03 -4.79712217541383E-04 -1.56331803612123E-20 6.85787087558460E-04 -7.32855424096794E-04 1.43610566090556E-04 5.86589123874582E-04 1.04612185892075E-04 8.09909062088619E-22 -6.89258064548059E-04 -7.32855424096794E-04 -1.43610566090556E-04 5.86589123874582E-04 Reduced forces (fred) -4.31396019585115E-03 -4.31396019585115E-03 4.13056102763041E-02 -5.24950623552450E-04 -5.24950623552450E-04 -3.31810477794635E-02 -2.28811527298344E-03 -4.24552777427412E-03 6.08783375826889E-02 -3.54730587744979E-03 -1.71975983805871E-03 -6.30585212640724E-02 -4.24552777427412E-03 -2.28811527298344E-03 6.08783375826889E-02 -1.71975983805871E-03 -3.54730587744979E-03 -6.30585212640724E-02 -2.21974883482305E-03 -2.21974883482305E-03 3.12986232159041E-02 4.91471967262472E-03 4.91471967262472E-03 -2.05569621382350E-02 8.35769420343141E-03 6.65872121520458E-03 -1.75834316932401E-02 -1.07176667426800E-03 -1.07176667426800E-03 2.06610071747374E-02 6.65872121520458E-03 8.35769420343141E-03 -1.75834316932401E-02 Scale of Primitive Cell (acell) [bohr] 1.18304177365022E+01 1.18304177365022E+01 2.99757206153034E+01 Real space primitive translations (rprimd) [bohr] 1.02451417598109E+01 -5.91520886825110E+00 0.00000000000000E+00 1.02451417598109E+01 5.91520886825110E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99757206153034E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63318643765599E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18301574644490E+01 1.18301574644490E+01 2.99757206153034E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.80934542719929E-06 0.00000000000000E+00 1.84463736621451E-06 0.00000000000000E+00 -4.23884143675067E-05 0.00000000000000E+00 1.84463736621451E-06 0.00000000000000E+00 1.19931605528228E-05 Total energy (etotal) [Ha]= -8.68410083104380E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.79978E-05 Relative =-6.67862E-07 --- Iteration: ( 28/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841294897123 -8.684E+01 4.812E-06 1.106E-01 1.842E-02 2.052E-02 ETOT 2 -86.841012123480 2.828E-04 4.150E-07 1.177E-02 1.426E-02 6.256E-03 ETOT 3 -86.840988534293 2.359E-05 1.253E-06 2.489E-03 4.314E-03 3.434E-03 ETOT 4 -86.840982819556 5.715E-06 7.477E-07 6.107E-04 1.251E-03 2.436E-03 ETOT 5 -86.840982317765 5.018E-07 6.134E-08 1.071E-04 3.480E-04 2.544E-03 ETOT 6 -86.840981733787 5.840E-07 5.735E-08 3.775E-05 1.985E-04 2.536E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.985E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.30292107E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.41164899E-05 sigma(3 1)= 1.36941003E-06 sigma(3 3)= 1.03124535E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90142011 2 1.20000 2.62611634 3 1.90363 0.91314281 4 1.20000 2.59060071 5 1.90363 0.91314281 6 1.20000 2.59060071 7 1.90363 0.91170090 8 1.20000 2.61014368 9 1.41465 4.67750252 10 1.50737 2.82344070 11 1.41465 4.67750252 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810176073869554 Compensation charge over fine fft grid = 1.810089953749481 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04098 0.00000 -0.00003 0.00012 0.00000 -0.00064 0.00354 0.04098 38.78851 0.00000 -0.00005 0.00044 0.00000 0.01263 -0.07368 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01322 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01380 0.00011 0.00012 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00011 -0.01329 0.00000 0.00000 -0.01322 0.00000 0.00000 19.65959 0.00000 0.00000 -0.00064 0.01263 0.00000 -0.01380 0.00011 0.00000 19.52692 0.01720 0.00354 -0.07368 0.00000 0.00011 -0.01329 0.00000 0.01720 19.61404 Atom # 11 0.64673 -1.86315 0.00265 0.00208 0.00078 -0.01885 -0.01481 -0.00554 -1.86315 5.43714 -0.00718 -0.00564 -0.00212 0.05133 0.04036 0.01516 0.00265 -0.00718 -0.36449 -0.00113 -0.00099 1.26657 0.00598 0.00533 0.00208 -0.00564 -0.00113 -0.36199 0.00026 0.00598 1.25311 -0.00156 0.00078 -0.00212 -0.00099 0.00026 -0.36182 0.00533 -0.00156 1.25252 -0.01885 0.05133 1.26657 0.00598 0.00533 -1.86019 -0.03042 -0.02739 -0.01481 0.04036 0.00598 1.25311 -0.00156 -0.03042 -1.79092 0.00874 -0.00554 0.01516 0.00533 -0.00156 1.25252 -0.02739 0.00874 -1.78922 Augmentation waves occupancies Rhoij: Atom # 1 1.16816 -0.00155 0.00000 0.01701 -0.11271 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27383 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01701 -0.00004 0.00000 0.45544 0.10530 0.00000 -0.00042 -0.00016 -0.11271 0.00007 0.00000 0.10530 0.97847 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00834 0.03324 -0.00843 0.00363 0.00723 -0.01355 -0.00969 -0.00327 0.03324 0.00240 -0.03759 -0.02716 -0.01039 -0.00186 -0.00116 -0.00047 -0.00843 -0.03759 1.88850 0.01708 -0.00444 0.05854 0.00950 0.00855 0.00363 -0.02716 0.01708 1.89928 0.08680 0.00937 0.03548 0.00088 0.00723 -0.01039 -0.00444 0.08680 1.74668 0.00865 0.00090 0.02906 -0.01355 -0.00186 0.05854 0.00937 0.00865 0.00223 0.00060 0.00045 -0.00969 -0.00116 0.00950 0.03548 0.00090 0.00060 0.00105 0.00011 -0.00327 -0.00047 0.00855 0.00088 0.02906 0.00045 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47807183552886E+00 -2.01375868021686E-17 -1.93668036809322E-01 6.98460672680436E+00 5.07619751200873E-17 4.17056617295917E-01 8.73302380072021E+00 -3.19853681616713E+00 3.93876762736244E-01 1.20938331629059E+01 -2.96848543238124E+00 -3.24757574719002E-01 8.73302380072021E+00 3.19853681616713E+00 3.93876762736244E-01 1.20938331629059E+01 2.96848543238124E+00 -3.24757574719001E-01 1.37765739806578E+01 -5.37367419353012E-17 -3.33105784868777E-01 1.71632766515316E+01 2.01501577180124E-16 -4.34229321209057E-01 8.35428353753749E+00 -2.17151301362952E+00 3.92350010690558E+00 7.80340908024872E+00 2.55722869755756E-16 3.04967413504303E+00 8.35428353753749E+00 2.17151301362952E+00 3.92350010690558E+00 Reduced coordinates (xred) 1.69751167069233E-01 1.69751167069233E-01 -6.46116016349332E-03 3.40891505253908E-01 3.40891505253908E-01 1.39138581977093E-02 6.96604261183978E-01 1.55845631927692E-01 1.31405310377713E-02 8.41185555963778E-01 3.39320420234212E-01 -1.08345741462389E-02 1.55845631927692E-01 6.96604261183978E-01 1.31405310377713E-02 3.39320420234212E-01 8.41185555963778E-01 -1.08345741462389E-02 6.72381026620370E-01 6.72381026620370E-01 -1.11130874401455E-02 8.37672819913620E-01 8.37672819913620E-01 -1.44867745769480E-02 5.91302852210286E-01 2.24177360727081E-01 1.30895954798980E-01 3.80854065450736E-01 3.80854065450736E-01 1.01743340602849E-01 2.24177360727081E-01 5.91302852210286E-01 1.30895954798980E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.53626E-03 1.15450E-03 (free atoms) 2.22490149554088E-04 -2.84195317673614E-20 -1.21122059828416E-03 -2.91111000066117E-04 -3.72102553764394E-20 1.47959487144832E-03 1.03212217951260E-03 1.17915120596607E-04 -1.64855225159952E-03 -5.33466651001599E-04 2.25246461474740E-04 1.70337401130976E-03 1.03212217951260E-03 -1.17915120596607E-04 -1.64855225159952E-03 -5.33466651001599E-04 -2.25246461474740E-04 1.70337401130976E-03 1.33885054556843E-03 6.91061237620529E-20 -7.42757299664633E-04 -1.58108977589500E-03 -1.03896118137722E-19 1.35667495808373E-04 -1.61135529350354E-03 1.07723839726811E-03 1.17942035045710E-03 2.53625961082368E-03 9.54300678835551E-20 -2.12976868964257E-03 -1.61135529350354E-03 -1.07723839726811E-03 1.17942035045710E-03 Reduced forces (fred) -2.27932666445547E-03 -2.27932666445547E-03 3.63053553041593E-02 2.98232108745872E-03 2.98232108745872E-03 -4.43496565284970E-02 -9.87624086763793E-03 -1.12711547312585E-02 4.94140169978774E-02 6.79747402601329E-03 4.13285043700396E-03 -5.10572547924617E-02 -1.12711547312585E-02 -9.87624086763793E-03 4.94140169978774E-02 4.13285043700396E-03 6.79747402601329E-03 -5.10572547924617E-02 -1.37160128407977E-02 -1.37160128407977E-02 2.22635477858312E-02 1.61976613001436E-02 1.61976613001436E-02 -4.06652317961405E-03 2.28794845440889E-02 1.01359554091412E-02 -3.53521686610678E-02 -2.59830116997000E-02 -2.59830116997000E-02 6.38380895294247E-02 1.01359554091412E-02 2.28794845440889E-02 -3.53521686610678E-02 Scale of Primitive Cell (acell) [bohr] 1.18298133145508E+01 1.18298133145508E+01 2.99741891407645E+01 Real space primitive translations (rprimd) [bohr] 1.02446183304010E+01 -5.91490665727542E+00 0.00000000000000E+00 1.02446183304010E+01 5.91490665727542E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99741891407645E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63262960217642E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18295530557950E+01 1.18295530557950E+01 2.99741891407645E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.30292106544005E-06 0.00000000000000E+00 1.36941003412272E-06 0.00000000000000E+00 -4.41164898839027E-05 0.00000000000000E+00 1.36941003412272E-06 0.00000000000000E+00 1.03124535297650E-05 Total energy (etotal) [Ha]= -8.68409817337865E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.65767E-05 Relative = 3.06038E-07 --- Iteration: ( 29/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841120483033 -8.684E+01 8.936E-07 3.591E-02 1.293E-02 1.123E-02 ETOT 2 -86.841014387777 1.061E-04 1.607E-07 1.824E-03 8.871E-03 2.769E-03 ETOT 3 -86.841006042749 8.345E-06 2.201E-07 3.118E-04 2.298E-03 1.616E-03 ETOT 4 -86.841004852252 1.190E-06 2.169E-07 6.085E-05 5.970E-04 1.407E-03 ETOT 5 -86.841004439846 4.124E-07 2.144E-08 2.475E-05 1.495E-04 1.416E-03 ETOT 6 -86.841004183223 2.566E-07 3.518E-08 1.108E-05 1.404E-04 1.424E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.404E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.43507763E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.47712194E-05 sigma(3 1)= 1.62479459E-06 sigma(3 3)= -8.67636556E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90111740 2 1.20000 2.62480427 3 1.90363 0.91294198 4 1.20000 2.59051211 5 1.90363 0.91294198 6 1.20000 2.59051211 7 1.90363 0.91167156 8 1.20000 2.61303673 9 1.41465 4.68092514 10 1.50737 2.82403017 11 1.41465 4.68092514 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810147922470136 Compensation charge over fine fft grid = 1.810154453578202 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04069 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04069 38.79221 0.00000 -0.00004 0.00045 0.00000 0.01216 -0.07391 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01364 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01422 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00011 -0.01371 0.00000 0.00000 -0.01364 0.00000 0.00000 19.67478 0.00000 0.00000 -0.00061 0.01216 0.00000 -0.01422 0.00011 0.00000 19.54213 0.01734 0.00355 -0.07391 0.00000 0.00011 -0.01371 0.00000 0.01734 19.62903 Atom # 11 0.64660 -1.86273 0.00265 0.00209 0.00077 -0.01886 -0.01485 -0.00548 -1.86273 5.43574 -0.00718 -0.00566 -0.00210 0.05135 0.04049 0.01500 0.00265 -0.00718 -0.36426 -0.00114 -0.00098 1.26530 0.00603 0.00528 0.00209 -0.00566 -0.00114 -0.36176 0.00026 0.00603 1.25186 -0.00157 0.00077 -0.00210 -0.00098 0.00026 -0.36158 0.00528 -0.00157 1.25121 -0.01886 0.05135 1.26530 0.00603 0.00528 -1.85345 -0.03068 -0.02712 -0.01485 0.04049 0.00603 1.25186 -0.00157 -0.03068 -1.78432 0.00877 -0.00548 0.01500 0.00528 -0.00157 1.25121 -0.02712 0.00877 -1.78230 Augmentation waves occupancies Rhoij: Atom # 1 1.16774 -0.00155 0.00000 0.01646 -0.11313 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27236 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01646 -0.00004 0.00000 0.45518 0.10593 0.00000 -0.00042 -0.00016 -0.11313 0.00007 0.00000 0.10593 0.97596 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00838 0.03325 -0.00873 0.00376 0.00695 -0.01357 -0.00972 -0.00324 0.03325 0.00240 -0.03758 -0.02726 -0.01026 -0.00186 -0.00116 -0.00046 -0.00873 -0.03758 1.88881 0.01706 -0.00404 0.05855 0.00958 0.00848 0.00376 -0.02726 0.01706 1.89909 0.08674 0.00945 0.03554 0.00087 0.00695 -0.01026 -0.00404 0.08674 1.74697 0.00857 0.00088 0.02903 -0.01357 -0.00186 0.05855 0.00945 0.00857 0.00224 0.00060 0.00044 -0.00972 -0.00116 0.00958 0.03554 0.00088 0.00060 0.00105 0.00011 -0.00324 -0.00046 0.00848 0.00087 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47625096041045E+00 -8.15107839259561E-17 -1.93769304854137E-01 6.98444974278326E+00 -1.66586529623947E-16 4.19264245026143E-01 8.73393701895283E+00 -3.19942132790496E+00 3.95948901773816E-01 1.20919484111955E+01 -2.96751666248077E+00 -3.28646656228850E-01 8.73393701895283E+00 3.19942132790496E+00 3.95948901773816E-01 1.20919484111955E+01 2.96751666248077E+00 -3.28646656228849E-01 1.37781129574864E+01 -1.69213728058849E-16 -3.34457945022100E-01 1.71625670379680E+01 2.33693856019602E-16 -4.34645773938741E-01 8.35421797255614E+00 -2.17047719936788E+00 3.92612388685331E+00 7.80897594680058E+00 1.36389971545408E-16 3.04795133702116E+00 8.35421797255614E+00 2.17047719936788E+00 3.92612388685331E+00 Reduced coordinates (xred) 1.69658599957887E-01 1.69658599957887E-01 -6.46439779673841E-03 3.40876414945864E-01 3.40876414945864E-01 1.39872043399155E-02 6.96708418553443E-01 1.55812037323503E-01 1.32093739520529E-02 8.40993349024207E-01 3.39302930830220E-01 -1.09640828924399E-02 1.55812037323503E-01 6.96708418553443E-01 1.32093739520529E-02 3.39302930830220E-01 8.40993349024207E-01 -1.09640828924399E-02 6.72441483957979E-01 6.72441483957979E-01 -1.11579550978420E-02 8.37619932653316E-01 8.37619932653316E-01 -1.45003522901954E-02 5.91199208920612E-01 2.24256833297661E-01 1.30980635054668E-01 3.81117457090201E-01 3.81117457090201E-01 1.01683648617294E-01 2.24256833297661E-01 5.91199208920612E-01 1.30980635054668E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42442E-03 6.86156E-04 (free atoms) 5.11016130522669E-04 -1.63253561423660E-20 -3.18687581687698E-04 -3.91638644798680E-05 -1.84734862982346E-20 6.23668058193330E-04 6.34501434035233E-04 1.44567159108793E-04 -9.95640723015637E-04 -1.68933378713300E-04 7.82083212157905E-05 7.87314803974482E-04 6.34501434035233E-04 -1.44567159108794E-04 -9.95640723015637E-04 -1.68933378713300E-04 -7.82083212157905E-05 7.87314803974482E-04 7.38582167020448E-04 -6.53376085960598E-20 2.07951414160324E-04 -9.74055747339708E-04 1.78298686844167E-20 -5.87360042413945E-04 -1.18668202505480E-03 5.60523985522895E-04 9.57747900411555E-04 1.20584925374219E-03 5.15767567962169E-20 -1.42441581099281E-03 -1.18668202505480E-03 -5.60523985522895E-04 9.57747900411555E-04 Reduced forces (fred) -5.23527930489704E-03 -5.23527930489704E-03 9.55261002044585E-03 4.01227587476615E-04 4.01227587476615E-04 -1.86943517239649E-02 -5.64524679095735E-03 -7.35548656411153E-03 2.98441737110532E-02 2.19330070432468E-03 1.26809070255515E-03 -2.35996371300787E-02 -7.35548656411153E-03 -5.64524679095735E-03 2.98441737110532E-02 1.26809070255515E-03 2.19330070432468E-03 -2.35996371300787E-02 -7.56665729908233E-03 -7.56665729908233E-03 -6.23331085621175E-03 9.97904682704998E-03 9.97904682704998E-03 1.76060246748847E-02 1.54728886643859E-02 8.84185005397277E-03 -2.87083423272453E-02 -1.23537345807168E-02 -1.23537345807168E-02 4.26966393773877E-02 8.84185005397277E-03 1.54728886643859E-02 -2.87083423272453E-02 Scale of Primitive Cell (acell) [bohr] 1.18300711150251E+01 1.18300711150251E+01 2.99748423514257E+01 Real space primitive translations (rprimd) [bohr] 1.02448415856118E+01 -5.91503555751256E+00 0.00000000000000E+00 1.02448415856118E+01 5.91503555751256E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99748423514257E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63286709891911E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18298108505976E+01 1.18298108505976E+01 2.99748423514257E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.43507762831346E-05 0.00000000000000E+00 1.62479458628328E-06 0.00000000000000E+00 -6.47712193820854E-05 0.00000000000000E+00 1.62479458628328E-06 0.00000000000000E+00 -8.67636555969433E-06 Total energy (etotal) [Ha]= -8.68410041832227E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.24494E-05 Relative =-2.58512E-07 --- Iteration: ( 30/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.857134948172 -8.686E+01 1.418E-04 5.758E+00 1.520E-01 1.512E-01 ETOT 2 -86.840877017255 1.626E-02 2.020E-05 2.845E-01 1.124E-01 3.880E-02 ETOT 3 -86.839702773746 1.174E-03 3.386E-05 4.876E-02 2.775E-02 1.440E-02 ETOT 4 -86.839570305341 1.325E-04 3.279E-05 8.734E-03 7.207E-03 1.584E-02 ETOT 5 -86.839539309534 3.100E-05 4.394E-06 3.396E-03 1.490E-03 1.566E-02 ETOT 6 -86.839518676195 2.063E-05 7.515E-06 1.514E-03 1.519E-03 1.576E-02 ETOT 7 -86.839519266933 -5.907E-07 1.511E-06 7.068E-04 1.431E-03 1.598E-02 ETOT 8 -86.839529423371 -1.016E-05 1.121E-06 4.229E-04 8.967E-04 1.611E-02 ETOT 9 -86.839547783653 -1.836E-05 7.867E-07 2.114E-04 9.907E-04 1.619E-02 ETOT 10 -86.839562322575 -1.454E-05 5.271E-07 1.252E-04 4.390E-04 1.622E-02 ETOT 11 -86.839576253234 -1.393E-05 1.599E-07 7.609E-05 2.890E-04 1.621E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.890E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.69760753E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.65176367E-05 sigma(3 1)= 5.11421528E-06 sigma(3 3)= -2.79903263E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88844334 2 1.20000 2.61532528 3 1.90363 0.91004160 4 1.20000 2.59049161 5 1.90363 0.91004160 6 1.20000 2.59049161 7 1.90363 0.90844180 8 1.20000 2.61151734 9 1.41465 4.67238496 10 1.50737 2.84253916 11 1.41465 4.67238496 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810665273082084 Compensation charge over fine fft grid = 1.810658877603414 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04147 0.00000 -0.00002 0.00011 0.00000 -0.00048 0.00371 0.04147 38.79588 0.00000 -0.00005 0.00053 0.00000 0.00973 -0.07783 0.00000 0.00000 0.07290 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.07301 -0.00002 0.00000 -0.01296 0.00012 0.00011 0.00053 0.00000 -0.00002 0.07292 0.00000 0.00012 -0.01247 0.00000 0.00000 -0.01243 0.00000 0.00000 19.64472 0.00000 0.00000 -0.00048 0.00973 0.00000 -0.01296 0.00012 0.00000 19.51221 0.01882 0.00371 -0.07783 0.00000 0.00012 -0.01247 0.00000 0.01882 19.59614 Atom # 11 0.64644 -1.86220 0.00265 0.00218 0.00065 -0.01881 -0.01548 -0.00466 -1.86220 5.43401 -0.00716 -0.00590 -0.00178 0.05115 0.04222 0.01272 0.00265 -0.00716 -0.36399 -0.00124 -0.00085 1.26386 0.00661 0.00455 0.00218 -0.00590 -0.00124 -0.36156 0.00029 0.00661 1.25077 -0.00169 0.00065 -0.00178 -0.00085 0.00029 -0.36124 0.00455 -0.00169 1.24938 -0.01881 0.05115 1.26386 0.00661 0.00455 -1.84572 -0.03365 -0.02335 -0.01548 0.04222 0.00661 1.25077 -0.00169 -0.03365 -1.77848 0.00938 -0.00466 0.01272 0.00455 -0.00169 1.24938 -0.02335 0.00938 -1.77259 Augmentation waves occupancies Rhoij: Atom # 1 1.16442 -0.00149 0.00000 0.01391 -0.11986 0.00000 -0.00004 0.00023 -0.00149 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.25638 0.00000 0.00000 -0.00173 0.00000 0.00000 0.01391 -0.00002 0.00000 0.45266 0.11259 0.00000 -0.00041 -0.00017 -0.11986 0.00007 0.00000 0.11259 0.94570 0.00000 -0.00016 -0.00141 0.00000 0.00000 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00017 -0.00141 0.00000 0.00000 0.00000 Atom # 11 2.00906 0.03336 -0.01188 0.00567 0.00383 -0.01368 -0.01004 -0.00287 0.03336 0.00242 -0.03737 -0.02862 -0.00850 -0.00186 -0.00122 -0.00040 -0.01188 -0.03737 1.89201 0.01684 0.00066 0.05861 0.01046 0.00751 0.00567 -0.02862 0.01684 1.89700 0.08674 0.01039 0.03621 0.00070 0.00383 -0.00850 0.00066 0.08674 1.75053 0.00754 0.00067 0.02867 -0.01368 -0.00186 0.05861 0.01039 0.00754 0.00224 0.00065 0.00039 -0.01004 -0.00122 0.01046 0.03621 0.00067 0.00065 0.00109 0.00010 -0.00287 -0.00040 0.00751 0.00070 0.02867 0.00039 0.00010 0.00066 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.45547281076744E+00 8.68577096152865E-18 -1.93461605096153E-01 6.98486606058769E+00 -1.75017714288628E-16 4.45759162677217E-01 8.74564538607132E+00 -3.21151150444967E+00 4.22409765359740E-01 1.20691819423187E+01 -2.95656011936119E+00 -3.79484638619200E-01 8.74564538607132E+00 3.21151150444967E+00 4.22409765359743E-01 1.20691819423187E+01 2.95656011936119E+00 -3.79484638619200E-01 1.37971457619463E+01 -1.24443577914856E-16 -3.45728957058352E-01 1.71546128003544E+01 1.61017543292560E-16 -4.44611319158962E-01 8.35301521761243E+00 -2.15781233752235E+00 3.95959370627905E+00 7.87786146923468E+00 1.67674751131407E-16 3.02762122818013E+00 8.35301521761243E+00 2.15781233752235E+00 3.95959370627905E+00 Reduced coordinates (xred) 1.68589541493126E-01 1.68589541493126E-01 -6.45202841637852E-03 3.40785597524017E-01 3.40785597524017E-01 1.48662613598448E-02 6.98074179228820E-01 1.55310828521700E-01 1.40875488348309E-02 8.38682561721668E-01 3.39007416629355E-01 -1.26559772453728E-02 1.55310828521700E-01 6.98074179228820E-01 1.40875488348310E-02 3.39007416629355E-01 8.38682561721668E-01 -1.26559772453728E-02 6.73150855267113E-01 6.73150855267113E-01 -1.15302106285985E-02 8.36958779560341E-01 8.36958779560341E-01 -1.48279802807973E-02 5.89877574401207E-01 2.25195258025234E-01 1.32054167014321E-01 3.84354074182303E-01 3.84354074182303E-01 1.00972480759374E-01 2.25195258025234E-01 5.89877574401207E-01 1.32054167014321E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.62085E-02 4.83456E-03 (free atoms) 2.45143269891611E-03 -8.36253261116939E-20 -4.58201454888687E-04 2.40805990227488E-03 -2.67620057661470E-19 -3.05377622061990E-03 -4.70994554995682E-03 3.75147503966191E-04 -2.96590310464713E-03 5.58143633474512E-03 -2.63279418727286E-03 2.61591100466465E-03 -4.70994554995682E-03 -3.75147503966192E-04 -2.96590310464713E-03 5.58143633474512E-03 2.63279418727286E-03 2.61591100466465E-03 -7.35712669937450E-03 -4.01591788298011E-20 -5.81423506171085E-04 7.00205131470409E-03 1.81692389694608E-19 2.23438823308688E-03 4.98053614982067E-03 -5.94143957269186E-03 -3.31578523353526E-03 -1.62084710857385E-02 5.43982346721468E-19 9.19056761562829E-03 4.98053614982067E-03 5.94143957269186E-03 -3.31578523353526E-03 Reduced forces (fred) -2.51227299259137E-02 -2.51227299259137E-02 1.37389954289621E-02 -2.46782375861358E-02 -2.46782375861358E-02 9.15663123469622E-02 5.04881165054546E-02 4.60486475424769E-02 8.89314705632935E-02 -7.27777285892339E-02 -4.16214288491744E-02 -7.84370912667451E-02 4.60486475424769E-02 5.04881165054546E-02 8.89314705632935E-02 -4.16214288491744E-02 -7.27777285892339E-02 -7.84370912667451E-02 7.53971778139520E-02 7.53971778139520E-02 1.74337615220281E-02 -7.17583004356913E-02 -7.17583004356913E-02 -6.69972768383396E-02 -8.61967312204158E-02 -1.58861565810874E-02 9.94225524186256E-02 1.66107371325769E-01 1.66107371325769E-01 -2.75575655889961E-01 -1.58861565810874E-02 -8.61967312204158E-02 9.94225524186256E-02 Scale of Primitive Cell (acell) [bohr] 1.18339290973337E+01 1.18339290973337E+01 2.99846176444372E+01 Real space primitive translations (rprimd) [bohr] 1.02481825982910E+01 -5.91696454866687E+00 0.00000000000000E+00 1.02481825982910E+01 5.91696454866687E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99846176444372E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63642247269246E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18336687480297E+01 1.18336687480297E+01 2.99846176444372E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.69760753173660E-05 0.00000000000000E+00 5.11421527625291E-06 0.00000000000000E+00 -8.65176366515161E-05 0.00000000000000E+00 5.11421527625291E-06 0.00000000000000E+00 -2.79903262991535E-05 Total energy (etotal) [Ha]= -8.68395762532338E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.42793E-03 Relative = 1.64432E-05 --- Iteration: ( 31/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.856254336290 -8.686E+01 4.690E+02 5.037E+00 1.430E-01 1.456E-01 ETOT 2 -86.842527466777 1.373E-02 2.208E+01 5.035E-01 1.039E-01 4.171E-02 ETOT 3 -86.841332576855 1.195E-03 1.105E+01 1.098E-01 2.913E-02 1.932E-02 ETOT 4 -86.841021852392 3.107E-04 5.574E+00 2.658E-02 9.361E-03 9.963E-03 ETOT 5 -86.840984471115 3.738E-05 1.883E+00 5.388E-03 2.669E-03 8.302E-03 ETOT 6 -86.840918155798 6.632E-05 7.418E-01 2.112E-03 1.857E-03 6.445E-03 ETOT 7 -86.840894243372 2.391E-05 1.398E-01 1.255E-03 1.497E-03 4.948E-03 ETOT 8 -86.840891455023 2.788E-06 4.163E-02 5.939E-04 1.036E-03 3.912E-03 ETOT 9 -86.840901887213 -1.043E-05 2.667E-02 3.096E-04 8.956E-04 3.024E-03 ETOT 10 -86.840922186155 -2.030E-05 4.306E-03 1.608E-04 6.569E-04 2.401E-03 ETOT 11 -86.840948705773 -2.652E-05 2.548E-04 7.903E-05 4.334E-04 1.984E-03 ETOT 12 -86.840966637480 -1.793E-05 1.569E-05 4.613E-05 2.075E-04 1.777E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.075E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.72709395E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.30647897E-05 sigma(3 1)= 1.88453453E-06 sigma(3 3)= 2.13222380E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89943038 2 1.20000 2.62507400 3 1.90363 0.91286623 4 1.20000 2.59305778 5 1.90363 0.91286623 6 1.20000 2.59305778 7 1.90363 0.91121135 8 1.20000 2.61692860 9 1.41465 4.67970945 10 1.50737 2.82666450 11 1.41465 4.67970945 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810361038507112 Compensation charge over fine fft grid = 1.810313351806248 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04139 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04139 38.78662 0.00000 -0.00005 0.00046 0.00000 0.01216 -0.07428 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01318 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01267 0.00000 0.00000 -0.01261 0.00000 0.00000 19.64080 0.00000 0.00000 -0.00061 0.01216 0.00000 -0.01318 0.00011 0.00000 19.50813 0.01746 0.00356 -0.07428 0.00000 0.00011 -0.01267 0.00000 0.01746 19.59481 Atom # 11 0.64680 -1.86336 0.00265 0.00210 0.00076 -0.01886 -0.01491 -0.00542 -1.86336 5.43783 -0.00718 -0.00568 -0.00207 0.05134 0.04064 0.01484 0.00265 -0.00718 -0.36462 -0.00114 -0.00097 1.26724 0.00607 0.00523 0.00210 -0.00568 -0.00114 -0.36212 0.00026 0.00607 1.25382 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36194 0.00523 -0.00157 1.25312 -0.01886 0.05134 1.26724 0.00607 0.00523 -1.86372 -0.03090 -0.02684 -0.01491 0.04064 0.00607 1.25382 -0.00157 -0.03090 -1.79466 0.00880 -0.00542 0.01484 0.00523 -0.00157 1.25312 -0.02684 0.00880 -1.79238 Augmentation waves occupancies Rhoij: Atom # 1 1.16762 -0.00155 0.00000 0.01656 -0.11373 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27142 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45501 0.10648 0.00000 -0.00042 -0.00016 -0.11373 0.00007 0.00000 0.10648 0.97377 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03327 -0.00897 0.00396 0.00673 -0.01358 -0.00974 -0.00322 0.03327 0.00241 -0.03758 -0.02738 -0.01013 -0.00186 -0.00117 -0.00046 -0.00897 -0.03758 1.88916 0.01708 -0.00367 0.05858 0.00964 0.00841 0.00396 -0.02738 0.01708 1.89912 0.08676 0.00952 0.03560 0.00086 0.00673 -0.01013 -0.00367 0.08676 1.74739 0.00850 0.00087 0.02901 -0.01358 -0.00186 0.05858 0.00952 0.00850 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00964 0.03560 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00841 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47468563935785E+00 2.89966702742203E-17 -1.93700335813822E-01 6.98455713244513E+00 -3.76215099928247E-17 4.21232172643137E-01 8.73476694676093E+00 -3.20037124858283E+00 3.98099055117650E-01 1.20901855813533E+01 -2.96673294158226E+00 -3.32818509412609E-01 8.73476694676093E+00 3.20037124858284E+00 3.98099055117650E-01 1.20901855813533E+01 2.96673294158226E+00 -3.32818509412608E-01 1.37794598256992E+01 -1.31328531995454E-16 -3.35297106710209E-01 1.71620157546298E+01 -1.26422083528182E-16 -4.35514766021544E-01 8.35425281181704E+00 -2.16951262031818E+00 3.92875543491160E+00 7.81410412250230E+00 1.95073230467023E-16 3.04666326986772E+00 8.35425281181704E+00 2.16951262031818E+00 3.92875543491160E+00 Reduced coordinates (xred) 1.69577995772417E-01 1.69577995772417E-01 -6.46193652583651E-03 3.40873196257511E-01 3.40873196257511E-01 1.40525082252641E-02 6.96811926753267E-01 1.55768378983175E-01 1.32807762792850E-02 8.40820198216555E-01 3.39274723856092E-01 -1.11029858229824E-02 1.55768378983175E-01 6.96811926753267E-01 1.32807762792850E-02 3.39274723856092E-01 8.40820198216555E-01 -1.11029858229824E-02 6.72490527949008E-01 6.72490527949008E-01 -1.11856730229963E-02 8.37572240239437E-01 8.37572240239437E-01 -1.45289824215934E-02 5.91104702919912E-01 2.24334502260000E-01 1.31065174147841E-01 3.81358273347516E-01 3.81358273347516E-01 1.01638154537871E-01 2.24334502260000E-01 5.91104702919912E-01 1.31065174147841E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77657E-03 7.42349E-04 (free atoms) 6.16210645451010E-04 -2.28413195880251E-20 -1.08605456160914E-03 1.08271324990781E-04 1.02493730226902E-20 9.78340137878399E-04 2.47281893333348E-04 1.45486062509432E-04 -1.76921920973402E-03 2.74769281536954E-04 -1.34284846721329E-04 1.77656849581987E-03 2.47281893333348E-04 -1.45486062509432E-04 -1.76921920973402E-03 2.74769281536954E-04 1.34284846721329E-04 1.77656849581987E-03 1.72777548845244E-04 1.73234627861050E-20 -7.15611433265581E-04 -4.19029653888407E-04 -1.03586844192817E-20 4.91676478345097E-04 -7.12776021076563E-04 9.19223149580141E-05 4.46759279002859E-04 -9.67801729861056E-05 8.36253531734660E-21 -5.76567751526194E-04 -7.12776021076563E-04 -9.19223149580141E-05 4.46759279002859E-04 Reduced forces (fred) -6.31313712258277E-03 -6.31313712258277E-03 3.25551222075169E-02 -1.10925010166003E-03 -1.10925010166003E-03 -2.93263192062468E-02 -1.67285010735864E-03 -3.39400328788807E-03 5.30333830553034E-02 -3.60935698051236E-03 -2.02071826801481E-03 -5.32536822144068E-02 -3.39400328788807E-03 -1.67285010735864E-03 5.30333830553034E-02 -2.02071826801481E-03 -3.60935698051236E-03 -5.32536822144068E-02 -1.77012254756719E-03 -1.77012254756719E-03 2.14508722550180E-02 4.29299896545885E-03 4.29299896545885E-03 -1.47382906945026E-02 7.84619590678374E-03 6.75872139532422E-03 -1.33918713105268E-02 9.91522148017061E-04 9.91522148017061E-04 1.72829563774749E-02 6.75872139532422E-03 7.84619590678374E-03 -1.33918713105268E-02 Scale of Primitive Cell (acell) [bohr] 1.18303647156431E+01 1.18303647156431E+01 2.99755862719105E+01 Real space primitive translations (rprimd) [bohr] 1.02450958437469E+01 -5.91518235782156E+00 0.00000000000000E+00 1.02450958437469E+01 5.91518235782156E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99755862719105E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63313758888149E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18301044447564E+01 1.18301044447564E+01 2.99755862719105E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.72709394838935E-05 0.00000000000000E+00 1.88453453333779E-06 0.00000000000000E+00 -3.30647897353415E-05 0.00000000000000E+00 1.88453453333779E-06 0.00000000000000E+00 2.13222379561696E-05 Total energy (etotal) [Ha]= -8.68409666374798E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.39038E-03 Relative =-1.60108E-05 --- Iteration: ( 32/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841112235633 -8.684E+01 4.355E-05 4.368E-02 1.072E-02 1.250E-02 ETOT 2 -86.841008219205 1.040E-04 7.747E-07 5.751E-03 8.362E-03 4.137E-03 ETOT 3 -86.840998504962 9.714E-06 6.983E-07 1.045E-03 2.865E-03 2.353E-03 ETOT 4 -86.840996634636 1.870E-06 1.950E-07 2.765E-04 8.099E-04 1.761E-03 ETOT 5 -86.840996520590 1.140E-07 2.851E-08 5.593E-05 1.984E-04 1.627E-03 ETOT 6 -86.840996596865 -7.628E-08 1.181E-08 1.574E-05 1.416E-04 1.564E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.416E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.36678832E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.68185215E-05 sigma(3 1)= 1.57557401E-06 sigma(3 3)= 7.88487440E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89975715 2 1.20000 2.62631467 3 1.90363 0.91339065 4 1.20000 2.59049149 5 1.90363 0.91339065 6 1.20000 2.59049149 7 1.90363 0.91258540 8 1.20000 2.61404215 9 1.41465 4.67930668 10 1.50737 2.82326574 11 1.41465 4.67930668 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810211697314246 Compensation charge over fine fft grid = 1.810149535403077 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04102 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04102 38.78881 0.00000 -0.00005 0.00045 0.00000 0.01234 -0.07385 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01315 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01373 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01322 0.00000 0.00000 -0.01315 0.00000 0.00000 19.65808 0.00000 0.00000 -0.00062 0.01234 0.00000 -0.01373 0.00011 0.00000 19.52543 0.01727 0.00354 -0.07385 0.00000 0.00011 -0.01322 0.00000 0.01727 19.61244 Atom # 11 0.64672 -1.86310 0.00265 0.00209 0.00077 -0.01885 -0.01486 -0.00548 -1.86310 5.43695 -0.00718 -0.00566 -0.00210 0.05132 0.04050 0.01501 0.00265 -0.00718 -0.36446 -0.00113 -0.00098 1.26640 0.00602 0.00528 0.00209 -0.00566 -0.00113 -0.36196 0.00026 0.00602 1.25296 -0.00157 0.00077 -0.00210 -0.00098 0.00026 -0.36179 0.00528 -0.00157 1.25232 -0.01885 0.05132 1.26640 0.00602 0.00528 -1.85928 -0.03064 -0.02713 -0.01486 0.04050 0.00602 1.25296 -0.00157 -0.03064 -1.79013 0.00876 -0.00548 0.01501 0.00528 -0.00157 1.25232 -0.02713 0.00876 -1.78818 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01676 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45521 0.10557 0.00000 -0.00042 -0.00016 -0.11298 0.00007 0.00000 0.10557 0.97696 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00838 0.03324 -0.00862 0.00378 0.00703 -0.01356 -0.00972 -0.00324 0.03324 0.00240 -0.03758 -0.02726 -0.01027 -0.00186 -0.00116 -0.00046 -0.00862 -0.03758 1.88860 0.01702 -0.00413 0.05854 0.00957 0.00848 0.00378 -0.02726 0.01702 1.89924 0.08669 0.00943 0.03553 0.00087 0.00703 -0.01027 -0.00413 0.08669 1.74686 0.00858 0.00089 0.02903 -0.01356 -0.00186 0.05854 0.00943 0.00858 0.00223 0.00060 0.00044 -0.00972 -0.00116 0.00957 0.03553 0.00089 0.00060 0.00105 0.00011 -0.00324 -0.00046 0.00848 0.00087 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47712664107756E+00 -7.03020126138865E-17 -1.92734891653130E-01 6.98492819206737E+00 -1.37185935949084E-16 4.17825905979041E-01 8.73366806097097E+00 -3.19950186464278E+00 3.95280911315064E-01 1.20922646660338E+01 -2.96774126781395E+00 -3.27340905261713E-01 8.73366806097097E+00 3.19950186464278E+00 3.95280911315065E-01 1.20922646660338E+01 2.96774126781395E+00 -3.27340905261713E-01 1.37775641101674E+01 3.66032359664667E-17 -3.30984715375996E-01 1.71623266952581E+01 -4.36351903804868E-16 -4.36101295400183E-01 8.35324821513587E+00 -2.17075261419478E+00 3.92497365090897E+00 7.80727439141998E+00 1.41128853478353E-16 3.04707172078783E+00 8.35324821513587E+00 2.17075261419478E+00 3.92497365090897E+00 Reduced coordinates (xred) 1.69706041343651E-01 1.69706041343651E-01 -6.43006663989672E-03 3.40909214677919E-01 3.40909214677919E-01 1.39396058299381E-02 6.96721410892707E-01 1.55796421231777E-01 1.31874544325337E-02 8.41051081262120E-01 3.39308784328715E-01 -1.09208240227983E-02 1.55796421231777E-01 6.96721410892707E-01 1.31874544325337E-02 3.39308784328715E-01 8.41051081262120E-01 -1.09208240227983E-02 6.72433335292697E-01 6.72433335292697E-01 -1.10423896700820E-02 8.37631419371058E-01 8.37631419371058E-01 -1.45493136562693E-02 5.91191546846408E-01 2.24192437276941E-01 1.30945891108314E-01 3.81044974030899E-01 3.81044974030899E-01 1.01657121101209E-01 2.24192437276941E-01 5.91191546846408E-01 1.30945891108314E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56428E-03 8.53266E-04 (free atoms) 3.11676683768478E-04 -2.65110072514756E-20 -1.01877346857561E-03 -1.37879406753346E-04 -6.28850902490742E-21 1.02943318732768E-03 6.93395249197247E-04 1.37522764182780E-04 -1.47304807462831E-03 -1.58532541471686E-04 3.52762962912966E-05 1.56428126247590E-03 6.93395249197247E-04 -1.37522764182780E-04 -1.47304807462831E-03 -1.58532541471686E-04 -3.52762962912966E-05 1.56428126247590E-03 8.32629703655469E-04 2.61358035095528E-20 -6.32021301033815E-04 -1.06172965600181E-03 5.12408450762975E-20 6.04561705792219E-05 -1.25378985504003E-03 7.17081578136432E-04 8.15725987533565E-04 1.49315696996014E-03 1.39747180099267E-20 -1.25301293905978E-03 -1.25378985504003E-03 -7.17081578136432E-04 8.15725987533565E-04 Reduced forces (fred) -3.19298974848966E-03 -3.19298974848966E-03 3.05367277014967E-02 1.41251352834047E-03 1.41251352834047E-03 -3.08562422343611E-02 -6.29009809645997E-03 -7.91695708372711E-03 4.41531599846528E-02 1.83275052063215E-03 1.41544099373289E-03 -4.68877846098273E-02 -7.91695708372711E-03 -6.29009809645997E-03 4.41531599846528E-02 1.41544099373289E-03 1.83275052063215E-03 -4.68877846098273E-02 -8.52992298273668E-03 -8.52992298273668E-03 1.89442137693271E-02 1.08769506473557E-02 1.08769506473557E-02 -1.81211395447320E-03 1.70859678934272E-02 8.60307695586246E-03 -2.44505801620198E-02 -1.52967326279374E-02 -1.52967326279374E-02 3.75578242923990E-02 8.60307695586246E-03 1.70859678934272E-02 -2.44505801620198E-02 Scale of Primitive Cell (acell) [bohr] 1.18297432205835E+01 1.18297432205835E+01 2.99740115378067E+01 Real space primitive translations (rprimd) [bohr] 1.02445576290253E+01 -5.91487161029173E+00 0.00000000000000E+00 1.02445576290253E+01 5.91487161029173E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99740115378067E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63256503042739E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18294829633697E+01 1.18294829633697E+01 2.99740115378067E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.36678831588450E-06 0.00000000000000E+00 1.57557401478112E-06 0.00000000000000E+00 -4.68185215343186E-05 0.00000000000000E+00 1.57557401478112E-06 0.00000000000000E+00 7.88487440499084E-06 Total energy (etotal) [Ha]= -8.68409965968655E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.99594E-05 Relative =-3.44991E-07 --- Iteration: ( 33/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841016633074 -8.684E+01 1.110E-07 4.237E-03 5.142E-03 3.577E-03 ETOT 2 -86.841002601479 1.403E-05 1.480E-08 2.204E-04 3.453E-03 1.414E-03 ETOT 3 -86.841001347392 1.254E-06 3.453E-08 3.633E-05 9.119E-04 1.313E-03 ETOT 4 -86.841001156956 1.904E-07 3.540E-08 8.795E-06 2.346E-04 1.254E-03 ETOT 5 -86.841001085864 7.109E-08 3.653E-09 3.900E-06 5.764E-05 1.256E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.764E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08589220E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.11872375E-05 sigma(3 1)= 1.66012191E-06 sigma(3 3)= -5.30282368E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89953962 2 1.20000 2.62606001 3 1.90363 0.91304315 4 1.20000 2.59164305 5 1.90363 0.91304315 6 1.20000 2.59164305 7 1.90363 0.91206980 8 1.20000 2.61408828 9 1.41465 4.68075234 10 1.50737 2.82456022 11 1.41465 4.68075234 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810184612390926 Compensation charge over fine fft grid = 1.810192883017598 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04076 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04076 38.79155 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07393 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01353 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01410 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01359 0.00000 0.00000 -0.01353 0.00000 0.00000 19.67095 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01410 0.00011 0.00000 19.53830 0.01732 0.00355 -0.07393 0.00000 0.00011 -0.01359 0.00000 0.01732 19.62523 Atom # 11 0.64663 -1.86282 0.00265 0.00209 0.00077 -0.01886 -0.01486 -0.00546 -1.86282 5.43605 -0.00718 -0.00566 -0.00209 0.05134 0.04052 0.01495 0.00265 -0.00718 -0.36431 -0.00114 -0.00098 1.26558 0.00604 0.00527 0.00209 -0.00566 -0.00114 -0.36181 0.00026 0.00604 1.25215 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36163 0.00527 -0.00157 1.25149 -0.01886 0.05134 1.26558 0.00604 0.00527 -1.85496 -0.03072 -0.02705 -0.01486 0.04052 0.00604 1.25215 -0.00157 -0.03072 -1.78584 0.00877 -0.00546 0.01495 0.00527 -0.00157 1.25149 -0.02705 0.00877 -1.78378 Augmentation waves occupancies Rhoij: Atom # 1 1.16775 -0.00155 0.00000 0.01649 -0.11313 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27217 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01649 -0.00004 0.00000 0.45510 0.10582 0.00000 -0.00042 -0.00016 -0.11313 0.00007 0.00000 0.10582 0.97603 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00839 0.03326 -0.00876 0.00378 0.00692 -0.01357 -0.00972 -0.00323 0.03326 0.00241 -0.03758 -0.02729 -0.01023 -0.00186 -0.00116 -0.00046 -0.00876 -0.03758 1.88884 0.01705 -0.00398 0.05856 0.00959 0.00846 0.00378 -0.02729 0.01705 1.89922 0.08667 0.00946 0.03555 0.00086 0.00692 -0.01023 -0.00398 0.08667 1.74700 0.00855 0.00088 0.02902 -0.01357 -0.00186 0.05856 0.00946 0.00855 0.00224 0.00060 0.00044 -0.00972 -0.00116 0.00959 0.03555 0.00088 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00846 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47644430222604E+00 3.13196755455664E-17 -1.92812955795904E-01 6.98487525808921E+00 -6.18931406939433E-18 4.18565519859771E-01 8.73395931064074E+00 -3.19978710987286E+00 3.96141503205106E-01 1.20916032683807E+01 -2.96744781442188E+00 -3.28881430151272E-01 8.73395931064074E+00 3.19978710987286E+00 3.96141503205106E-01 1.20916032683807E+01 2.96744781442188E+00 -3.28881430151271E-01 1.37780528614276E+01 9.02538810557587E-17 -3.31683202453799E-01 1.71620933923267E+01 5.96838682538470E-17 -4.36269552464729E-01 8.35329808241526E+00 -2.17033132185661E+00 3.92592600518443E+00 7.80922155748997E+00 1.76567857843396E-16 3.04681270726255E+00 8.35329808241526E+00 2.17033132185661E+00 3.92592600518443E+00 Reduced coordinates (xred) 1.69671434719774E-01 1.69671434719774E-01 -6.43262159205920E-03 3.40904010922822E-01 3.40904010922822E-01 1.39641736709409E-02 6.96754382931388E-01 1.55785326145296E-01 1.32160641203245E-02 8.40987530464920E-01 3.39298702393622E-01 -1.09721350418887E-02 1.55785326145296E-01 6.96754382931388E-01 1.32160641203245E-02 3.39298702393622E-01 8.40987530464920E-01 -1.09721350418887E-02 6.72452020918729E-01 6.72452020918729E-01 -1.10656077078456E-02 8.37613594673808E-01 8.37613594673808E-01 -1.45548152174650E-02 5.91153824020147E-01 2.24228760638435E-01 1.30976657069185E-01 3.81137078725951E-01 3.81137078725951E-01 1.01647698552183E-01 2.24228760638435E-01 5.91153824020147E-01 1.30976657069185E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25639E-03 6.87473E-04 (free atoms) 4.56391749111039E-04 -2.47154141765199E-20 -5.71710229205044E-04 -2.07614129862342E-05 -8.51399108631799E-21 7.63508857081079E-04 5.66440781231406E-04 1.29582036429041E-04 -1.23166850207991E-03 -8.25618162842441E-05 2.92375189376906E-05 1.07010488790543E-03 5.66440781231406E-04 -1.29582036429041E-04 -1.23166850207991E-03 -8.25618162842441E-05 -2.92375189376906E-05 1.07010488790543E-03 6.49502799094837E-04 -4.61038890761034E-20 -1.56363783492067E-04 -8.52235812238502E-04 -5.49996187439167E-20 -3.05181615735285E-04 -1.10181291058083E-03 4.87307361450179E-04 9.24631585686257E-04 1.00297056828620E-03 5.14647009089582E-21 -1.25638917167223E-03 -1.10181291058083E-03 -4.87307361450179E-04 9.24631585686257E-04 Reduced forces (fred) -4.67556751199894E-03 -4.67556751199894E-03 1.71365807197265E-02 2.12693126575371E-04 2.12693126575372E-04 -2.28855991920751E-02 -5.03651282935372E-03 -6.56944682857385E-03 3.69183296495945E-02 1.01875328582736E-03 6.72878285962154E-04 -3.20755827924645E-02 -6.56944682857385E-03 -5.03651282935372E-03 3.69183296495945E-02 6.72878285962154E-04 1.01875328582736E-03 -3.20755827924645E-02 -6.65391999814912E-03 -6.65391999814912E-03 4.68688587429950E-03 8.73084599803951E-03 8.73084599803951E-03 9.14758758033103E-03 1.41700552488564E-02 8.40528998491271E-03 -2.77151308384906E-02 -1.02750687620979E-02 -1.02750687620979E-02 3.76593129804393E-02 8.40528998491271E-03 1.41700552488564E-02 -2.77151308384906E-02 Scale of Primitive Cell (acell) [bohr] 1.18298341457194E+01 1.18298341457194E+01 2.99742419224416E+01 Real space primitive translations (rprimd) [bohr] 1.02446363701930E+01 -5.91491707285969E+00 0.00000000000000E+00 1.02446363701930E+01 5.91491707285969E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99742419224416E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63264879234892E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18295738865053E+01 1.18295738865053E+01 2.99742419224416E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.08589219929030E-05 0.00000000000000E+00 1.66012191044307E-06 0.00000000000000E+00 -6.11872375359156E-05 0.00000000000000E+00 1.66012191044307E-06 0.00000000000000E+00 -5.30282367679350E-06 Total energy (etotal) [Ha]= -8.68410010858643E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.48900E-06 Relative =-5.16922E-08 --- Iteration: ( 34/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841009143757 -8.684E+01 4.398E-07 3.097E-03 4.219E-03 5.289E-03 ETOT 2 -86.840999204265 9.939E-06 1.944E-08 3.319E-04 2.842E-03 2.447E-03 ETOT 3 -86.840998238349 9.659E-07 5.294E-08 7.034E-05 7.230E-04 1.804E-03 ETOT 4 -86.840997962466 2.759E-07 2.976E-08 1.533E-05 2.531E-04 1.603E-03 ETOT 5 -86.840997935362 2.710E-08 2.728E-09 4.919E-06 5.796E-05 1.545E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.796E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.72539298E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.30635595E-05 sigma(3 1)= 1.57752967E-06 sigma(3 3)= 2.13637812E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89969720 2 1.20000 2.62467435 3 1.90363 0.91334542 4 1.20000 2.58993409 5 1.90363 0.91334542 6 1.20000 2.58993409 7 1.90363 0.91260644 8 1.20000 2.61400204 9 1.41465 4.68181446 10 1.50737 2.82310216 11 1.41465 4.68181446 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810299410810279 Compensation charge over fine fft grid = 1.810249106406321 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04088 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04088 38.79006 0.00000 -0.00005 0.00045 0.00000 0.01231 -0.07386 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01335 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01393 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00011 -0.01342 0.00000 0.00000 -0.01335 0.00000 0.00000 19.66476 0.00000 0.00000 -0.00062 0.01231 0.00000 -0.01393 0.00011 0.00000 19.53211 0.01726 0.00354 -0.07386 0.00000 0.00011 -0.01342 0.00000 0.01726 19.61911 Atom # 11 0.64668 -1.86298 0.00265 0.00209 0.00077 -0.01886 -0.01485 -0.00548 -1.86298 5.43658 -0.00718 -0.00566 -0.00209 0.05135 0.04049 0.01499 0.00265 -0.00718 -0.36440 -0.00114 -0.00098 1.26609 0.00603 0.00528 0.00209 -0.00566 -0.00114 -0.36190 0.00026 0.00603 1.25264 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36173 0.00528 -0.00157 1.25200 -0.01886 0.05135 1.26609 0.00603 0.00528 -1.85764 -0.03066 -0.02711 -0.01485 0.04049 0.00603 1.25264 -0.00157 -0.03066 -1.78845 0.00877 -0.00548 0.01499 0.00528 -0.00157 1.25200 -0.02711 0.00877 -1.78647 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01676 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45517 0.10553 0.00000 -0.00042 -0.00016 -0.11296 0.00007 0.00000 0.10553 0.97695 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00841 0.03326 -0.00871 0.00371 0.00698 -0.01357 -0.00972 -0.00324 0.03326 0.00241 -0.03759 -0.02726 -0.01026 -0.00186 -0.00116 -0.00046 -0.00871 -0.03759 1.88890 0.01709 -0.00404 0.05857 0.00957 0.00848 0.00371 -0.02726 0.01709 1.89938 0.08668 0.00944 0.03554 0.00087 0.00698 -0.01026 -0.00404 0.08668 1.74697 0.00857 0.00088 0.02904 -0.01357 -0.00186 0.05857 0.00944 0.00857 0.00224 0.00060 0.00044 -0.00972 -0.00116 0.00957 0.03554 0.00088 0.00060 0.00105 0.00011 -0.00324 -0.00046 0.00848 0.00087 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47698700372840E+00 8.80786916852560E-17 -1.92540794488526E-01 6.98488092791318E+00 1.64642052036645E-16 4.17492836593565E-01 8.73371346389365E+00 -3.19952531566553E+00 3.95438392086352E-01 1.20921525629714E+01 -2.96769680386927E+00 -3.27220999584067E-01 8.73371346389365E+00 3.19952531566553E+00 3.95438392086352E-01 1.20921525629714E+01 2.96769680386927E+00 -3.27220999584066E-01 1.37776234376075E+01 8.43913514098687E-17 -3.30446272523350E-01 1.71620748168168E+01 -1.74893542280530E-16 -4.36452033422243E-01 8.35288129073868E+00 -2.17054614676258E+00 3.92473048245451E+00 7.80763382235950E+00 2.11199363896145E-16 3.04686801802187E+00 8.35288129073868E+00 2.17054614676258E+00 3.92473048245451E+00 Reduced coordinates (xred) 1.69700625921755E-01 1.69700625921755E-01 -6.42364411018226E-03 3.40909719876648E-01 3.40909719876648E-01 1.39286087810724E-02 6.96731356208978E-01 1.55797939905574E-01 1.31928171638286E-02 8.41048788644727E-01 3.39309870434052E-01 -1.09169137495763E-02 1.55797939905574E-01 6.96731356208978E-01 1.31928171638287E-02 3.39309870434052E-01 8.41048788644727E-01 -1.09169137495763E-02 6.72441777484096E-01 6.72441777484096E-01 -1.10245169490707E-02 8.37626035244533E-01 8.37626035244533E-01 -1.45611351678354E-02 5.91161061528483E-01 2.24193831526040E-01 1.30938858513820E-01 3.81065659780006E-01 3.81065659780006E-01 1.01651163590868E-01 2.24193831526040E-01 5.91161061528483E-01 1.30938858513820E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54538E-03 8.48162E-04 (free atoms) 4.13461957409506E-04 -1.13754823679380E-20 -9.59707421960622E-04 -6.78636789921008E-05 5.71818460201996E-21 1.08765028569294E-03 6.36181767254085E-04 1.23908475074710E-04 -1.54538437884107E-03 -1.80937046525434E-04 7.48702647466759E-05 1.46372866785214E-03 6.36181767254085E-04 -1.23908475074711E-04 -1.54538437884107E-03 -1.80937046525434E-04 -7.48702647466758E-05 1.46372866785214E-03 8.07612986948971E-04 3.43294242552550E-20 -5.86598679251593E-04 -9.77184746753086E-04 4.51127034348336E-21 4.58346023064834E-05 -1.18653601287723E-03 5.64285959066208E-04 1.03957554629106E-03 1.28655606568387E-03 -3.15368882810897E-20 -1.50301845739147E-03 -1.18653601287723E-03 -5.64285959066208E-04 1.03957554629106E-03 Reduced forces (fred) -4.23569991165443E-03 -4.23569991165443E-03 2.87660440602446E-02 6.95227635723415E-04 6.95227635723415E-04 -3.26009733012823E-02 -5.78445034227360E-03 -7.25024369457293E-03 4.63209871201560E-02 2.29644906135621E-03 1.41076036020484E-03 -4.38734580854429E-02 -7.25024369457293E-03 -5.78445034227360E-03 4.63209871201560E-02 1.41076036020484E-03 2.29644906135621E-03 -4.38734580854429E-02 -8.27356954168979E-03 -8.27356954168979E-03 1.75825705490115E-02 1.00107428780749E-02 1.00107428780749E-02 -1.37383556619633E-03 1.54930877664937E-02 8.81778482941552E-03 -3.11599923937950E-02 -1.31800890410779E-02 -1.31800890410779E-02 4.50511209763863E-02 8.81778482941552E-03 1.54930877664937E-02 -3.11599923937950E-02 Scale of Primitive Cell (acell) [bohr] 1.18296456430081E+01 1.18296456430081E+01 2.99737642973286E+01 Real space primitive translations (rprimd) [bohr] 1.02444731268450E+01 -5.91482282150406E+00 0.00000000000000E+00 1.02444731268450E+01 5.91482282150406E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99737642973286E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63247514158766E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18293853879411E+01 1.18293853879411E+01 2.99737642973286E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.72539297640183E-06 0.00000000000000E+00 1.57752967386366E-06 0.00000000000000E+00 -5.30635594647272E-05 0.00000000000000E+00 1.57752967386366E-06 0.00000000000000E+00 2.13637811620754E-06 Total energy (etotal) [Ha]= -8.68409979353619E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.15050E-06 Relative = 3.62790E-08 --- Iteration: ( 35/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841007228850 -8.684E+01 1.042E-06 4.366E-03 4.684E-03 6.148E-03 ETOT 2 -86.840992357741 1.487E-05 4.612E-08 4.527E-04 3.560E-03 2.588E-03 ETOT 3 -86.840991115471 1.242E-06 1.348E-07 9.243E-05 8.112E-04 1.962E-03 ETOT 4 -86.840990771335 3.441E-07 5.152E-08 1.983E-05 3.333E-04 1.686E-03 ETOT 5 -86.840990747019 2.432E-08 1.612E-08 6.152E-06 7.271E-05 1.679E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.271E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.87999232E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.22339844E-05 sigma(3 1)= 1.52566970E-06 sigma(3 3)= 2.95765583E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90041634 2 1.20000 2.62697476 3 1.90363 0.91344072 4 1.20000 2.59061528 5 1.90363 0.91344072 6 1.20000 2.59061528 7 1.90363 0.91277369 8 1.20000 2.61269906 9 1.41465 4.68079747 10 1.50737 2.82392770 11 1.41465 4.68079747 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810310890017897 Compensation charge over fine fft grid = 1.810249480513271 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04087 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04087 38.78999 0.00000 -0.00005 0.00045 0.00000 0.01242 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01338 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01396 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01345 0.00000 0.00000 -0.01338 0.00000 0.00000 19.66539 0.00000 0.00000 -0.00062 0.01242 0.00000 -0.01396 0.00010 0.00000 19.53272 0.01723 0.00354 -0.07379 0.00000 0.00010 -0.01345 0.00000 0.01723 19.61978 Atom # 11 0.64669 -1.86300 0.00265 0.00209 0.00077 -0.01886 -0.01484 -0.00549 -1.86300 5.43663 -0.00718 -0.00565 -0.00210 0.05135 0.04046 0.01504 0.00265 -0.00718 -0.36441 -0.00113 -0.00099 1.26613 0.00602 0.00529 0.00209 -0.00565 -0.00113 -0.36191 0.00026 0.00602 1.25268 -0.00157 0.00077 -0.00210 -0.00099 0.00026 -0.36174 0.00529 -0.00157 1.25205 -0.01886 0.05135 1.26613 0.00602 0.00529 -1.85786 -0.03060 -0.02719 -0.01484 0.04046 0.00602 1.25268 -0.00157 -0.03060 -1.78866 0.00876 -0.00549 0.01504 0.00529 -0.00157 1.25205 -0.02719 0.00876 -1.78676 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01684 -0.11282 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27307 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01684 -0.00004 0.00000 0.45522 0.10539 0.00000 -0.00042 -0.00016 -0.11282 0.00007 0.00000 0.10539 0.97754 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00840 0.03326 -0.00864 0.00367 0.00705 -0.01356 -0.00971 -0.00325 0.03326 0.00241 -0.03759 -0.02724 -0.01029 -0.00186 -0.00116 -0.00046 -0.00864 -0.03759 1.88882 0.01706 -0.00415 0.05856 0.00955 0.00850 0.00367 -0.02724 0.01706 1.89941 0.08669 0.00942 0.03553 0.00087 0.00705 -0.01029 -0.00415 0.08669 1.74689 0.00859 0.00089 0.02904 -0.01356 -0.00186 0.05856 0.00942 0.00859 0.00224 0.00060 0.00044 -0.00971 -0.00116 0.00955 0.03553 0.00089 0.00060 0.00105 0.00011 -0.00325 -0.00046 0.00850 0.00087 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47723918686735E+00 -6.72704239737787E-17 -1.92836223296173E-01 6.98457963947204E+00 -5.60944755743484E-17 4.16929054431902E-01 8.73327419139163E+00 -3.19903385377355E+00 3.94950373197021E-01 1.20923946171913E+01 -2.96773816598743E+00 -3.25959658369246E-01 8.73327419139163E+00 3.19903385377355E+00 3.94950373197021E-01 1.20923946171913E+01 2.96773816598743E+00 -3.25959658369246E-01 1.37771763046894E+01 -1.36364151840962E-16 -3.31230769880072E-01 1.71620313506495E+01 1.25175458887950E-16 -4.35650302785630E-01 8.35290084127104E+00 -2.17078473149540E+00 3.92406654811884E+00 7.80615435039467E+00 2.80225740272331E-16 3.04725963717182E+00 8.35290084127104E+00 2.17078473149540E+00 3.92406654811884E+00 Reduced coordinates (xred) 1.69716680634529E-01 1.69716680634529E-01 -6.43364237790606E-03 3.40902540301417E-01 3.40902540301417E-01 1.39101066559139E-02 6.96683750929238E-01 1.55821485082147E-01 1.31768265045699E-02 8.41082665738216E-01 3.39325678389223E-01 -1.08750723060535E-02 1.55821485082147E-01 6.96683750929238E-01 1.31768265045699E-02 3.39325678389223E-01 8.41082665738216E-01 -1.08750723060535E-02 6.72434798209862E-01 6.72434798209862E-01 -1.10509336966940E-02 8.37642404577295E-01 8.37642404577295E-01 -1.45347082723377E-02 5.91195234611550E-01 2.24179566065899E-01 1.30919598020368E-01 3.81001862015515E-01 3.81001862015515E-01 1.01666473254252E-01 2.24179566065899E-01 5.91195234611550E-01 1.30919598020368E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.67935E-03 9.21703E-04 (free atoms) 3.61742265787008E-04 1.27295066402281E-20 -9.82471139334916E-04 -9.20734065586668E-05 8.11421271035119E-21 1.20833652886905E-03 7.54140068020770E-04 9.70008687200595E-05 -1.56614925030529E-03 -2.91063338319009E-04 1.11493671024633E-04 1.44687424350518E-03 7.54140068020770E-04 -9.70008687200595E-05 -1.56614925030529E-03 -2.91063338319009E-04 -1.11493671024633E-04 1.44687424350518E-03 9.39405048911129E-04 2.59628733676835E-20 -5.74156776904419E-04 -1.12449811894757E-03 -8.13787859250093E-20 1.57235581997159E-05 -1.32147868925389E-03 7.21364980118612E-04 1.12523439458409E-03 1.63222812991235E-03 5.71478041567762E-20 -1.67935094639739E-03 -1.32147868925389E-03 -7.21364980118612E-04 1.12523439458409E-03 Reduced forces (fred) -3.70577711465343E-03 -3.70577711465343E-03 2.94477082931201E-02 9.43222717287305E-04 9.43222717287305E-04 -3.62175947948403E-02 -7.15186682928405E-03 -8.29932740279961E-03 4.69423522177959E-02 3.64117547750189E-03 2.32227397295461E-03 -4.33673101974399E-02 -8.29932740279961E-03 -7.15186682928405E-03 4.69423522177959E-02 2.32227397295461E-03 3.64117547750189E-03 -4.33673101974399E-02 -9.62349733745096E-03 -9.62349733745096E-03 1.72092600015151E-02 1.15196364616136E-02 1.15196364616136E-02 -4.71283823674021E-04 1.78042059340729E-02 9.27090221501280E-03 -3.37267659949063E-02 -1.67209480942550E-02 -1.67209480942550E-02 5.03353582729797E-02 9.27090221501280E-03 1.78042059340729E-02 -3.37267659949063E-02 Scale of Primitive Cell (acell) [bohr] 1.18293845061025E+01 1.18293845061025E+01 2.99731026328720E+01 Real space primitive translations (rprimd) [bohr] 1.02442469822848E+01 -5.91469225305127E+00 0.00000000000000E+00 1.02442469822848E+01 5.91469225305127E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99731026328720E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63223458855489E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18291242567806E+01 1.18291242567806E+01 2.99731026328720E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.87999232242826E-06 0.00000000000000E+00 1.52566970321149E-06 0.00000000000000E+00 -5.22339843926868E-05 0.00000000000000E+00 1.52566970321149E-06 0.00000000000000E+00 2.95765582710313E-06 Total energy (etotal) [Ha]= -8.68409907470187E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.18834E-06 Relative = 8.27759E-08 --- Iteration: ( 36/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841711365331 -8.684E+01 4.538E-06 1.471E-01 3.464E-02 3.319E-02 ETOT 2 -86.841064061034 6.473E-04 1.076E-06 6.443E-03 2.457E-02 8.618E-03 ETOT 3 -86.841001919632 6.214E-05 1.742E-06 8.837E-04 6.786E-03 2.819E-03 ETOT 4 -86.840994251590 7.668E-06 1.523E-06 4.002E-04 1.426E-03 1.753E-03 ETOT 5 -86.840991928318 2.323E-06 1.641E-07 2.189E-04 4.026E-04 1.417E-03 ETOT 6 -86.840991244350 6.840E-07 2.085E-07 1.235E-04 5.520E-04 8.654E-04 ETOT 7 -86.840993175853 -1.932E-06 9.446E-08 8.194E-05 3.344E-04 9.672E-04 ETOT 8 -86.840998605219 -5.429E-06 5.313E-08 3.688E-05 4.378E-04 1.287E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 4.378E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.97663278E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.97736004E-05 sigma(3 1)= 1.85222254E-06 sigma(3 3)= -2.33346868E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89813871 2 1.20000 2.62778756 3 1.90363 0.91207318 4 1.20000 2.59306258 5 1.90363 0.91207318 6 1.20000 2.59306258 7 1.90363 0.91162229 8 1.20000 2.61778857 9 1.41465 4.67926972 10 1.50737 2.82341586 11 1.41465 4.67926972 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809841344515884 Compensation charge over fine fft grid = 1.809839004566647 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33765 0.04052 0.00000 -0.00003 0.00011 0.00000 -0.00058 0.00356 0.04052 38.79493 0.00000 -0.00005 0.00046 0.00000 0.01165 -0.07431 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01388 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01445 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01395 0.00000 0.00000 -0.01388 0.00000 0.00000 19.68398 0.00000 0.00000 -0.00058 0.01165 0.00000 -0.01445 0.00011 0.00000 19.55140 0.01748 0.00356 -0.07431 0.00000 0.00011 -0.01395 0.00000 0.01748 19.63808 Atom # 11 0.64652 -1.86245 0.00265 0.00209 0.00076 -0.01884 -0.01490 -0.00540 -1.86245 5.43481 -0.00717 -0.00568 -0.00207 0.05128 0.04062 0.01479 0.00265 -0.00717 -0.36409 -0.00114 -0.00097 1.26443 0.00608 0.00521 0.00209 -0.00568 -0.00114 -0.36160 0.00026 0.00608 1.25103 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36142 0.00521 -0.00157 1.25032 -0.01884 0.05128 1.26443 0.00608 0.00521 -1.84889 -0.03092 -0.02678 -0.01490 0.04062 0.00608 1.25103 -0.00157 -0.03092 -1.77992 0.00878 -0.00540 0.01479 0.00521 -0.00157 1.25032 -0.02678 0.00878 -1.77760 Augmentation waves occupancies Rhoij: Atom # 1 1.16729 -0.00154 0.00000 0.01604 -0.11373 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27017 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01604 -0.00004 0.00000 0.45478 0.10655 0.00000 -0.00042 -0.00016 -0.11373 0.00007 0.00000 0.10655 0.97322 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00830 0.03324 -0.00887 0.00399 0.00671 -0.01356 -0.00974 -0.00320 0.03324 0.00240 -0.03754 -0.02737 -0.01010 -0.00186 -0.00117 -0.00046 -0.00887 -0.03754 1.88847 0.01700 -0.00375 0.05853 0.00965 0.00839 0.00399 -0.02737 0.01700 1.89882 0.08656 0.00953 0.03559 0.00086 0.00671 -0.01010 -0.00375 0.08656 1.74716 0.00848 0.00087 0.02899 -0.01356 -0.00186 0.05853 0.00953 0.00848 0.00223 0.00061 0.00044 -0.00974 -0.00117 0.00965 0.03559 0.00087 0.00061 0.00106 0.00011 -0.00320 -0.00046 0.00839 0.00086 0.02899 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47584800756276E+00 1.07425115186186E-16 -1.91653062327712E-01 6.98657660060302E+00 6.18769716975962E-17 4.21871772147803E-01 8.73602516062097E+00 -3.20212762634568E+00 3.98153522384000E-01 1.20911479787632E+01 -2.96761802097354E+00 -3.35322613359413E-01 8.73602516062097E+00 3.20212762634568E+00 3.98153522383998E-01 1.20911479787632E+01 2.96761802097354E+00 -3.35322613359413E-01 1.37800809837467E+01 2.06628164298716E-16 -3.28735942716315E-01 1.71632611566421E+01 1.49017645035193E-17 -4.39642557553833E-01 8.35441111016022E+00 -2.16985795986728E+00 3.92952540421807E+00 7.81499473367054E+00 2.03889140935545E-16 3.04594560455049E+00 8.35441111016022E+00 2.16985795986728E+00 3.92952540421807E+00 Reduced coordinates (xred) 1.69617857405334E-01 1.69617857405334E-01 -6.39300279096779E-03 3.40937852004487E-01 3.40937852004487E-01 1.40724462422610E-02 6.96952492653060E-01 1.55665842072475E-01 1.32812726753207E-02 8.40858368155050E-01 3.39213147783704E-01 -1.11854116863301E-02 1.55665842072475E-01 6.96952492653060E-01 1.32812726753206E-02 3.39213147783704E-01 8.40858368155050E-01 -1.11854116863301E-02 6.72453975619616E-01 6.72453975619616E-01 -1.09656990279823E-02 8.37549736681132E-01 8.37549736681132E-01 -1.46652292602761E-02 5.91082843559482E-01 2.24290733941867E-01 1.31077826627102E-01 3.81363816678693E-01 3.81363816678693E-01 1.01604109605775E-01 2.24290733941867E-01 5.91082843559482E-01 1.31077826627102E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.28731E-03 5.40820E-04 (free atoms) 6.26399490827655E-04 -3.44371188697557E-21 -4.97757801788830E-04 3.78804591095527E-05 -4.24117127834084E-21 3.66679683974302E-04 1.35403969052404E-04 3.10062606570494E-04 -1.28730740697679E-03 3.13361331933857E-04 -1.13451749566723E-04 1.19325998139247E-03 1.35403969052404E-04 -3.10062606570494E-04 -1.28730740697679E-03 3.13361331933857E-04 1.13451749566723E-04 1.19325998139247E-03 2.61133096920947E-04 -8.54499854535296E-21 -2.79571540497959E-04 -4.11065485264548E-04 1.15569836431772E-21 -1.43032991409591E-04 -6.89686478196787E-04 1.97947071382004E-04 5.91961232437967E-04 -3.25052071725527E-05 -3.34864757646262E-21 -4.42144963985222E-04 -6.89686478196787E-04 -1.97947071382004E-04 5.91961232437967E-04 Reduced forces (fred) -6.41816096323112E-03 -6.41816096323112E-03 1.49220655972681E-02 -3.88127524824402E-04 -3.88127524824402E-04 -1.09925314636683E-02 4.46894653364893E-04 -3.22162381954105E-03 3.85916313149143E-02 -3.88189063449307E-03 -2.53958159673945E-03 -3.57722242683950E-02 -3.22162381954105E-03 4.46894653364893E-04 3.85916313149143E-02 -2.53958159673945E-03 -3.88189063449307E-03 -3.57722242683950E-02 -2.67559963474938E-03 -2.67559963474938E-03 8.38115415056756E-03 4.21182406673199E-03 4.21182406673199E-03 4.28792411232338E-03 8.23761614322433E-03 5.89559723273886E-03 -1.77461494520712E-02 3.33052077518399E-04 3.33052077518399E-04 1.32548724146131E-02 5.89559723273886E-03 8.23761614322433E-03 -1.77461494520712E-02 Scale of Primitive Cell (acell) [bohr] 1.18315410990132E+01 1.18315410990132E+01 2.99785669730169E+01 Real space primitive translations (rprimd) [bohr] 1.02461145917454E+01 -5.91577054950658E+00 0.00000000000000E+00 1.02461145917454E+01 5.91577054950658E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99785669730169E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63422150837597E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18312808022457E+01 1.18312808022457E+01 2.99785669730169E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.97663278375612E-05 0.00000000000000E+00 1.85222253650757E-06 0.00000000000000E+00 -7.97736004492163E-05 0.00000000000000E+00 1.85222253650757E-06 0.00000000000000E+00 -2.33346867773457E-05 Total energy (etotal) [Ha]= -8.68409986052193E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.85820E-06 Relative =-9.04895E-08 --- Iteration: ( 37/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841990532563 -8.684E+01 7.918E-01 1.911E-01 4.030E-02 4.149E-02 ETOT 2 -86.841032068878 9.585E-04 4.026E-02 2.226E-02 2.794E-02 1.356E-02 ETOT 3 -86.840942482887 8.959E-05 2.004E-01 3.907E-03 6.766E-03 6.791E-03 ETOT 4 -86.840914523240 2.796E-05 2.361E-02 1.034E-03 2.885E-03 3.905E-03 ETOT 5 -86.840911539519 2.984E-06 1.094E-02 5.730E-04 4.842E-04 3.590E-03 ETOT 6 -86.840910000234 1.539E-06 4.151E-03 3.291E-04 6.034E-04 3.013E-03 ETOT 7 -86.840912713843 -2.714E-06 1.721E-03 2.213E-04 5.765E-04 2.437E-03 ETOT 8 -86.840922402448 -9.689E-06 2.407E-04 1.309E-04 4.532E-04 1.983E-03 ETOT 9 -86.840939030112 -1.663E-05 1.031E-04 6.234E-05 4.012E-04 1.616E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.012E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.24134411E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.78260578E-05 sigma(3 1)= 1.59280150E-06 sigma(3 3)= 2.64508500E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90055516 2 1.20000 2.62833688 3 1.90363 0.91436767 4 1.20000 2.59044995 5 1.90363 0.91436767 6 1.20000 2.59044995 7 1.90363 0.91322366 8 1.20000 2.61487385 9 1.41465 4.68061098 10 1.50737 2.82148583 11 1.41465 4.68061098 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810584810652318 Compensation charge over fine fft grid = 1.810533874398513 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04135 0.00000 -0.00003 0.00011 0.00000 -0.00063 0.00354 0.04135 38.78532 0.00000 -0.00005 0.00044 0.00000 0.01255 -0.07369 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01268 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01326 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01275 0.00000 0.00000 -0.01268 0.00000 0.00000 19.64152 0.00000 0.00000 -0.00063 0.01255 0.00000 -0.01326 0.00010 0.00000 19.50880 0.01714 0.00354 -0.07369 0.00000 0.00010 -0.01275 0.00000 0.01714 19.59595 Atom # 11 0.64684 -1.86350 0.00266 0.00209 0.00077 -0.01887 -0.01487 -0.00547 -1.86350 5.43830 -0.00718 -0.00566 -0.00209 0.05136 0.04053 0.01499 0.00266 -0.00718 -0.36469 -0.00114 -0.00098 1.26767 0.00603 0.00528 0.00209 -0.00566 -0.00114 -0.36219 0.00026 0.00603 1.25421 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36202 0.00528 -0.00157 1.25358 -0.01887 0.05136 1.26767 0.00603 0.00528 -1.86596 -0.03065 -0.02711 -0.01487 0.04053 0.00603 1.25421 -0.00157 -0.03065 -1.79674 0.00878 -0.00547 0.01499 0.00528 -0.00157 1.25358 -0.02711 0.00878 -1.79480 Augmentation waves occupancies Rhoij: Atom # 1 1.16819 -0.00155 0.00000 0.01707 -0.11272 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27384 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01707 -0.00004 0.00000 0.45528 0.10491 0.00000 -0.00042 -0.00016 -0.11272 0.00007 0.00000 0.10491 0.97841 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03328 -0.00868 0.00371 0.00701 -0.01357 -0.00973 -0.00324 0.03328 0.00241 -0.03760 -0.02727 -0.01026 -0.00186 -0.00116 -0.00046 -0.00868 -0.03760 1.88905 0.01704 -0.00402 0.05858 0.00957 0.00848 0.00371 -0.02727 0.01704 1.89974 0.08663 0.00944 0.03555 0.00086 0.00701 -0.01026 -0.00402 0.08663 1.74691 0.00857 0.00088 0.02904 -0.01357 -0.00186 0.05858 0.00944 0.00857 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00957 0.03555 0.00088 0.00060 0.00105 0.00011 -0.00324 -0.00046 0.00848 0.00086 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47706022325443E+00 8.08504645164123E-17 -1.92282322144504E-01 6.98412361970382E+00 5.76089208963356E-17 4.14588198062379E-01 8.73264619959601E+00 -3.19865828709033E+00 3.94547319205214E-01 1.20916027062510E+01 -2.96721797406546E+00 -3.23219939362595E-01 8.73264619959601E+00 3.19865828709033E+00 3.94547319205215E-01 1.20916027062510E+01 2.96721797406546E+00 -3.23219939362595E-01 1.37765486268037E+01 1.58869016826983E-16 -3.28997235703323E-01 1.71603996906348E+01 3.96981180435668E-17 -4.36384438522793E-01 8.35049533542873E+00 -2.17058722802131E+00 3.92250861020306E+00 7.80546594987823E+00 1.35323102230881E-16 3.04489414963941E+00 8.35049533542873E+00 2.17058722802131E+00 3.92250861020306E+00 Reduced coordinates (xred) 1.69725671193444E-01 1.69725671193444E-01 -6.41583247845385E-03 3.40915886680482E-01 3.40915886680482E-01 1.38334527929889E-02 6.96694110988248E-01 1.55838857873625E-01 1.31647541833895E-02 8.41087879162543E-01 3.39366443369764E-01 -1.07847927023056E-02 1.55838857873625E-01 6.96694110988248E-01 1.31647541833895E-02 3.39366443369764E-01 8.41087879162543E-01 -1.07847927023056E-02 6.72474392814763E-01 6.72474392814763E-01 -1.09775621939942E-02 8.37650247171931E-01 8.37650247171931E-01 -1.45607220806409E-02 5.91122865201464E-01 2.24102258668735E-01 1.30881288813658E-01 3.81008053429886E-01 3.81008053429887E-01 1.01598163371614E-01 2.24102258668735E-01 5.91122865201464E-01 1.30881288813658E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61640E-03 8.95937E-04 (free atoms) 3.37868103312667E-04 3.46137465724728E-20 -1.18768248254306E-03 2.25769817375065E-05 1.12768990472645E-20 1.32370546767807E-03 6.91804692791457E-04 5.94178509857129E-06 -1.61640107853103E-03 -2.33278272786396E-04 8.98933208346062E-05 1.59265765212593E-03 6.91804692791457E-04 -5.94178509857131E-06 -1.61640107853103E-03 -2.33278272786396E-04 -8.98933208346062E-05 1.59265765212593E-03 8.17414674019743E-04 6.23765796675813E-20 -8.73701264382050E-04 -9.72543313318204E-04 -8.68330032394701E-22 2.37510595690709E-04 -1.24504420582499E-03 6.44327410350256E-04 9.45865716130220E-04 1.36771912588815E-03 6.11538970195528E-20 -1.34407689589391E-03 -1.24504420582499E-03 -6.44327410350256E-04 9.45865716130220E-04 Reduced forces (fred) -3.46084282499591E-03 -3.46084282499591E-03 3.55948111925708E-02 -2.31260022743270E-04 -2.31260022743270E-04 -3.96714162994874E-02 -7.05113783979447E-03 -7.12141815984760E-03 4.84434956711538E-02 2.92114646696403E-03 1.85787486523385E-03 -4.77319058376955E-02 -7.12141815984760E-03 -7.05113783979447E-03 4.84434956711538E-02 1.85787486523385E-03 2.92114646696403E-03 -4.77319058376955E-02 -8.37292328542082E-03 -8.37292328542082E-03 2.61848027578886E-02 9.96193341394020E-03 9.96193341394020E-03 -7.11818599171711E-03 1.65638086596137E-02 8.94260798217656E-03 -2.83475693832677E-02 -1.40097892551263E-02 -1.40097892551263E-02 4.02819474403640E-02 8.94260798217656E-03 1.65638086596137E-02 -2.83475693832677E-02 Scale of Primitive Cell (acell) [bohr] 1.18281490978232E+01 1.18281490978232E+01 2.99699723754075E+01 Real space primitive translations (rprimd) [bohr] 1.02431771187149E+01 -5.91407454891159E+00 0.00000000000000E+00 1.02431771187149E+01 5.91407454891159E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699723754075E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63109670414567E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278888756806E+01 1.18278888756806E+01 2.99699723754075E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.24134410660712E-05 0.00000000000000E+00 1.59280150170505E-06 0.00000000000000E+00 -2.78260578065562E-05 0.00000000000000E+00 1.59280150170505E-06 0.00000000000000E+00 2.64508500000502E-05 Total energy (etotal) [Ha]= -8.68409390301117E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.95751E-05 Relative = 6.86025E-07 --- Iteration: ( 38/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841100077926 -8.684E+01 1.050E-06 1.900E-02 1.389E-02 1.230E-02 ETOT 2 -86.841000004482 1.001E-04 1.724E-07 1.137E-03 9.409E-03 3.331E-03 ETOT 3 -86.840989089668 1.091E-05 3.065E-07 2.298E-04 2.673E-03 1.566E-03 ETOT 4 -86.840987270737 1.819E-06 2.227E-07 9.393E-05 6.139E-04 1.311E-03 ETOT 5 -86.840986853449 4.173E-07 2.140E-08 5.160E-05 1.768E-04 1.282E-03 ETOT 6 -86.840986737321 1.161E-07 3.015E-08 2.952E-05 2.656E-04 1.240E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.656E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.54720547E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.57579437E-05 sigma(3 1)= 1.68664988E-06 sigma(3 3)= -1.87269374E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89918432 2 1.20000 2.62692531 3 1.90363 0.91311641 4 1.20000 2.58908070 5 1.90363 0.91311641 6 1.20000 2.58908070 7 1.90363 0.91298412 8 1.20000 2.61504766 9 1.41465 4.67931415 10 1.50737 2.82204600 11 1.41465 4.67931415 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810192163338930 Compensation charge over fine fft grid = 1.810173278336992 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33765 0.04047 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04047 38.79409 0.00000 -0.00005 0.00045 0.00000 0.01208 -0.07387 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01396 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01454 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01403 0.00000 0.00000 -0.01396 0.00000 0.00000 19.68549 0.00000 0.00000 -0.00061 0.01208 0.00000 -0.01454 0.00010 0.00000 19.55285 0.01726 0.00354 -0.07387 0.00000 0.00010 -0.01403 0.00000 0.01726 19.63982 Atom # 11 0.64654 -1.86253 0.00265 0.00209 0.00077 -0.01885 -0.01486 -0.00545 -1.86253 5.43510 -0.00718 -0.00566 -0.00208 0.05133 0.04052 0.01492 0.00265 -0.00718 -0.36415 -0.00114 -0.00098 1.26472 0.00605 0.00526 0.00209 -0.00566 -0.00114 -0.36165 0.00026 0.00605 1.25129 -0.00157 0.00077 -0.00208 -0.00098 0.00026 -0.36147 0.00526 -0.00157 1.25063 -0.01885 0.05133 1.26472 0.00605 0.00526 -1.85039 -0.03075 -0.02701 -0.01486 0.04052 0.00605 1.25129 -0.00157 -0.03075 -1.78130 0.00876 -0.00545 0.01492 0.00526 -0.00157 1.25063 -0.02701 0.00876 -1.77921 Augmentation waves occupancies Rhoij: Atom # 1 1.16770 -0.00155 0.00000 0.01646 -0.11303 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27225 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01646 -0.00004 0.00000 0.45503 0.10549 0.00000 -0.00042 -0.00016 -0.11303 0.00007 0.00000 0.10549 0.97644 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00836 0.03326 -0.00875 0.00374 0.00690 -0.01356 -0.00972 -0.00323 0.03326 0.00241 -0.03757 -0.02729 -0.01021 -0.00186 -0.00116 -0.00046 -0.00875 -0.03757 1.88878 0.01700 -0.00397 0.05856 0.00960 0.00845 0.00374 -0.02729 0.01700 1.89931 0.08654 0.00947 0.03557 0.00086 0.00690 -0.01021 -0.00397 0.08654 1.74691 0.00854 0.00088 0.02902 -0.01356 -0.00186 0.05856 0.00947 0.00854 0.00224 0.00060 0.00044 -0.00972 -0.00116 0.00960 0.03557 0.00088 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00845 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47669276317458E+00 1.05049922061521E-16 -1.92219442794344E-01 6.98499920748868E+00 -1.47130561673148E-16 4.17090858048480E-01 8.73361308667096E+00 -3.19973151003635E+00 3.95737188478952E-01 1.20912692285345E+01 -2.96725691893493E+00 -3.27343392498163E-01 8.73361308667096E+00 3.19973151003635E+00 3.95737188478953E-01 1.20912692285345E+01 2.96725691893493E+00 -3.27343392498162E-01 1.37775679566570E+01 -5.13760050108070E-17 -3.29412589064426E-01 1.71611972505972E+01 3.80857369150922E-16 -4.37410102347230E-01 8.35169796903768E+00 -2.17033932699349E+00 3.92509975321456E+00 7.80840737806582E+00 5.34292316005425E-16 3.04532627070000E+00 8.35169796903768E+00 2.17033932699349E+00 3.92509975321456E+00 Reduced coordinates (xred) 1.69693631458247E-01 1.69693631458247E-01 -6.41320141118228E-03 3.40930292663945E-01 3.40930292663945E-01 1.39158018592823E-02 6.96774134708038E-01 1.55782373089451E-01 1.32033589251732E-02 8.41004999360136E-01 3.39318672643520E-01 -1.09214711903856E-02 1.55782373089451E-01 6.96774134708038E-01 1.32033589251732E-02 3.39318672643520E-01 8.41004999360136E-01 -1.09214711903856E-02 6.72468261789429E-01 6.72468261789429E-01 -1.09905077776625E-02 8.37619565487871E-01 8.37619565487871E-01 -1.45937322721299E-02 5.91111484620414E-01 2.24163291580627E-01 1.30956863210133E-01 3.81119959153210E-01 3.81119959153210E-01 1.01604137712849E-01 2.24163291580627E-01 5.91111484620414E-01 1.30956863210133E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24048E-03 6.52258E-04 (free atoms) 4.61724305080135E-04 -1.03028768612659E-20 -3.63225127390850E-04 2.53897819629464E-05 -1.47496236676529E-20 6.48366696827569E-04 5.20857633294734E-04 1.32118035969109E-04 -1.11761259536072E-03 -7.23143655152290E-05 1.46217190617089E-05 7.74498535767838E-04 5.20857633294734E-04 -1.32118035969109E-04 -1.11761259536072E-03 -7.23143655152290E-05 -1.46217190617090E-05 7.74498535767838E-04 6.41413902026033E-04 3.65963795597547E-20 4.97283154877754E-05 -7.95456913460468E-04 -3.43605599061816E-20 -5.74349668753232E-04 -1.08814381540755E-03 4.80846433403723E-04 1.08309420894099E-03 9.46130019647435E-04 -4.63172942037384E-20 -1.24048051486749E-03 -1.08814381540755E-03 -4.80846433403723E-04 1.08309420894099E-03 Reduced forces (fred) -4.72991689864594E-03 -4.72991689864594E-03 1.08867517359170E-02 -2.60093647742095E-04 -2.60093647742095E-04 -1.94331469105739E-02 -4.55425954185577E-03 -6.11710124380581E-03 3.34976022997810E-02 8.27271538008478E-04 6.54309291512628E-04 -2.32136288017944E-02 -6.11710124380581E-03 -4.55425954185577E-03 3.34976022997810E-02 6.54309291512627E-04 8.27271538008478E-04 -2.32136288017944E-02 -6.57066223467017E-03 -6.57066223467017E-03 -1.49048010210541E-03 8.14868322010560E-03 8.14868322010560E-03 1.72146742661727E-02 1.39909741520991E-02 8.30297816544223E-03 -3.24630012357648E-02 -9.69218280044829E-03 -9.69218280044829E-03 3.71802564861458E-02 8.30297816544224E-03 1.39909741520991E-02 -3.24630012357648E-02 Scale of Primitive Cell (acell) [bohr] 1.18291321127076E+01 1.18291321127076E+01 2.99724631225808E+01 Real space primitive translations (rprimd) [bohr] 1.02440284096048E+01 -5.91456605635382E+00 0.00000000000000E+00 1.02440284096048E+01 5.91456605635382E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99724631225808E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63200209992660E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18288718689385E+01 1.18288718689385E+01 2.99724631225808E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.54720546615309E-05 0.00000000000000E+00 1.68664988121702E-06 0.00000000000000E+00 -7.57579437401191E-05 0.00000000000000E+00 1.68664988121702E-06 0.00000000000000E+00 -1.87269373717334E-05 Total energy (etotal) [Ha]= -8.68409867373214E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.77072E-05 Relative =-5.49363E-07 --- Iteration: ( 39/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841013323004 -8.684E+01 6.994E-05 5.242E-03 6.647E-03 7.422E-03 ETOT 2 -86.840981549581 3.177E-05 1.380E-05 9.558E-04 4.117E-03 3.305E-03 ETOT 3 -86.840978506359 3.043E-06 5.609E-05 1.064E-04 9.587E-04 2.346E-03 ETOT 4 -86.840977369838 1.137E-06 8.826E-06 4.132E-05 5.978E-04 1.748E-03 ETOT 5 -86.840977329702 4.014E-08 4.284E-06 2.389E-05 1.213E-04 1.652E-03 ETOT 6 -86.840977545860 -2.162E-07 5.526E-07 1.437E-05 1.132E-04 1.572E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.132E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.03806851E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.51094372E-05 sigma(3 1)= 1.69657518E-06 sigma(3 3)= 9.99477370E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89999783 2 1.20000 2.63093637 3 1.90363 0.91377384 4 1.20000 2.59210427 5 1.90363 0.91377384 6 1.20000 2.59210427 7 1.90363 0.91316085 8 1.20000 2.61848687 9 1.41465 4.68027531 10 1.50737 2.82077626 11 1.41465 4.68027531 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810430694280057 Compensation charge over fine fft grid = 1.810392354748876 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04105 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04105 38.78842 0.00000 -0.00005 0.00045 0.00000 0.01240 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01311 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01369 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01318 0.00000 0.00000 -0.01311 0.00000 0.00000 19.65650 0.00000 0.00000 -0.00062 0.01240 0.00000 -0.01369 0.00010 0.00000 19.52380 0.01718 0.00354 -0.07384 0.00000 0.00010 -0.01318 0.00000 0.01718 19.61086 Atom # 11 0.64673 -1.86315 0.00265 0.00209 0.00077 -0.01886 -0.01488 -0.00545 -1.86315 5.43712 -0.00718 -0.00567 -0.00208 0.05134 0.04057 0.01492 0.00265 -0.00718 -0.36449 -0.00114 -0.00098 1.26658 0.00605 0.00526 0.00209 -0.00567 -0.00114 -0.36199 0.00026 0.00605 1.25314 -0.00157 0.00077 -0.00208 -0.00098 0.00026 -0.36182 0.00526 -0.00157 1.25248 -0.01886 0.05134 1.26658 0.00605 0.00526 -1.86020 -0.03075 -0.02700 -0.01488 0.04057 0.00605 1.25314 -0.00157 -0.03075 -1.79106 0.00877 -0.00545 0.01492 0.00526 -0.00157 1.25248 -0.02700 0.00877 -1.78901 Augmentation waves occupancies Rhoij: Atom # 1 1.16802 -0.00155 0.00000 0.01690 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27316 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01690 -0.00004 0.00000 0.45515 0.10509 0.00000 -0.00042 -0.00016 -0.11297 0.00007 0.00000 0.10509 0.97738 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03327 -0.00873 0.00377 0.00693 -0.01357 -0.00973 -0.00322 0.03327 0.00241 -0.03758 -0.02731 -0.01021 -0.00186 -0.00116 -0.00046 -0.00873 -0.03758 1.88893 0.01700 -0.00394 0.05857 0.00960 0.00845 0.00377 -0.02731 0.01700 1.89956 0.08654 0.00947 0.03556 0.00086 0.00693 -0.01021 -0.00394 0.08654 1.74691 0.00854 0.00087 0.02903 -0.01357 -0.00186 0.05857 0.00947 0.00854 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00960 0.03556 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00845 0.00086 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47681334769537E+00 -4.06569313581194E-17 -1.91946963999939E-01 6.98470860084145E+00 -1.26362730667853E-16 4.15413860916776E-01 8.73309279031050E+00 -3.19933486170449E+00 3.95187061303173E-01 1.20910462316620E+01 -2.96706146390914E+00 -3.25103190395241E-01 8.73309279031050E+00 3.19933486170449E+00 3.95187061303174E-01 1.20910462316620E+01 2.96706146390915E+00 -3.25103190395241E-01 1.37769811281335E+01 -2.00811344684661E-16 -3.28088376950904E-01 1.71602771873829E+01 1.84174636587680E-16 -4.37698813589415E-01 8.35025100650389E+00 -2.17033461925871E+00 3.92380245070365E+00 7.80722905557573E+00 3.58145882830415E-16 3.04420405175445E+00 8.35025100650389E+00 2.17033461925871E+00 3.92380245070365E+00 Reduced coordinates (xred) 1.69710933593024E-01 1.69710933593024E-01 -6.40454127663300E-03 3.40939043595701E-01 3.40939043595701E-01 1.38607830188334E-02 6.96762079632569E-01 1.55800990271961E-01 1.31858915263087E-02 8.41034168693483E-01 3.39347139639873E-01 -1.08474588952189E-02 1.55800990271961E-01 6.96762079632569E-01 1.31858915263087E-02 3.39347139639873E-01 8.41034168693483E-01 -1.08474588952189E-02 6.72484857692702E-01 6.72484857692702E-01 -1.09470632344373E-02 8.37631006023447E-01 8.37631006023447E-01 -1.46043472631721E-02 5.91080224202574E-01 2.24108140734658E-01 1.30922387274087E-01 3.81088082474893E-01 3.81088082474893E-01 1.01573528946053E-01 2.24108140734658E-01 5.91080224202574E-01 1.30922387274087E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57210E-03 7.95974E-04 (free atoms) 3.43863433817495E-04 -1.05412265746466E-20 -1.08518953952132E-03 3.87081367793235E-05 8.59250264110420E-21 1.11218106667607E-03 5.77362325797895E-04 3.12488260393208E-05 -1.57209866832139E-03 -5.99620790518956E-05 9.35109977079710E-06 1.54454478169612E-03 5.77362325797895E-04 -3.12488260393208E-05 -1.57209866832139E-03 -5.99620790518956E-05 -9.35109977079706E-06 1.54454478169612E-03 6.17139052145041E-04 3.44757940222583E-20 -8.02650383712744E-04 -7.87112561559123E-04 5.81279421537070E-20 1.70575070081689E-04 -1.11232391915332E-03 5.21125289222619E-04 8.24450651752099E-04 9.77249283631913E-04 3.98628126903500E-20 -9.88709743777341E-04 -1.11232391915332E-03 -5.21125289222619E-04 8.24450651752099E-04 Reduced forces (fred) -3.52230982167601E-03 -3.52230982167601E-03 3.25236154282569E-02 -3.96500578275947E-04 -3.96500578275948E-04 -3.33325635585436E-02 -5.72930738319210E-03 -6.09892900848535E-03 4.71164995990594E-02 6.69515896922089E-04 5.58907943483704E-04 -4.62906973041445E-02 -6.09892900848535E-03 -5.72930738319210E-03 4.71164995990594E-02 5.58907943483704E-04 6.69515896922089E-04 -4.62906973041445E-02 -6.32156469961857E-03 -6.32156469961857E-03 2.40557906729649E-02 8.06266102669044E-03 8.06266102669044E-03 -5.11221107368206E-03 1.44759339068561E-02 8.31188869947755E-03 -2.47091544477924E-02 -1.00102959821819E-02 -1.00102959821819E-02 2.96320728367589E-02 8.31188869947755E-03 1.44759339068561E-02 -2.47091544477924E-02 Scale of Primitive Cell (acell) [bohr] 1.18283363614413E+01 1.18283363614413E+01 2.99704468609263E+01 Real space primitive translations (rprimd) [bohr] 1.02433392890082E+01 -5.91416818072066E+00 0.00000000000000E+00 1.02433392890082E+01 5.91416818072066E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99704468609263E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63126916977821E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280761351788E+01 1.18280761351788E+01 2.99704468609263E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.03806851337783E-06 0.00000000000000E+00 1.69657518378475E-06 0.00000000000000E+00 -4.51094371634559E-05 0.00000000000000E+00 1.69657518378475E-06 0.00000000000000E+00 9.99477370213198E-06 Total energy (etotal) [Ha]= -8.68409775458604E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.19146E-06 Relative = 1.05842E-07 --- Iteration: ( 40/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840982089879 -8.684E+01 3.288E-08 8.408E-04 1.355E-03 2.927E-03 ETOT 2 -86.840980520437 1.569E-06 7.181E-09 1.768E-04 1.453E-03 1.474E-03 ETOT 3 -86.840980261391 2.590E-07 1.266E-08 1.483E-05 2.489E-04 1.613E-03 ETOT 4 -86.840980221304 4.009E-08 5.461E-09 6.774E-06 1.300E-04 1.495E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.300E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.17775422E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94117439E-05 sigma(3 1)= 1.66888062E-06 sigma(3 3)= -3.19231291E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89979723 2 1.20000 2.63054418 3 1.90363 0.91358501 4 1.20000 2.59082147 5 1.90363 0.91358501 6 1.20000 2.59082147 7 1.90363 0.91307601 8 1.20000 2.61709030 9 1.41465 4.67962252 10 1.50737 2.82266301 11 1.41465 4.67962252 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810400026938639 Compensation charge over fine fft grid = 1.810357279524869 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04077 38.79113 0.00000 -0.00005 0.00045 0.00000 0.01232 -0.07388 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01410 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01359 0.00000 0.00000 -0.01352 0.00000 0.00000 19.67054 0.00000 0.00000 -0.00062 0.01232 0.00000 -0.01410 0.00010 0.00000 19.53784 0.01721 0.00354 -0.07388 0.00000 0.00010 -0.01359 0.00000 0.01721 19.62487 Atom # 11 0.64665 -1.86287 0.00265 0.00209 0.00077 -0.01886 -0.01487 -0.00545 -1.86287 5.43620 -0.00718 -0.00567 -0.00209 0.05134 0.04054 0.01493 0.00265 -0.00718 -0.36434 -0.00114 -0.00098 1.26574 0.00604 0.00526 0.00209 -0.00567 -0.00114 -0.36184 0.00026 0.00604 1.25231 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36166 0.00526 -0.00157 1.25165 -0.01886 0.05134 1.26574 0.00604 0.00526 -1.85579 -0.03075 -0.02702 -0.01487 0.04054 0.00604 1.25231 -0.00157 -0.03075 -1.78667 0.00876 -0.00545 0.01493 0.00526 -0.00157 1.25165 -0.02702 0.00876 -1.78462 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01675 -0.11301 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27291 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45510 0.10524 0.00000 -0.00042 -0.00016 -0.11301 0.00007 0.00000 0.10524 0.97700 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00840 0.03325 -0.00874 0.00373 0.00692 -0.01357 -0.00973 -0.00323 0.03325 0.00241 -0.03758 -0.02730 -0.01021 -0.00186 -0.00116 -0.00046 -0.00874 -0.03758 1.88891 0.01700 -0.00397 0.05856 0.00960 0.00845 0.00373 -0.02730 0.01700 1.89949 0.08653 0.00947 0.03556 0.00086 0.00692 -0.01021 -0.00397 0.08653 1.74694 0.00854 0.00088 0.02902 -0.01357 -0.00186 0.05856 0.00947 0.00854 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00960 0.03556 0.00088 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00845 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47668942821317E+00 -4.21671392146848E-17 -1.92437767932501E-01 6.98473848780566E+00 -2.16876743257702E-16 4.16059038442912E-01 8.73302550522682E+00 -3.19930824135151E+00 3.95320272978707E-01 1.20908677166496E+01 -2.96699361418157E+00 -3.25717721537241E-01 8.73302550522682E+00 3.19930824135151E+00 3.95320272978707E-01 1.20908677166496E+01 2.96699361418157E+00 -3.25717721537240E-01 1.37768403315592E+01 -6.04028440307251E-17 -3.29653957817605E-01 1.71603214973410E+01 1.88324825892547E-16 -4.37238586847851E-01 8.35054094267880E+00 -2.17033529383168E+00 3.92441387656534E+00 7.80721015848853E+00 1.34052337160591E-16 3.04488300449774E+00 8.35054094267880E+00 2.17033529383168E+00 3.92441387656534E+00 Reduced coordinates (xred) 1.69705075956462E-01 1.69705075956462E-01 -6.42092477224373E-03 3.40940886462293E-01 3.40940886462293E-01 1.38823257791633E-02 6.96757329532311E-01 1.55800131981254E-01 1.31903511509729E-02 8.41020666061122E-01 3.39344544350035E-01 -1.08679757068832E-02 1.55800131981254E-01 6.96757329532311E-01 1.31903511509730E-02 3.39344544350035E-01 8.41020666061122E-01 -1.08679757068832E-02 6.72478742545864E-01 6.72478742545864E-01 -1.09993131117676E-02 8.37634112357360E-01 8.37634112357360E-01 -1.45890076767932E-02 5.91095099435936E-01 2.24122488568855E-01 1.30942935720466E-01 3.81087589303395E-01 3.81087589303395E-01 1.01596297453528E-01 2.24122488568855E-01 5.91095099435936E-01 1.30942935720466E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49523E-03 7.55772E-04 (free atoms) 4.53430320178272E-04 5.49597594519898E-21 -7.82923026979794E-04 1.03124697024806E-05 -5.80596800001275E-23 9.96732259486781E-04 5.34592545994788E-04 8.89573866651112E-05 -1.49523113846379E-03 -7.48551776595731E-05 -7.46119048029931E-06 1.22219860864115E-03 5.34592545994788E-04 -8.89573866651112E-05 -1.49523113846379E-03 -7.48551776595731E-05 7.46119048029932E-06 1.22219860864115E-03 6.90663385329592E-04 -4.38584764407557E-20 -4.25502586236270E-04 -8.37849899738076E-04 3.88932023212106E-20 -1.48090284466433E-04 -1.11572652443432E-03 5.18476126191070E-04 1.04421878723868E-03 9.95422036725935E-04 3.22771604066337E-20 -1.18258887663638E-03 -1.11572652443432E-03 -5.18476126191070E-04 1.04421878723868E-03 Reduced forces (fred) -4.64463538203051E-03 -4.64463538203051E-03 2.34645265470539E-02 -1.05634007089397E-04 -1.05634007089397E-04 -2.98724775706925E-02 -4.94989830903280E-03 -6.00211501517959E-03 4.48126949054096E-02 7.22639433033105E-04 8.10892804286797E-04 -3.66297971958523E-02 -6.00211501517959E-03 -4.94989830903280E-03 4.48126949054096E-02 8.10892804286797E-04 7.22639433033105E-04 -3.66297971958523E-02 -7.07469142185633E-03 -7.07469142185633E-03 1.27524882862319E-02 8.58237112953581E-03 8.58237112953580E-03 4.43832700211674E-03 1.44951040249672E-02 8.36240091656443E-03 -3.12956684242817E-02 -1.01964341731987E-02 -1.01964341731987E-02 3.54426771647388E-02 8.36240091656443E-03 1.44951040249672E-02 -3.12956684242817E-02 Scale of Primitive Cell (acell) [bohr] 1.18283230386247E+01 1.18283230386247E+01 2.99704131037897E+01 Real space primitive translations (rprimd) [bohr] 1.02433277514490E+01 -5.91416151931236E+00 0.00000000000000E+00 1.02433277514490E+01 5.91416151931236E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99704131037897E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63125689957963E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280628126554E+01 1.18280628126554E+01 2.99704131037897E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.17775421739676E-06 0.00000000000000E+00 1.66888062099588E-06 0.00000000000000E+00 -5.94117438734904E-05 0.00000000000000E+00 1.66888062099588E-06 0.00000000000000E+00 -3.19231291240919E-06 Total energy (etotal) [Ha]= -8.68409802213040E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.67544E-06 Relative =-3.08085E-08 --- Iteration: ( 41/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841015076367 -8.684E+01 6.477E-07 1.521E-02 8.518E-03 8.403E-03 ETOT 2 -86.840981275773 3.380E-05 8.656E-08 2.016E-03 6.415E-03 2.506E-03 ETOT 3 -86.840977680955 3.595E-06 2.199E-07 3.173E-04 1.205E-03 2.437E-03 ETOT 4 -86.840976708162 9.728E-07 1.049E-07 5.819E-05 6.884E-04 1.809E-03 ETOT 5 -86.840976634156 7.401E-08 2.402E-08 1.418E-05 1.931E-04 1.616E-03 ETOT 6 -86.840976507238 1.269E-07 1.844E-08 7.375E-06 9.786E-05 1.521E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.786E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.75378093E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.03437994E-05 sigma(3 1)= 1.65173724E-06 sigma(3 3)= -3.93792631E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90082846 2 1.20000 2.62837169 3 1.90363 0.91346640 4 1.20000 2.59250071 5 1.90363 0.91346640 6 1.20000 2.59250071 7 1.90363 0.91122940 8 1.20000 2.61245928 9 1.41465 4.67960590 10 1.50737 2.82383682 11 1.41465 4.67960590 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810240852558782 Compensation charge over fine fft grid = 1.810194812875049 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00356 0.04077 38.79156 0.00000 -0.00005 0.00045 0.00000 0.01235 -0.07412 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01409 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01358 0.00000 0.00000 -0.01352 0.00000 0.00000 19.67075 0.00000 0.00000 -0.00062 0.01235 0.00000 -0.01409 0.00011 0.00000 19.53805 0.01733 0.00356 -0.07412 0.00000 0.00011 -0.01358 0.00000 0.01733 19.62490 Atom # 11 0.64662 -1.86279 0.00265 0.00209 0.00077 -0.01885 -0.01485 -0.00547 -1.86279 5.43596 -0.00718 -0.00566 -0.00209 0.05133 0.04050 0.01496 0.00265 -0.00718 -0.36429 -0.00114 -0.00098 1.26550 0.00604 0.00527 0.00209 -0.00566 -0.00114 -0.36179 0.00026 0.00604 1.25206 -0.00156 0.00077 -0.00209 -0.00098 0.00026 -0.36162 0.00527 -0.00156 1.25142 -0.01885 0.05133 1.26550 0.00604 0.00527 -1.85451 -0.03073 -0.02708 -0.01485 0.04050 0.00604 1.25206 -0.00156 -0.03073 -1.78539 0.00875 -0.00547 0.01496 0.00527 -0.00156 1.25142 -0.02708 0.00875 -1.78340 Augmentation waves occupancies Rhoij: Atom # 1 1.16777 -0.00155 0.00000 0.01665 -0.11344 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27242 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01665 -0.00004 0.00000 0.45506 0.10590 0.00000 -0.00042 -0.00016 -0.11344 0.00007 0.00000 0.10590 0.97542 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00836 0.03325 -0.00872 0.00383 0.00695 -0.01356 -0.00972 -0.00323 0.03325 0.00240 -0.03757 -0.02728 -0.01024 -0.00186 -0.00116 -0.00046 -0.00872 -0.03757 1.88874 0.01705 -0.00410 0.05854 0.00959 0.00847 0.00383 -0.02728 0.01705 1.89910 0.08662 0.00946 0.03555 0.00087 0.00695 -0.01024 -0.00410 0.08662 1.74686 0.00856 0.00089 0.02903 -0.01356 -0.00186 0.05854 0.00946 0.00856 0.00223 0.00060 0.00044 -0.00972 -0.00116 0.00959 0.03555 0.00089 0.00060 0.00105 0.00011 -0.00323 -0.00046 0.00847 0.00087 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47610499187612E+00 7.81237595806544E-18 -1.94532100518067E-01 6.98497102387851E+00 1.61942010667015E-16 4.19183964941142E-01 8.73294673152549E+00 -3.19934003970584E+00 3.96086695561764E-01 1.20902037307961E+01 -2.96675635660382E+00 -3.28909778248302E-01 8.73294673152549E+00 3.19934003970584E+00 3.96086695561764E-01 1.20902037307961E+01 2.96675635660382E+00 -3.28909778248302E-01 1.37764370916734E+01 1.21638239762997E-16 -3.36473882648788E-01 1.71608029496781E+01 4.18951254853440E-16 -4.35281794856412E-01 8.35214930937136E+00 -2.17032914456974E+00 3.92727918859559E+00 7.80752234811188E+00 3.91598165574674E-16 3.04800878536124E+00 8.35214930937136E+00 2.17032914456974E+00 3.92727918859559E+00 Reduced coordinates (xred) 1.69673756466489E-01 1.69673756466489E-01 -6.49069797753367E-03 3.40946627101557E-01 3.40946627101557E-01 1.39863626939314E-02 6.96744708420454E-01 1.55791035133109E-01 1.32157063382553E-02 8.40954359827015E-01 3.39326608810911E-01 -1.09743020652215E-02 1.55791035133109E-01 6.96744708420454E-01 1.32157063382553E-02 3.39326608810911E-01 8.40954359827015E-01 -1.09743020652215E-02 6.72447994963154E-01 6.72447994963154E-01 -1.12266836361979E-02 8.37643830453343E-01 8.37643830453343E-01 -1.45234779144809E-02 5.91163360511035E-01 2.24197827486441E-01 1.31036384322905E-01 3.81096557381377E-01 3.81096557381377E-01 1.01698919643401E-01 2.24197827486441E-01 5.91163360511035E-01 1.31036384322905E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52142E-03 8.00330E-04 (free atoms) 5.12598530991229E-04 5.12881660985317E-21 -8.22941958038997E-04 -2.71523729542267E-04 -3.05421936839007E-20 1.04435433530900E-03 6.36746760898896E-04 2.28387011041505E-04 -1.52141750216989E-03 -5.31241596071436E-05 -9.62931602014993E-05 1.31539797756708E-03 6.36746760898896E-04 -2.28387011041505E-04 -1.52141750216989E-03 -5.31241596071436E-05 9.62931602014993E-05 1.31539797756708E-03 7.88808097895976E-04 -6.99649426218143E-21 -2.95698898257095E-04 -1.09359331561806E-03 8.37678789924193E-21 -8.25300788852993E-05 -1.17850092403809E-03 5.55213043375112E-04 8.98836600599949E-04 1.25346706176580E-03 -4.27306691083278E-20 -1.22881755212190E-03 -1.17850092403809E-03 -5.55213043375112E-04 8.98836600599949E-04 Reduced forces (fred) -5.25080115368015E-03 -5.25080115368015E-03 2.46643162655070E-02 2.78135231791460E-03 2.78135231791460E-03 -3.13002458650843E-02 -5.17177318986097E-03 -7.87325298399373E-03 4.55982613097213E-02 -2.53255409627472E-05 1.11367980531881E-03 -3.94236694542017E-02 -7.87325298399373E-03 -5.17177318986097E-03 4.55982613097213E-02 1.11367980531881E-03 -2.53255409627470E-05 -3.94236694542017E-02 -8.08015282926223E-03 -8.08015282926223E-03 8.86236395499155E-03 1.12022190781551E-02 1.12022190781551E-02 2.47350125626698E-03 1.53556434957105E-02 8.78829620535059E-03 -2.69389474818343E-02 -1.28398852046897E-02 -1.28398852046897E-02 3.68287756409480E-02 8.78829620535059E-03 1.53556434957105E-02 -2.69389474818343E-02 Scale of Primitive Cell (acell) [bohr] 1.18285176631250E+01 1.18285176631250E+01 2.99709062401923E+01 Real space primitive translations (rprimd) [bohr] 1.02434962962662E+01 -5.91425883156248E+00 0.00000000000000E+00 1.02434962962662E+01 5.91425883156248E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99709062401923E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63143614980446E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18282574328738E+01 1.18282574328738E+01 2.99709062401923E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.75378092571668E-06 0.00000000000000E+00 1.65173724249613E-06 0.00000000000000E+00 -6.03437994332610E-05 0.00000000000000E+00 1.65173724249613E-06 0.00000000000000E+00 -3.93792631322485E-06 Total energy (etotal) [Ha]= -8.68409765072379E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.71407E-06 Relative = 4.27686E-08 --- Iteration: ( 42/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841026550350 -8.684E+01 1.966E-05 1.405E-02 1.038E-02 1.047E-02 ETOT 2 -86.840985642173 4.091E-05 1.407E-07 1.055E-03 7.687E-03 2.778E-03 ETOT 3 -86.840981628013 4.014E-06 2.993E-07 2.230E-04 1.619E-03 1.160E-03 ETOT 4 -86.840980512419 1.116E-06 1.180E-07 3.574E-05 5.617E-04 1.093E-03 ETOT 5 -86.840980082304 4.301E-07 3.855E-08 1.403E-05 1.354E-04 1.134E-03 ETOT 6 -86.840979815764 2.665E-07 3.347E-08 5.815E-06 1.392E-04 1.132E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.392E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.12224309E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.53277517E-05 sigma(3 1)= 1.68357853E-06 sigma(3 3)= 4.92385431E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89992183 2 1.20000 2.63085795 3 1.90363 0.91364070 4 1.20000 2.59207348 5 1.90363 0.91364070 6 1.20000 2.59207348 7 1.90363 0.91313001 8 1.20000 2.61722095 9 1.41465 4.67938478 10 1.50737 2.82239379 11 1.41465 4.67938478 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810324841280119 Compensation charge over fine fft grid = 1.810316689679980 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04087 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04087 38.79003 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01337 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01395 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01344 0.00000 0.00000 -0.01337 0.00000 0.00000 19.66529 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01395 0.00010 0.00000 19.53261 0.01720 0.00354 -0.07378 0.00000 0.00010 -0.01344 0.00000 0.01720 19.61966 Atom # 11 0.64667 -1.86293 0.00265 0.00209 0.00077 -0.01886 -0.01488 -0.00545 -1.86293 5.43641 -0.00718 -0.00567 -0.00209 0.05134 0.04057 0.01493 0.00265 -0.00718 -0.36437 -0.00114 -0.00098 1.26591 0.00604 0.00526 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00604 1.25247 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36169 0.00526 -0.00157 1.25181 -0.01886 0.05134 1.26591 0.00604 0.00526 -1.85666 -0.03075 -0.02701 -0.01488 0.04057 0.00604 1.25247 -0.00157 -0.03075 -1.78754 0.00877 -0.00545 0.01493 0.00526 -0.00157 1.25181 -0.02701 0.00877 -1.78549 Augmentation waves occupancies Rhoij: Atom # 1 1.16799 -0.00155 0.00000 0.01670 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27302 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45514 0.10514 0.00000 -0.00042 -0.00016 -0.11293 0.00007 0.00000 0.10514 0.97729 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03325 -0.00874 0.00378 0.00693 -0.01357 -0.00973 -0.00323 0.03325 0.00241 -0.03758 -0.02731 -0.01021 -0.00186 -0.00116 -0.00046 -0.00874 -0.03758 1.88886 0.01700 -0.00395 0.05856 0.00960 0.00845 0.00378 -0.02731 0.01700 1.89942 0.08655 0.00947 0.03556 0.00086 0.00693 -0.01021 -0.00395 0.08655 1.74680 0.00854 0.00087 0.02902 -0.01357 -0.00186 0.05856 0.00947 0.00854 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00960 0.03556 0.00087 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00845 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47676610366347E+00 -5.12504227999099E-17 -1.92176353008142E-01 6.98474220476245E+00 -1.99260045045164E-16 4.15661599021702E-01 8.73303423105498E+00 -3.19931016548130E+00 3.95210203833380E-01 1.20909640342301E+01 -2.96702174043267E+00 -3.25306129429573E-01 8.73303423105498E+00 3.19931016548130E+00 3.95210203833380E-01 1.20909640342301E+01 2.96702174043267E+00 -3.25306129429572E-01 1.37768895136855E+01 -5.80638122691307E-17 -3.28804491222505E-01 1.71602915387532E+01 -3.55042450382232E-16 -4.37486852474423E-01 8.35035605464496E+00 -2.17033397696691E+00 3.92406617316731E+00 7.80714449120314E+00 4.08834069141818E-16 3.04449792560730E+00 8.35035605464496E+00 2.17033397696691E+00 3.92406617316731E+00 Reduced coordinates (xred) 1.69709017062977E-01 1.69709017062977E-01 -6.41220983552838E-03 3.40941466485046E-01 3.40941466485046E-01 1.38690809341433E-02 6.96758732701564E-01 1.55800577381450E-01 1.31866939738117E-02 8.41028728647600E-01 3.39347264681861E-01 -1.08542551153398E-02 1.55800577381450E-01 6.96758732701564E-01 1.31866939738117E-02 3.39347264681861E-01 8.41028728647600E-01 -1.08542551153398E-02 6.72481929425502E-01 6.72481929425502E-01 -1.09709824314000E-02 8.37633629276146E-01 8.37633629276146E-01 -1.45973084328018E-02 5.91086654332031E-01 2.24113837105365E-01 1.30931487235486E-01 3.81084829455344E-01 3.81084829455344E-01 1.01583567578670E-01 2.24113837105365E-01 5.91086654332031E-01 1.30931487235486E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13176E-03 6.38971E-04 (free atoms) 3.88347234249815E-04 6.11748655930160E-21 -5.90072640399022E-04 -1.19306150050579E-05 -1.58112507794444E-21 6.92523966170544E-04 5.72919902027745E-04 6.35652746420861E-05 -1.03737163929206E-03 -5.94400120466838E-05 -3.04021730653510E-06 1.01764871846558E-03 5.72919902027745E-04 -6.35652746420861E-05 -1.03737163929206E-03 -5.94400120466838E-05 3.04021730653510E-06 1.01764871846558E-03 6.48631337520783E-04 4.82802258587899E-20 -2.16619834576682E-04 -8.33607965930806E-04 2.32127356342872E-20 -3.97747438433577E-04 -1.13176274257515E-03 5.15710675531760E-04 7.59899098155415E-04 1.04512571435344E-03 1.90489535374250E-20 -9.68436407419148E-04 -1.13176274257515E-03 -5.15710675531761E-04 7.59899098155415E-04 Reduced forces (fred) -3.97796335120537E-03 -3.97796335120537E-03 1.76847001190541E-02 1.22209056900175E-04 1.22209056900175E-04 -2.07552050857709E-02 -5.49266460914411E-03 -6.24453433264867E-03 3.10904202243402E-02 5.90882497946706E-04 6.26843128314924E-04 -3.04993168306086E-02 -6.24453433264867E-03 -5.49266460914411E-03 3.10904202243402E-02 6.26843128314924E-04 5.90882497946706E-04 -3.04993168306086E-02 -6.64413561251525E-03 -6.64413561251525E-03 6.49217833881810E-03 8.53890962852191E-03 8.53890962852191E-03 1.19206411045649E-02 1.46429958224723E-02 8.54301048922722E-03 -2.27744632635919E-02 -1.07055527178698E-02 -1.07055527178698E-02 2.90244052630543E-02 8.54301048922722E-03 1.46429958224723E-02 -2.27744632635919E-02 Scale of Primitive Cell (acell) [bohr] 1.18283092103052E+01 1.18283092103052E+01 2.99703780658179E+01 Real space primitive translations (rprimd) [bohr] 1.02433157761243E+01 -5.91415460515259E+00 0.00000000000000E+00 1.02433157761243E+01 5.91415460515259E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99703780658179E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63124416384647E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280489846401E+01 1.18280489846401E+01 2.99703780658179E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.12224309016778E-06 0.00000000000000E+00 1.68357853169597E-06 0.00000000000000E+00 -5.53277517492806E-05 0.00000000000000E+00 1.68357853169597E-06 0.00000000000000E+00 4.92385431237221E-07 Total energy (etotal) [Ha]= -8.68409798157644E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.30853E-06 Relative =-3.80987E-08 --- Iteration: ( 43/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841556748270 -8.684E+01 1.810E-04 2.208E-01 2.950E-02 2.881E-02 ETOT 2 -86.840985666828 5.711E-04 3.198E-06 1.738E-02 2.463E-02 6.033E-03 ETOT 3 -86.840934921003 5.075E-05 1.331E-05 3.829E-03 4.162E-03 2.083E-03 ETOT 4 -86.840922794617 1.213E-05 1.674E-06 5.756E-04 1.393E-03 1.719E-03 ETOT 5 -86.840919374705 3.420E-06 6.589E-07 1.922E-04 3.623E-04 1.732E-03 ETOT 6 -86.840916816090 2.559E-06 3.497E-07 7.185E-05 3.854E-04 1.830E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.854E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.65520922E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.53925296E-05 sigma(3 1)= 1.88297826E-06 sigma(3 3)= 7.95336348E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90439404 2 1.20000 2.63715047 3 1.90363 0.91577517 4 1.20000 2.58402111 5 1.90363 0.91577517 6 1.20000 2.58402111 7 1.90363 0.91352882 8 1.20000 2.62067769 9 1.41465 4.68246045 10 1.50737 2.82237484 11 1.41465 4.68246045 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810898096217648 Compensation charge over fine fft grid = 1.810892671254454 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04083 0.00000 -0.00003 0.00012 0.00000 -0.00062 0.00347 0.04083 38.78698 0.00000 -0.00006 0.00042 0.00000 0.01248 -0.07212 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00012 0.00042 0.00000 -0.00002 0.07297 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01346 0.00000 0.00000 19.66480 0.00000 0.00000 -0.00062 0.01248 0.00000 -0.01405 0.00010 0.00000 19.53226 0.01656 0.00347 -0.07212 0.00000 0.00010 -0.01354 0.00000 0.01656 19.62039 Atom # 11 0.64679 -1.86334 0.00266 0.00210 0.00076 -0.01888 -0.01492 -0.00543 -1.86334 5.43777 -0.00719 -0.00568 -0.00208 0.05139 0.04066 0.01487 0.00266 -0.00719 -0.36461 -0.00114 -0.00098 1.26723 0.00603 0.00523 0.00210 -0.00568 -0.00114 -0.36212 0.00027 0.00603 1.25378 -0.00159 0.00076 -0.00208 -0.00098 0.00027 -0.36193 0.00523 -0.00159 1.25310 -0.01888 0.05139 1.26723 0.00603 0.00523 -1.86362 -0.03066 -0.02688 -0.01492 0.04066 0.00603 1.25378 -0.00159 -0.03066 -1.79442 0.00888 -0.00543 0.01487 0.00523 -0.00159 1.25310 -0.02688 0.00888 -1.79224 Augmentation waves occupancies Rhoij: Atom # 1 1.16886 -0.00157 0.00000 0.01751 -0.11021 0.00000 -0.00005 0.00021 -0.00157 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27655 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01751 -0.00004 0.00000 0.45600 0.10191 0.00000 -0.00042 -0.00015 -0.11021 0.00006 0.00000 0.10191 0.98784 0.00000 -0.00015 -0.00149 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00149 0.00000 0.00000 0.00000 Atom # 11 2.00869 0.03331 -0.00846 0.00320 0.00700 -0.01356 -0.00978 -0.00321 0.03331 0.00241 -0.03762 -0.02733 -0.01015 -0.00186 -0.00117 -0.00046 -0.00846 -0.03762 1.88923 0.01651 -0.00353 0.05865 0.00955 0.00842 0.00320 -0.02733 0.01651 1.90108 0.08641 0.00941 0.03561 0.00083 0.00700 -0.01015 -0.00353 0.08641 1.74705 0.00852 0.00084 0.02904 -0.01356 -0.00186 0.05865 0.00941 0.00852 0.00224 0.00060 0.00044 -0.00978 -0.00117 0.00955 0.03561 0.00084 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00083 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48040616755836E+00 -1.10080629787246E-16 -1.81846894839130E-01 6.97998922093083E+00 5.63702978533953E-18 3.99901900836899E-01 8.73274250600683E+00 -3.19693941303349E+00 3.89904922149892E-01 1.20957969638278E+01 -2.96916548891017E+00 -3.07084194094143E-01 8.73274250600683E+00 3.19693941303349E+00 3.89904922149898E-01 1.20957969638278E+01 2.96916548891017E+00 -3.07084194094138E-01 1.37792912939755E+01 -1.59305305930879E-16 -2.95840209393182E-01 1.71581605210212E+01 -6.24829229674815E-17 -4.42350706323172E-01 8.34504739558818E+00 -2.17138494651542E+00 3.90704714928581E+00 7.80386334463665E+00 1.12917368402408E-15 3.02948064112494E+00 8.34504739558818E+00 2.17138494651542E+00 3.90704714928581E+00 Reduced coordinates (xred) 1.69895634867595E-01 1.69895634867595E-01 -6.06787346882160E-03 3.40727387255191E-01 3.40727387255191E-01 1.33439404415796E-02 6.96580708162219E-01 1.55994974539841E-01 1.30103609114099E-02 8.41490142927554E-01 3.39419788536407E-01 -1.02467959966361E-02 1.55994974539841E-01 6.96580708162219E-01 1.30103609114101E-02 3.39419788536407E-01 8.41490142927554E-01 -1.02467959966360E-02 6.72634551747686E-01 6.72634551747686E-01 -9.87160632671544E-03 8.37573672306200E-01 8.37573672306200E-01 -1.47603736494229E-02 5.90947466897742E-01 2.23777629551709E-01 1.30370484244777E-01 3.80944709762748E-01 3.80944709762748E-01 1.01087814685275E-01 2.23777629551709E-01 5.90947466897742E-01 1.30370484244777E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82992E-03 9.06586E-04 (free atoms) -8.24047717254301E-04 -1.29412358043968E-20 -9.42122738112528E-04 1.82991547724976E-03 -4.10059231957203E-20 9.73181352403429E-04 6.80036806140563E-04 -1.21127886137062E-03 -1.10684918648606E-03 -4.89708696641429E-04 8.55696184081306E-04 8.70867927153472E-04 6.80036806140563E-04 1.21127886137062E-03 -1.10684918648606E-03 -4.89708696641429E-04 -8.55696184081306E-04 8.70867927153472E-04 -2.42728955864514E-06 -5.94900104818672E-23 -1.24604620362506E-03 4.08524110289493E-04 -1.41826540254183E-20 -3.55780891218725E-04 -1.14770973542489E-03 9.45662287066037E-04 1.45303501405878E-03 5.02798671125209E-04 -8.90294616929057E-21 -8.63339028899501E-04 -1.14770973542489E-03 -9.45662287066037E-04 1.45303501405878E-03 Reduced forces (fred) 8.44053692059067E-03 8.44053692059067E-03 2.82342892223119E-02 -1.87434159744422E-02 -1.87434159744422E-02 -2.91650786654055E-02 -1.41287788770359E-02 1.97848302493335E-04 3.31709434370913E-02 1.00764302185162E-02 -4.44763697543645E-05 -2.60988679446876E-02 1.97848302493335E-04 -1.41287788770359E-02 3.31709434370913E-02 -4.44763697543645E-05 1.00764302185162E-02 -2.60988679446876E-02 2.48621854144232E-05 2.48621854144232E-05 3.73425111976351E-02 -4.18442131887590E-03 -4.18442131887590E-03 1.06623268668435E-02 1.73482335080235E-02 6.16323601768035E-03 -4.35457177472153E-02 -5.15005461261001E-03 -5.15005461261001E-03 2.58732358882384E-02 6.16323601768035E-03 1.73482335080235E-02 -4.35457177472153E-02 Scale of Primitive Cell (acell) [bohr] 1.18276869484191E+01 1.18276869484191E+01 2.99688013887418E+01 Real space primitive translations (rprimd) [bohr] 1.02427768973310E+01 -5.91384347420956E+00 0.00000000000000E+00 1.02427768973310E+01 5.91384347420956E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99688013887418E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63067109817863E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18274267364439E+01 1.18274267364439E+01 2.99688013887418E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.65520921682021E-06 0.00000000000000E+00 1.88297825525295E-06 0.00000000000000E+00 -4.53925296152091E-05 0.00000000000000E+00 1.88297825525295E-06 0.00000000000000E+00 7.95336348132540E-06 Total energy (etotal) [Ha]= -8.68409168160903E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.29997E-05 Relative = 7.25460E-07 --- Iteration: ( 44/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841737513874 -8.684E+01 1.407E-05 3.029E-01 3.241E-02 3.338E-02 ETOT 2 -86.841081381193 6.561E-04 2.410E-06 4.869E-02 2.638E-02 8.216E-03 ETOT 3 -86.840999796823 8.158E-05 4.420E-06 5.672E-03 4.565E-03 6.688E-03 ETOT 4 -86.840979514792 2.028E-05 2.172E-06 1.376E-03 2.679E-03 4.069E-03 ETOT 5 -86.840977112196 2.403E-06 3.739E-07 2.904E-04 9.105E-04 3.159E-03 ETOT 6 -86.840974218482 2.894E-06 3.513E-07 1.569E-04 3.810E-04 2.778E-03 ETOT 7 -86.840973189969 1.029E-06 2.106E-07 7.341E-05 3.149E-04 2.463E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.149E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.71146022E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.71874660E-05 sigma(3 1)= 1.74350788E-06 sigma(3 3)= -1.06634706E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90009935 2 1.20000 2.63121983 3 1.90363 0.91387073 4 1.20000 2.59154627 5 1.90363 0.91387073 6 1.20000 2.59154627 7 1.90363 0.91340210 8 1.20000 2.61485467 9 1.41465 4.68091983 10 1.50737 2.82222179 11 1.41465 4.68091983 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810583947886229 Compensation charge over fine fft grid = 1.810483344183782 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33766 0.04049 0.00000 -0.00003 0.00012 0.00000 -0.00063 0.00354 0.04049 38.79321 0.00000 -0.00005 0.00044 0.00000 0.01253 -0.07376 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01393 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01451 0.00010 0.00012 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01400 0.00000 0.00000 -0.01393 0.00000 0.00000 19.68375 0.00000 0.00000 -0.00063 0.01253 0.00000 -0.01451 0.00010 0.00000 19.55107 0.01712 0.00354 -0.07376 0.00000 0.00010 -0.01400 0.00000 0.01712 19.63821 Atom # 11 0.64661 -1.86275 0.00266 0.00209 0.00077 -0.01886 -0.01485 -0.00545 -1.86275 5.43580 -0.00718 -0.00566 -0.00209 0.05135 0.04047 0.01493 0.00266 -0.00718 -0.36428 -0.00114 -0.00098 1.26545 0.00604 0.00526 0.00209 -0.00566 -0.00114 -0.36179 0.00026 0.00604 1.25201 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36161 0.00526 -0.00157 1.25135 -0.01886 0.05135 1.26545 0.00604 0.00526 -1.85422 -0.03073 -0.02703 -0.01485 0.04047 0.00604 1.25201 -0.00157 -0.03073 -1.78507 0.00877 -0.00545 0.01493 0.00526 -0.00157 1.25135 -0.02703 0.00877 -1.78299 Augmentation waves occupancies Rhoij: Atom # 1 1.16779 -0.00155 0.00000 0.01706 -0.11274 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27345 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01706 -0.00004 0.00000 0.45518 0.10484 0.00000 -0.00042 -0.00016 -0.11274 0.00007 0.00000 0.10484 0.97834 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03331 -0.00866 0.00354 0.00693 -0.01356 -0.00972 -0.00323 0.03331 0.00241 -0.03759 -0.02725 -0.01021 -0.00186 -0.00116 -0.00046 -0.00866 -0.03759 1.88909 0.01690 -0.00395 0.05859 0.00958 0.00845 0.00354 -0.02725 0.01690 1.89990 0.08653 0.00945 0.03559 0.00086 0.00693 -0.01021 -0.00395 0.08653 1.74719 0.00855 0.00087 0.02905 -0.01356 -0.00186 0.05859 0.00945 0.00855 0.00224 0.00060 0.00044 -0.00972 -0.00116 0.00958 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00323 -0.00046 0.00845 0.00086 0.02905 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710881509691E+00 -5.13650355167223E-17 -1.91103739836172E-01 6.98346369989294E+00 -2.16776875325986E-16 4.13976643647491E-01 8.73295542887485E+00 -3.19867503279513E+00 3.94421164479584E-01 1.20917235498700E+01 -2.96738295703748E+00 -3.22945730470464E-01 8.73295542887485E+00 3.19867503279513E+00 3.94421164479586E-01 1.20917235498700E+01 2.96738295703748E+00 -3.22945730470462E-01 1.37772326951826E+01 -1.02604200147429E-16 -3.25458524260856E-01 1.71600884084340E+01 2.13328270817012E-16 -4.36950679115287E-01 8.35031688062667E+00 -2.17057272736968E+00 3.92163916283364E+00 7.80668378505480E+00 -2.04304501380846E-16 3.04294202617567E+00 8.35031688062667E+00 2.17057272736968E+00 3.92163916283364E+00 Reduced coordinates (xred) 1.69725703578842E-01 1.69725703578842E-01 -6.37641914624051E-03 3.40878975295629E-01 3.40878975295629E-01 1.38128568227560E-02 6.96701017698747E-01 1.55850388258412E-01 1.31603634079905E-02 8.41096132424974E-01 3.39353716065220E-01 -1.07754947168162E-02 1.55850388258412E-01 6.96701017698747E-01 1.31603634079906E-02 3.39353716065220E-01 8.41096132424974E-01 -1.07754947168162E-02 6.72498514399848E-01 6.72498514399848E-01 -1.08593372750484E-02 8.37623506618792E-01 8.37623506618792E-01 -1.45794147129828E-02 5.91104780460208E-01 2.24091684785383E-01 1.30850474532712E-01 3.81062246968832E-01 3.81062246968832E-01 1.01531627864741E-01 2.24091684785383E-01 5.91104780460208E-01 1.30850474532712E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46272E-03 1.10119E-03 (free atoms) 1.64508470751747E-04 1.05474959806400E-20 -1.42445736226023E-03 4.70478194689045E-04 -2.32673498871299E-20 1.86434058414926E-03 6.20838320609258E-04 -2.32846232584401E-04 -2.46271584631131E-03 -2.42046218195235E-04 1.98095618661645E-04 1.69495096953271E-03 6.20838320609258E-04 2.32846232584401E-04 -2.46271584631131E-03 -2.42046218195235E-04 -1.98095618661645E-04 1.69495096953271E-03 5.99756263372996E-04 -4.23537734175326E-20 -1.17761673242556E-03 -6.20723723602769E-04 2.73912729750584E-20 4.88331975231296E-04 -1.12998228737825E-03 6.63794725276448E-04 1.72460215041554E-03 8.88361164717434E-04 3.13006464612876E-20 -1.66427301196864E-03 -1.12998228737825E-03 -6.63794725276448E-04 1.72460215041554E-03 Reduced forces (fred) -1.68511263099079E-03 -1.68511263099079E-03 4.26915362559874E-02 -4.81925790722747E-03 -4.81925790722747E-03 -5.58750059850345E-02 -7.73653349821397E-03 -4.98235557881749E-03 7.38085432576020E-02 3.65092486472661E-03 1.30778805383005E-03 -5.07983339375709E-02 -4.98235557881749E-03 -7.73653349821397E-03 7.38085432576020E-02 1.30778805383005E-03 3.65092486472661E-03 -5.07983339375709E-02 -6.14349431556517E-03 -6.14349431556517E-03 3.52936274261179E-02 6.35827068490062E-03 6.35827068490062E-03 -1.46354975430540E-02 1.55005538603445E-02 7.64898265355856E-03 -5.16869912587584E-02 -9.09976618654540E-03 -9.09976618654540E-03 4.98789037234380E-02 7.64898265355856E-03 1.55005538603445E-02 -5.16869912587584E-02 Scale of Primitive Cell (acell) [bohr] 1.18283121389914E+01 1.18283121389914E+01 2.99703854864756E+01 Real space primitive translations (rprimd) [bohr] 1.02433183123666E+01 -5.91415606949571E+00 0.00000000000000E+00 1.02433183123666E+01 5.91415606949571E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99703854864756E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63124686113243E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280519132619E+01 1.18280519132619E+01 2.99703854864756E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.71146022071640E-05 0.00000000000000E+00 1.74350788157983E-06 0.00000000000000E+00 -6.71874659926351E-05 0.00000000000000E+00 1.74350788157983E-06 0.00000000000000E+00 -1.06634705570867E-05 Total energy (etotal) [Ha]= -8.68409731899688E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.63739E-05 Relative =-6.49162E-07 --- Iteration: ( 45/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841282388841 -8.684E+01 3.616E+02 9.931E-02 1.904E-02 1.855E-02 ETOT 2 -86.840994839338 2.875E-04 8.450E+00 7.638E-03 1.375E-02 4.805E-03 ETOT 3 -86.840974898586 1.994E-05 6.509E+00 1.439E-03 2.822E-03 1.982E-03 ETOT 4 -86.840971118291 3.780E-06 2.407E+00 1.131E-04 1.296E-03 9.742E-04 ETOT 5 -86.840970591260 5.270E-07 1.417E+00 4.195E-05 2.162E-04 9.848E-04 ETOT 6 -86.840970303507 2.878E-07 1.701E-02 1.591E-05 2.209E-04 1.012E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.209E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.01309966E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.00996256E-05 sigma(3 1)= 1.75339925E-06 sigma(3 3)= -3.01227618E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89932510 2 1.20000 2.62979442 3 1.90363 0.91407711 4 1.20000 2.59249102 5 1.90363 0.91407711 6 1.20000 2.59249102 7 1.90363 0.91303939 8 1.20000 2.62083118 9 1.41465 4.67691076 10 1.50737 2.82139741 11 1.41465 4.67691076 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810341320540825 Compensation charge over fine fft grid = 1.810318475058148 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04092 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00357 0.04092 38.79100 0.00000 -0.00005 0.00046 0.00000 0.01197 -0.07439 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01329 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01386 0.00010 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01335 0.00000 0.00000 -0.01329 0.00000 0.00000 19.66395 0.00000 0.00000 -0.00060 0.01197 0.00000 -0.01386 0.00010 0.00000 19.53112 0.01723 0.00357 -0.07439 0.00000 0.00010 -0.01335 0.00000 0.01723 19.61787 Atom # 11 0.64663 -1.86281 0.00265 0.00210 0.00076 -0.01886 -0.01491 -0.00540 -1.86281 5.43601 -0.00718 -0.00568 -0.00207 0.05134 0.04066 0.01479 0.00265 -0.00718 -0.36430 -0.00115 -0.00097 1.26556 0.00608 0.00522 0.00210 -0.00568 -0.00115 -0.36181 0.00026 0.00608 1.25213 -0.00156 0.00076 -0.00207 -0.00097 0.00026 -0.36163 0.00522 -0.00156 1.25146 -0.01886 0.05134 1.26556 0.00608 0.00522 -1.85484 -0.03093 -0.02681 -0.01491 0.04066 0.00608 1.25213 -0.00156 -0.03093 -1.78571 0.00874 -0.00540 0.01479 0.00522 -0.00156 1.25146 -0.02681 0.00874 -1.78360 Augmentation waves occupancies Rhoij: Atom # 1 1.16771 -0.00154 0.00000 0.01635 -0.11401 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27174 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01635 -0.00004 0.00000 0.45444 0.10511 0.00000 -0.00042 -0.00016 -0.11401 0.00007 0.00000 0.10511 0.97336 0.00000 -0.00015 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03327 -0.00907 0.00396 0.00676 -0.01358 -0.00975 -0.00320 0.03327 0.00241 -0.03757 -0.02738 -0.01011 -0.00186 -0.00117 -0.00046 -0.00907 -0.03757 1.88915 0.01729 -0.00379 0.05857 0.00966 0.00839 0.00396 -0.02738 0.01729 1.89952 0.08622 0.00953 0.03558 0.00085 0.00676 -0.01011 -0.00379 0.08622 1.74673 0.00849 0.00087 0.02901 -0.01358 -0.00186 0.05857 0.00953 0.00849 0.00224 0.00061 0.00044 -0.00975 -0.00117 0.00966 0.03558 0.00087 0.00061 0.00106 0.00011 -0.00320 -0.00046 0.00839 0.00085 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47591594327284E+00 8.50730884852273E-17 -1.92800538305518E-01 6.98926513060850E+00 -5.67667048626464E-17 4.16821893361760E-01 8.73387478017711E+00 -3.20201690870602E+00 3.97256610507611E-01 1.20892357415795E+01 -2.96592680113999E+00 -3.28682016223005E-01 8.73387478017711E+00 3.20201690870602E+00 3.97256610507610E-01 1.20892357415795E+01 2.96592680113999E+00 -3.28682016223005E-01 1.37763306747254E+01 1.63926612641082E-16 -3.29795751546806E-01 1.71604260580690E+01 -2.98452950848205E-16 -4.42749978988447E-01 8.34773412990219E+00 -2.16933186956375E+00 3.92798116462600E+00 7.80886557355795E+00 -2.28571761359006E-16 3.04484526600443E+00 8.34773412990219E+00 2.16933186956375E+00 3.92798116462599E+00 Reduced coordinates (xred) 1.69670752401249E-01 1.69670752401249E-01 -6.43315918156150E-03 3.41168743086913E-01 3.41168743086913E-01 1.39080607031651E-02 6.97041882319435E-01 1.55615736285481E-01 1.32552275724113E-02 8.40867822815398E-01 3.39361939759653E-01 -1.09671049109236E-02 1.55615736285481E-01 6.97041882319435E-01 1.32552275724112E-02 3.39361939759653E-01 8.40867822815398E-01 -1.09671049109236E-02 6.72467467296743E-01 6.72467467296743E-01 -1.10042668228514E-02 8.37656159791094E-01 8.37656159791094E-01 -1.47732009334549E-02 5.90885212278024E-01 2.24074846469813E-01 1.31064613803991E-01 3.81176104051083E-01 3.81176104051083E-01 1.01597093304743E-01 2.24074846469813E-01 5.90885212278024E-01 1.31064613803991E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01215E-03 5.77416E-04 (free atoms) 1.01214516944825E-03 6.84934373823551E-21 -3.25511700006479E-04 -7.05807143972621E-04 -3.62518566169934E-20 3.01187709989811E-04 2.71270823243774E-04 6.28622891577271E-04 -8.28777389675676E-04 2.75702258556746E-04 -4.17695280405952E-04 9.10977362838629E-04 2.71270823243774E-04 -6.28622891577271E-04 -8.28777389675676E-04 2.75702258556746E-04 4.17695280405952E-04 9.10977362838629E-04 7.86053676896011E-04 -1.66291998755223E-20 -9.46229934487915E-05 -9.63458805419938E-04 -2.69936946536084E-20 -3.94392132336274E-04 -8.59912377814312E-04 -1.14544914647561E-04 5.83209662317884E-04 4.96945695075882E-04 4.37828612798172E-20 -8.17480155159941E-04 -8.59912377814312E-04 1.14544914647561E-04 5.83209662317884E-04 Reduced forces (fred) -1.03675249906120E-02 -1.03675249906120E-02 9.75552278666921E-03 7.22966766484453E-03 7.22966766484453E-03 -9.02653750329662E-03 9.39042368884306E-04 -6.49636186038933E-03 2.48382983158404E-02 -5.29431885802997E-03 -3.53784085766922E-04 -2.73018156371497E-02 -6.49636186038933E-03 9.39042368884306E-04 2.48382983158404E-02 -3.53784085766922E-04 -5.29431885802997E-03 -2.73018156371497E-02 -8.05164257576244E-03 -8.05164257576244E-03 2.83583284015341E-03 9.86882469444723E-03 9.86882469444723E-03 1.18198560414664E-02 8.13076272969766E-03 9.48560957702659E-03 -1.74786809507447E-02 -5.09027466433970E-03 -5.09027466433970E-03 2.44997223791156E-02 9.48560957702659E-03 8.13076272969766E-03 -1.74786809507447E-02 Scale of Primitive Cell (acell) [bohr] 1.18280837826595E+01 1.18280837826595E+01 2.99698068809049E+01 Real space primitive translations (rprimd) [bohr] 1.02431205557831E+01 -5.91404189132975E+00 0.00000000000000E+00 1.02431205557831E+01 5.91404189132975E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698068809049E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103655161529E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278235619538E+01 1.18278235619538E+01 2.99698068809049E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.01309966318364E-06 0.00000000000000E+00 1.75339925275647E-06 0.00000000000000E+00 -6.00996255881384E-05 0.00000000000000E+00 1.75339925275647E-06 0.00000000000000E+00 -3.01227618246498E-06 Total energy (etotal) [Ha]= -8.68409703035067E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.88646E-06 Relative = 3.32385E-08 --- Iteration: ( 46/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841072193263 -8.684E+01 1.435E-06 2.502E-02 9.209E-03 1.012E-02 ETOT 2 -86.840987989021 8.420E-05 8.684E-08 2.283E-03 6.835E-03 3.800E-03 ETOT 3 -86.840981517791 6.471E-06 2.218E-07 5.477E-04 2.089E-03 2.573E-03 ETOT 4 -86.840980183183 1.335E-06 2.388E-07 1.080E-04 5.832E-04 1.990E-03 ETOT 5 -86.840980062505 1.207E-07 1.399E-08 2.169E-05 1.929E-04 1.797E-03 ETOT 6 -86.840979925692 1.368E-07 6.589E-09 9.091E-06 8.568E-05 1.739E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.568E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.69619338E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.59758293E-05 sigma(3 1)= 1.75999278E-06 sigma(3 3)= -5.55560590E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89938644 2 1.20000 2.63212403 3 1.90363 0.91368551 4 1.20000 2.59134254 5 1.90363 0.91368551 6 1.20000 2.59134254 7 1.90363 0.91344216 8 1.20000 2.62193505 9 1.41465 4.67857299 10 1.50737 2.82067887 11 1.41465 4.67857299 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810463934859698 Compensation charge over fine fft grid = 1.810423561830744 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04085 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04085 38.79028 0.00000 -0.00005 0.00045 0.00000 0.01237 -0.07389 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01341 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01398 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01347 0.00000 0.00000 -0.01341 0.00000 0.00000 19.66649 0.00000 0.00000 -0.00062 0.01237 0.00000 -0.01398 0.00010 0.00000 19.53377 0.01713 0.00354 -0.07389 0.00000 0.00010 -0.01347 0.00000 0.01713 19.62080 Atom # 11 0.64667 -1.86294 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86294 5.43646 -0.00718 -0.00567 -0.00208 0.05134 0.04059 0.01486 0.00265 -0.00718 -0.36439 -0.00114 -0.00098 1.26600 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00606 1.25256 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25189 -0.01886 0.05134 1.26600 0.00606 0.00524 -1.85713 -0.03080 -0.02692 -0.01489 0.04059 0.00606 1.25256 -0.00157 -0.03080 -1.78799 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25189 -0.02692 0.00877 -1.78588 Augmentation waves occupancies Rhoij: Atom # 1 1.16797 -0.00155 0.00000 0.01688 -0.11312 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27306 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01688 -0.00004 0.00000 0.45499 0.10472 0.00000 -0.00042 -0.00015 -0.11312 0.00007 0.00000 0.10472 0.97696 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03328 -0.00882 0.00372 0.00688 -0.01357 -0.00974 -0.00321 0.03328 0.00241 -0.03758 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00882 -0.03758 1.88908 0.01704 -0.00384 0.05858 0.00961 0.00843 0.00372 -0.02733 0.01704 1.89976 0.08639 0.00948 0.03558 0.00085 0.00688 -0.01016 -0.00384 0.08639 1.74694 0.00852 0.00087 0.02903 -0.01357 -0.00186 0.05858 0.00948 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00961 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47686803348918E+00 1.27365298965408E-17 -1.91186273943610E-01 6.98584504769536E+00 -9.04521466783916E-18 4.14159590665566E-01 8.73336313798424E+00 -3.20004485928460E+00 3.95388430701537E-01 1.20909444983484E+01 -2.96687528710434E+00 -3.24310154702043E-01 8.73336313798424E+00 3.20004485928460E+00 3.95388430701538E-01 1.20909444983484E+01 2.96687528710434E+00 -3.24310154702042E-01 1.37769886001745E+01 1.99602051829167E-16 -3.25261838399365E-01 1.71601132754049E+01 2.56028560775291E-16 -4.40029487648422E-01 8.34872627394637E+00 -2.17011798761189E+00 3.92342023691699E+00 7.80736916310423E+00 -1.60727597712830E-16 3.04282744101740E+00 8.34872627394637E+00 2.17011798761189E+00 3.92342023691699E+00 Reduced coordinates (xred) 1.69716028923976E-01 1.69716028923976E-01 -6.37925112601015E-03 3.40999390472487E-01 3.40999390472487E-01 1.38191303204145E-02 6.96845262059261E-01 1.55756387847068E-01 1.31927990421954E-02 8.41025484961747E-01 3.39362764712834E-01 -1.08211529880526E-02 1.55756387847068E-01 6.96845262059261E-01 1.31927990421954E-02 3.39362764712834E-01 8.41025484961747E-01 -1.08211529880526E-02 6.72494835360791E-01 6.72494835360791E-01 -1.08529075129592E-02 8.37634978646188E-01 8.37634978646188E-01 -1.46823228815412E-02 5.90995931966981E-01 2.24055232552206E-01 1.30911505558950E-01 3.81100369051348E-01 3.81100369051348E-01 1.01529047974909E-01 2.24055232552206E-01 5.90995931966981E-01 1.30911505558950E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73878E-03 8.08033E-04 (free atoms) 4.55236154381859E-04 1.30319198087717E-20 -1.08920211080087E-03 -7.20068717847477E-05 -2.81348914472252E-21 1.12504562390787E-03 4.56961603612307E-04 1.53684725850997E-04 -1.73878359928941E-03 5.27542770361685E-05 -9.46696474369115E-05 1.54322780349788E-03 4.56961603612307E-04 -1.53684725850997E-04 -1.73878359928941E-03 5.27542770361685E-05 9.46696474369115E-05 1.54322780349788E-03 6.05455884088198E-04 1.89788962784800E-22 -8.93620135795804E-04 -7.36249639578106E-04 4.74903309791290E-20 2.45918750586117E-04 -9.78481726786632E-04 2.89700688462799E-04 1.03295347152155E-03 6.85096165169110E-04 -1.37300307954012E-20 -1.06293747935735E-03 -9.78481726786632E-04 -2.89700688462799E-04 1.03295347152155E-03 Reduced forces (fred) -4.66307172897569E-03 -4.66307172897569E-03 3.26434073564643E-02 7.37580275378969E-04 7.37580275378969E-04 -3.37176381055933E-02 -3.77184151520288E-03 -5.58965016124494E-03 5.21113765512344E-02 -1.10025644739777E-03 1.95119790066959E-05 -4.62505657433608E-02 -5.58965016124494E-03 -3.77184151520288E-03 5.21113765512344E-02 1.95119790066959E-05 -1.10025644739777E-03 -4.62505657433608E-02 -6.20180139265794E-03 -6.20180139265794E-03 2.67818119570780E-02 7.54154705582852E-03 7.54154705582852E-03 -7.37018949226312E-03 1.17360911458875E-02 8.30946294106126E-03 -3.09576345994766E-02 -7.01757215168374E-03 -7.01757215168374E-03 3.18562558675199E-02 8.30946294106126E-03 1.17360911458875E-02 -3.09576345994766E-02 Scale of Primitive Cell (acell) [bohr] 1.18281672819230E+01 1.18281672819230E+01 2.99700184499847E+01 Real space primitive translations (rprimd) [bohr] 1.02431928661453E+01 -5.91408364096150E+00 0.00000000000000E+00 1.02431928661453E+01 5.91408364096150E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99700184499847E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63111345105827E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279070593803E+01 1.18279070593803E+01 2.99700184499847E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.69619337677260E-06 0.00000000000000E+00 1.75999278158940E-06 0.00000000000000E+00 -5.59758293329541E-05 0.00000000000000E+00 1.75999278158940E-06 0.00000000000000E+00 -5.55560589623899E-08 Total energy (etotal) [Ha]= -8.68409799256925E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.62219E-06 Relative =-1.10802E-07 --- Iteration: ( 47/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840991847837 -8.684E+01 3.416E-07 4.181E-03 4.323E-03 3.198E-03 ETOT 2 -86.840980352978 1.149E-05 1.713E-08 3.451E-04 3.451E-03 1.485E-03 ETOT 3 -86.840979364554 9.884E-07 3.643E-08 8.007E-05 6.527E-04 1.269E-03 ETOT 4 -86.840979114192 2.504E-07 1.516E-08 1.354E-05 1.633E-04 1.370E-03 ETOT 5 -86.840979053867 6.032E-08 7.803E-09 3.968E-06 5.952E-05 1.386E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.952E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.84688675E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.69206060E-05 sigma(3 1)= 1.75774498E-06 sigma(3 3)= -1.07496902E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90028016 2 1.20000 2.63221702 3 1.90363 0.91397352 4 1.20000 2.59092979 5 1.90363 0.91397352 6 1.20000 2.59092979 7 1.90363 0.91412663 8 1.20000 2.62311583 9 1.41465 4.68060271 10 1.50737 2.82315830 11 1.41465 4.68060271 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810510452557133 Compensation charge over fine fft grid = 1.810502584772869 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04080 38.79022 0.00000 -0.00005 0.00044 0.00000 0.01231 -0.07362 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66832 0.00000 0.00000 -0.00062 0.01231 0.00000 -0.01405 0.00010 0.00000 19.53561 0.01704 0.00353 -0.07362 0.00000 0.00010 -0.01354 0.00000 0.01704 19.62279 Atom # 11 0.64667 -1.86295 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86295 5.43648 -0.00718 -0.00567 -0.00208 0.05136 0.04059 0.01487 0.00266 -0.00718 -0.36439 -0.00114 -0.00098 1.26602 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00605 1.25258 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25191 -0.01886 0.05136 1.26602 0.00605 0.00524 -1.85723 -0.03077 -0.02693 -0.01489 0.04059 0.00605 1.25258 -0.00157 -0.03077 -1.78807 0.00878 -0.00543 0.01487 0.00524 -0.00157 1.25191 -0.02693 0.00878 -1.78598 Augmentation waves occupancies Rhoij: Atom # 1 1.16808 -0.00155 0.00000 0.01687 -0.11271 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27364 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01687 -0.00004 0.00000 0.45511 0.10427 0.00000 -0.00042 -0.00015 -0.11271 0.00007 0.00000 0.10427 0.97842 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03328 -0.00879 0.00364 0.00690 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03759 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00879 -0.03759 1.88915 0.01699 -0.00381 0.05859 0.00960 0.00843 0.00364 -0.02733 0.01699 1.89994 0.08639 0.00947 0.03558 0.00085 0.00690 -0.01017 -0.00381 0.08639 1.74691 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05859 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47725220460647E+00 4.32824009764090E-17 -1.89954844200019E-01 6.98515783628338E+00 5.08352590398316E-19 4.11945117793346E-01 8.73325246784921E+00 -3.19959579520815E+00 3.94563056095575E-01 1.20917219398213E+01 -2.96716648562015E+00 -3.21646047616422E-01 8.73325246784921E+00 3.19959579520815E+00 3.94563056095577E-01 1.20917219398213E+01 2.96716648562015E+00 -3.21646047616421E-01 1.37772100851570E+01 -2.20551099041320E-16 -3.21326324451091E-01 1.71599410926519E+01 2.18450013324051E-16 -4.40340941681331E-01 8.34822429779557E+00 -2.17026366612872E+00 3.92107677293720E+00 7.80667302406175E+00 2.20105845826605E-16 3.04113539160126E+00 8.34822429779557E+00 2.17026366612872E+00 3.92107677293721E+00 Reduced coordinates (xred) 1.69735760341163E-01 1.69735760341163E-01 -6.33819895843059E-03 3.40967812134517E-01 3.40967812134517E-01 1.37453199865702E-02 6.96805912932479E-01 1.55789849847106E-01 1.31653349600648E-02 8.41092904006594E-01 3.39378052095231E-01 -1.07323224768043E-02 1.55789849847106E-01 6.96805912932479E-01 1.31653349600648E-02 3.39378052095231E-01 8.41092904006594E-01 -1.07323224768043E-02 6.72509525218263E-01 6.72509525218263E-01 -1.07216543148944E-02 8.37631404737430E-01 8.37631404737430E-01 -1.46927998055165E-02 5.90987153662269E-01 2.24019705378758E-01 1.30834066500498E-01 3.81068586201078E-01 3.81068586201078E-01 1.01473175125752E-01 2.24019705378758E-01 5.90987153662269E-01 1.30834066500498E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38609E-03 7.10424E-04 (free atoms) 3.64943320724118E-04 -1.76323581328114E-21 -8.12550131698844E-04 1.72976672514330E-04 -6.37673104122620E-22 9.32518038731359E-04 4.87565566222908E-04 -3.12573922303898E-05 -1.38609043452845E-03 -8.14100722450942E-05 6.09489333819545E-05 1.17718251206912E-03 4.87565566222908E-04 3.12573922303898E-05 -1.38609043452845E-03 -8.14100722450942E-05 -6.09489333819545E-05 1.17718251206912E-03 5.93323246969657E-04 2.43243720018276E-20 -6.63118537139979E-04 -6.11304244366198E-04 5.20380769354390E-20 -1.18954556637854E-04 -1.02838047732765E-03 3.92551717813704E-04 1.10535467516171E-03 7.24510970857764E-04 -3.36228835980370E-20 -1.13078831865945E-03 -1.02838047732765E-03 -3.92551717813704E-04 1.10535467516171E-03 Reduced forces (fred) -3.73816326033388E-03 -3.73816326033388E-03 2.43520019936037E-02 -1.77182319929809E-03 -1.77182319929809E-03 -2.79474216449626E-02 -5.17905709266056E-03 -4.80934156081786E-03 4.15409163178402E-02 1.19434927294834E-03 4.73439250945726E-04 -3.52799781360043E-02 -4.80934156081786E-03 -5.17905709266056E-03 4.15409163178402E-02 4.73439250945726E-04 1.19434927294834E-03 -3.52799781360043E-02 -6.07748940006125E-03 -6.07748940006125E-03 1.98735601761165E-02 6.26167116209087E-03 6.26167116209087E-03 3.56504969648680E-03 1.28554091207844E-02 8.21226851399517E-03 -3.31273089537245E-02 -7.42126280759285E-03 -7.42126280759285E-03 3.38895513225328E-02 8.21226851399517E-03 1.28554091207844E-02 -3.31273089537245E-02 Scale of Primitive Cell (acell) [bohr] 1.18280990658987E+01 1.18280990658987E+01 2.99698456053285E+01 Real space primitive translations (rprimd) [bohr] 1.02431337910683E+01 -5.91404953294935E+00 0.00000000000000E+00 1.02431337910683E+01 5.91404953294935E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698456053285E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63105062677901E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278388448568E+01 1.18278388448568E+01 2.99698456053285E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.84688675230380E-06 0.00000000000000E+00 1.75774498460992E-06 0.00000000000000E+00 -5.69206060465559E-05 0.00000000000000E+00 1.75774498460992E-06 0.00000000000000E+00 -1.07496901832480E-06 Total energy (etotal) [Ha]= -8.68409790538670E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.71826E-07 Relative = 1.00393E-08 --- Iteration: ( 48/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840986796117 -8.684E+01 1.261E-07 2.761E-03 2.539E-03 3.472E-03 ETOT 2 -86.840980781387 6.015E-06 1.769E-08 4.423E-04 2.160E-03 1.577E-03 ETOT 3 -86.840980091004 6.904E-07 3.620E-08 4.823E-05 4.529E-04 1.847E-03 ETOT 4 -86.840979956613 1.344E-07 1.106E-08 1.120E-05 2.333E-04 1.713E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.333E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00189978E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.02055320E-05 sigma(3 1)= 1.74219644E-06 sigma(3 3)= -3.88145155E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89976221 2 1.20000 2.63071613 3 1.90363 0.91396827 4 1.20000 2.59029199 5 1.90363 0.91396827 6 1.20000 2.59029199 7 1.90363 0.91377279 8 1.20000 2.62292299 9 1.41465 4.68065430 10 1.50737 2.82085404 11 1.41465 4.68065430 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810566459874428 Compensation charge over fine fft grid = 1.810489270970549 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04074 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04074 38.79129 0.00000 -0.00005 0.00045 0.00000 0.01231 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01356 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01414 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01363 0.00000 0.00000 -0.01356 0.00000 0.00000 19.67170 0.00000 0.00000 -0.00062 0.01231 0.00000 -0.01414 0.00010 0.00000 19.53896 0.01708 0.00354 -0.07384 0.00000 0.00010 -0.01363 0.00000 0.01708 19.62606 Atom # 11 0.64665 -1.86289 0.00265 0.00209 0.00076 -0.01886 -0.01488 -0.00543 -1.86289 5.43628 -0.00718 -0.00567 -0.00208 0.05135 0.04058 0.01486 0.00265 -0.00718 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25175 -0.01886 0.05135 1.26586 0.00606 0.00524 -1.85638 -0.03080 -0.02692 -0.01488 0.04058 0.00606 1.25242 -0.00157 -0.03080 -1.78723 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25175 -0.02692 0.00877 -1.78513 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01685 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27318 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01685 -0.00004 0.00000 0.45496 0.10451 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10451 0.97741 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03327 -0.00881 0.00367 0.00687 -0.01357 -0.00974 -0.00321 0.03327 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00881 -0.03759 1.88914 0.01701 -0.00384 0.05858 0.00961 0.00843 0.00367 -0.02733 0.01701 1.89992 0.08635 0.00948 0.03558 0.00085 0.00687 -0.01016 -0.00384 0.08635 1.74699 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05858 0.00948 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00961 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47704019425118E+00 3.46838888350301E-17 -1.90638557810092E-01 6.98574857815999E+00 -7.30217612140295E-17 4.13129689357330E-01 8.73334973689792E+00 -3.19995410719105E+00 3.95107804810563E-01 1.20912485233256E+01 -2.96696622497268E+00 -3.23182808921050E-01 8.73334973689792E+00 3.19995410719105E+00 3.95107804810564E-01 1.20912485233256E+01 2.96696622497268E+00 -3.23182808921049E-01 1.37770728428977E+01 1.88386101991501E-16 -3.23488201723689E-01 1.71600479497537E+01 3.82388728261430E-16 -4.40462774367063E-01 8.34834783442055E+00 -2.17016620358800E+00 3.92251329774184E+00 7.80706821345505E+00 -1.66167874552128E-16 3.04205246159172E+00 8.34834783442055E+00 2.17016620358800E+00 3.92251329774184E+00 Reduced coordinates (xred) 1.69725035365010E-01 1.69725035365010E-01 -6.36099824825271E-03 3.40995892552405E-01 3.40995892552405E-01 1.37848148899710E-02 6.96839410180043E-01 1.55763959433417E-01 1.31834823088339E-02 8.41051000521883E-01 3.39371122076282E-01 -1.07835755002935E-02 1.55763959433417E-01 6.96839410180043E-01 1.31834823088340E-02 3.39371122076282E-01 8.41051000521883E-01 -1.07835755002934E-02 6.72501335864110E-01 6.72501335864110E-01 -1.07937654802478E-02 8.37634764749806E-01 8.37634764749806E-01 -1.46968324160344E-02 5.90983634466756E-01 2.24033479099617E-01 1.30881708833211E-01 3.81087032245558E-01 3.81087032245558E-01 1.01503549972058E-01 2.24033479099617E-01 5.90983634466756E-01 1.30881708833211E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71283E-03 7.97647E-04 (free atoms) 4.89555427381698E-04 2.02470405190787E-20 -9.35499326207585E-04 7.69202702311380E-05 2.00500661667544E-20 1.13119627911691E-03 4.16781041254799E-04 3.75230152025786E-05 -1.71282814981640E-03 -3.73141352371120E-05 -1.71079654391915E-05 1.34977830706080E-03 4.16781041254799E-04 -3.75230152025786E-05 -1.71282814981640E-03 -3.73141352371120E-05 1.71079654391915E-05 1.34977830706080E-03 6.70738609323152E-04 3.06828143144039E-20 -7.79448799155762E-04 -6.60590372309923E-04 4.19769857317844E-20 8.44831290816071E-05 -1.00200929362287E-03 3.72990956123037E-04 1.22454964835843E-03 6.68460840584298E-04 3.53638913244128E-21 -1.22373089404081E-03 -1.00200929362287E-03 -3.72990956123037E-04 1.22454964835843E-03 Reduced forces (fred) -5.01459285207757E-03 -5.01459285207757E-03 2.80368324939432E-02 -7.87906365054343E-04 -7.87906365054344E-04 -3.39018529536973E-02 -4.04723996443650E-03 -4.49106688892919E-03 5.13333089420709E-02 2.81036947234043E-04 4.83392105640441E-04 -4.04527370986309E-02 -4.49106688892919E-03 -4.04723996443650E-03 5.13333089420709E-02 4.83392105640441E-04 2.81036947234043E-04 -4.04527370986309E-02 -6.87048053764478E-03 -6.87048053764478E-03 2.33600119287377E-02 6.76653055784391E-03 6.76653055784391E-03 -2.53195194509376E-03 1.24696298743544E-02 8.05784611907943E-03 -3.66996452159111E-02 -6.84714899600988E-03 -6.84714899600988E-03 3.66751072210525E-02 8.05784611907943E-03 1.24696298743544E-02 -3.66996452159111E-02 Scale of Primitive Cell (acell) [bohr] 1.18281252744897E+01 1.18281252744897E+01 2.99699120122315E+01 Real space primitive translations (rprimd) [bohr] 1.02431564877081E+01 -5.91406263724487E+00 0.00000000000000E+00 1.02431564877081E+01 5.91406263724487E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699120122315E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63107476377632E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278650528712E+01 1.18278650528712E+01 2.99699120122315E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.00189978190355E-05 0.00000000000000E+00 1.74219644241305E-06 0.00000000000000E+00 -6.02055319656065E-05 0.00000000000000E+00 1.74219644241305E-06 0.00000000000000E+00 -3.88145155108510E-06 Total energy (etotal) [Ha]= -8.68409799566130E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.02746E-07 Relative =-1.03954E-08 --- Iteration: ( 49/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841006929688 -8.684E+01 4.826E-07 1.141E-02 4.214E-03 4.788E-03 ETOT 2 -86.840980825782 2.610E-05 7.809E-08 1.267E-03 3.779E-03 1.354E-03 ETOT 3 -86.840978733202 2.093E-06 1.049E-07 2.050E-04 8.310E-04 1.580E-03 ETOT 4 -86.840978382029 3.512E-07 2.240E-08 2.448E-05 3.964E-04 1.479E-03 ETOT 5 -86.840978385768 -3.738E-09 5.089E-09 6.626E-06 7.152E-05 1.408E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.152E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.74246468E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.02660340E-05 sigma(3 1)= 1.71370208E-06 sigma(3 3)= -3.70243470E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89865678 2 1.20000 2.62944053 3 1.90363 0.91419080 4 1.20000 2.59073265 5 1.90363 0.91419080 6 1.20000 2.59073265 7 1.90363 0.91323022 8 1.20000 2.62320489 9 1.41465 4.67738303 10 1.50737 2.82268919 11 1.41465 4.67738303 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810448205077038 Compensation charge over fine fft grid = 1.810372432395035 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04081 38.79127 0.00000 -0.00005 0.00045 0.00000 0.01219 -0.07407 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01404 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01353 0.00000 0.00000 -0.01346 0.00000 0.00000 19.66892 0.00000 0.00000 -0.00061 0.01219 0.00000 -0.01404 0.00010 0.00000 19.53619 0.01718 0.00355 -0.07407 0.00000 0.00010 -0.01353 0.00000 0.01718 19.62316 Atom # 11 0.64663 -1.86283 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86283 5.43608 -0.00718 -0.00567 -0.00207 0.05133 0.04060 0.01484 0.00265 -0.00718 -0.36432 -0.00114 -0.00098 1.26566 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36182 0.00026 0.00607 1.25222 -0.00156 0.00076 -0.00207 -0.00098 0.00026 -0.36165 0.00524 -0.00156 1.25155 -0.01886 0.05133 1.26566 0.00607 0.00524 -1.85532 -0.03086 -0.02689 -0.01489 0.04060 0.00607 1.25222 -0.00156 -0.03086 -1.78620 0.00875 -0.00542 0.01484 0.00524 -0.00156 1.25155 -0.02689 0.00875 -1.78410 Augmentation waves occupancies Rhoij: Atom # 1 1.16779 -0.00155 0.00000 0.01664 -0.11336 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27225 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01664 -0.00004 0.00000 0.45477 0.10501 0.00000 -0.00042 -0.00016 -0.11336 0.00007 0.00000 0.10501 0.97578 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03327 -0.00889 0.00382 0.00684 -0.01357 -0.00974 -0.00321 0.03327 0.00241 -0.03757 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00889 -0.03757 1.88905 0.01711 -0.00385 0.05857 0.00963 0.00842 0.00382 -0.02734 0.01711 1.89962 0.08633 0.00950 0.03558 0.00086 0.00684 -0.01015 -0.00385 0.08633 1.74686 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47684455183754E+00 -1.17109464203577E-16 -1.91708800345217E-01 6.98693787110565E+00 -4.22942015873906E-16 4.15544451269749E-01 8.73333356803990E+00 -3.20076966835856E+00 3.95946329801641E-01 1.20902338048632E+01 -2.96663170696531E+00 -3.26322444416799E-01 8.73333356803990E+00 3.20076966835856E+00 3.95946329801640E-01 1.20902338048632E+01 2.96663170696531E+00 -3.26322444416796E-01 1.37769157438792E+01 -4.63621793872289E-17 -3.27013381408222E-01 1.71602037793909E+01 -2.53030983174511E-16 -4.40843639674732E-01 8.34853560206119E+00 -2.16981642339607E+00 3.92530976510056E+00 7.80790575620407E+00 -3.15109329039990E-15 3.04363728683503E+00 8.34853560206119E+00 2.16981642339607E+00 3.92530976510056E+00 Reduced coordinates (xred) 1.69715258726578E-01 1.69715258726578E-01 -6.39670026909733E-03 3.41053489973983E-01 3.41053489973983E-01 1.38653692395578E-02 6.96906640909124E-01 1.55694011174708E-01 1.32114435530838E-02 8.40972063924462E-01 3.39349418767499E-01 -1.08883205374745E-02 1.55694011174708E-01 6.96906640909124E-01 1.32114435530838E-02 3.39349418767499E-01 8.40972063924462E-01 -1.08883205374745E-02 6.72492768965179E-01 6.72492768965179E-01 -1.09113748616944E-02 8.37641252232842E-01 8.37641252232842E-01 -1.47095210207316E-02 5.90962438586398E-01 2.24071917173359E-01 1.30974843019696E-01 3.81127406120753E-01 3.81127406120753E-01 1.01556294842351E-01 2.24071917173359E-01 5.90962438586398E-01 1.30974843019696E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.40760E-03 6.92395E-04 (free atoms) 5.50705035480586E-04 1.70911745274762E-20 -7.96725666404728E-04 -2.34063636193305E-04 -1.15833674350231E-20 8.26540195498765E-04 4.67510253971652E-04 3.03928599040612E-04 -1.40760362401366E-03 1.14669644076063E-04 -1.71651954372937E-04 1.27664904330886E-03 4.67510253971652E-04 -3.03928599040612E-04 -1.40760362401366E-03 1.14669644076063E-04 1.71651954372937E-04 1.27664904330886E-03 5.90295291898656E-04 5.37049439416838E-20 -5.81155927305773E-04 -8.16182802233996E-04 7.30129414781456E-21 -3.37469373440369E-05 -9.63766861197360E-04 2.19282127763694E-04 8.90124247552309E-04 6.72420037347349E-04 5.31995904025394E-20 -9.33250998139236E-04 -9.63766861197360E-04 -2.19282127763694E-04 8.90124247552309E-04 Reduced forces (fred) -5.64096539299657E-03 -5.64096539299657E-03 2.38778300194215E-02 2.39755365660156E-03 2.39755365660156E-03 -2.47713700267732E-02 -2.99133191530814E-03 -6.58624226185078E-03 4.21858131175684E-02 -2.18974244399587E-03 -1.59418911668203E-04 -3.82611106130736E-02 -6.58624226185078E-03 -2.99133191530814E-03 4.21858131175684E-02 -1.59418911668203E-04 -2.18974244399587E-03 -3.82611106130736E-02 -6.04649512663938E-03 -6.04649512663938E-03 1.74172152751225E-02 8.36029933473024E-03 8.36029933473024E-03 1.01139409404647E-03 1.11688779367028E-02 8.57517799402563E-03 -2.66769810179839E-02 -6.88771286960127E-03 -6.88771286960127E-03 2.79694876651609E-02 8.57517799402563E-03 1.11688779367028E-02 -2.66769810179839E-02 Scale of Primitive Cell (acell) [bohr] 1.18281410761949E+01 1.18281410761949E+01 2.99699520503358E+01 Real space primitive translations (rprimd) [bohr] 1.02431701719848E+01 -5.91407053809746E+00 0.00000000000000E+00 1.02431701719848E+01 5.91407053809746E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699520503358E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63108931652619E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278808542288E+01 1.18278808542288E+01 2.99699520503358E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.74246467690433E-06 0.00000000000000E+00 1.71370207900841E-06 0.00000000000000E+00 -6.02660339645470E-05 0.00000000000000E+00 1.71370207900841E-06 0.00000000000000E+00 -3.70243469979508E-06 Total energy (etotal) [Ha]= -8.68409783857677E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.57085E-06 Relative = 1.80888E-08 --- Iteration: ( 50/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840994130874 -8.684E+01 8.296E-05 4.323E-03 3.213E-03 4.330E-03 ETOT 2 -86.840980921608 1.321E-05 3.185E-08 3.115E-04 2.910E-03 2.028E-03 ETOT 3 -86.840979923667 9.979E-07 3.616E-08 6.708E-05 7.718E-04 1.485E-03 ETOT 4 -86.840979748688 1.750E-07 1.108E-08 1.057E-05 1.447E-04 1.458E-03 ETOT 5 -86.840979706343 4.235E-08 2.698E-09 3.341E-06 5.673E-05 1.443E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.673E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.40994850E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.66683813E-05 sigma(3 1)= 1.74486107E-06 sigma(3 3)= -6.87501233E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89967153 2 1.20000 2.63221501 3 1.90363 0.91394763 4 1.20000 2.59136307 5 1.90363 0.91394763 6 1.20000 2.59136307 7 1.90363 0.91402355 8 1.20000 2.62314240 9 1.41465 4.68005448 10 1.50737 2.82091564 11 1.41465 4.68005448 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810451962882167 Compensation charge over fine fft grid = 1.810430725484675 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04084 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04084 38.79028 0.00000 -0.00005 0.00045 0.00000 0.01229 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01341 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01399 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01348 0.00000 0.00000 -0.01341 0.00000 0.00000 19.66667 0.00000 0.00000 -0.00062 0.01229 0.00000 -0.01399 0.00010 0.00000 19.53395 0.01710 0.00354 -0.07382 0.00000 0.00010 -0.01348 0.00000 0.01710 19.62103 Atom # 11 0.64667 -1.86293 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86293 5.43641 -0.00718 -0.00567 -0.00208 0.05134 0.04060 0.01486 0.00265 -0.00718 -0.36438 -0.00114 -0.00098 1.26595 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36188 0.00026 0.00606 1.25251 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25184 -0.01886 0.05134 1.26595 0.00606 0.00524 -1.85688 -0.03081 -0.02690 -0.01489 0.04060 0.00606 1.25251 -0.00157 -0.03081 -1.78774 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25184 -0.02690 0.00877 -1.78563 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01681 -0.11301 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27305 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01681 -0.00004 0.00000 0.45496 0.10458 0.00000 -0.00042 -0.00015 -0.11301 0.00007 0.00000 0.10458 0.97725 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03328 -0.00884 0.00373 0.00687 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03758 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00884 -0.03758 1.88909 0.01705 -0.00382 0.05858 0.00962 0.00842 0.00373 -0.02734 0.01705 1.89979 0.08636 0.00949 0.03558 0.00085 0.00687 -0.01016 -0.00382 0.08636 1.74687 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05858 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47708538988296E+00 7.40099532871337E-16 -1.90728025972666E-01 6.98603871521442E+00 -1.15259868230111E-15 4.13498526229773E-01 8.73331946932861E+00 -3.20015552486545E+00 3.95229649494296E-01 1.20910567086921E+01 -2.96691837457898E+00 -3.23732219735804E-01 8.73331946932861E+00 3.20015552486545E+00 3.95229649494297E-01 1.20910567086921E+01 2.96691837457898E+00 -3.23732219735802E-01 1.37770748199658E+01 -1.47889798948753E-16 -3.23842219758955E-01 1.71600592274902E+01 4.39946873160304E-16 -4.40719554401339E-01 8.34827929908950E+00 -2.17006622244531E+00 3.92300541287267E+00 7.80721035236877E+00 8.00542845428172E-17 3.04224596577838E+00 8.34827929908950E+00 2.17006622244531E+00 3.92300541287267E+00 Reduced coordinates (xred) 1.69727384333131E-01 1.69727384333131E-01 -6.36398886982977E-03 3.41010342004641E-01 3.41010342004641E-01 1.37971334060492E-02 6.96855547856249E-01 1.55745584337772E-01 1.31875589734719E-02 8.41038299740013E-01 3.39366090075068E-01 -1.08019166700713E-02 1.55745584337772E-01 6.96855547856249E-01 1.31875589734719E-02 3.39366090075068E-01 8.41038299740013E-01 -1.08019166700712E-02 6.72501998299599E-01 6.72501998299599E-01 -1.08055870217118E-02 8.37636020144319E-01 8.37636020144319E-01 -1.47054127185714E-02 5.90972333534663E-01 2.24038775044742E-01 1.30898239293797E-01 3.81094291184691E-01 3.81094291184691E-01 1.01510092010666E-01 2.24038775044742E-01 5.90972333534663E-01 1.30898239293797E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44339E-03 7.13529E-04 (free atoms) 4.48184936971797E-04 -1.67049639063037E-20 -8.82631589974085E-04 -4.51842297049227E-05 3.38650661378343E-21 9.08056633319495E-04 4.70104925087831E-04 1.39932603416540E-04 -1.44338955329798E-03 3.45316999682117E-05 -6.49230827885684E-05 1.31966052569574E-03 4.70104925087831E-04 -1.39932603416540E-04 -1.44338955329798E-03 3.45316999682117E-05 6.49230827885684E-05 1.31966052569574E-03 5.86804995003241E-04 4.65516610004996E-20 -7.07068532665512E-04 -7.08692615916273E-04 1.46732439628310E-20 3.17457974411116E-06 -9.92518509021123E-04 2.93630909202671E-04 9.66336041644300E-04 6.94650681576319E-04 1.42148987330104E-20 -1.00674511850812E-03 -9.92518509021123E-04 -2.93630909202671E-04 9.66336041644300E-04 Reduced forces (fred) -4.59082458152882E-03 -4.59082458152882E-03 2.64523688303333E-02 4.62828746160777E-04 4.62828746160777E-04 -2.72143545010702E-02 -3.98778477588671E-03 -5.64292374623744E-03 4.32582215087149E-02 -7.37672164003910E-04 3.02455462011790E-05 -3.95500765586241E-02 -5.64292374623744E-03 -3.98778477588671E-03 4.32582215087149E-02 3.02455462011790E-05 -7.37672164003910E-04 -3.95500765586241E-02 -6.01073033338980E-03 -6.01073033338980E-03 2.11907638779843E-02 7.25924325765798E-03 7.25924325765798E-03 -9.51417955423500E-05 1.19030639773456E-02 8.42996372154482E-03 -2.89609817708540E-02 -7.11540964786371E-03 -7.11540964786371E-03 3.01720372298213E-02 8.42996372154482E-03 1.19030639773456E-02 -2.89609817708540E-02 Scale of Primitive Cell (acell) [bohr] 1.18281153208009E+01 1.18281153208009E+01 2.99698867917360E+01 Real space primitive translations (rprimd) [bohr] 1.02431478678136E+01 -5.91405766040044E+00 0.00000000000000E+00 1.02431478678136E+01 5.91405766040044E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698867917360E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63106559683974E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278550994014E+01 1.18278550994014E+01 2.99698867917360E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.40994850076964E-06 0.00000000000000E+00 1.74486106524979E-06 0.00000000000000E+00 -5.66683812939239E-05 0.00000000000000E+00 1.74486106524979E-06 0.00000000000000E+00 -6.87501233496401E-07 Total energy (etotal) [Ha]= -8.68409797063427E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.32057E-06 Relative =-1.52068E-08 --- Iteration: ( 51/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840987382936 -8.684E+01 2.093E-07 2.757E-03 2.728E-03 3.479E-03 ETOT 2 -86.840979737612 7.645E-06 1.044E-08 2.114E-04 2.517E-03 1.785E-03 ETOT 3 -86.840979202325 5.353E-07 2.713E-08 5.233E-05 6.257E-04 1.579E-03 ETOT 4 -86.840979096992 1.053E-07 6.291E-09 8.131E-06 1.324E-04 1.553E-03 ETOT 5 -86.840979081303 1.569E-08 3.838E-09 2.026E-06 4.434E-05 1.531E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.434E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.29846969E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.73942406E-05 sigma(3 1)= 1.77198647E-06 sigma(3 3)= -1.46478202E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90049613 2 1.20000 2.63219234 3 1.90363 0.91391250 4 1.20000 2.59031392 5 1.90363 0.91391250 6 1.20000 2.59031392 7 1.90363 0.91410622 8 1.20000 2.62310281 9 1.41465 4.68058835 10 1.50737 2.82316605 11 1.41465 4.68058835 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810506827195356 Compensation charge over fine fft grid = 1.810489028793002 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04079 38.79042 0.00000 -0.00005 0.00044 0.00000 0.01233 -0.07366 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66909 0.00000 0.00000 -0.00062 0.01233 0.00000 -0.01407 0.00010 0.00000 19.53636 0.01703 0.00353 -0.07366 0.00000 0.00010 -0.01356 0.00000 0.01703 19.62354 Atom # 11 0.64667 -1.86295 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86295 5.43646 -0.00718 -0.00567 -0.00208 0.05135 0.04059 0.01486 0.00266 -0.00718 -0.36439 -0.00114 -0.00098 1.26601 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00605 1.25257 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25190 -0.01886 0.05135 1.26601 0.00605 0.00524 -1.85719 -0.03078 -0.02692 -0.01489 0.04059 0.00605 1.25257 -0.00157 -0.03078 -1.78804 0.00878 -0.00543 0.01486 0.00524 -0.00157 1.25190 -0.02692 0.00878 -1.78594 Augmentation waves occupancies Rhoij: Atom # 1 1.16805 -0.00155 0.00000 0.01691 -0.11276 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27357 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01691 -0.00004 0.00000 0.45505 0.10420 0.00000 -0.00042 -0.00015 -0.11276 0.00007 0.00000 0.10420 0.97826 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03328 -0.00878 0.00364 0.00689 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00878 -0.03759 1.88914 0.01699 -0.00381 0.05859 0.00960 0.00843 0.00364 -0.02733 0.01699 1.89998 0.08635 0.00947 0.03558 0.00085 0.00689 -0.01016 -0.00381 0.08635 1.74691 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05859 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47730771448297E+00 4.95271782859633E-16 -1.89890498266367E-01 6.98547558615046E+00 -2.27919304850577E-15 4.11720096680978E-01 8.73329407598659E+00 -3.19975360835510E+00 3.94682522727216E-01 1.20917107753137E+01 -2.96712074831921E+00 -3.21578224423078E-01 8.73329407598659E+00 3.19975360835510E+00 3.94682522727218E-01 1.20917107753137E+01 2.96712074831921E+00 -3.21578224423077E-01 1.37772160156202E+01 7.56451172975277E-17 -3.21134460794221E-01 1.71599758076127E+01 -1.82437367324707E-16 -4.40865881013763E-01 8.34792895152658E+00 -2.17025404630975E+00 3.92118463443987E+00 7.80661097393044E+00 2.79666412872743E-15 3.04102148458150E+00 8.34792895152658E+00 2.17025404630975E+00 3.92118463443987E+00 Reduced coordinates (xred) 1.69738750794845E-01 1.69738750794845E-01 -6.33606241917864E-03 3.40983886689868E-01 3.40983886689868E-01 1.37378344657437E-02 6.96822439103543E-01 1.55778796391310E-01 1.31693429770807E-02 8.41089883814677E-01 3.39381935475827E-01 -1.07300771823513E-02 1.55778796391310E-01 6.96822439103543E-01 1.31693429770807E-02 3.39381935475827E-01 8.41089883814677E-01 -1.07300771823512E-02 6.72510927399996E-01 6.72510927399996E-01 -1.07152701536823E-02 8.37634485185908E-01 8.37634485185908E-01 -1.47103397278522E-02 5.90972901356478E-01 2.24006472516348E-01 1.30837881978087E-01 3.81066187826090E-01 3.81066187826090E-01 1.01469542290333E-01 2.24006472516348E-01 5.90972901356478E-01 1.30837881978087E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53105E-03 7.54513E-04 (free atoms) 3.79378338440324E-04 1.17534319908332E-20 -9.12397492076201E-04 1.54817477965667E-04 -1.10946837290542E-20 1.06059078655689E-03 4.78959351385633E-04 -1.28752810114341E-05 -1.53104951326448E-03 -7.00668875445120E-05 3.93076897830257E-05 1.28205590978589E-03 4.78959351385633E-04 1.28752810114341E-05 -1.53104951326448E-03 -7.00668875445120E-05 -3.93076897830258E-05 1.28205590978589E-03 6.04552967325755E-04 -2.15714919312753E-20 -7.79460433207771E-04 -6.11535776240268E-04 -3.19897314321051E-20 1.75758260555488E-06 -1.02458689000085E-03 3.88789780858343E-04 1.14451473798743E-03 7.04175844827983E-04 -4.80944847850026E-20 -1.16153271289615E-03 -1.02458689000085E-03 -3.88789780858343E-04 1.14451473798743E-03 Reduced forces (fred) -3.88601664849278E-03 -3.88601664849278E-03 2.73443667257611E-02 -1.58581351620022E-03 -1.58581351620022E-03 -3.17856895327292E-02 -4.98218152314119E-03 -4.82989167580688E-03 4.58852416075091E-02 9.50170555746021E-04 4.85236076195224E-04 -3.84229541012228E-02 -4.82989167580688E-03 -4.98218152314119E-03 4.58852416075091E-02 4.85236076195224E-04 9.50170555746021E-04 -3.84229541012228E-02 -6.19250668233169E-03 -6.19250668233169E-03 2.33602701881099E-02 6.26403240993807E-03 6.26403240993807E-03 -5.26743921750033E-05 1.27942814480554E-02 8.19564501289912E-03 -3.43008732382101E-02 -7.21295545686106E-03 -7.21295545686106E-03 3.48108984748808E-02 8.19564501289912E-03 1.27942814480554E-02 -3.43008732382101E-02 Scale of Primitive Cell (acell) [bohr] 1.18280794958235E+01 1.18280794958235E+01 2.99697960189892E+01 Real space primitive translations (rprimd) [bohr] 1.02431168433831E+01 -5.91403974791173E+00 0.00000000000000E+00 1.02431168433831E+01 5.91403974791173E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697960189892E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103260364207E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278192752121E+01 1.18278192752121E+01 2.99697960189892E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.29846968885156E-06 0.00000000000000E+00 1.77198646576958E-06 0.00000000000000E+00 -5.73942405880728E-05 0.00000000000000E+00 1.77198646576958E-06 0.00000000000000E+00 -1.46478202047424E-06 Total energy (etotal) [Ha]= -8.68409790813031E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.25040E-07 Relative = 7.19752E-09 --- Iteration: ( 52/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840984098569 -8.684E+01 7.311E-08 1.791E-03 1.823E-03 2.884E-03 ETOT 2 -86.840980039351 4.059E-06 1.237E-08 2.696E-04 1.678E-03 1.466E-03 ETOT 3 -86.840979623171 4.162E-07 2.202E-08 3.054E-05 3.684E-04 1.721E-03 ETOT 4 -86.840979557020 6.615E-08 4.460E-09 7.608E-06 1.780E-04 1.648E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.780E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.81530894E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.00047620E-05 sigma(3 1)= 1.73879263E-06 sigma(3 3)= -3.69126228E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90042114 2 1.20000 2.63315414 3 1.90363 0.91425665 4 1.20000 2.59085294 5 1.90363 0.91425665 6 1.20000 2.59085294 7 1.90363 0.91333296 8 1.20000 2.62295932 9 1.41465 4.68091855 10 1.50737 2.82188341 11 1.41465 4.68091855 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810555043053479 Compensation charge over fine fft grid = 1.810490157192707 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04075 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04075 38.79116 0.00000 -0.00005 0.00045 0.00000 0.01229 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01355 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01413 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01362 0.00000 0.00000 -0.01355 0.00000 0.00000 19.67129 0.00000 0.00000 -0.00062 0.01229 0.00000 -0.01413 0.00010 0.00000 19.53855 0.01707 0.00354 -0.07380 0.00000 0.00010 -0.01362 0.00000 0.01707 19.62567 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86290 5.43630 -0.00718 -0.00567 -0.00208 0.05135 0.04059 0.01485 0.00266 -0.00718 -0.36436 -0.00114 -0.00098 1.26587 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25243 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01886 0.05135 1.26587 0.00606 0.00524 -1.85648 -0.03081 -0.02691 -0.01489 0.04059 0.00606 1.25243 -0.00157 -0.03081 -1.78732 0.00877 -0.00543 0.01485 0.00524 -0.00157 1.25177 -0.02691 0.00877 -1.78522 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01684 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27319 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01684 -0.00004 0.00000 0.45495 0.10442 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10442 0.97759 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03327 -0.00882 0.00367 0.00687 -0.01357 -0.00975 -0.00321 0.03327 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00882 -0.03759 1.88916 0.01702 -0.00382 0.05859 0.00961 0.00842 0.00367 -0.02733 0.01702 1.89995 0.08633 0.00948 0.03558 0.00085 0.00687 -0.01016 -0.00382 0.08633 1.74697 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05859 0.00948 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47720863148166E+00 1.37857265336948E-15 -1.90336042450536E-01 6.98589739573027E+00 -8.43044636957060E-16 4.12693798682299E-01 8.73331780983078E+00 -3.20003585880436E+00 3.95031087001926E-01 1.20913221174664E+01 -2.96699575812573E+00 -3.22818201390656E-01 8.73331780983078E+00 3.20003585880435E+00 3.95031087001927E-01 1.20913221174664E+01 2.96699575812573E+00 -3.22818201390655E-01 1.37771420710961E+01 -1.88593385023666E-17 -3.22593605492987E-01 1.71600242518252E+01 -1.61269200643326E-16 -4.40962038639765E-01 8.34802707132921E+00 -2.17012609020166E+00 3.92226175889447E+00 7.80695835471132E+00 1.81852510509563E-15 3.04168803109627E+00 8.34802707132921E+00 2.17012609020166E+00 3.92226175889448E+00 Reduced coordinates (xred) 1.69733739057478E-01 1.69733739057478E-01 -6.35092230508858E-03 3.41004124663047E-01 3.41004124663047E-01 1.37703096979348E-02 6.96846741200307E-01 1.55755931425757E-01 1.31809598925327E-02 8.41059476903350E-01 3.39373180812361E-01 -1.07714402868983E-02 1.55755931425757E-01 6.96846741200306E-01 1.31809598925327E-02 3.39373180812361E-01 8.41059476903350E-01 -1.07714402868983E-02 6.72506623871112E-01 6.72506623871112E-01 -1.07639462196803E-02 8.37635985430704E-01 8.37635985430704E-01 -1.47135330273687E-02 5.90966263007362E-01 2.24021848859820E-01 1.30873687244140E-01 3.81082751323590E-01 3.81082751323590E-01 1.01491678155652E-01 2.24021848859820E-01 5.90966263007362E-01 1.30873687244140E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.64832E-03 7.76504E-04 (free atoms) 4.65572564284442E-04 -1.79547708251445E-20 -9.06542336278356E-04 8.20312814484208E-05 -4.43636856239584E-21 1.09345103347481E-03 4.31403282616742E-04 4.57856305022740E-05 -1.64832180128850E-03 -3.52608034170440E-05 -1.15936381653781E-05 1.31049780039353E-03 4.31403282616742E-04 -4.57856305022739E-05 -1.64832180128850E-03 -3.52608034170440E-05 1.15936381653781E-05 1.31049780039353E-03 6.43493234903008E-04 -1.06625047787072E-20 -7.68214483097164E-04 -6.46285168193353E-04 1.89325658104239E-20 5.26043801445313E-05 -9.96622664109705E-04 3.43811949341470E-04 1.20219497149403E-03 6.56148457377496E-04 -4.19189328032644E-20 -1.20004053544195E-03 -9.96622664109705E-04 -3.43811949341470E-04 1.20219497149403E-03 Reduced forces (fred) -4.76891909675866E-03 -4.76891909675866E-03 2.71689169402741E-02 -8.40256867868085E-04 -8.40256867868085E-04 -3.27705382505291E-02 -4.14814047283935E-03 -4.68969710909525E-03 4.93999191410068E-02 2.92615594450658E-04 4.29746209840968E-04 -3.92753922949398E-02 -4.68969710909525E-03 -4.14814047283935E-03 4.93999191410068E-02 4.29746209840968E-04 2.92615594450658E-04 -3.92753922949398E-02 -6.59138319561522E-03 -6.59138319561522E-03 2.30232551181965E-02 6.61998132404160E-03 6.61998132404160E-03 -1.57654416969505E-03 1.22418525655446E-02 8.17521330018160E-03 -3.60295752547265E-02 -6.72101225188290E-03 -6.72101225188290E-03 3.59650071790727E-02 8.17521330018160E-03 1.22418525655446E-02 -3.60295752547265E-02 Scale of Primitive Cell (acell) [bohr] 1.18280917028980E+01 1.18280917028980E+01 2.99698269490768E+01 Real space primitive translations (rprimd) [bohr] 1.02431274147097E+01 -5.91404585144900E+00 0.00000000000000E+00 1.02431274147097E+01 5.91404585144900E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698269490768E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104384578787E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278314820181E+01 1.18278314820181E+01 2.99698269490768E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.81530894108762E-06 0.00000000000000E+00 1.73879262923976E-06 0.00000000000000E+00 -6.00047620080578E-05 0.00000000000000E+00 1.73879262923976E-06 0.00000000000000E+00 -3.69126227711620E-06 Total energy (etotal) [Ha]= -8.68409795570195E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.75716E-07 Relative =-5.47802E-09 --- Iteration: ( 53/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840999356215 -8.684E+01 3.413E-07 8.349E-03 3.609E-03 4.503E-03 ETOT 2 -86.840980434769 1.892E-05 5.360E-08 9.647E-04 3.314E-03 1.399E-03 ETOT 3 -86.840978878039 1.557E-06 8.063E-08 1.507E-04 7.159E-04 1.654E-03 ETOT 4 -86.840978613073 2.650E-07 1.847E-08 2.089E-05 3.497E-04 1.539E-03 ETOT 5 -86.840978613646 -5.728E-10 4.095E-09 4.961E-06 7.335E-05 1.465E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.335E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.75767922E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.01835803E-05 sigma(3 1)= 1.70920533E-06 sigma(3 3)= -3.68409737E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89914255 2 1.20000 2.63201093 3 1.90363 0.91401166 4 1.20000 2.59135441 5 1.90363 0.91401166 6 1.20000 2.59135441 7 1.90363 0.91346222 8 1.20000 2.62439458 9 1.41465 4.67814689 10 1.50737 2.82142627 11 1.41465 4.67814689 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810469074265133 Compensation charge over fine fft grid = 1.810396748815347 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04080 38.79123 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07400 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66940 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01406 0.00010 0.00000 19.53668 0.01716 0.00355 -0.07400 0.00000 0.00010 -0.01355 0.00000 0.01716 19.62370 Atom # 11 0.64664 -1.86285 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86285 5.43613 -0.00718 -0.00567 -0.00207 0.05134 0.04060 0.01484 0.00265 -0.00718 -0.36433 -0.00114 -0.00098 1.26571 0.00607 0.00523 0.00209 -0.00567 -0.00114 -0.36183 0.00026 0.00607 1.25227 -0.00156 0.00076 -0.00207 -0.00098 0.00026 -0.36165 0.00523 -0.00156 1.25160 -0.01886 0.05134 1.26571 0.00607 0.00523 -1.85559 -0.03085 -0.02688 -0.01489 0.04060 0.00607 1.25227 -0.00156 -0.03085 -1.78646 0.00875 -0.00542 0.01484 0.00523 -0.00156 1.25160 -0.02688 0.00875 -1.78436 Augmentation waves occupancies Rhoij: Atom # 1 1.16782 -0.00155 0.00000 0.01668 -0.11323 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27237 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45481 0.10488 0.00000 -0.00042 -0.00016 -0.11323 0.00007 0.00000 0.10488 0.97630 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03327 -0.00888 0.00380 0.00684 -0.01357 -0.00974 -0.00321 0.03327 0.00241 -0.03757 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00888 -0.03757 1.88908 0.01710 -0.00383 0.05857 0.00963 0.00841 0.00380 -0.02734 0.01710 1.89970 0.08632 0.00950 0.03558 0.00086 0.00684 -0.01015 -0.00383 0.08632 1.74687 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710346491833E+00 2.89259492075819E-15 -1.91179673693880E-01 6.98677715459911E+00 2.37833241436434E-15 4.14846391661597E-01 8.73328111835760E+00 -3.20065742611632E+00 3.95647981845981E-01 1.20904650344083E+01 -2.96676508614831E+00 -3.25566570306279E-01 8.73328111835760E+00 3.20065742611631E+00 3.95647981845980E-01 1.20904650344083E+01 2.96676508614830E+00 -3.25566570306276E-01 1.37770189942519E+01 5.53379595069517E-16 -3.25477657508195E-01 1.71600968523408E+01 -2.24729617064820E-16 -4.41162941245204E-01 8.34827032999299E+00 -2.16985682301601E+00 3.92460492232269E+00 7.80769147600013E+00 -1.26638775354753E-15 3.04305587975749E+00 8.34827032999299E+00 2.16985682301601E+00 3.92460492232270E+00 Reduced coordinates (xred) 1.69728359031764E-01 1.69728359031764E-01 -6.37906239353825E-03 3.41046573199563E-01 3.41046573199564E-01 1.38421149331015E-02 6.96896488116129E-01 1.55701364169375E-01 1.32015245831743E-02 8.40996916442992E-01 3.39350353015812E-01 -1.08631290403782E-02 1.55701364169375E-01 6.96896488116128E-01 1.32015245831743E-02 3.39350353015812E-01 8.40996916442992E-01 -1.08631290403781E-02 6.72499639379796E-01 6.72499639379797E-01 -1.08601623008938E-02 8.37638312739235E-01 8.37638312739235E-01 -1.47202151439288E-02 5.90954513906571E-01 2.24056162743831E-01 1.30951681137247E-01 3.81117983809815E-01 3.81117983809814E-01 1.01537171546171E-01 2.24056162743831E-01 5.90954513906571E-01 1.30951681137247E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46538E-03 7.08580E-04 (free atoms) 4.87620097852521E-04 2.36886416217229E-21 -8.48621858456831E-04 -1.55335668610135E-04 -1.23160763103323E-21 8.81532541023832E-04 4.80051264131081E-04 2.50842626645054E-04 -1.46537712634184E-03 9.02046047289093E-05 -1.29191336946152E-04 1.30534582210829E-03 4.80051264131081E-04 -2.50842626645054E-04 -1.46537712634184E-03 9.02046047289093E-05 1.29191336946152E-04 1.30534582210829E-03 5.56953450550337E-04 3.11968815827703E-20 -6.64639633654345E-04 -7.60094790868313E-04 -3.59733844572119E-20 7.97580673115968E-06 -9.64795342609859E-04 2.27959998777166E-04 9.52696448666298E-04 6.59935858575328E-04 -4.13199956793070E-21 -9.61577144509313E-04 -9.64795342609859E-04 -2.27959998777166E-04 9.52696448666298E-04 Reduced forces (fred) -4.99476204648130E-03 -4.99476204648130E-03 2.54330871812154E-02 1.59112535651342E-03 1.59112535651342E-03 -2.64194160750314E-02 -3.43373645564018E-03 -6.40073035574414E-03 4.39171626752373E-02 -1.68802320156276E-03 -1.59934001604337E-04 -3.91210452152220E-02 -6.40073035574414E-03 -3.43373645564018E-03 4.39171626752373E-02 -1.59934001604337E-04 -1.68802320156276E-03 -3.91210452152220E-02 -5.70495344370934E-03 -5.70495344370934E-03 1.99191637339635E-02 7.78575909786522E-03 7.78575909786522E-03 -2.39033894675985E-04 1.12307038195879E-02 8.53436813340247E-03 -2.85521891696557E-02 -6.75981690262700E-03 -6.75981690262700E-03 2.88183424738093E-02 8.53436813340247E-03 1.12307038195879E-02 -2.85521891696557E-02 Scale of Primitive Cell (acell) [bohr] 1.18281088815989E+01 1.18281088815989E+01 2.99698704761906E+01 Real space primitive translations (rprimd) [bohr] 1.02431422914647E+01 -5.91405444079947E+00 0.00000000000000E+00 1.02431422914647E+01 5.91405444079947E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698704761906E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63105966660879E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278486603411E+01 1.18278486603411E+01 2.99698704761906E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.75767922096726E-06 0.00000000000000E+00 1.70920533052219E-06 0.00000000000000E+00 -6.01835802722373E-05 0.00000000000000E+00 1.70920533052219E-06 0.00000000000000E+00 -3.68409736642603E-06 Total energy (etotal) [Ha]= -8.68409786136461E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.43373E-07 Relative = 1.08632E-08 --- Iteration: ( 54/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840988868553 -8.684E+01 2.039E-07 2.802E-03 2.646E-03 3.914E-03 ETOT 2 -86.840980186153 8.682E-06 9.466E-09 1.837E-04 2.382E-03 1.932E-03 ETOT 3 -86.840979545740 6.404E-07 1.468E-08 3.343E-05 5.755E-04 1.484E-03 ETOT 4 -86.840979445770 9.997E-08 5.048E-09 5.670E-06 9.639E-05 1.477E-03 ETOT 5 -86.840979414490 3.128E-08 1.369E-09 1.879E-06 4.332E-05 1.479E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.332E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.94808134E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.71941175E-05 sigma(3 1)= 1.74200921E-06 sigma(3 3)= -1.14848481E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90030951 2 1.20000 2.63223079 3 1.90363 0.91422686 4 1.20000 2.59199960 5 1.90363 0.91422686 6 1.20000 2.59199960 7 1.90363 0.91321702 8 1.20000 2.62312231 9 1.41465 4.68000391 10 1.50737 2.82101062 11 1.41465 4.68000391 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810457270520370 Compensation charge over fine fft grid = 1.810442224086055 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04083 38.79041 0.00000 -0.00005 0.00045 0.00000 0.01228 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01343 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01401 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01350 0.00000 0.00000 -0.01343 0.00000 0.00000 19.66737 0.00000 0.00000 -0.00062 0.01228 0.00000 -0.01401 0.00010 0.00000 19.53466 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01350 0.00000 0.01709 19.62175 Atom # 11 0.64666 -1.86293 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86293 5.43641 -0.00718 -0.00567 -0.00208 0.05135 0.04060 0.01485 0.00265 -0.00718 -0.36438 -0.00114 -0.00098 1.26595 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36188 0.00026 0.00606 1.25251 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25184 -0.01886 0.05135 1.26595 0.00606 0.00524 -1.85687 -0.03081 -0.02690 -0.01489 0.04060 0.00606 1.25251 -0.00157 -0.03081 -1.78773 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25184 -0.02690 0.00877 -1.78563 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01682 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27304 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01682 -0.00004 0.00000 0.45495 0.10452 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10452 0.97737 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03328 -0.00884 0.00372 0.00687 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03758 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00884 -0.03758 1.88911 0.01705 -0.00381 0.05858 0.00962 0.00842 0.00372 -0.02734 0.01705 1.89984 0.08634 0.00949 0.03558 0.00085 0.00687 -0.01016 -0.00381 0.08634 1.74688 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05858 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47721569424254E+00 1.77124383289871E-15 -1.90488560135282E-01 6.98612500300533E+00 5.27892199586866E-16 4.13191379874834E-01 8.73330437459199E+00 -3.20019357958621E+00 3.95160608707408E-01 1.20911152059109E+01 -2.96695097815561E+00 -3.23481285513165E-01 8.73330437459199E+00 3.20019357958620E+00 3.95160608707409E-01 1.20911152059109E+01 2.96695097815561E+00 -3.23481285513163E-01 1.37771179986141E+01 8.37456514162978E-16 -3.23161307751513E-01 1.71600257301412E+01 -3.84711493022480E-16 -4.41079017837261E-01 8.34804838718286E+00 -2.17005414641583E+00 3.92281420792796E+00 7.80713967580828E+00 1.47916745120162E-15 3.04198942084950E+00 8.34804838718286E+00 2.17005414641583E+00 3.92281420792796E+00 Reduced coordinates (xred) 1.69734091175491E-01 1.69734091175492E-01 -6.35601162199157E-03 3.41015249697299E-01 3.41015249697299E-01 1.37869130341794E-02 6.96859450031528E-01 1.55741947940260E-01 1.31852822012714E-02 8.41045627463868E-01 3.39366881413011E-01 -1.07935658118171E-02 1.55741947940261E-01 6.96859450031528E-01 1.31852822012714E-02 3.39366881413011E-01 8.41045627463868E-01 -1.07935658118171E-02 6.72505477984642E-01 6.72505477984642E-01 -1.07828891477151E-02 8.37636093923140E-01 8.37636093923140E-01 -1.47174368980439E-02 5.90961246683916E-01 2.24028981522892E-01 1.30892126428991E-01 3.81091618718839E-01 3.81091618718839E-01 1.01501738997678E-01 2.24028981522892E-01 5.90961246683916E-01 1.30892126428991E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47880E-03 7.23615E-04 (free atoms) 4.32110924157606E-04 1.42304015004313E-20 -9.01683543170017E-04 -2.03379734612606E-05 9.39269939100716E-21 9.42133473751756E-04 4.71523970978975E-04 1.24870603596436E-04 -1.47879629713255E-03 2.71172095405803E-05 -5.34468595522484E-05 1.32830053879957E-03 4.71523970978975E-04 -1.24870603596436E-04 -1.47879629713255E-03 2.71172095405803E-05 5.34468595522484E-05 1.32830053879957E-03 5.77731752962157E-04 1.12399977140924E-20 -7.48118877478055E-04 -6.86872456980850E-04 2.51302159369914E-20 2.48463803151628E-05 -9.87244274127298E-04 2.83470815819626E-04 1.00525815693530E-03 6.74573940537831E-04 2.17585760679731E-20 -1.02670223062350E-03 -9.87244274127298E-04 -2.83470815819626E-04 1.00525815693530E-03 Reduced forces (fred) -4.42616706145663E-03 -4.42616706145663E-03 2.70232985795449E-02 2.08324444484949E-04 2.08324444484948E-04 -2.82355759466013E-02 -4.09138946120283E-03 -5.56837034747610E-03 4.43192671957230E-02 -5.93852184706140E-04 3.83221438902480E-05 -3.98089355575418E-02 -5.56837034747610E-03 -4.09138946120283E-03 4.43192671957230E-02 3.83221438902481E-05 -5.93852184706140E-04 -3.98089355575418E-02 -5.91777970044104E-03 -5.91777970044104E-03 2.24209923228814E-02 7.03572178934674E-03 7.03572178934674E-03 -7.44641686058774E-04 1.17889277803082E-02 8.43600912112562E-03 -3.01274116957723E-02 -6.90974652387297E-03 -6.90974652387297E-03 3.07700868454159E-02 8.43600912112562E-03 1.17889277803082E-02 -3.01274116957723E-02 Scale of Primitive Cell (acell) [bohr] 1.18280911898741E+01 1.18280911898741E+01 2.99698256491851E+01 Real space primitive translations (rprimd) [bohr] 1.02431269704310E+01 -5.91404559493706E+00 0.00000000000000E+00 1.02431269704310E+01 5.91404559493706E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698256491851E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104337331634E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278309690055E+01 1.18278309690055E+01 2.99698256491851E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.94808134153685E-06 0.00000000000000E+00 1.74200920964079E-06 0.00000000000000E+00 -5.71941174517329E-05 0.00000000000000E+00 1.74200920964079E-06 0.00000000000000E+00 -1.14848481022605E-06 Total energy (etotal) [Ha]= -8.68409794144904E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.00844E-07 Relative =-9.22196E-09 --- Iteration: ( 55/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840985847382 -8.684E+01 1.608E-07 2.233E-03 2.386E-03 3.503E-03 ETOT 2 -86.840979464563 6.383E-06 7.907E-09 1.574E-04 2.222E-03 1.808E-03 ETOT 3 -86.840979031459 4.331E-07 1.784E-08 3.641E-05 5.430E-04 1.597E-03 ETOT 4 -86.840978955053 7.641E-08 4.574E-09 5.247E-06 1.090E-04 1.571E-03 ETOT 5 -86.840978940754 1.430E-08 2.515E-09 1.507E-06 3.536E-05 1.555E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 3.536E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.47888806E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.75877125E-05 sigma(3 1)= 1.77565067E-06 sigma(3 3)= -1.61888279E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90023517 2 1.20000 2.63218991 3 1.90363 0.91431670 4 1.20000 2.59030018 5 1.90363 0.91431670 6 1.20000 2.59030018 7 1.90363 0.91409877 8 1.20000 2.62430220 9 1.41465 4.68097181 10 1.50737 2.82319891 11 1.41465 4.68097181 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810503131632811 Compensation charge over fine fft grid = 1.810484065402441 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04079 38.79048 0.00000 -0.00005 0.00044 0.00000 0.01233 -0.07368 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01350 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01408 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01357 0.00000 0.00000 -0.01350 0.00000 0.00000 19.66926 0.00000 0.00000 -0.00062 0.01233 0.00000 -0.01408 0.00010 0.00000 19.53653 0.01702 0.00353 -0.07368 0.00000 0.00010 -0.01357 0.00000 0.01702 19.62370 Atom # 11 0.64667 -1.86295 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86295 5.43646 -0.00718 -0.00567 -0.00208 0.05135 0.04059 0.01486 0.00266 -0.00718 -0.36439 -0.00114 -0.00098 1.26601 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00605 1.25257 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25190 -0.01886 0.05135 1.26601 0.00605 0.00524 -1.85718 -0.03079 -0.02691 -0.01489 0.04059 0.00605 1.25257 -0.00157 -0.03079 -1.78803 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25190 -0.02691 0.00877 -1.78592 Augmentation waves occupancies Rhoij: Atom # 1 1.16805 -0.00155 0.00000 0.01691 -0.11277 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27354 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01691 -0.00004 0.00000 0.45503 0.10418 0.00000 -0.00042 -0.00015 -0.11277 0.00007 0.00000 0.10418 0.97821 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03328 -0.00879 0.00365 0.00689 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03758 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00879 -0.03758 1.88914 0.01699 -0.00381 0.05859 0.00961 0.00842 0.00365 -0.02733 0.01699 1.90000 0.08633 0.00948 0.03558 0.00085 0.00689 -0.01016 -0.00381 0.08633 1.74690 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05859 0.00948 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47734769180054E+00 9.35164932480804E-16 -1.89830369075225E-01 6.98562919581421E+00 -1.13007924013494E-15 4.11617948849650E-01 8.73330365436702E+00 -3.19983658431612E+00 3.94732648099346E-01 1.20916967914847E+01 -2.96710298454320E+00 -3.21551858312332E-01 8.73330365436701E+00 3.19983658431611E+00 3.94732648099348E-01 1.20916967914847E+01 2.96710298454320E+00 -3.21551858312331E-01 1.37772280903275E+01 1.88244574658503E-16 -3.20971420253648E-01 1.71599803848105E+01 -3.01145461750484E-17 -4.41154569749363E-01 8.34776009273112E+00 -2.17024078130089E+00 3.92122237682922E+00 7.80660674463267E+00 3.45175240791909E-15 3.04094697907591E+00 8.34776009273112E+00 2.17024078130089E+00 3.92122237682922E+00 Reduced coordinates (xred) 1.69740923987403E-01 1.69740923987403E-01 -6.33406436838958E-03 3.40991830390396E-01 3.40991830390396E-01 1.37344440507567E-02 6.96830832243238E-01 1.55772452294725E-01 1.31710327148726E-02 8.41088798282506E-01 3.39383198119662E-01 -1.07292114441314E-02 1.55772452294725E-01 6.96830832243237E-01 1.31710327148727E-02 3.39383198119662E-01 8.41088798282506E-01 -1.07292114441314E-02 6.72512395453476E-01 6.72512395453476E-01 -1.07098439844174E-02 8.37635802997671E-01 8.37635802997671E-01 -1.47199916157480E-02 5.90964309426143E-01 2.23999644110332E-01 1.30839312269173E-01 3.81066479249338E-01 3.81066479249338E-01 1.01467188838967E-01 2.23999644110332E-01 5.90964309426143E-01 1.30839312269173E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55511E-03 7.60784E-04 (free atoms) 3.81988032506207E-04 -7.16547599328166E-21 -9.28376549082073E-04 1.46396686478452E-04 1.14382061651936E-20 1.08209060944319E-03 4.77590857864399E-04 -6.82417163399398E-06 -1.55510941683060E-03 -6.35807326217307E-05 3.08581644121878E-05 1.29981966113430E-03 4.77590857864399E-04 6.82417163399395E-06 -1.55510941683060E-03 -6.35807326217307E-05 -3.08581644121877E-05 1.29981966113430E-03 6.03306655979851E-04 -1.30398623182588E-20 -8.06534992872321E-04 -6.08680543409697E-04 -2.02884673046901E-20 2.74159177308175E-05 -1.01897435293901E-03 3.79942069473239E-04 1.14947249562295E-03 6.86917623837878E-04 3.67483259444325E-20 -1.16296046507291E-03 -1.01897435293901E-03 -3.79942069473239E-04 1.14947249562295E-03 Reduced forces (fred) -3.91274293767090E-03 -3.91274293767090E-03 2.78232194533004E-02 -1.49955640588734E-03 -1.49955640588734E-03 -3.24299924687474E-02 -4.93237093850135E-03 -4.85165419937910E-03 4.66062511177744E-02 8.33760194791897E-04 4.68767849897964E-04 -3.89552792099417E-02 -4.85165419937910E-03 -4.93237093850135E-03 4.66062511177744E-02 4.68767849897964E-04 8.33760194791897E-04 -3.89552792099417E-02 -6.17973249566831E-03 -6.17973249566831E-03 2.41716576378847E-02 6.23477778059781E-03 6.23477778059781E-03 -8.21648388568602E-04 1.26844492858881E-02 8.19047015580995E-03 -3.44494112145253E-02 -7.03616828987870E-03 -7.03616828987870E-03 3.48536423795160E-02 8.19047015580995E-03 1.26844492858881E-02 -3.44494112145253E-02 Scale of Primitive Cell (acell) [bohr] 1.18280640422596E+01 1.18280640422596E+01 2.99697568629997E+01 Real space primitive translations (rprimd) [bohr] 1.02431034605968E+01 -5.91403202112979E+00 0.00000000000000E+00 1.02431034605968E+01 5.91403202112979E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697568629997E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101837166443E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278038219882E+01 1.18278038219882E+01 2.99697568629997E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.47888806232619E-06 0.00000000000000E+00 1.77565066998228E-06 0.00000000000000E+00 -5.75877124984951E-05 0.00000000000000E+00 1.77565066998228E-06 0.00000000000000E+00 -1.61888278974292E-06 Total energy (etotal) [Ha]= -8.68409789407541E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.73736E-07 Relative = 5.45522E-09 --- Iteration: ( 56/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840983411519 -8.684E+01 6.304E-08 1.614E-03 1.761E-03 2.843E-03 ETOT 2 -86.840979759694 3.652E-06 1.100E-08 2.472E-04 1.593E-03 1.474E-03 ETOT 3 -86.840979380266 3.794E-07 1.976E-08 2.728E-05 3.492E-04 1.720E-03 ETOT 4 -86.840979322754 5.751E-08 3.923E-09 7.471E-06 1.685E-04 1.650E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.685E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.80909547E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.99912159E-05 sigma(3 1)= 1.73739452E-06 sigma(3 3)= -3.67856844E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89984970 2 1.20000 2.63315968 3 1.90363 0.91424998 4 1.20000 2.59084421 5 1.90363 0.91424998 6 1.20000 2.59084421 7 1.90363 0.91348111 8 1.20000 2.62417646 9 1.41465 4.68142328 10 1.50737 2.82192688 11 1.41465 4.68142328 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810552141870374 Compensation charge over fine fft grid = 1.810490169310931 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04075 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04075 38.79113 0.00000 -0.00005 0.00045 0.00000 0.01229 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01355 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01413 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01362 0.00000 0.00000 -0.01355 0.00000 0.00000 19.67122 0.00000 0.00000 -0.00062 0.01229 0.00000 -0.01413 0.00010 0.00000 19.53849 0.01706 0.00354 -0.07380 0.00000 0.00010 -0.01362 0.00000 0.01706 19.62561 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86290 5.43631 -0.00718 -0.00567 -0.00207 0.05135 0.04059 0.01485 0.00266 -0.00718 -0.36436 -0.00114 -0.00098 1.26588 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01886 0.05135 1.26588 0.00606 0.00524 -1.85651 -0.03081 -0.02690 -0.01489 0.04059 0.00606 1.25244 -0.00157 -0.03081 -1.78736 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25177 -0.02690 0.00877 -1.78526 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01684 -0.11291 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27317 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01684 -0.00004 0.00000 0.45494 0.10440 0.00000 -0.00042 -0.00015 -0.11291 0.00007 0.00000 0.10440 0.97764 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03327 -0.00882 0.00367 0.00687 -0.01357 -0.00975 -0.00321 0.03327 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00882 -0.03759 1.88917 0.01703 -0.00381 0.05859 0.00961 0.00842 0.00367 -0.02733 0.01703 1.89997 0.08632 0.00948 0.03558 0.00085 0.00687 -0.01016 -0.00381 0.08632 1.74696 0.00851 0.00086 0.02902 -0.01357 -0.00186 0.05859 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47727604981159E+00 1.68624450493358E-15 -1.90219078092684E-01 6.98597517943804E+00 -9.37959203907499E-16 4.12570912616950E-01 8.73331124688120E+00 -3.20007772039682E+00 3.95013805117489E-01 1.20913318735982E+01 -2.96700617108427E+00 -3.22746437639596E-01 8.73331124688119E+00 3.20007772039682E+00 3.95013805117491E-01 1.20913318735982E+01 2.96700617108427E+00 -3.22746437639594E-01 1.37771616310905E+01 -1.53120194600062E-15 -3.22281092271804E-01 1.71600058484451E+01 1.02463188072236E-16 -4.41189045342648E-01 8.34788984491054E+00 -2.17011803463156E+00 3.92221583474513E+00 7.80694275472757E+00 3.65733739641794E-15 3.04157793942777E+00 8.34788984491054E+00 2.17011803463156E+00 3.92221583474513E+00 Reduced coordinates (xred) 1.69737246659393E-01 1.69737246659393E-01 -6.34702767089202E-03 3.41008356886973E-01 3.41008356886973E-01 1.37662269465371E-02 6.96850849648649E-01 1.55752270742350E-01 1.31804000766077E-02 8.41061907237931E-01 3.39373209945656E-01 -1.07690595019193E-02 1.55752270742351E-01 6.96850849648649E-01 1.31804000766077E-02 3.39373209945656E-01 8.41061907237931E-01 -1.07690595019192E-02 6.72508437220404E-01 6.72508437220404E-01 -1.07535323531416E-02 8.37636156477127E-01 8.37636156477127E-01 -1.47211263295042E-02 5.90959637943492E-01 2.24016117442853E-01 1.30872321977128E-01 3.81082476350059E-01 3.81082476350060E-01 1.01488134304365E-01 2.24016117442853E-01 5.90959637943492E-01 1.30872321977128E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.64968E-03 7.75866E-04 (free atoms) 4.60164277976599E-04 -1.16052093939049E-20 -9.10927451610930E-04 8.33826504299804E-05 -1.11916589014731E-20 1.09392420972397E-03 4.32901455641179E-04 5.27320103766829E-05 -1.64967834195108E-03 -3.14092469281010E-05 -1.15421559275756E-05 1.31440723409024E-03 4.32901455641179E-04 -5.27320103766828E-05 -1.64967834195108E-03 -3.14092469281010E-05 1.15421559275755E-05 1.31440723409024E-03 6.31817761070977E-04 -2.36941246579243E-20 -7.81511699342875E-04 -6.38178723882007E-04 -1.25883872614241E-20 6.00154349662204E-05 -9.91867306283761E-04 3.34131961654143E-04 1.20153676456349E-03 6.43564229545816E-04 2.22451059183003E-20 -1.19403180714166E-03 -9.91867306283761E-04 -3.34131961654142E-04 1.20153676456349E-03 Reduced forces (fred) -4.71351531345911E-03 -4.71351531345911E-03 2.73003032347575E-02 -8.54098022138318E-04 -8.54098022138318E-04 -3.27846774059703E-02 -4.12239997803890E-03 -4.74611823617677E-03 4.94405113112262E-02 2.53467755312399E-04 3.89989259781465E-04 -3.93925070554892E-02 -4.74611823617677E-03 -4.12239997803890E-03 4.94405113112262E-02 3.89989259781464E-04 2.53467755312399E-04 -3.93925070554892E-02 -6.47178156726661E-03 -6.47178156726661E-03 2.34217404864025E-02 6.53693763663812E-03 6.53693763663812E-03 -1.79864990394810E-03 1.21358794450235E-02 8.18374100724331E-03 -3.60098029346721E-02 -6.59210198691907E-03 -6.59210198691907E-03 3.57848809466286E-02 8.18374100724331E-03 1.21358794450235E-02 -3.60098029346721E-02 Scale of Primitive Cell (acell) [bohr] 1.18280766024742E+01 1.18280766024742E+01 2.99697886878678E+01 Real space primitive translations (rprimd) [bohr] 1.02431143377427E+01 -5.91403830123711E+00 0.00000000000000E+00 1.02431143377427E+01 5.91403830123711E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697886878678E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102993900588E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278163819265E+01 1.18278163819265E+01 2.99697886878678E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.80909546545251E-06 0.00000000000000E+00 1.73739451554744E-06 0.00000000000000E+00 -5.99912159144841E-05 0.00000000000000E+00 1.73739451554744E-06 0.00000000000000E+00 -3.67856843969133E-06 Total energy (etotal) [Ha]= -8.68409793227539E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.82000E-07 Relative =-4.39884E-09 --- Iteration: ( 57/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841003771987 -8.684E+01 4.155E-07 1.033E-02 4.048E-03 5.142E-03 ETOT 2 -86.840980541635 2.323E-05 6.931E-08 1.238E-03 3.745E-03 1.505E-03 ETOT 3 -86.840978568871 1.973E-06 1.028E-07 1.872E-04 8.027E-04 1.724E-03 ETOT 4 -86.840978232068 3.368E-07 2.620E-08 3.007E-05 3.979E-04 1.567E-03 ETOT 5 -86.840978227696 4.372E-09 5.340E-09 6.178E-06 9.041E-05 1.477E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.041E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00178672E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.04360196E-05 sigma(3 1)= 1.69740212E-06 sigma(3 3)= -3.90637865E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89938161 2 1.20000 2.63070858 3 1.90363 0.91397961 4 1.20000 2.59134542 5 1.90363 0.91397961 6 1.20000 2.59134542 7 1.90363 0.91328988 8 1.20000 2.62304332 9 1.41465 4.67817680 10 1.50737 2.82285153 11 1.41465 4.67817680 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810476312068802 Compensation charge over fine fft grid = 1.810391855390458 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04079 38.79129 0.00000 -0.00005 0.00045 0.00000 0.01218 -0.07401 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66954 0.00000 0.00000 -0.00061 0.01218 0.00000 -0.01406 0.00010 0.00000 19.53683 0.01717 0.00355 -0.07401 0.00000 0.00010 -0.01355 0.00000 0.01717 19.62384 Atom # 11 0.64664 -1.86284 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86284 5.43611 -0.00718 -0.00567 -0.00207 0.05134 0.04060 0.01484 0.00265 -0.00718 -0.36433 -0.00114 -0.00098 1.26569 0.00607 0.00523 0.00209 -0.00567 -0.00114 -0.36183 0.00026 0.00607 1.25225 -0.00156 0.00076 -0.00207 -0.00098 0.00026 -0.36165 0.00523 -0.00156 1.25158 -0.01886 0.05134 1.26569 0.00607 0.00523 -1.85549 -0.03086 -0.02688 -0.01489 0.04060 0.00607 1.25225 -0.00156 -0.03086 -1.78636 0.00875 -0.00542 0.01484 0.00523 -0.00156 1.25158 -0.02688 0.00875 -1.78426 Augmentation waves occupancies Rhoij: Atom # 1 1.16780 -0.00155 0.00000 0.01666 -0.11322 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27226 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45479 0.10493 0.00000 -0.00042 -0.00016 -0.11322 0.00007 0.00000 0.10493 0.97628 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03327 -0.00889 0.00380 0.00684 -0.01357 -0.00974 -0.00321 0.03327 0.00241 -0.03757 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00889 -0.03757 1.88908 0.01711 -0.00383 0.05857 0.00963 0.00841 0.00380 -0.02734 0.01711 1.89968 0.08632 0.00950 0.03558 0.00086 0.00684 -0.01015 -0.00383 0.08632 1.74687 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718124915308E+00 3.26587516109345E-15 -1.91125077233752E-01 6.98683420648453E+00 -1.76666897050544E-15 4.15040100952488E-01 8.73325042706328E+00 -3.20067709990390E+00 3.95599068397803E-01 1.20903898445639E+01 -2.96678462255636E+00 -3.25851804088406E-01 8.73325042706328E+00 3.20067709990391E+00 3.95599068397802E-01 1.20903898445639E+01 2.96678462255636E+00 -3.25851804088403E-01 1.37770022857948E+01 -3.48179150922902E-15 -3.25432264525621E-01 1.71600532594698E+01 1.67433642275377E-16 -4.41236713596305E-01 8.34827815423560E+00 -2.16982698025854E+00 3.92478413228452E+00 7.80776120580294E+00 2.57831649851455E-15 3.04314077113793E+00 8.34827815423560E+00 2.16982698025855E+00 3.92478413228452E+00 Reduced coordinates (xred) 1.69732237749774E-01 1.69732237749774E-01 -6.37724375630969E-03 3.41049522495305E-01 3.41049522495305E-01 1.38485850769874E-02 6.96896989246730E-01 1.55698277782079E-01 1.31998988591974E-02 8.40995303311861E-01 3.39345194661773E-01 -1.08726516330640E-02 1.55698277782079E-01 6.96896989246731E-01 1.31998988591974E-02 3.39345194661773E-01 8.40995303311861E-01 -1.08726516330639E-02 6.72499147986969E-01 6.72499147986968E-01 -1.08586529150725E-02 8.37636588643323E-01 8.37636588643323E-01 -1.47226837920133E-02 5.90952657682829E-01 2.24059175721648E-01 1.30957723940449E-01 3.81121571272589E-01 3.81121571272589E-01 1.01540053054240E-01 2.24059175721648E-01 5.90952657682829E-01 1.30957723940450E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47697E-03 7.10585E-04 (free atoms) 4.71123352854768E-04 -1.96610950684280E-20 -8.63887308875006E-04 -1.63336965855673E-04 3.03100795764465E-22 8.76285294537657E-04 4.83556121145400E-04 2.54040609658767E-04 -1.47696579441046E-03 9.96185954505567E-05 -1.30815854936403E-04 1.32241250769664E-03 4.83556121145400E-04 -2.54040609658767E-04 -1.47696579441046E-03 9.96185954505567E-05 1.30815854936403E-04 1.32241250769664E-03 5.45708818415004E-04 6.43231552322392E-21 -6.85459042616753E-04 -7.57904234538954E-04 3.19301390757729E-20 2.75059253088347E-05 -9.59658868165914E-04 2.14711402853603E-04 9.47483335135158E-04 6.57377332264770E-04 2.64673124272362E-20 -9.40304965197409E-04 -9.59658868165914E-04 -2.14711402853603E-04 9.47483335135158E-04 Reduced forces (fred) -4.82578121370144E-03 -4.82578121370144E-03 2.58905782716291E-02 1.67308297615271E-03 1.67308297615271E-03 -2.62621441169792E-02 -3.45072249557430E-03 -6.45554103839727E-03 4.42644522171532E-02 -1.79405867100627E-03 -2.46755241306053E-04 -3.96325124656448E-02 -6.45554103839727E-03 -3.45072249557430E-03 4.42644522171532E-02 -2.46755241306053E-04 -1.79405867100627E-03 -3.96325124656448E-02 -5.58977038200470E-03 -5.58977038200470E-03 2.05431088204963E-02 7.76331717513127E-03 7.76331717513127E-03 -8.24348621429982E-04 1.10997319124460E-02 8.56010328568173E-03 -2.83959391431809E-02 -6.73360630742163E-03 -6.73360630742163E-03 2.81808044296289E-02 8.56010328568173E-03 1.10997319124460E-02 -2.83959391431809E-02 Scale of Primitive Cell (acell) [bohr] 1.18281031794842E+01 1.18281031794842E+01 2.99698560282648E+01 Real space primitive translations (rprimd) [bohr] 1.02431373534333E+01 -5.91405158974211E+00 0.00000000000000E+00 1.02431373534333E+01 5.91405158974211E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698560282648E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63105441520918E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278429583518E+01 1.18278429583518E+01 2.99698560282648E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.00178672164916E-05 0.00000000000000E+00 1.69740211752258E-06 0.00000000000000E+00 -6.04360195594161E-05 0.00000000000000E+00 1.69740211752258E-06 0.00000000000000E+00 -3.90637864511006E-06 Total energy (etotal) [Ha]= -8.68409782276965E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.09506E-06 Relative = 1.26099E-08 --- Iteration: ( 58/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840990892316 -8.684E+01 2.403E-07 3.463E-03 3.062E-03 4.260E-03 ETOT 2 -86.840980149519 1.074E-05 1.127E-08 2.147E-04 2.722E-03 2.012E-03 ETOT 3 -86.840979361333 7.882E-07 1.617E-08 3.200E-05 6.208E-04 1.433E-03 ETOT 4 -86.840979243417 1.179E-07 5.861E-09 5.972E-06 9.925E-05 1.456E-03 ETOT 5 -86.840979202419 4.100E-08 1.652E-09 2.063E-06 3.770E-05 1.473E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 3.770E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.76256207E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.70035095E-05 sigma(3 1)= 1.73714457E-06 sigma(3 3)= -9.67577198E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90030514 2 1.20000 2.63221981 3 1.90363 0.91421903 4 1.20000 2.59199263 5 1.90363 0.91421903 6 1.20000 2.59199263 7 1.90363 0.91330925 8 1.20000 2.62432775 9 1.41465 4.68000595 10 1.50737 2.82103234 11 1.41465 4.68000595 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810450961250576 Compensation charge over fine fft grid = 1.810442939488491 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04084 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04084 38.79036 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01343 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01400 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01349 0.00000 0.00000 -0.01343 0.00000 0.00000 19.66708 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01400 0.00010 0.00000 19.53437 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01349 0.00000 0.01709 19.62147 Atom # 11 0.64667 -1.86294 0.00265 0.00209 0.00076 -0.01886 -0.01490 -0.00542 -1.86294 5.43643 -0.00718 -0.00568 -0.00207 0.05135 0.04061 0.01485 0.00265 -0.00718 -0.36438 -0.00114 -0.00098 1.26597 0.00606 0.00524 0.00209 -0.00568 -0.00114 -0.36188 0.00026 0.00606 1.25253 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25186 -0.01886 0.05135 1.26597 0.00606 0.00524 -1.85696 -0.03082 -0.02689 -0.01490 0.04061 0.00606 1.25253 -0.00157 -0.03082 -1.78782 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25186 -0.02689 0.00877 -1.78571 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01682 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27301 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01682 -0.00004 0.00000 0.45495 0.10452 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10452 0.97739 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03328 -0.00884 0.00373 0.00687 -0.01357 -0.00975 -0.00321 0.03328 0.00241 -0.03758 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00884 -0.03758 1.88911 0.01705 -0.00381 0.05858 0.00962 0.00842 0.00373 -0.02734 0.01705 1.89984 0.08633 0.00949 0.03558 0.00085 0.00687 -0.01015 -0.00381 0.08633 1.74687 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05858 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47726552858956E+00 2.52652528640057E-15 -1.90415090947470E-01 6.98618379015170E+00 -1.76158896873202E-15 4.13177835490784E-01 8.73329404781953E+00 -3.20021983855485E+00 3.95140172344700E-01 1.20910995091101E+01 -2.96695852806678E+00 -3.23521581712523E-01 8.73329404781953E+00 3.20021983855485E+00 3.95140172344701E-01 1.20910995091101E+01 2.96695852806678E+00 -3.23521581712520E-01 1.37771202083583E+01 -1.89177838368989E-15 -3.22995262278299E-01 1.71600064155096E+01 -3.91544267830570E-17 -4.41216760940607E-01 8.34797862792656E+00 -2.17004335722297E+00 3.92284097458530E+00 7.80715288908315E+00 3.12880277973184E-15 3.04196065652284E+00 8.34797862792656E+00 2.17004335722297E+00 3.92284097458530E+00 Reduced coordinates (xred) 1.69736660792359E-01 1.69736660792359E-01 -6.35356531312001E-03 3.41018394618556E-01 3.41018394618556E-01 1.37864722310715E-02 6.96861728631946E-01 1.55739349546828E-01 1.31846109483104E-02 8.41046178599725E-01 3.39365750895302E-01 -1.07949190864366E-02 1.55739349546828E-01 6.96861728631947E-01 1.31846109483105E-02 3.39365750895302E-01 8.41046178599725E-01 -1.07949190864365E-02 6.72506128817319E-01 6.72506128817318E-01 -1.07773574274091E-02 8.37635827404155E-01 8.37635827404155E-01 -1.47220448438761E-02 5.90957406470344E-01 2.24026669390539E-01 1.30893125229695E-01 3.81092571387811E-01 3.81092571387812E-01 1.01500861171193E-01 2.24026669390539E-01 5.90957406470344E-01 1.30893125229695E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47340E-03 7.21628E-04 (free atoms) 4.27565278289958E-04 -2.39871481576842E-20 -9.06427876027807E-04 -2.39009003086005E-05 -5.68736747333567E-21 9.34296467592257E-04 4.71643169441242E-04 1.27481602860680E-04 -1.47340263305564E-03 3.26762481104309E-05 -5.49951781333483E-05 1.33531579368309E-03 4.71643169441242E-04 -1.27481602860680E-04 -1.47340263305564E-03 3.26762481104309E-05 5.49951781333483E-05 1.33531579368309E-03 5.71074897100067E-04 1.72482264260868E-20 -7.60295905064718E-04 -6.84084624302462E-04 -1.40505103949812E-20 2.75234061920256E-05 -9.83374633774493E-04 2.74705186694499E-04 9.96474609138600E-04 6.67455781666677E-04 8.77872085747678E-21 -1.01187163222385E-03 -9.83374633774493E-04 -2.74705186694498E-04 9.96474609138600E-04 Reduced forces (fred) -4.37960189766617E-03 -4.37960189766617E-03 2.71654634752469E-02 2.44819758905889E-04 2.44819758905889E-04 -2.80006796311845E-02 -4.07716556566512E-03 -5.58502837191341E-03 4.41575843717517E-02 -6.59950416463606E-04 -9.46295968993181E-06 -4.00191492126015E-02 -5.58502837191341E-03 -4.07716556566512E-03 4.41575843717517E-02 -9.46295968993186E-06 -6.59950416463606E-04 -4.00191492126015E-02 -5.84958795777808E-03 -5.84958795777808E-03 2.27859173196719E-02 7.00716000780478E-03 7.00716000780478E-03 -8.24871018861869E-04 1.16974407882436E-02 8.44820541305926E-03 -2.98641461879921E-02 -6.83682879883723E-03 -6.83682879883723E-03 3.03255919128113E-02 8.44820541305926E-03 1.16974407882436E-02 -2.98641461879921E-02 Scale of Primitive Cell (acell) [bohr] 1.18280816401107E+01 1.18280816401107E+01 2.99698014521494E+01 Real space primitive translations (rprimd) [bohr] 1.02431187003359E+01 -5.91404082005535E+00 0.00000000000000E+00 1.02431187003359E+01 5.91404082005535E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698014521494E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103457842882E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278214194522E+01 1.18278214194522E+01 2.99698014521494E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.76256206961645E-06 0.00000000000000E+00 1.73714456819752E-06 0.00000000000000E+00 -5.70035095133478E-05 0.00000000000000E+00 1.73714456819752E-06 0.00000000000000E+00 -9.67577197624182E-07 Total energy (etotal) [Ha]= -8.68409792024191E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.74723E-07 Relative =-1.12242E-08 --- Iteration: ( 59/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840992450030 -8.684E+01 3.335E-07 4.329E-03 3.348E-03 4.521E-03 ETOT 2 -86.840979887746 1.256E-05 1.569E-08 2.813E-04 3.103E-03 2.049E-03 ETOT 3 -86.840979040644 8.471E-07 2.784E-08 5.715E-05 6.901E-04 1.593E-03 ETOT 4 -86.840978911029 1.296E-07 8.365E-09 7.961E-06 1.254E-04 1.576E-03 ETOT 5 -86.840978878775 3.225E-08 4.381E-09 2.501E-06 4.353E-05 1.569E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.353E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.98366574E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.70425816E-05 sigma(3 1)= 1.79127066E-06 sigma(3 3)= -1.15877072E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90027276 2 1.20000 2.63334833 3 1.90363 0.91423149 4 1.20000 2.59030034 5 1.90363 0.91423149 6 1.20000 2.59030034 7 1.90363 0.91431512 8 1.20000 2.62178892 9 1.41465 4.68165860 10 1.50737 2.82382612 11 1.41465 4.68165860 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810508640088192 Compensation charge over fine fft grid = 1.810486926427121 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04079 38.79035 0.00000 -0.00005 0.00044 0.00000 0.01235 -0.07363 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01350 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01408 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01357 0.00000 0.00000 -0.01350 0.00000 0.00000 19.66906 0.00000 0.00000 -0.00062 0.01235 0.00000 -0.01408 0.00010 0.00000 19.53633 0.01700 0.00353 -0.07363 0.00000 0.00010 -0.01357 0.00000 0.01700 19.62353 Atom # 11 0.64668 -1.86296 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86296 5.43652 -0.00718 -0.00567 -0.00208 0.05135 0.04060 0.01486 0.00266 -0.00718 -0.36440 -0.00114 -0.00098 1.26607 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36190 0.00026 0.00605 1.25263 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36172 0.00524 -0.00157 1.25196 -0.01886 0.05135 1.26607 0.00605 0.00524 -1.85749 -0.03078 -0.02691 -0.01489 0.04060 0.00605 1.25263 -0.00157 -0.03078 -1.78833 0.00878 -0.00543 0.01486 0.00524 -0.00157 1.25196 -0.02691 0.00878 -1.78623 Augmentation waves occupancies Rhoij: Atom # 1 1.16809 -0.00155 0.00000 0.01695 -0.11271 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27371 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01695 -0.00004 0.00000 0.45505 0.10404 0.00000 -0.00042 -0.00015 -0.11271 0.00007 0.00000 0.10404 0.97849 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00877 0.00363 0.00690 -0.01357 -0.00975 -0.00321 0.03329 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00877 -0.03759 1.88913 0.01697 -0.00380 0.05859 0.00960 0.00842 0.00363 -0.02733 0.01697 1.90005 0.08632 0.00947 0.03558 0.00085 0.00690 -0.01016 -0.00380 0.08632 1.74690 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05859 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47741846357148E+00 1.61745814548710E-15 -1.89577280334816E-01 6.98555503921658E+00 -1.94588323679121E-15 4.10992188257624E-01 8.73330434656617E+00 -3.19976572644662E+00 3.94622871754509E-01 1.20918972323776E+01 -2.96714196596338E+00 -3.20834243918221E-01 8.73330434656617E+00 3.19976572644662E+00 3.94622871754512E-01 1.20918972323776E+01 2.96714196596338E+00 -3.20834243918220E-01 1.37772775274381E+01 1.86259752946487E-15 -3.20144674478273E-01 1.71599759888378E+01 3.96850541698386E-16 -4.41361005594653E-01 8.34755481926790E+00 -2.17030567519573E+00 3.92068892287074E+00 7.80639348696378E+00 3.05241597951994E-15 3.04053302918593E+00 8.34755481926790E+00 2.17030567519573E+00 3.92068892287073E+00 Reduced coordinates (xred) 1.69744662492585E-01 1.69744662492585E-01 -6.32563014346330E-03 3.40988780866299E-01 3.40988780866298E-01 1.37135872514831E-02 6.96826040822321E-01 1.55778737281014E-01 1.31673918333554E-02 8.41103284894162E-01 3.39390254268161E-01 -1.07052847303224E-02 1.55778737281014E-01 6.96826040822321E-01 1.31673918333554E-02 3.39390254268161E-01 8.41103284894162E-01 -1.07052847303224E-02 6.72515933431774E-01 6.72515933431775E-01 -1.06822758485216E-02 8.37636989370134E-01 8.37636989370134E-01 -1.47269043854201E-02 5.90960764165394E-01 2.23984512210519E-01 1.30821731326943E-01 3.81056706752527E-01 3.81056706752528E-01 1.01453546266969E-01 2.23984512210520E-01 5.90960764165394E-01 1.30821731326943E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56901E-03 7.71202E-04 (free atoms) 3.60932220145911E-04 1.58204745758727E-20 -9.47322985044893E-04 1.88002706504724E-04 1.21502549752033E-20 1.12067619792462E-03 4.84423757293647E-04 -4.62763912848219E-05 -1.56900983261539E-03 -8.35706123830029E-05 5.00709605618604E-05 1.30569954419164E-03 4.84423757293647E-04 4.62763912848219E-05 -1.56900983261539E-03 -8.35706123830029E-05 -5.00709605618604E-05 1.30569954419164E-03 6.07851309387910E-04 4.94543140772466E-20 -8.40914948110593E-04 -5.86763520423881E-04 2.70410696218301E-20 3.73775729030451E-05 -1.03127883424649E-03 4.13043779712871E-04 1.16749077411616E-03 6.90828663057029E-04 -4.03612123872155E-20 -1.17817680905699E-03 -1.03127883424649E-03 -4.13043779712871E-04 1.16749077411616E-03 Reduced forces (fred) -3.69705988984503E-03 -3.69705988984503E-03 2.83909920482869E-02 -1.92572795279939E-03 -1.92572795279939E-03 -3.35863370004418E-02 -5.23567396788959E-03 -4.68831476359222E-03 4.70227645530596E-02 1.15214176602660E-03 5.59900228373806E-04 -3.91314324278113E-02 -4.68831476359222E-03 -5.23567396788959E-03 4.70227645530596E-02 5.59900228373807E-04 1.15214176602660E-03 -3.91314324278113E-02 -6.22627343721029E-03 -6.22627343721029E-03 2.52019743867632E-02 6.01026939436560E-03 6.01026939436560E-03 -1.12019489849529E-03 1.30062281822043E-02 8.12072807455501E-03 -3.49893561199820E-02 -7.07621763418880E-03 -7.07621763418880E-03 3.53096134533546E-02 8.12072807455501E-03 1.30062281822043E-02 -3.49893561199820E-02 Scale of Primitive Cell (acell) [bohr] 1.18280442597283E+01 1.18280442597283E+01 2.99697067383427E+01 Real space primitive translations (rprimd) [bohr] 1.02430863289247E+01 -5.91402212986415E+00 0.00000000000000E+00 1.02430863289247E+01 5.91402212986415E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697067383427E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100015297349E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277840398921E+01 1.18277840398921E+01 2.99697067383427E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.98366573674396E-06 0.00000000000000E+00 1.79127065615424E-06 0.00000000000000E+00 -5.70425816032583E-05 0.00000000000000E+00 1.79127065615424E-06 0.00000000000000E+00 -1.15877071571794E-06 Total energy (etotal) [Ha]= -8.68409788787751E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.23644E-07 Relative = 3.72686E-09 --- Iteration: ( 60/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840986447233 -8.684E+01 1.100E-07 2.889E-03 2.422E-03 3.543E-03 ETOT 2 -86.840979923122 6.524E-06 1.925E-08 4.477E-04 2.124E-03 1.476E-03 ETOT 3 -86.840979233019 6.901E-07 3.515E-08 4.866E-05 4.649E-04 1.797E-03 ETOT 4 -86.840979129666 1.034E-07 7.232E-09 1.412E-05 2.266E-04 1.695E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.266E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02240431E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.03716897E-05 sigma(3 1)= 1.73497656E-06 sigma(3 3)= -4.03402655E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90020712 2 1.20000 2.63312744 3 1.90363 0.91426130 4 1.20000 2.59142679 5 1.90363 0.91426130 6 1.20000 2.59142679 7 1.90363 0.91337828 8 1.20000 2.62162803 9 1.41465 4.68105769 10 1.50737 2.82195644 11 1.41465 4.68105769 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810581021935456 Compensation charge over fine fft grid = 1.810500079440715 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04074 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04074 38.79123 0.00000 -0.00005 0.00045 0.00000 0.01229 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01357 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01415 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01364 0.00000 0.00000 -0.01357 0.00000 0.00000 19.67184 0.00000 0.00000 -0.00062 0.01229 0.00000 -0.01415 0.00010 0.00000 19.53911 0.01705 0.00354 -0.07379 0.00000 0.00010 -0.01364 0.00000 0.01705 19.62625 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86290 5.43631 -0.00718 -0.00567 -0.00207 0.05135 0.04059 0.01485 0.00266 -0.00718 -0.36437 -0.00114 -0.00098 1.26589 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01886 0.05135 1.26589 0.00606 0.00524 -1.85654 -0.03081 -0.02690 -0.01489 0.04059 0.00606 1.25245 -0.00157 -0.03081 -1.78738 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25178 -0.02690 0.00877 -1.78528 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01685 -0.11287 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27322 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01685 -0.00004 0.00000 0.45495 0.10434 0.00000 -0.00042 -0.00015 -0.11287 0.00007 0.00000 0.10434 0.97777 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03327 -0.00882 0.00365 0.00687 -0.01357 -0.00975 -0.00321 0.03327 0.00241 -0.03759 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00882 -0.03759 1.88918 0.01702 -0.00381 0.05859 0.00961 0.00842 0.00365 -0.02734 0.01702 1.90001 0.08631 0.00948 0.03558 0.00085 0.00687 -0.01016 -0.00381 0.08631 1.74697 0.00851 0.00086 0.02902 -0.01357 -0.00186 0.05859 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47733255338181E+00 2.49366017884958E-15 -1.90071398790188E-01 6.98596099523157E+00 -1.12102206745846E-15 4.12294320662369E-01 8.73330280972360E+00 -3.20005371868738E+00 3.94947446903710E-01 1.20914147026596E+01 -2.96703002244019E+00 -3.22451567108285E-01 8.73330280972361E+00 3.20005371868738E+00 3.94947446903712E-01 1.20914147026596E+01 2.96703002244019E+00 -3.22451567108283E-01 1.37771843560257E+01 -1.36108890889562E-15 -3.21841586307229E-01 1.71599931000472E+01 6.83035121679352E-17 -4.41330693960153E-01 8.34777582016760E+00 -2.17014012731099E+00 3.92199061351477E+00 7.80685277349037E+00 3.32495875694499E-15 3.04139100650240E+00 8.34777582016760E+00 2.17014012731099E+00 3.92199061351477E+00 Reduced coordinates (xred) 1.69740189357064E-01 1.69740189357064E-01 -6.34210696147993E-03 3.41008035316739E-01 3.41008035316738E-01 1.37570128798696E-02 6.96849166332502E-01 1.55754057476731E-01 1.31782002361739E-02 8.41068881465977E-01 3.39375605632736E-01 -1.07592322754198E-02 1.55754057476732E-01 6.96849166332502E-01 1.31782002361739E-02 3.39375605632736E-01 8.41068881465977E-01 -1.07592322754197E-02 6.72510277777339E-01 6.72510277777339E-01 -1.07388790633670E-02 8.37636445020247E-01 8.37636445020247E-01 -1.47258687224642E-02 5.90956582436587E-01 2.24008927288699E-01 1.30864949335634E-01 3.81078498450267E-01 3.81078498450268E-01 1.01482007275663E-01 2.24008927288699E-01 5.90956582436587E-01 1.30864949335634E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.69462E-03 7.90751E-04 (free atoms) 4.64579345947111E-04 2.02056850811476E-20 -9.20477246495957E-04 1.09751322968128E-04 -5.21026267415733E-22 1.13303872916394E-03 4.23746441410941E-04 3.55117109377478E-05 -1.69462039268089E-03 -4.45561427989538E-05 -5.04830093784794E-07 1.32182618271070E-03 4.23746441410941E-04 -3.55117109377479E-05 -1.69462039268089E-03 -4.45561427989538E-05 5.04830093784785E-07 1.32182618271070E-03 6.43854330370263E-04 4.57540947351044E-20 -8.03046951919121E-04 -6.22979525336568E-04 3.67599609771094E-20 7.83586532088441E-05 -9.94680259486218E-04 3.49492117712569E-04 1.24221550342872E-03 6.35774447799528E-04 -3.43641386707283E-20 -1.22671577087476E-03 -9.94680259486218E-04 -3.49492117712569E-04 1.24221550342872E-03 Reduced forces (fred) -4.75873418490295E-03 -4.75873418490295E-03 2.75864785722884E-02 -1.12419412744667E-03 -1.12419412744667E-03 -3.39568943639185E-02 -4.13046113954464E-03 -4.55049592006076E-03 5.07873598492689E-02 4.53407587598570E-04 4.59378750126125E-04 -3.96148083012919E-02 -4.55049592006076E-03 -4.13046113954464E-03 5.07873598492689E-02 4.59378750126125E-04 4.53407587598570E-04 -3.96148083012919E-02 -6.59506635144210E-03 -6.59506635144210E-03 2.40671212851709E-02 6.38124356921204E-03 6.38124356921204E-03 -2.34838972492586E-03 1.22555200710489E-02 8.12170502584155E-03 -3.72288956603246E-02 -6.51230328043003E-03 -6.51230328043003E-03 3.67643724560804E-02 8.12170502584155E-03 1.22555200710489E-02 -3.72288956603246E-02 Scale of Primitive Cell (acell) [bohr] 1.18280637407882E+01 1.18280637407882E+01 2.99697560991363E+01 Real space primitive translations (rprimd) [bohr] 1.02431031995226E+01 -5.91403187039408E+00 0.00000000000000E+00 1.02431031995226E+01 5.91403187039408E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697560991363E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101809402433E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278035205234E+01 1.18278035205234E+01 2.99697560991363E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.02240430771039E-05 0.00000000000000E+00 1.73497656467853E-06 0.00000000000000E+00 -6.03716897292146E-05 0.00000000000000E+00 1.73497656467853E-06 0.00000000000000E+00 -4.03402655344787E-06 Total energy (etotal) [Ha]= -8.68409791296660E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.50891E-07 Relative =-2.88908E-09 --- Iteration: ( 61/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841075022024 -8.684E+01 1.593E-06 4.038E-02 8.444E-03 9.577E-03 ETOT 2 -86.840984326139 9.070E-05 2.833E-07 5.006E-03 7.515E-03 2.062E-03 ETOT 3 -86.840976360797 7.965E-06 4.128E-07 7.293E-04 1.602E-03 1.982E-03 ETOT 4 -86.840975014472 1.346E-06 1.160E-07 1.354E-04 7.985E-04 1.625E-03 ETOT 5 -86.840974968295 4.618E-08 2.156E-08 2.455E-05 1.917E-04 1.433E-03 ETOT 6 -86.840974927607 4.069E-08 3.002E-08 1.172E-05 5.092E-05 1.427E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 5.092E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11959781E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.18102700E-05 sigma(3 1)= 1.65756228E-06 sigma(3 3)= -4.96001738E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89853830 2 1.20000 2.62988682 3 1.90363 0.91373951 4 1.20000 2.59224538 5 1.90363 0.91373951 6 1.20000 2.59224538 7 1.90363 0.91282221 8 1.20000 2.62455144 9 1.41465 4.67893243 10 1.50737 2.82073914 11 1.41465 4.67893243 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810400271596628 Compensation charge over fine fft grid = 1.810329163958277 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04081 38.79158 0.00000 -0.00005 0.00045 0.00000 0.01208 -0.07419 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01345 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01403 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01352 0.00000 0.00000 -0.01345 0.00000 0.00000 19.66896 0.00000 0.00000 -0.00061 0.01208 0.00000 -0.01403 0.00010 0.00000 19.53628 0.01726 0.00356 -0.07419 0.00000 0.00010 -0.01352 0.00000 0.01726 19.62321 Atom # 11 0.64662 -1.86279 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00542 -1.86279 5.43594 -0.00718 -0.00567 -0.00207 0.05133 0.04060 0.01483 0.00265 -0.00718 -0.36430 -0.00114 -0.00097 1.26551 0.00607 0.00523 0.00209 -0.00567 -0.00114 -0.36180 0.00026 0.00607 1.25208 -0.00156 0.00076 -0.00207 -0.00097 0.00026 -0.36162 0.00523 -0.00156 1.25141 -0.01886 0.05133 1.26551 0.00607 0.00523 -1.85458 -0.03090 -0.02686 -0.01489 0.04060 0.00607 1.25208 -0.00156 -0.03090 -1.78546 0.00874 -0.00542 0.01483 0.00523 -0.00156 1.25141 -0.02686 0.00874 -1.78336 Augmentation waves occupancies Rhoij: Atom # 1 1.16770 -0.00155 0.00000 0.01651 -0.11348 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27150 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01651 -0.00004 0.00000 0.45471 0.10542 0.00000 -0.00042 -0.00016 -0.11348 0.00007 0.00000 0.10542 0.97521 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03327 -0.00896 0.00390 0.00680 -0.01358 -0.00974 -0.00321 0.03327 0.00241 -0.03757 -0.02735 -0.01014 -0.00186 -0.00117 -0.00046 -0.00896 -0.03757 1.88906 0.01719 -0.00385 0.05856 0.00965 0.00841 0.00390 -0.02735 0.01719 1.89946 0.08633 0.00952 0.03558 0.00086 0.00680 -0.01014 -0.00385 0.08633 1.74685 0.00850 0.00087 0.02902 -0.01358 -0.00186 0.05856 0.00952 0.00850 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00965 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47712364202520E+00 3.09557720553466E-16 -1.91829142186326E-01 6.98746005485114E+00 4.98975725766086E-16 4.17288392997148E-01 8.73316933294712E+00 -3.20110245714395E+00 3.95975144476522E-01 1.20895599626952E+01 -2.96662503272471E+00 -3.28667180250216E-01 8.73316933294712E+00 3.20110245714395E+00 3.95975144476522E-01 1.20895599626952E+01 2.96662503272471E+00 -3.28667180250216E-01 1.37768409701579E+01 -6.26929104106440E-17 -3.28030789794796E-01 1.71600480998534E+01 -1.24153466481822E-16 -4.41099558234181E-01 8.34873215887963E+00 -2.16955565591031E+00 3.92698236408473E+00 7.80853810174277E+00 7.60351272921448E-17 3.04456586818725E+00 8.34873215887963E+00 2.16955565591031E+00 3.92698236408473E+00 Reduced coordinates (xred) 1.69729008009490E-01 1.69729008009490E-01 -6.40072043915579E-03 3.41079232639846E-01 3.41079232639846E-01 1.39235692535444E-02 6.96927277016424E-01 1.55657974623742E-01 1.32124148174876E-02 8.40939231916803E-01 3.39317342764204E-01 -1.09665649042204E-02 1.55657974623742E-01 6.96927277016424E-01 1.32124148174876E-02 3.39317342764204E-01 8.40939231916803E-01 -1.09665649042204E-02 6.72489618461620E-01 6.72489618461620E-01 -1.09453306050473E-02 8.37634275117948E-01 8.37634275117948E-01 -1.47180711226335E-02 5.90950425626137E-01 2.24103724497925E-01 1.31030749528072E-01 3.81158555880740E-01 3.81158555880740E-01 1.01587354031609E-01 2.24103724497925E-01 5.90950425626137E-01 1.31030749528072E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42679E-03 6.93666E-04 (free atoms) 4.70646871140925E-04 -1.91545982923676E-20 -8.44964601633720E-04 -3.63088451990187E-04 -7.61455422226298E-21 7.33985420011238E-04 5.36396007473766E-04 4.31351880023722E-04 -1.42678574888802E-03 2.02470937359320E-04 -2.16882598848955E-04 1.34996988784544E-03 5.36396007473766E-04 -4.31351880023723E-04 -1.42678574888802E-03 2.02470937359320E-04 2.16882598848955E-04 1.34996988784544E-03 4.58807027063011E-04 1.42971101530827E-20 -6.27301885158864E-04 -8.50485370789555E-04 1.19658480410198E-20 4.58270959813027E-05 -9.16823585160717E-04 6.08702997002905E-05 8.24631624473332E-04 6.40033205231069E-04 1.12903513356016E-20 -8.03177556061458E-04 -9.16823585160717E-04 -6.08702997002905E-05 8.24631624473332E-04 Reduced forces (fred) -4.82091241173636E-03 -4.82091241173636E-03 2.53235297885601E-02 3.71917403915665E-03 3.71917403915665E-03 -2.19974915068461E-02 -2.94334795303515E-03 -8.04543505434964E-03 4.27606687238729E-02 -3.35660076153671E-03 -7.91284690523032E-04 -4.04585027614354E-02 -8.04543505434964E-03 -2.94334795303514E-03 4.27606687238729E-02 -7.91284690523032E-04 -3.35660076153671E-03 -4.04585027614354E-02 -4.69963496410376E-03 -4.69963496410376E-03 1.88001934572480E-02 8.71165991202749E-03 8.71165991202749E-03 -1.37343484917819E-03 9.75116400484716E-03 9.03118204733970E-03 -2.47141518905799E-02 -6.55596416808636E-03 -6.55596416808636E-03 2.40711749665012E-02 9.03118204733970E-03 9.75116400484716E-03 -2.47141518905799E-02 Scale of Primitive Cell (acell) [bohr] 1.18281322919791E+01 1.18281322919791E+01 2.99699297930323E+01 Real space primitive translations (rprimd) [bohr] 1.02431625648539E+01 -5.91406614598956E+00 0.00000000000000E+00 1.02431625648539E+01 5.91406614598956E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699297930323E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63108122660364E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278720702062E+01 1.18278720702062E+01 2.99699297930323E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.11959780858783E-05 0.00000000000000E+00 1.65756227646234E-06 0.00000000000000E+00 -6.18102699764556E-05 0.00000000000000E+00 1.65756227646234E-06 0.00000000000000E+00 -4.96001737752038E-06 Total energy (etotal) [Ha]= -8.68409749276074E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.20206E-06 Relative = 4.83880E-08 --- Iteration: ( 62/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841028597763 -8.684E+01 1.002E-06 1.500E-02 6.524E-03 7.426E-03 ETOT 2 -86.840982868402 4.573E-05 5.023E-08 9.209E-04 5.741E-03 2.751E-03 ETOT 3 -86.840979528926 3.339E-06 6.414E-08 1.352E-04 1.287E-03 1.464E-03 ETOT 4 -86.840979026673 5.023E-07 2.772E-08 2.540E-05 2.121E-04 1.335E-03 ETOT 5 -86.840978858780 1.679E-07 9.936E-09 9.152E-06 4.578E-05 1.379E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.578E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.57582771E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.48113108E-05 sigma(3 1)= 1.73567489E-06 sigma(3 3)= 1.01201079E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90029395 2 1.20000 2.63222532 3 1.90363 0.91421992 4 1.20000 2.59196129 5 1.90363 0.91421992 6 1.20000 2.59196129 7 1.90363 0.91332474 8 1.20000 2.62305295 9 1.41465 4.68002229 10 1.50737 2.82102292 11 1.41465 4.68002229 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810425376834473 Compensation charge over fine fft grid = 1.810426456913170 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04089 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04089 38.78983 0.00000 -0.00005 0.00045 0.00000 0.01226 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01334 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01392 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01341 0.00000 0.00000 -0.01334 0.00000 0.00000 19.66422 0.00000 0.00000 -0.00061 0.01226 0.00000 -0.01392 0.00010 0.00000 19.53151 0.01710 0.00354 -0.07380 0.00000 0.00010 -0.01341 0.00000 0.01710 19.61861 Atom # 11 0.64668 -1.86297 0.00265 0.00209 0.00076 -0.01886 -0.01490 -0.00542 -1.86297 5.43655 -0.00718 -0.00568 -0.00207 0.05135 0.04062 0.01485 0.00265 -0.00718 -0.36440 -0.00114 -0.00098 1.26607 0.00606 0.00524 0.00209 -0.00568 -0.00114 -0.36190 0.00026 0.00606 1.25263 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36172 0.00524 -0.00157 1.25196 -0.01886 0.05135 1.26607 0.00606 0.00524 -1.85749 -0.03082 -0.02689 -0.01490 0.04062 0.00606 1.25263 -0.00157 -0.03082 -1.78835 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25196 -0.02689 0.00877 -1.78625 Augmentation waves occupancies Rhoij: Atom # 1 1.16804 -0.00155 0.00000 0.01681 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27299 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01681 -0.00004 0.00000 0.45497 0.10455 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10455 0.97738 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03327 -0.00885 0.00375 0.00687 -0.01357 -0.00975 -0.00321 0.03327 0.00241 -0.03758 -0.02735 -0.01015 -0.00186 -0.00117 -0.00046 -0.00885 -0.03758 1.88909 0.01707 -0.00380 0.05858 0.00962 0.00842 0.00375 -0.02735 0.01707 1.89978 0.08634 0.00949 0.03558 0.00085 0.00687 -0.01015 -0.00380 0.08634 1.74683 0.00851 0.00087 0.02902 -0.01357 -0.00186 0.05858 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47728530445571E+00 1.80457423828233E-15 -1.90425250935334E-01 6.98626280929018E+00 -1.30542747428859E-15 4.13369385957405E-01 8.73327868510211E+00 -3.20026049390631E+00 3.95143619773223E-01 1.20910158035374E+01 -2.96694688634205E+00 -3.23796904235441E-01 8.73327868510211E+00 3.20026049390630E+00 3.95143619773225E-01 1.20910158035374E+01 2.96694688634205E+00 -3.23796904235440E-01 1.37771002400417E+01 1.16276956272454E-15 -3.23120538803245E-01 1.71599932934290E+01 3.05500410026693E-16 -4.41264397951886E-01 8.34799092210357E+00 -2.17001798777523E+00 3.92305055873342E+00 7.80722801581296E+00 2.54120037157222E-15 3.04207357064399E+00 8.34799092210357E+00 2.17001798777523E+00 3.92305055873342E+00 Reduced coordinates (xred) 1.69737677750120E-01 1.69737677750121E-01 -6.35390625345769E-03 3.41022355537364E-01 3.41022355537364E-01 1.37928678760920E-02 6.96864627899101E-01 1.55735209827409E-01 1.31847299891105E-02 8.41041364253739E-01 3.39362752430430E-01 -1.08041090378842E-02 1.55735209827409E-01 6.96864627899101E-01 1.31847299891106E-02 3.39362752430430E-01 8.41041364253739E-01 -1.08041090378842E-02 6.72505358671263E-01 6.72505358671263E-01 -1.07815407990181E-02 8.37635441676879E-01 8.37635441676879E-01 -1.47236388231246E-02 5.90956041505974E-01 2.24029482506839E-01 1.30900158226557E-01 3.81096354495766E-01 3.81096354495767E-01 1.01504659644939E-01 2.24029482506839E-01 5.90956041505974E-01 1.30900158226557E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37868E-03 6.96471E-04 (free atoms) 4.06924742876933E-04 -8.02095993472894E-21 -9.03013089858079E-04 -7.56438264819852E-05 1.69334435384595E-20 8.36926418170558E-04 4.97623499627921E-04 1.61817692911248E-04 -1.37867794183695E-03 6.80387056002820E-05 -7.56906260716198E-05 1.35991267507099E-03 4.97623499627921E-04 -1.61817692911248E-04 -1.37867794183695E-03 6.80387056002820E-05 7.56906260716198E-05 1.35991267507099E-03 5.29603994404783E-04 3.12247734343272E-20 -7.57934600454255E-04 -7.05298593046675E-04 -1.14908274788183E-20 3.51526616955627E-06 -9.82244385117246E-04 2.55379644734725E-04 8.82479132452850E-04 6.77578042025031E-04 3.59501553933354E-20 -9.06921725401558E-04 -9.82244385117246E-04 -2.55379644734725E-04 8.82479132452850E-04 Reduced forces (fred) -4.16817717545442E-03 -4.16817717545442E-03 2.70631147792809E-02 7.74828457903826E-04 7.74828457903826E-04 -2.50825109526618E-02 -4.14021887404814E-03 -6.05421117439031E-03 4.13186916143819E-02 -1.14456564179313E-03 -2.49291009564771E-04 -4.07563004662859E-02 -6.05421117439031E-03 -4.14021887404814E-03 4.13186916143819E-02 -2.49291009564771E-04 -1.14456564179313E-03 -4.07563004662859E-02 -5.42479492866601E-03 -5.42479492866601E-03 2.27151425795009E-02 7.22445501011560E-03 7.22445501011560E-03 -1.05351797105595E-04 1.15715679530564E-02 8.55091758477764E-03 -2.64477163400202E-02 -6.94051020193671E-03 -6.94051020193671E-03 2.71802557748341E-02 8.55091758477764E-03 1.15715679530564E-02 -2.64477163400202E-02 Scale of Primitive Cell (acell) [bohr] 1.18280780420713E+01 1.18280780420713E+01 2.99697923354956E+01 Real space primitive translations (rprimd) [bohr] 1.02431155844338E+01 -5.91403902103565E+00 0.00000000000000E+00 1.02431155844338E+01 5.91403902103565E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697923354956E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103126480574E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278178214919E+01 1.18278178214919E+01 2.99697923354956E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.57582771044497E-06 0.00000000000000E+00 1.73567488586931E-06 0.00000000000000E+00 -5.48113108449123E-05 0.00000000000000E+00 1.73567488586931E-06 0.00000000000000E+00 1.01201078654936E-06 Total energy (etotal) [Ha]= -8.68409788587804E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.93117E-06 Relative =-4.52686E-08 --- Iteration: ( 63/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841060472326 -8.684E+01 1.792E-06 2.724E-02 8.509E-03 9.496E-03 ETOT 2 -86.840981521840 7.895E-05 1.006E-07 1.656E-03 7.824E-03 3.191E-03 ETOT 3 -86.840976199514 5.322E-06 1.533E-07 2.918E-04 1.735E-03 1.583E-03 ETOT 4 -86.840975495110 7.044E-07 5.163E-08 4.546E-05 2.472E-04 1.597E-03 ETOT 5 -86.840975290305 2.048E-07 2.688E-08 1.430E-05 8.680E-05 1.614E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.680E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.27925352E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.41212733E-05 sigma(3 1)= 1.85963425E-06 sigma(3 3)= 1.28992809E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90126721 2 1.20000 2.63218255 3 1.90363 0.91421862 4 1.20000 2.59093822 5 1.90363 0.91421862 6 1.20000 2.59093822 7 1.90363 0.91242049 8 1.20000 2.62182758 9 1.41465 4.68187531 10 1.50737 2.82224049 11 1.41465 4.68187531 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810568340598958 Compensation charge over fine fft grid = 1.810543913394124 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00352 0.04080 38.78961 0.00000 -0.00005 0.00044 0.00000 0.01248 -0.07337 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66812 0.00000 0.00000 -0.00062 0.01248 0.00000 -0.01407 0.00010 0.00000 19.53536 0.01687 0.00352 -0.07337 0.00000 0.00010 -0.01356 0.00000 0.01687 19.62270 Atom # 11 0.64670 -1.86306 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86306 5.43684 -0.00718 -0.00567 -0.00208 0.05136 0.04060 0.01487 0.00266 -0.00718 -0.36445 -0.00114 -0.00098 1.26636 0.00604 0.00524 0.00209 -0.00567 -0.00114 -0.36195 0.00026 0.00604 1.25292 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36177 0.00524 -0.00157 1.25225 -0.01886 0.05136 1.26636 0.00604 0.00524 -1.85904 -0.03073 -0.02693 -0.01489 0.04060 0.00604 1.25292 -0.00157 -0.03073 -1.78986 0.00879 -0.00543 0.01487 0.00524 -0.00157 1.25225 -0.02693 0.00879 -1.78777 Augmentation waves occupancies Rhoij: Atom # 1 1.16831 -0.00156 0.00000 0.01715 -0.11237 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27475 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01715 -0.00004 0.00000 0.45523 0.10333 0.00000 -0.00042 -0.00015 -0.11237 0.00007 0.00000 0.10333 0.98002 0.00000 -0.00015 -0.00148 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00148 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03329 -0.00869 0.00352 0.00695 -0.01357 -0.00975 -0.00321 0.03329 0.00241 -0.03759 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00869 -0.03759 1.88916 0.01688 -0.00379 0.05861 0.00959 0.00843 0.00352 -0.02732 0.01688 1.90032 0.08629 0.00945 0.03558 0.00084 0.00695 -0.01017 -0.00379 0.08629 1.74688 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05861 0.00945 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00959 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00084 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47767806499956E+00 3.71980232288540E-15 -1.88437255040749E-01 6.98490033273295E+00 -2.48330415147326E-15 4.07867786504948E-01 8.73330807781335E+00 -3.19926363671618E+00 3.94010156240039E-01 1.20929964127797E+01 -2.96737437610624E+00 -3.17052518589382E-01 8.73330807781336E+00 3.19926363671618E+00 3.94010156240044E-01 1.20929964127797E+01 2.96737437610624E+00 -3.17052518589379E-01 1.37775146855149E+01 5.05166083296838E-15 -3.16288856848425E-01 1.71599903338654E+01 7.76601020197992E-16 -4.41860203601556E-01 8.34681224553601E+00 -2.17060137802040E+00 3.91780207854258E+00 7.80523319135821E+00 7.32167041263418E-15 3.03853957431421E+00 8.34681224553601E+00 2.17060137802040E+00 3.91780207854257E+00 Reduced coordinates (xred) 1.69758255070370E-01 1.69758255070371E-01 -6.28762498505703E-03 3.40958671321218E-01 3.40958671321218E-01 1.36094090548806E-02 6.96787552327833E-01 1.55822213482535E-01 1.31470186307127E-02 8.41181150180316E-01 3.39426100540567E-01 -1.05791571683995E-02 1.55822213482535E-01 6.96787552327833E-01 1.31470186307129E-02 3.39426100540567E-01 8.41181150180316E-01 -1.05791571683994E-02 6.72531156853849E-01 6.72531156853850E-01 -1.05536759086479E-02 8.37642231872830E-01 8.37642231872830E-01 -1.47436410887366E-02 5.90952721305200E-01 2.23924478779951E-01 1.30726114802647E-01 3.81002134820226E-01 3.81002134820227E-01 1.01387580398638E-01 2.23924478779951E-01 5.90952721305200E-01 1.30726114802647E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61430E-03 8.27039E-04 (free atoms) 2.68241587312807E-04 2.02938176892898E-20 -1.01057751974556E-03 4.11295458190323E-04 1.97809860173548E-20 1.29695626352321E-03 5.29012488549508E-04 -2.37909947094372E-04 -1.61430316979820E-03 -2.16115446904826E-04 1.64049093700971E-04 1.29940576350371E-03 5.29012488549508E-04 2.37909947094372E-04 -1.61430316979820E-03 -2.16115446904826E-04 -1.64049093700971E-04 1.29940576350371E-03 6.34000146361246E-04 -9.95276245773676E-21 -9.59975038422397E-04 -4.79646887097209E-04 -3.11856494416270E-21 3.53765476366447E-05 -1.10194369907006E-03 5.58603583588674E-04 1.29072118454635E-03 7.44203010083580E-04 6.33556912543898E-21 -1.31342780949561E-03 -1.10194369907006E-03 -5.58603583588675E-04 1.29072118454635E-03 Reduced forces (fred) -2.74760683635595E-03 -2.74760683635595E-03 3.02865476677303E-02 -4.21291203950436E-03 -4.21291203950436E-03 -3.88691880936031E-02 -6.82568826754050E-03 -4.01169414297512E-03 4.83799302349127E-02 3.18386188500697E-03 1.24349246601966E-03 -3.89425984915903E-02 -4.01169414297512E-03 -6.82568826754050E-03 4.83799302349127E-02 1.24349246601966E-03 3.18386188500697E-03 -3.89425984915903E-02 -6.49408301614856E-03 -6.49408301614856E-03 2.87700143659750E-02 4.91303782991826E-03 4.91303782991826E-03 -1.06021900881660E-03 1.45908192724564E-02 7.98366719084894E-03 -3.86823256184787E-02 -7.62289434172571E-03 -7.62289434172571E-03 3.93628328190271E-02 7.98366719084894E-03 1.45908192724564E-02 -3.86823256184787E-02 Scale of Primitive Cell (acell) [bohr] 1.18279801199281E+01 1.18279801199281E+01 2.99695442219571E+01 Real space primitive translations (rprimd) [bohr] 1.02430307838578E+01 -5.91399005996406E+00 0.00000000000000E+00 1.02430307838578E+01 5.91399005996406E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695442219571E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63094108394493E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277199015030E+01 1.18277199015030E+01 2.99695442219571E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.27925352140074E-06 0.00000000000000E+00 1.85963425273045E-06 0.00000000000000E+00 -5.41212732750828E-05 0.00000000000000E+00 1.85963425273045E-06 0.00000000000000E+00 1.28992809286993E-06 Total energy (etotal) [Ha]= -8.68409752903053E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.56848E-06 Relative = 4.10921E-08 --- Iteration: ( 64/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841025514942 -8.684E+01 6.884E-07 1.831E-02 6.270E-03 7.567E-03 ETOT 2 -86.840984122571 4.139E-05 1.138E-07 2.795E-03 5.334E-03 2.240E-03 ETOT 3 -86.840979739937 4.383E-06 2.171E-07 3.115E-04 1.142E-03 2.214E-03 ETOT 4 -86.840979060754 6.792E-07 4.927E-08 9.124E-05 5.770E-04 1.928E-03 ETOT 5 -86.840978983967 7.679E-08 7.922E-09 1.317E-05 1.495E-04 1.778E-03 ETOT 6 -86.840978938603 4.536E-08 1.148E-08 6.556E-06 4.968E-05 1.745E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 4.968E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15156620E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.16618271E-05 sigma(3 1)= 1.79449174E-06 sigma(3 3)= -5.24085341E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90010676 2 1.20000 2.63330108 3 1.90363 0.91427611 4 1.20000 2.59020236 5 1.90363 0.91427611 6 1.20000 2.59020236 7 1.90363 0.91403600 8 1.20000 2.62182214 9 1.41465 4.68057649 10 1.50737 2.82382648 11 1.41465 4.68057649 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810559423789664 Compensation charge over fine fft grid = 1.810504444201779 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04069 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04069 38.79149 0.00000 -0.00005 0.00045 0.00000 0.01232 -0.07370 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01364 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01422 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01371 0.00000 0.00000 -0.01364 0.00000 0.00000 19.67417 0.00000 0.00000 -0.00062 0.01232 0.00000 -0.01422 0.00010 0.00000 19.54142 0.01701 0.00354 -0.07370 0.00000 0.00010 -0.01371 0.00000 0.01701 19.62861 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01886 -0.01488 -0.00542 -1.86288 5.43626 -0.00718 -0.00567 -0.00208 0.05135 0.04058 0.01485 0.00266 -0.00718 -0.36436 -0.00114 -0.00098 1.26584 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00605 1.25240 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25173 -0.01886 0.05135 1.26584 0.00605 0.00524 -1.85630 -0.03080 -0.02691 -0.01488 0.04058 0.00605 1.25240 -0.00157 -0.03080 -1.78714 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25173 -0.02691 0.00877 -1.78504 Augmentation waves occupancies Rhoij: Atom # 1 1.16800 -0.00155 0.00000 0.01690 -0.11281 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27352 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01690 -0.00004 0.00000 0.45499 0.10410 0.00000 -0.00042 -0.00015 -0.11281 0.00007 0.00000 0.10410 0.97818 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00879 0.00362 0.00689 -0.01357 -0.00974 -0.00321 0.03329 0.00241 -0.03758 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00879 -0.03758 1.88919 0.01699 -0.00381 0.05859 0.00961 0.00842 0.00362 -0.02732 0.01699 1.90010 0.08629 0.00948 0.03559 0.00085 0.00689 -0.01016 -0.00381 0.08629 1.74696 0.00851 0.00086 0.02903 -0.01357 -0.00186 0.05859 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00961 0.03559 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47744891125603E+00 2.12893463978183E-15 -1.89643989976922E-01 6.98578273044295E+00 -1.91675303196918E-15 4.11218594615975E-01 8.73330001130362E+00 -3.19989479711309E+00 3.94722071646734E-01 1.20917748872257E+01 -2.96711081587668E+00 -3.21184204861707E-01 8.73330001130362E+00 3.19989479711309E+00 3.94722071646737E-01 1.20917748872257E+01 2.96711081587668E+00 -3.21184204861705E-01 1.37772543801519E+01 3.76031762771659E-15 -3.20473996858903E-01 1.71599972497316E+01 1.06975064152227E-15 -4.41583231560072E-01 8.34748670697600E+00 -2.17023076765146E+00 3.92104535279040E+00 7.80644111392600E+00 3.03361103594981E-15 3.04070518430865E+00 8.34748670697600E+00 2.17023076765146E+00 3.92104535279040E+00 Reduced coordinates (xred) 1.69746284015060E-01 1.69746284015060E-01 -6.32786108839508E-03 3.41000166987633E-01 3.41000166987633E-01 1.37211526925351E-02 6.96837296755342E-01 1.55767737532290E-01 1.31707123342428E-02 8.41095349481372E-01 3.39387186212776E-01 -1.07169704265283E-02 1.55767737532290E-01 6.96837296755342E-01 1.31707123342429E-02 3.39387186212776E-01 8.41095349481372E-01 -1.07169704265283E-02 6.72515339446437E-01 6.72515339446437E-01 -1.06932728783690E-02 8.37638694682789E-01 8.37638694682789E-01 -1.47343311465698E-02 5.90951577242656E-01 2.23987698953634E-01 1.30833728592054E-01 3.81059335244899E-01 3.81059335244900E-01 1.01459371422260E-01 2.23987698953634E-01 5.90951577242656E-01 1.30833728592054E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.74520E-03 8.22185E-04 (free atoms) 3.64780845505398E-04 1.00112022383214E-20 -9.57227211323023E-04 2.05878195074309E-04 2.31577886756079E-20 1.27280324825085E-03 5.04957672007946E-04 -3.47754415223637E-05 -1.74520414815752E-03 -1.09224294625727E-04 4.98881623152642E-05 1.27686472326550E-03 5.04957672007946E-04 3.47754415223636E-05 -1.74520414815752E-03 -1.09224294625727E-04 -4.98881623152642E-05 1.27686472326550E-03 6.04301718877593E-04 -2.56940653571575E-20 -8.52000867028629E-04 -5.79835848493458E-04 9.93307687675572E-21 1.02439313132584E-04 -1.02441606516863E-03 3.85442054214344E-04 1.35167154037729E-03 6.62240464608974E-04 2.04302523032029E-21 -1.33267871400233E-03 -1.02441606516863E-03 -3.85442054214344E-04 1.35167154037729E-03 Reduced forces (fred) -3.73647871412978E-03 -3.73647871412978E-03 2.86877959446202E-02 -2.10882644491056E-03 -2.10882644491056E-03 -3.81455096883453E-02 -5.37798347196903E-03 -4.96665833826714E-03 5.23032148395044E-02 1.41383244836505E-03 8.23753526684899E-04 -3.82672308064627E-02 -4.96665833826714E-03 -5.37798347196903E-03 5.23032148395044E-02 8.23753526684899E-04 1.41383244836505E-03 -3.82672308064627E-02 -6.18990974257379E-03 -6.18990974257379E-03 2.55341957780060E-02 5.93930391981925E-03 5.93930391981925E-03 -3.07007372658457E-03 1.27726848523835E-02 8.21366280856306E-03 -4.05091673907804E-02 -6.78338084396549E-03 -6.78338084396549E-03 3.99399584077809E-02 8.21366280856306E-03 1.27726848523835E-02 -4.05091673907804E-02 Scale of Primitive Cell (acell) [bohr] 1.18280348342197E+01 1.18280348342197E+01 2.99696828561420E+01 Real space primitive translations (rprimd) [bohr] 1.02430781664343E+01 -5.91401741710987E+00 0.00000000000000E+00 1.02430781664343E+01 5.91401741710987E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696828561420E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63099147258770E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277746145909E+01 1.18277746145909E+01 2.99696828561420E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.15156619735056E-05 0.00000000000000E+00 1.79449174285312E-06 0.00000000000000E+00 -6.16618271394823E-05 0.00000000000000E+00 1.79449174285312E-06 0.00000000000000E+00 -5.24085340659092E-06 Total energy (etotal) [Ha]= -8.68409789386032E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.64830E-06 Relative =-4.20112E-08 --- Iteration: ( 65/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841984783021 -8.684E+01 1.644E-05 4.217E-01 2.963E-02 3.090E-02 ETOT 2 -86.841036346969 9.484E-04 3.402E-06 5.368E-02 2.613E-02 4.770E-03 ETOT 3 -86.840950805640 8.554E-05 4.379E-06 7.586E-03 5.139E-03 3.370E-03 ETOT 4 -86.840936337776 1.447E-05 1.442E-06 1.608E-03 2.578E-03 2.031E-03 ETOT 5 -86.840935602154 7.356E-07 2.698E-07 2.715E-04 6.631E-04 1.518E-03 ETOT 6 -86.840935120059 4.821E-07 3.966E-07 1.336E-04 1.758E-04 1.492E-03 ETOT 7 -86.840934949181 1.709E-07 6.530E-08 4.564E-05 1.606E-04 1.577E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.606E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.60658049E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.73929689E-05 sigma(3 1)= 1.50249359E-06 sigma(3 3)= -9.60269384E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89773762 2 1.20000 2.62976443 3 1.90363 0.91370738 4 1.20000 2.59602153 5 1.90363 0.91370738 6 1.20000 2.59602153 7 1.90363 0.91096504 8 1.20000 2.62117061 9 1.41465 4.67431628 10 1.50737 2.83177678 11 1.41465 4.67431628 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810152127759055 Compensation charge over fine fft grid = 1.810073389418322 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04089 0.00000 -0.00003 0.00011 0.00000 -0.00059 0.00360 0.04089 38.79288 0.00000 -0.00005 0.00047 0.00000 0.01166 -0.07506 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01333 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01389 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01339 0.00000 0.00000 -0.01333 0.00000 0.00000 19.66665 0.00000 0.00000 -0.00059 0.01166 0.00000 -0.01389 0.00011 0.00000 19.53407 0.01773 0.00360 -0.07506 0.00000 0.00011 -0.01339 0.00000 0.01773 19.62047 Atom # 11 0.64654 -1.86251 0.00265 0.00209 0.00076 -0.01885 -0.01489 -0.00540 -1.86251 5.43504 -0.00718 -0.00568 -0.00206 0.05132 0.04061 0.01478 0.00265 -0.00718 -0.36414 -0.00115 -0.00097 1.26466 0.00610 0.00521 0.00209 -0.00568 -0.00115 -0.36164 0.00026 0.00610 1.25124 -0.00156 0.00076 -0.00206 -0.00097 0.00026 -0.36146 0.00521 -0.00156 1.25056 -0.01885 0.05132 1.26466 0.00610 0.00521 -1.85009 -0.03105 -0.02678 -0.01489 0.04061 0.00610 1.25124 -0.00156 -0.03105 -1.78102 0.00872 -0.00540 0.01478 0.00521 -0.00156 1.25056 -0.02678 0.00872 -1.77887 Augmentation waves occupancies Rhoij: Atom # 1 1.16707 -0.00154 0.00000 0.01586 -0.11474 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26826 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01586 -0.00004 0.00000 0.45421 0.10782 0.00000 -0.00041 -0.00016 -0.11474 0.00007 0.00000 0.10782 0.96987 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00831 0.03325 -0.00926 0.00428 0.00662 -0.01359 -0.00972 -0.00321 0.03325 0.00240 -0.03756 -0.02738 -0.01010 -0.00186 -0.00117 -0.00046 -0.00926 -0.03756 1.88896 0.01754 -0.00385 0.05853 0.00971 0.00838 0.00428 -0.02738 0.01754 1.89847 0.08649 0.00959 0.03558 0.00087 0.00662 -0.01010 -0.00385 0.08649 1.74681 0.00847 0.00088 0.02900 -0.01359 -0.00186 0.05853 0.00959 0.00847 0.00223 0.00061 0.00044 -0.00972 -0.00117 0.00971 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00321 -0.00046 0.00838 0.00087 0.02900 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47593401115910E+00 3.70434002672631E-16 -1.95779822910877E-01 6.98958397004191E+00 5.31256042878489E-16 4.28340823515333E-01 8.73350847088427E+00 -3.20270672767695E+00 3.98205339932966E-01 1.20857121675967E+01 -2.96585017801501E+00 -3.42127911963174E-01 8.73350847088427E+00 3.20270672767695E+00 3.98205339932966E-01 1.20857121675967E+01 2.96585017801502E+00 -3.42127911963174E-01 1.37757350441046E+01 8.22846343510058E-17 -3.41499272898275E-01 1.71598215478249E+01 3.06213432680988E-16 -4.39371426445614E-01 8.35124776399007E+00 -2.16857293815018E+00 3.93706689981050E+00 7.81292184744702E+00 1.69444388655565E-16 3.05169147390290E+00 8.35124776399007E+00 2.16857293815018E+00 3.93706689981050E+00 Reduced coordinates (xred) 1.69667784313960E-01 1.69667784313960E-01 -6.53242048656736E-03 3.41176564821472E-01 3.41176564821472E-01 1.42920875561239E-02 6.97066504426686E-01 1.55536005738924E-01 1.32865822522618E-02 8.40670271468296E-01 3.39188723984046E-01 -1.14154939355121E-02 1.55536005738924E-01 6.97066504426686E-01 1.32865822522618E-02 3.39188723984046E-01 8.40670271468297E-01 -1.14154939355121E-02 6.72423134249888E-01 6.72423134249888E-01 -1.13945186652051E-02 8.37607644994251E-01 8.37607644994251E-01 -1.46601363953230E-02 5.90979150378611E-01 2.24305432023808E-01 1.31364795875905E-01 3.81365450154913E-01 3.81365450154913E-01 1.01823219606655E-01 2.24305432023808E-01 5.90979150378611E-01 1.31364795875905E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57739E-03 7.31640E-04 (free atoms) 7.99520672779554E-04 -1.47495924739168E-20 -7.32142473570741E-04 -1.17911819669666E-03 9.41609516402799E-20 -1.99771991742652E-05 3.23952885464020E-04 1.04920333255207E-03 -1.19156780894604E-03 7.15051027797624E-04 -6.10993475626830E-04 1.57738862778128E-03 3.23952885464020E-04 -1.04920333255207E-03 -1.19156780894604E-03 7.15051027797624E-04 6.10993475626830E-04 1.57738862778128E-03 3.91267243388473E-04 -2.71109112003314E-21 -3.12115318996531E-04 -1.17188510440892E-03 4.75679405115932E-20 9.49292291921396E-05 -6.32455367693474E-04 -4.49542190772874E-04 2.13962522845174E-04 3.47118293801218E-04 7.90905582123915E-21 -2.30260920811425E-04 -6.32455367693474E-04 4.49542190772874E-04 2.13962522845174E-04 Reduced forces (fred) -8.18977247323729E-03 -8.18977247323729E-03 2.19426664459153E-02 1.20781239044485E-02 1.20781239044485E-02 5.98726387046798E-04 2.88680950597680E-03 -9.52353702116526E-03 3.57118674619098E-02 -1.09380430879096E-02 -3.71099707776397E-03 -4.72751052758591E-02 -9.52353702116526E-03 2.88680950597680E-03 3.57118674619098E-02 -3.71099707776397E-03 -1.09380430879096E-02 -4.72751052758591E-02 -4.00788848703837E-03 -4.00788848703837E-03 9.35424809327033E-03 1.20040327869437E-02 1.20040327869437E-02 -2.84507522418682E-03 3.81979190464454E-03 9.13713525742607E-03 -6.41256099761647E-03 -3.55565521232512E-03 -3.55565521232512E-03 6.90103192108581E-03 9.13713525742607E-03 3.81979190464454E-03 -6.41256099761647E-03 Scale of Primitive Cell (acell) [bohr] 1.18283521812262E+01 1.18283521812262E+01 2.99704869448408E+01 Real space primitive translations (rprimd) [bohr] 1.02433529889419E+01 -5.91417609061310E+00 0.00000000000000E+00 1.02433529889419E+01 5.91417609061310E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99704869448408E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63128373969884E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280919546157E+01 1.18280919546157E+01 2.99704869448408E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.60658048543458E-05 0.00000000000000E+00 1.50249358610323E-06 0.00000000000000E+00 -6.73929689156397E-05 0.00000000000000E+00 1.50249358610323E-06 0.00000000000000E+00 -9.60269383508408E-06 Total energy (etotal) [Ha]= -8.68409349491810E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.39894E-05 Relative = 5.06552E-07 --- Iteration: ( 66/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841548097017 -8.684E+01 5.121E-05 1.789E-01 2.348E-02 2.350E-02 ETOT 2 -86.841021972116 5.261E-04 6.535E-07 1.073E-02 2.060E-02 6.199E-03 ETOT 3 -86.840983825083 3.815E-05 7.505E-07 1.594E-03 4.410E-03 1.790E-03 ETOT 4 -86.840978332064 5.493E-06 3.371E-07 3.042E-04 7.325E-04 1.350E-03 ETOT 5 -86.840976321667 2.010E-06 1.648E-07 1.036E-04 1.657E-04 1.449E-03 ETOT 6 -86.840975304167 1.018E-06 1.083E-07 3.275E-05 2.159E-04 1.393E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.159E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.32976862E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.69139174E-05 sigma(3 1)= 1.72254814E-06 sigma(3 3)= 8.28107396E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89988448 2 1.20000 2.63223407 3 1.90363 0.91423037 4 1.20000 2.59204297 5 1.90363 0.91423037 6 1.20000 2.59204297 7 1.90363 0.91371624 8 1.20000 2.62441700 9 1.41465 4.67883225 10 1.50737 2.82283680 11 1.41465 4.67883225 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810392196264899 Compensation charge over fine fft grid = 1.810382575438979 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04108 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04108 38.78817 0.00000 -0.00005 0.00045 0.00000 0.01223 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01306 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01364 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01313 0.00000 0.00000 -0.01306 0.00000 0.00000 19.65488 0.00000 0.00000 -0.00061 0.01223 0.00000 -0.01364 0.00010 0.00000 19.52217 0.01713 0.00354 -0.07383 0.00000 0.00010 -0.01313 0.00000 0.01713 19.60925 Atom # 11 0.64672 -1.86310 0.00265 0.00210 0.00076 -0.01886 -0.01491 -0.00542 -1.86310 5.43697 -0.00718 -0.00568 -0.00207 0.05135 0.04065 0.01485 0.00265 -0.00718 -0.36447 -0.00114 -0.00098 1.26643 0.00606 0.00523 0.00210 -0.00568 -0.00114 -0.36197 0.00026 0.00606 1.25299 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36179 0.00523 -0.00157 1.25232 -0.01886 0.05135 1.26643 0.00606 0.00523 -1.85943 -0.03083 -0.02688 -0.01491 0.04065 0.00606 1.25299 -0.00157 -0.03083 -1.79028 0.00877 -0.00542 0.01485 0.00523 -0.00157 1.25232 -0.02688 0.00877 -1.78818 Augmentation waves occupancies Rhoij: Atom # 1 1.16807 -0.00155 0.00000 0.01678 -0.11303 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27287 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01678 -0.00004 0.00000 0.45496 0.10473 0.00000 -0.00042 -0.00015 -0.11303 0.00007 0.00000 0.10473 0.97712 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00848 0.03326 -0.00888 0.00382 0.00686 -0.01358 -0.00975 -0.00321 0.03326 0.00241 -0.03758 -0.02736 -0.01015 -0.00186 -0.00117 -0.00046 -0.00888 -0.03758 1.88904 0.01710 -0.00378 0.05858 0.00962 0.00842 0.00382 -0.02736 0.01710 1.89964 0.08640 0.00949 0.03557 0.00085 0.00686 -0.01015 -0.00378 0.08640 1.74674 0.00851 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47712324369476E+00 1.29196004780046E-15 -1.90707953259412E-01 6.98637533440866E+00 -1.96571712834454E-15 4.14206413638929E-01 8.73337621609798E+00 -3.20035517580561E+00 3.95318207806643E-01 1.20907292302843E+01 -2.96689071784987E+00 -3.24823105643441E-01 8.73337621609798E+00 3.20035517580560E+00 3.95318207806645E-01 1.20907292302843E+01 2.96689071784987E+00 -3.24823105643439E-01 1.37769634992467E+01 2.46375749371266E-15 -3.24092987665509E-01 1.71599560210542E+01 -1.98868499670874E-16 -4.41110647093630E-01 8.34817875697835E+00 -2.16995526995053E+00 3.92377424565209E+00 7.80760579215736E+00 3.75455988558233E-15 3.04260860227262E+00 8.34817875697834E+00 2.16995526995053E+00 3.92377424565209E+00 Reduced coordinates (xred) 1.69729527456743E-01 1.69729527456743E-01 -6.36333018047698E-03 3.41027366888673E-01 3.41027366888673E-01 1.38207774128353E-02 6.96876409891306E-01 1.55731745973297E-01 1.31905368372671E-02 8.41021439811836E-01 3.39353033589335E-01 -1.08383349311373E-02 1.55731745973297E-01 6.96876409891306E-01 1.31905368372672E-02 3.39353033589335E-01 8.41021439811836E-01 -1.08383349311372E-02 6.72497734659302E-01 6.72497734659303E-01 -1.08139731691610E-02 8.37632439952621E-01 8.37632439952621E-01 -1.47184878533224E-02 5.90959073735858E-01 2.24043637551841E-01 1.30924120635771E-01 3.81114257044070E-01 3.81114257044071E-01 1.01522368707319E-01 2.24043637551841E-01 5.90959073735858E-01 1.30924120635771E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.39284E-03 6.24186E-04 (free atoms) 4.37092546956127E-04 -3.44765068063115E-21 -8.78718169143895E-04 -1.66318967463201E-04 -1.10449179071399E-20 6.14738517417721E-04 4.35621582477786E-04 2.01314490279742E-04 -1.08606749527756E-03 1.42543503714772E-04 -1.17788761479140E-04 1.39284110307207E-03 4.35621582477786E-04 -2.01314490279742E-04 -1.08606749527756E-03 1.42543503714772E-04 1.17788761479140E-04 1.39284110307207E-03 5.35858777628928E-04 -1.32496692426369E-20 -7.28302699960551E-04 -7.32041763031156E-04 2.45783992426428E-20 -5.60359806274178E-05 -9.56557539807022E-04 2.15624443160747E-04 5.34852087128094E-04 6.82194313138231E-04 2.85095810992860E-20 -6.34933057531053E-04 -9.56557539807022E-04 -2.15624443160747E-04 5.34852087128094E-04 Reduced forces (fred) -4.47719579922307E-03 -4.47719579922307E-03 2.63350382231350E-02 1.70362681231466E-03 1.70362681231466E-03 -1.84236117129586E-02 -3.27154508723495E-03 -5.65271195033113E-03 3.25492632397765E-02 -2.15669996021544E-03 -7.63483330406408E-04 -4.17432175368502E-02 -5.65271195033113E-03 -3.27154508723495E-03 3.25492632397765E-02 -7.63483330406408E-04 -2.15669996021544E-03 -4.17432175368502E-02 -5.48887114384464E-03 -5.48887114384464E-03 2.18271114846297E-02 7.49839897551014E-03 7.49839897551014E-03 1.67938907321290E-03 1.10733564444244E-02 8.52293010295996E-03 -1.60294286073142E-02 -6.98780506395349E-03 -6.98780506395349E-03 1.90288387407568E-02 8.52293010295997E-03 1.10733564444244E-02 -1.60294286073142E-02 Scale of Primitive Cell (acell) [bohr] 1.18280947376781E+01 1.18280947376781E+01 2.99698346385534E+01 Real space primitive translations (rprimd) [bohr] 1.02431300428293E+01 -5.91404736883907E+00 0.00000000000000E+00 1.02431300428293E+01 5.91404736883907E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698346385534E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104664068230E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278345167315E+01 1.18278345167315E+01 2.99698346385534E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.32976862253843E-06 0.00000000000000E+00 1.72254814095676E-06 0.00000000000000E+00 -4.69139173969109E-05 0.00000000000000E+00 1.72254814095676E-06 0.00000000000000E+00 8.28107396458369E-06 Total energy (etotal) [Ha]= -8.68409753041669E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.03550E-05 Relative =-4.64700E-07 --- Iteration: ( 67/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841171147638 -8.684E+01 4.233E-06 6.595E-02 1.323E-02 1.408E-02 ETOT 2 -86.840984786394 1.864E-04 2.399E-07 4.109E-03 1.220E-02 4.260E-03 ETOT 3 -86.840972386280 1.240E-05 4.902E-07 8.503E-04 2.671E-03 1.703E-03 ETOT 4 -86.840970700467 1.686E-06 1.207E-07 1.359E-04 4.682E-04 1.645E-03 ETOT 5 -86.840970324418 3.760E-07 7.902E-08 4.067E-05 1.829E-04 1.604E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.829E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.50184954E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.12045195E-05 sigma(3 1)= 1.89425636E-06 sigma(3 3)= 3.77542794E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90164302 2 1.20000 2.63480226 3 1.90363 0.91480139 4 1.20000 2.58610132 5 1.90363 0.91480139 6 1.20000 2.58610132 7 1.90363 0.91150948 8 1.20000 2.62073134 9 1.41465 4.68235908 10 1.50737 2.82369025 11 1.41465 4.68235908 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810618805813236 Compensation charge over fine fft grid = 1.810561475215519 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00063 0.00351 0.04083 38.78887 0.00000 -0.00005 0.00044 0.00000 0.01258 -0.07318 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01345 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01404 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01352 0.00000 0.00000 -0.01345 0.00000 0.00000 19.66650 0.00000 0.00000 -0.00063 0.01258 0.00000 -0.01404 0.00010 0.00000 19.53373 0.01677 0.00351 -0.07318 0.00000 0.00010 -0.01352 0.00000 0.01677 19.62118 Atom # 11 0.64673 -1.86313 0.00266 0.00209 0.00076 -0.01886 -0.01490 -0.00543 -1.86313 5.43708 -0.00718 -0.00568 -0.00208 0.05136 0.04060 0.01488 0.00266 -0.00718 -0.36450 -0.00114 -0.00098 1.26659 0.00603 0.00524 0.00209 -0.00568 -0.00114 -0.36200 0.00026 0.00603 1.25314 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36182 0.00524 -0.00157 1.25247 -0.01886 0.05136 1.26659 0.00603 0.00524 -1.86024 -0.03070 -0.02694 -0.01490 0.04060 0.00603 1.25314 -0.00157 -0.03070 -1.79104 0.00880 -0.00543 0.01488 0.00524 -0.00157 1.25247 -0.02694 0.00880 -1.78896 Augmentation waves occupancies Rhoij: Atom # 1 1.16847 -0.00156 0.00000 0.01731 -0.11211 0.00000 -0.00005 0.00021 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27539 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01731 -0.00004 0.00000 0.45534 0.10279 0.00000 -0.00042 -0.00015 -0.11211 0.00007 0.00000 0.10279 0.98115 0.00000 -0.00015 -0.00148 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00148 0.00000 0.00000 0.00000 Atom # 11 2.00855 0.03329 -0.00863 0.00345 0.00699 -0.01356 -0.00976 -0.00321 0.03329 0.00241 -0.03759 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00863 -0.03759 1.88914 0.01682 -0.00378 0.05861 0.00957 0.00843 0.00345 -0.02733 0.01682 1.90050 0.08625 0.00944 0.03559 0.00084 0.00699 -0.01017 -0.00378 0.08625 1.74682 0.00853 0.00086 0.02904 -0.01356 -0.00186 0.05861 0.00944 0.00853 0.00224 0.00060 0.00044 -0.00976 -0.00117 0.00957 0.03559 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00084 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47809287408732E+00 2.12551054793707E-15 -1.87562342524059E-01 6.98466763842395E+00 -3.50397368095730E-15 4.05544012711605E-01 8.73319139761330E+00 -3.19901769624358E+00 3.93609948628271E-01 1.20937853155040E+01 -2.96755164916082E+00 -3.14218350729914E-01 8.73319139761329E+00 3.19901769624358E+00 3.93609948628274E-01 1.20937853155040E+01 2.96755164916082E+00 -3.14218350729910E-01 1.37778018177233E+01 4.06588299436554E-15 -3.13445948178484E-01 1.71600400334403E+01 -9.41230673961664E-16 -4.42621340090867E-01 8.34604021715327E+00 -2.17080212250873E+00 3.91578359026442E+00 7.80424114526053E+00 5.81981801587988E-15 3.03701011095721E+00 8.34604021715327E+00 2.17080212250873E+00 3.91578359026443E+00 Reduced coordinates (xred) 1.69779565361131E-01 1.69779565361131E-01 -6.25847074294553E-03 3.40949445219963E-01 3.40949445219962E-01 1.35319558519949E-02 6.96765421744027E-01 1.55838285735425E-01 1.31337469689916E-02 8.41239908795354E-01 3.39451745377848E-01 -1.04846544806163E-02 1.55838285735425E-01 6.96765421744026E-01 1.31337469689917E-02 3.39451745377849E-01 8.41239908795354E-01 -1.04846544806161E-02 6.72549379481045E-01 6.72549379481045E-01 -1.04588814032232E-02 8.37649897207420E-01 8.37649897207420E-01 -1.47691304655501E-02 5.90935703934273E-01 2.23871221499903E-01 1.30659580732377E-01 3.80956092198509E-01 3.80956092198510E-01 1.01337180319218E-01 2.23871221499903E-01 5.90935703934273E-01 1.30659580732377E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60444E-03 8.61097E-04 (free atoms) 1.52307110823089E-04 8.23043719229907E-22 -1.06552512786358E-03 5.27113526316071E-04 3.23300473810111E-20 1.36767494294290E-03 6.19176917057830E-04 -3.50369697384446E-04 -1.60444402836213E-03 -2.95748967651904E-04 2.39125005693402E-04 1.32089583566291E-03 6.19176917057830E-04 3.50369697384446E-04 -1.60444402836213E-03 -2.95748967651904E-04 -2.39125005693402E-04 1.32089583566291E-03 5.98786664896943E-04 4.18919584641103E-20 -1.04426060123892E-03 -4.21313483876421E-04 2.63464780642931E-22 2.74114802252858E-05 -1.16336848007034E-03 6.74748175961110E-04 1.31729479396800E-03 8.22987243169145E-04 5.19735408468520E-20 -1.35279389660324E-03 -1.16336848007034E-03 -6.74748175961110E-04 1.31729479396800E-03 Reduced forces (fred) -1.56007666676443E-03 -1.56007666676443E-03 3.19331027033421E-02 -5.39920630558608E-03 -5.39920630558608E-03 -4.09883383091598E-02 -8.41427849993414E-03 -4.27013860548992E-03 4.80841555019728E-02 4.44352089329409E-03 1.61517277057993E-03 -3.95863985537475E-02 -4.27013860548992E-03 -8.41427849993414E-03 4.80841555019728E-02 1.61517277057993E-03 4.44352089329409E-03 -3.95863985537475E-02 -6.13335187849810E-03 -6.13335187849810E-03 3.12958185184024E-02 4.31549999232994E-03 4.31549999232994E-03 -8.21504430439627E-04 1.59067736659558E-02 7.92591557355145E-03 -3.94784776504527E-02 -8.42983093943851E-03 -8.42983093943851E-03 4.05423629223096E-02 7.92591557355145E-03 1.59067736659558E-02 -3.94784776504527E-02 Scale of Primitive Cell (acell) [bohr] 1.18279061385181E+01 1.18279061385181E+01 2.99693567690601E+01 Real space primitive translations (rprimd) [bohr] 1.02429667159567E+01 -5.91395306925905E+00 0.00000000000000E+00 1.02429667159567E+01 5.91395306925905E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99693567690601E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63087295216127E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276459217207E+01 1.18276459217207E+01 2.99693567690601E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.50184954355734E-06 0.00000000000000E+00 1.89425635678600E-06 0.00000000000000E+00 -5.12045194559435E-05 0.00000000000000E+00 1.89425635678600E-06 0.00000000000000E+00 3.77542793658648E-06 Total energy (etotal) [Ha]= -8.68409703244178E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.97975E-06 Relative = 5.73433E-08 --- Iteration: ( 68/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841037867595 -8.684E+01 8.583E-07 2.336E-02 7.407E-03 8.775E-03 ETOT 2 -86.840984874382 5.299E-05 1.472E-07 3.774E-03 6.180E-03 2.595E-03 ETOT 3 -86.840978963259 5.911E-06 2.865E-07 3.880E-04 1.306E-03 2.448E-03 ETOT 4 -86.840978040878 9.224E-07 6.558E-08 1.246E-04 6.606E-04 2.097E-03 ETOT 5 -86.840977920892 1.200E-07 9.698E-09 1.816E-05 1.795E-04 1.918E-03 ETOT 6 -86.840977844558 7.633E-08 1.530E-08 9.198E-06 6.046E-05 1.868E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.046E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.23534729E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.23886680E-05 sigma(3 1)= 1.82652708E-06 sigma(3 3)= -6.00080206E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90061522 2 1.20000 2.62875614 3 1.90363 0.91430420 4 1.20000 2.58961714 5 1.90363 0.91430420 6 1.20000 2.58961714 7 1.90363 0.91346405 8 1.20000 2.62068126 9 1.41465 4.68162984 10 1.50737 2.82460387 11 1.41465 4.68162984 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810615067706910 Compensation charge over fine fft grid = 1.810551390420484 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04064 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04064 38.79165 0.00000 -0.00005 0.00044 0.00000 0.01239 -0.07358 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01372 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01430 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01379 0.00000 0.00000 -0.01372 0.00000 0.00000 19.67649 0.00000 0.00000 -0.00062 0.01239 0.00000 -0.01430 0.00010 0.00000 19.54373 0.01693 0.00353 -0.07358 0.00000 0.00010 -0.01379 0.00000 0.01693 19.63099 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01886 -0.01488 -0.00543 -1.86290 5.43630 -0.00718 -0.00567 -0.00208 0.05135 0.04057 0.01486 0.00266 -0.00718 -0.36437 -0.00114 -0.00098 1.26590 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00605 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01886 0.05135 1.26590 0.00605 0.00524 -1.85659 -0.03077 -0.02692 -0.01488 0.04057 0.00605 1.25245 -0.00157 -0.03077 -1.78741 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02692 0.00877 -1.78531 Augmentation waves occupancies Rhoij: Atom # 1 1.16808 -0.00156 0.00000 0.01700 -0.11262 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27403 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01700 -0.00004 0.00000 0.45506 0.10368 0.00000 -0.00042 -0.00015 -0.11262 0.00007 0.00000 0.10368 0.97902 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03330 -0.00874 0.00355 0.00691 -0.01357 -0.00975 -0.00321 0.03330 0.00241 -0.03759 -0.02731 -0.01016 -0.00186 -0.00117 -0.00046 -0.00874 -0.03759 1.88923 0.01694 -0.00381 0.05860 0.00960 0.00842 0.00355 -0.02731 0.01694 1.90031 0.08625 0.00947 0.03559 0.00085 0.00691 -0.01016 -0.00381 0.08625 1.74699 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05860 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03559 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47768850170286E+00 2.51982225791688E-15 -1.88942515595609E-01 6.98550532811555E+00 -9.15513816694930E-16 4.09360522908601E-01 8.73327343904001E+00 -3.19965567893295E+00 3.94397568701547E-01 1.20924140493228E+01 -2.96725089616698E+00 -3.18906374194196E-01 8.73327343904001E+00 3.19965567893295E+00 3.94397568701550E-01 1.20924140493228E+01 2.96725089616697E+00 -3.18906374194193E-01 1.37774365408930E+01 2.57407642485148E-15 -3.18176562818675E-01 1.71600268810953E+01 -1.61433245227719E-15 -4.42086811724404E-01 8.34691168964583E+00 -2.17039675645380E+00 3.91936437503368E+00 7.80570093707728E+00 4.90410104035282E-15 3.03947533630387E+00 8.34691168964583E+00 2.17039675645379E+00 3.91936437503369E+00 Reduced coordinates (xred) 1.69758754321225E-01 1.69758754321226E-01 -6.30448373990175E-03 3.40988182876219E-01 3.40988182876219E-01 1.36592166792075E-02 6.96818964923607E-01 1.55787367950739E-01 1.31599447117421E-02 8.41142232676056E-01 3.39408092486395E-01 -1.06410145134379E-02 1.55787367950740E-01 6.96818964923606E-01 1.31599447117422E-02 3.39408092486396E-01 8.41142232676056E-01 -1.06410145134378E-02 6.72527301906573E-01 6.72527301906573E-01 -1.06166627473165E-02 8.37643965532594E-01 8.37643965532594E-01 -1.47512014823957E-02 5.90940240231077E-01 2.23946619342304E-01 1.30778236413638E-01 3.81024944308102E-01 3.81024944308103E-01 1.01418798067519E-01 2.23946619342304E-01 5.90940240231077E-01 1.30778236413638E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86799E-03 8.83213E-04 (free atoms) 3.09169883980648E-04 -2.21292435975411E-20 -1.00039474986494E-03 3.53154662628060E-04 1.44771104162012E-20 1.44881343302681E-03 5.37060305895584E-04 -1.50786930026233E-04 -1.86799149027299E-03 -2.01529848839658E-04 1.25733488947625E-04 1.25683756737788E-03 5.37060305895584E-04 1.50786930026233E-04 -1.86799149027299E-03 -2.01529848839658E-04 -1.25733488947625E-04 1.25683756737788E-03 6.22423985442939E-04 1.70465776446443E-20 -9.29863141848938E-04 -5.08523357659078E-04 2.40007035626753E-20 1.39787880401385E-04 -1.06249992498029E-03 4.68936751178880E-04 1.52517396072375E-03 6.77713761456165E-04 6.51549368089331E-21 -1.48638349737159E-03 -1.06249992498029E-03 -4.68936751178880E-04 1.52517396072375E-03 Reduced forces (fred) -3.16683682939193E-03 -3.16683682939193E-03 2.99813764974620E-02 -3.61737429817720E-03 -3.61737429817720E-03 -4.34202808601520E-02 -6.39287803565538E-03 -4.60937311776609E-03 5.59828569387142E-02 2.80786321813270E-03 1.32068992106740E-03 -3.76668513192396E-02 -4.60937311776609E-03 -6.39287803565538E-03 5.59828569387142E-02 1.32068992106740E-03 2.80786321813270E-03 -3.76668513192396E-02 -6.37550842669070E-03 -6.37550842669070E-03 2.78675762249349E-02 5.20882071987845E-03 5.20882071987845E-03 -4.18937931517728E-03 1.36565075454406E-02 8.10993264162733E-03 -4.57087712093225E-02 -6.94184333846521E-03 -6.94184333846521E-03 4.45462386326281E-02 8.10993264162733E-03 1.36565075454406E-02 -4.57087712093225E-02 Scale of Primitive Cell (acell) [bohr] 1.18279808308254E+01 1.18279808308254E+01 2.99695460232170E+01 Real space primitive translations (rprimd) [bohr] 1.02430313994948E+01 -5.91399041541268E+00 0.00000000000000E+00 1.02430313994948E+01 5.91399041541268E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695460232170E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63094173863646E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277206123847E+01 1.18277206123847E+01 2.99695460232170E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.23534728820586E-05 0.00000000000000E+00 1.82652708485785E-06 0.00000000000000E+00 -6.23886680277238E-05 0.00000000000000E+00 1.82652708485785E-06 0.00000000000000E+00 -6.00080205764431E-06 Total energy (etotal) [Ha]= -8.68409778445576E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.52014E-06 Relative =-8.65967E-08 --- Iteration: ( 69/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842231908143 -8.684E+01 2.766E-05 4.440E-01 3.708E-02 3.564E-02 ETOT 2 -86.840973877500 1.258E-03 1.484E-06 2.647E-02 3.277E-02 8.331E-03 ETOT 3 -86.840885409733 8.847E-05 1.843E-06 4.063E-03 6.784E-03 1.818E-03 ETOT 4 -86.840872460100 1.295E-05 6.988E-07 7.413E-04 1.139E-03 2.302E-03 ETOT 5 -86.840868218167 4.242E-06 3.591E-07 2.637E-04 2.901E-04 2.469E-03 ETOT 6 -86.840865906915 2.311E-06 1.862E-07 8.339E-05 3.290E-04 2.798E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.290E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.03821007E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.16692611E-05 sigma(3 1)= 2.19001043E-06 sigma(3 3)= 1.16454008E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90601210 2 1.20000 2.63626615 3 1.90363 0.91673809 4 1.20000 2.58457690 5 1.90363 0.91673809 6 1.20000 2.58457690 7 1.90363 0.91420623 8 1.20000 2.62044656 9 1.41465 4.68574286 10 1.50737 2.82390426 11 1.41465 4.68574286 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810984575116276 Compensation charge over fine fft grid = 1.810967578379002 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04071 0.00000 -0.00003 0.00012 0.00000 -0.00066 0.00345 0.04071 38.78665 0.00000 -0.00006 0.00042 0.00000 0.01321 -0.07181 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01364 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07306 -0.00002 0.00000 -0.01425 0.00010 0.00012 0.00042 0.00000 -0.00002 0.07297 0.00000 0.00010 -0.01373 0.00000 0.00000 -0.01364 0.00000 0.00000 19.67005 0.00000 0.00000 -0.00066 0.01321 0.00000 -0.01425 0.00010 0.00000 19.53711 0.01596 0.00345 -0.07181 0.00000 0.00010 -0.01373 0.00000 0.01596 19.62539 Atom # 11 0.64686 -1.86357 0.00266 0.00210 0.00077 -0.01887 -0.01490 -0.00546 -1.86357 5.43853 -0.00719 -0.00568 -0.00209 0.05138 0.04062 0.01496 0.00266 -0.00719 -0.36475 -0.00113 -0.00098 1.26798 0.00598 0.00527 0.00210 -0.00568 -0.00113 -0.36225 0.00027 0.00598 1.25451 -0.00158 0.00077 -0.00209 -0.00098 0.00027 -0.36207 0.00527 -0.00158 1.25386 -0.01887 0.05138 1.26798 0.00598 0.00527 -1.86756 -0.03044 -0.02706 -0.01490 0.04062 0.00598 1.25451 -0.00158 -0.03044 -1.79822 0.00884 -0.00546 0.01496 0.00527 -0.00158 1.25386 -0.02706 0.00884 -1.79626 Augmentation waves occupancies Rhoij: Atom # 1 1.16948 -0.00158 0.00000 0.01837 -0.11002 0.00000 -0.00006 0.00021 -0.00158 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.28057 0.00000 0.00000 -0.00180 0.00000 0.00000 0.01837 -0.00004 0.00000 0.45602 0.09855 0.00000 -0.00042 -0.00015 -0.11002 0.00006 0.00000 0.09855 0.98979 0.00000 -0.00014 -0.00150 0.00000 0.00000 -0.00180 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00014 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00150 0.00000 0.00000 0.00000 Atom # 11 2.00879 0.03334 -0.00820 0.00279 0.00729 -0.01355 -0.00979 -0.00321 0.03334 0.00241 -0.03762 -0.02728 -0.01023 -0.00186 -0.00117 -0.00046 -0.00820 -0.03762 1.88947 0.01629 -0.00374 0.05869 0.00948 0.00847 0.00279 -0.02728 0.01629 1.90226 0.08597 0.00933 0.03561 0.00082 0.00729 -0.01023 -0.00374 0.08597 1.74685 0.00857 0.00084 0.02908 -0.01355 -0.00186 0.05869 0.00933 0.00857 0.00224 0.00060 0.00044 -0.00979 -0.00117 0.00948 0.03561 0.00084 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00847 0.00082 0.02908 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48021677268472E+00 3.58967166679579E-16 -1.80881447198586E-01 6.98164023954395E+00 3.52545374871215E-16 3.86829666386560E-01 8.73273839126606E+00 -3.19653763230597E+00 3.90161263547343E-01 1.21001096646483E+01 -2.96884203430156E+00 -2.91606192838031E-01 8.73273839126606E+00 3.19653763230597E+00 3.90161263547343E-01 1.21001096646483E+01 2.96884203430156E+00 -2.91606192838031E-01 1.37796001063102E+01 6.55684628286637E-17 -2.91148393815952E-01 1.71605246046078E+01 7.02017143940169E-16 -4.46531676250402E-01 8.34126743756554E+00 -2.17219543580334E+00 3.89920058143025E+00 7.79681256227181E+00 4.08711576753370E-16 3.02511972657975E+00 8.34126743756553E+00 2.17219543580334E+00 3.89920058143025E+00 Reduced coordinates (xred) 1.69889326153294E-01 1.69889326153294E-01 -6.03576270811329E-03 3.40813872586981E-01 3.40813872586981E-01 1.29079687880016E-02 6.96558577963104E-01 1.56031440227464E-01 1.30191395587630E-02 8.41687868454467E-01 3.39663530942562E-01 -9.73049370980730E-03 1.56031440227463E-01 6.96558577963104E-01 1.30191395587630E-02 3.39663530942562E-01 8.41687868454467E-01 -9.73049370980730E-03 6.72661253487664E-01 6.72661253487664E-01 -9.71521759217298E-03 8.37703554673935E-01 8.37703554673935E-01 -1.49001419506807E-02 5.90841686253633E-01 2.23528450316478E-01 1.30110908693760E-01 3.80607105495349E-01 3.80607105495349E-01 1.00944044378536E-01 2.23528450316478E-01 5.90841686253633E-01 1.30110908693760E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.79820E-03 1.41359E-03 (free atoms) -3.59845534748580E-04 -1.04170803872210E-20 -1.31427041944290E-03 1.95966820920723E-03 7.03622617323713E-20 2.79819934774166E-03 9.25703494106473E-04 -1.41317856560351E-03 -2.04499973656538E-03 -1.19273799783126E-03 8.95595080677695E-04 9.50762500924550E-04 9.25703494106473E-04 1.41317856560351E-03 -2.04499973656538E-03 -1.19273799783126E-03 -8.95595080677695E-04 9.50762500924550E-04 8.60398004421292E-04 3.38547396638394E-20 -1.62644449057626E-03 8.24002986226018E-05 -5.37405374105817E-21 1.40241914203313E-05 -1.65410590542486E-03 1.51547172987849E-03 2.36130781726252E-03 1.29965984079676E-03 7.37381272573572E-20 -2.40564979238623E-03 -1.65410590542486E-03 -1.51547172987849E-03 2.36130781726252E-03 Reduced forces (fred) 3.68575381974764E-03 3.68575381974764E-03 3.93864283563649E-02 -2.00720973030000E-02 -2.00720973030000E-02 -8.38572309824726E-02 -1.78387828486063E-02 -1.12443808862460E-03 6.12851315995985E-02 1.75130556098273E-02 6.92042046226705E-03 -2.84927200465004E-02 -1.12443808862460E-03 -1.78387828486063E-02 6.12851315995985E-02 6.92042046226705E-03 1.75130556098274E-02 -2.84927200465004E-02 -8.81271246985102E-03 -8.81271246985102E-03 4.87417493812578E-02 -8.43993286199305E-04 -8.43993286199305E-04 -4.20280942537661E-04 2.59044525819018E-02 7.98023721115877E-03 -7.07643417945584E-02 -1.33118956886213E-02 -1.33118956886213E-02 7.20931946703081E-02 7.98023721115877E-03 2.59044525819018E-02 -7.07643417945584E-02 Scale of Primitive Cell (acell) [bohr] 1.18274825041970E+01 1.18274825041970E+01 2.99682833712870E+01 Real space primitive translations (rprimd) [bohr] 1.02425998486346E+01 -5.91374125209848E+00 0.00000000000000E+00 1.02425998486346E+01 5.91374125209848E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99682833712870E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63048283053975E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18272222967196E+01 1.18272222967196E+01 2.99682833712870E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.03821007423181E-06 0.00000000000000E+00 2.19001043404204E-06 0.00000000000000E+00 -4.16692611212747E-05 0.00000000000000E+00 2.19001043404204E-06 0.00000000000000E+00 1.16454007852218E-05 Total energy (etotal) [Ha]= -8.68408659069153E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.11938E-04 Relative = 1.28900E-06 --- Iteration: ( 70/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.843990431369 -8.684E+01 4.519E-05 1.193E+00 5.378E-02 5.658E-02 ETOT 2 -86.841267329296 2.723E-03 7.873E-06 1.523E-01 4.628E-02 1.030E-02 ETOT 3 -86.841019652668 2.477E-04 1.230E-05 2.134E-02 8.682E-03 7.105E-03 ETOT 4 -86.840972676375 4.698E-05 4.061E-06 4.577E-03 4.505E-03 3.823E-03 ETOT 5 -86.840970118923 2.557E-06 5.527E-07 8.587E-04 1.256E-03 2.567E-03 ETOT 6 -86.840967789355 2.330E-06 8.227E-07 4.363E-04 2.734E-04 2.333E-03 ETOT 7 -86.840967109907 6.794E-07 1.403E-07 1.622E-04 2.945E-04 2.092E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.945E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63040637E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.68384827E-05 sigma(3 1)= 1.74599787E-06 sigma(3 3)= -1.89928388E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89841848 2 1.20000 2.62956066 3 1.90363 0.91381109 4 1.20000 2.59059828 5 1.90363 0.91381109 6 1.20000 2.59059828 7 1.90363 0.91275500 8 1.20000 2.62322876 9 1.41465 4.67818362 10 1.50737 2.82152941 11 1.41465 4.67818362 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810504454932625 Compensation charge over fine fft grid = 1.810367158152949 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33764 0.04042 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04042 38.79498 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07421 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01403 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01460 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01409 0.00000 0.00000 -0.01403 0.00000 0.00000 19.68807 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01460 0.00010 0.00000 19.55536 0.01723 0.00356 -0.07421 0.00000 0.00010 -0.01409 0.00000 0.01723 19.64227 Atom # 11 0.64653 -1.86250 0.00266 0.00209 0.00076 -0.01886 -0.01487 -0.00541 -1.86250 5.43499 -0.00718 -0.00566 -0.00207 0.05135 0.04053 0.01482 0.00266 -0.00718 -0.36415 -0.00114 -0.00097 1.26472 0.00607 0.00523 0.00209 -0.00566 -0.00114 -0.36165 0.00026 0.00607 1.25128 -0.00156 0.00076 -0.00207 -0.00097 0.00026 -0.36147 0.00523 -0.00156 1.25061 -0.01886 0.05135 1.26472 0.00607 0.00523 -1.85035 -0.03088 -0.02687 -0.01487 0.04053 0.00607 1.25128 -0.00156 -0.03088 -1.78121 0.00875 -0.00541 0.01482 0.00523 -0.00156 1.25061 -0.02687 0.00875 -1.77907 Augmentation waves occupancies Rhoij: Atom # 1 1.16745 -0.00155 0.00000 0.01659 -0.11350 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27190 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01659 -0.00004 0.00000 0.45464 0.10526 0.00000 -0.00042 -0.00016 -0.11350 0.00007 0.00000 0.10526 0.97539 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03331 -0.00889 0.00372 0.00679 -0.01357 -0.00973 -0.00321 0.03331 0.00241 -0.03758 -0.02731 -0.01014 -0.00186 -0.00117 -0.00046 -0.00889 -0.03758 1.88916 0.01712 -0.00385 0.05859 0.00964 0.00841 0.00372 -0.02731 0.01712 1.89976 0.08634 0.00951 0.03561 0.00086 0.00679 -0.01014 -0.00385 0.08634 1.74706 0.00850 0.00087 0.02904 -0.01357 -0.00186 0.05859 0.00951 0.00850 0.00224 0.00060 0.00044 -0.00973 -0.00117 0.00964 0.03561 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00086 0.02904 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47678409954825E+00 3.15749295963443E-15 -1.91462427777516E-01 6.98657128523090E+00 -2.01609520286043E-15 4.16428198044283E-01 8.73348239635394E+00 -3.20058831899041E+00 3.95657632181217E-01 1.20900292905560E+01 -2.96673772483852E+00 -3.27460562582137E-01 8.73348239635393E+00 3.20058831899041E+00 3.95657632181220E-01 1.20900292905560E+01 2.96673772483852E+00 -3.27460562582133E-01 1.37766956660992E+01 2.44465898285421E-15 -3.26544416831983E-01 1.71598750654085E+01 -2.20772420418838E-15 -4.40455003689968E-01 8.34881298020197E+00 -2.16986257835703E+00 3.92558970125232E+00 7.80852058518988E+00 6.50235801945121E-15 3.04395136092412E+00 8.34881298020197E+00 2.16986257835703E+00 3.92558970125233E+00 Reduced coordinates (xred) 1.69712177872216E-01 1.69712177872216E-01 -6.38847472294422E-03 3.41035334586949E-01 3.41035334586949E-01 1.38948463571061E-02 6.96898039832136E-01 1.55716488683724E-01 1.32018005384683E-02 8.40970399988979E-01 3.39330212698328E-01 -1.09262874763502E-02 1.55716488683725E-01 6.96898039832135E-01 1.32018005384685E-02 3.39330212698328E-01 8.40970399988979E-01 -1.09262874763501E-02 6.72481511198869E-01 6.72481511198870E-01 -1.08957186904253E-02 8.37624565110041E-01 8.37624565110040E-01 -1.46965422424154E-02 5.90979427702788E-01 2.24081383063118E-01 1.30984083249182E-01 3.81157125817732E-01 3.81157125817733E-01 1.01566696677075E-01 2.24081383063118E-01 5.90979427702788E-01 1.30984083249182E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.09178E-03 8.94151E-04 (free atoms) 5.19372571358622E-04 3.10714627845503E-20 -1.03210160794096E-03 -3.62491838098989E-05 8.24274177337027E-21 1.38850367333298E-03 4.11526554430635E-04 1.91280035051786E-04 -2.09177678996610E-03 4.72797844857342E-05 -1.18808510738673E-04 1.41345886260100E-03 4.11526554430635E-04 -1.91280035051786E-04 -2.09177678996610E-03 4.72797844857342E-05 1.18808510738673E-04 1.41345886260100E-03 6.31994791423791E-04 -3.54012808328170E-20 -8.37378402290825E-04 -6.92432242946312E-04 -3.29176304085735E-20 3.55288863056905E-04 -9.20928390104789E-04 2.48257456502828E-04 1.44439468963970E-03 5.01558166350637E-04 -1.34039315737271E-20 -1.40646605070728E-03 -9.20928390104789E-04 -2.48257456502828E-04 1.44439468963970E-03 Reduced forces (fred) -5.32002570611278E-03 -5.32002570611278E-03 3.09320593943563E-02 3.71306842773394E-04 3.71306842773394E-04 -4.16134203864882E-02 -3.08409526984809E-03 -5.34658424251794E-03 6.26904981148606E-02 -1.18693770038567E-03 2.18347202101932E-04 -4.23613267851379E-02 -5.34658424251794E-03 -3.08409526984809E-03 6.26904981148606E-02 2.18347202101932E-04 -1.18693770038567E-03 -4.23613267851379E-02 -6.47363515502702E-03 -6.47363515502702E-03 2.50962097877989E-02 7.09270672992877E-03 7.09270672992877E-03 -1.06479983459711E-02 1.09014466756951E-02 7.96502020772288E-03 -4.32884727482990E-02 -5.13754958433056E-03 -5.13754958433055E-03 4.21517523874567E-02 7.96502020772288E-03 1.09014466756951E-02 -4.32884727482990E-02 Scale of Primitive Cell (acell) [bohr] 1.18281501363031E+01 1.18281501363031E+01 2.99699750066911E+01 Real space primitive translations (rprimd) [bohr] 1.02431780180385E+01 -5.91407506815156E+00 0.00000000000000E+00 1.02431780180385E+01 5.91407506815156E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699750066911E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63109766054757E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278899141377E+01 1.18278899141377E+01 2.99699750066911E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.63040636581820E-05 0.00000000000000E+00 1.74599787331293E-06 0.00000000000000E+00 -7.68384827223010E-05 0.00000000000000E+00 1.74599787331293E-06 0.00000000000000E+00 -1.89928387893516E-05 Total energy (etotal) [Ha]= -8.68409671099073E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01203E-04 Relative =-1.16538E-06 --- Iteration: ( 71/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841026119442 -8.684E+01 8.463E-07 2.386E-02 6.287E-03 7.659E-03 ETOT 2 -86.840974483492 5.164E-05 2.023E-07 2.565E-03 6.324E-03 1.334E-03 ETOT 3 -86.840970516677 3.967E-06 2.145E-07 4.424E-04 1.135E-03 1.549E-03 ETOT 4 -86.840969953370 5.633E-07 5.367E-08 8.720E-05 4.739E-04 1.344E-03 ETOT 5 -86.840969953662 -2.914E-10 2.502E-08 1.305E-05 1.133E-04 1.306E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.133E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00068740E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.07116940E-05 sigma(3 1)= 1.61042909E-06 sigma(3 3)= -4.13552921E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89965747 2 1.20000 2.62948351 3 1.90363 0.91346817 4 1.20000 2.59241055 5 1.90363 0.91346817 6 1.20000 2.59241055 7 1.90363 0.91284799 8 1.20000 2.61959078 9 1.41465 4.67788760 10 1.50737 2.82469641 11 1.41465 4.67788760 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810468320972553 Compensation charge over fine fft grid = 1.810368143394082 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04088 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00357 0.04088 38.79131 0.00000 -0.00005 0.00046 0.00000 0.01196 -0.07435 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01335 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01392 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01341 0.00000 0.00000 -0.01335 0.00000 0.00000 19.66574 0.00000 0.00000 -0.00060 0.01196 0.00000 -0.01392 0.00011 0.00000 19.53305 0.01741 0.00357 -0.07435 0.00000 0.00011 -0.01341 0.00000 0.01741 19.61982 Atom # 11 0.64661 -1.86275 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00541 -1.86275 5.43583 -0.00718 -0.00567 -0.00207 0.05135 0.04060 0.01482 0.00266 -0.00718 -0.36428 -0.00114 -0.00097 1.26543 0.00608 0.00523 0.00209 -0.00567 -0.00114 -0.36178 0.00026 0.00608 1.25198 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36160 0.00523 -0.00157 1.25131 -0.01886 0.05135 1.26543 0.00608 0.00523 -1.85411 -0.03091 -0.02685 -0.01489 0.04060 0.00608 1.25198 -0.00157 -0.03091 -1.78495 0.00877 -0.00541 0.01482 0.00523 -0.00157 1.25131 -0.02685 0.00877 -1.78283 Augmentation waves occupancies Rhoij: Atom # 1 1.16757 -0.00154 0.00000 0.01630 -0.11379 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27109 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01630 -0.00004 0.00000 0.45469 0.10622 0.00000 -0.00042 -0.00016 -0.11379 0.00007 0.00000 0.10622 0.97389 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00840 0.03326 -0.00904 0.00394 0.00674 -0.01359 -0.00973 -0.00321 0.03326 0.00241 -0.03758 -0.02735 -0.01013 -0.00186 -0.00117 -0.00046 -0.00904 -0.03758 1.88912 0.01729 -0.00378 0.05857 0.00965 0.00841 0.00394 -0.02735 0.01729 1.89921 0.08652 0.00953 0.03557 0.00086 0.00674 -0.01013 -0.00378 0.08652 1.74696 0.00850 0.00087 0.02901 -0.01359 -0.00186 0.05857 0.00953 0.00850 0.00224 0.00061 0.00044 -0.00973 -0.00117 0.00965 0.03557 0.00087 0.00061 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47601470223155E+00 3.48146057248499E-15 -1.93071214563563E-01 6.98692005755322E+00 -2.17337673900565E-15 4.20884135665864E-01 8.73362999366458E+00 -3.20106519760533E+00 3.96420249513934E-01 1.20886215979584E+01 -2.96642917169691E+00 -3.32635487193471E-01 8.73362999366457E+00 3.20106519760532E+00 3.96420249513937E-01 1.20886215979584E+01 2.96642917169690E+00 -3.32635487193466E-01 1.37762648091371E+01 3.74423937660975E-15 -3.31686454154180E-01 1.71597863061162E+01 -4.16195597376397E-15 -4.38838269594654E-01 8.35024158072476E+00 -2.16948556811852E+00 3.92901208900601E+00 7.81043113190916E+00 7.20402814439376E-15 3.04673685291752E+00 8.35024158072476E+00 2.16948556811852E+00 3.92901208900602E+00 Reduced coordinates (xred) 1.69672558916999E-01 1.69672558917000E-01 -6.44207636989694E-03 3.41048213735259E-01 3.41048213735258E-01 1.40433557170426E-02 6.96937090434409E-01 1.55681483766673E-01 1.32270858072507E-02 8.40865379203050E-01 3.39283461357452E-01 -1.10988228705255E-02 1.55681483766673E-01 6.96937090434407E-01 1.32270858072508E-02 3.39283461357453E-01 8.40865379203050E-01 -1.10988228705254E-02 6.72452306080261E-01 6.72452306080262E-01 -1.10671571282734E-02 8.37610051291917E-01 8.37610051291916E-01 -1.46424191361342E-02 5.91010104191839E-01 2.24180266359318E-01 1.31096683639975E-01 3.81245751217696E-01 3.81245751217697E-01 1.01658403764858E-01 2.24180266359318E-01 5.91010104191839E-01 1.31096683639975E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30608E-03 6.21257E-04 (free atoms) 7.25223886524942E-04 2.22101983372566E-21 -6.98582479250379E-04 -4.90048395459373E-04 -2.76743132451140E-20 3.19350915029404E-04 2.85761719089139E-04 5.07790337704950E-04 -1.19490479579616E-03 3.05460694098778E-04 -2.78793679935305E-04 1.30608177332765E-03 2.85761719089139E-04 -5.07790337704950E-04 -1.19490479579616E-03 3.05460694098778E-04 2.78793679935305E-04 1.30608177332765E-03 5.94366382334647E-04 -4.28493823495477E-20 -4.69942130079925E-04 -8.77344210516197E-04 4.74308398667635E-20 -3.02064506627210E-05 -7.78269165301104E-04 -5.79128928456052E-05 6.67609799387105E-04 4.21895841342357E-04 -2.21669677106744E-20 -6.78193408873581E-04 -7.78269165301104E-04 5.79128928456052E-05 6.67609799387105E-04 Reduced forces (fred) -7.42868766776650E-03 -7.42868766776650E-03 2.09367539279658E-02 5.01971396640229E-03 5.01971396640229E-03 -9.57105527727524E-03 7.60029405085511E-05 -5.93029041768814E-03 3.58117021540185E-02 -4.77775309207199E-03 -1.48009950600551E-03 -3.91437138923170E-02 -5.93029041768814E-03 7.60029405085511E-05 3.58117021540185E-02 -1.48009950600551E-03 -4.77775309207199E-03 -3.91437138923170E-02 -6.08827466472662E-03 -6.08827466472662E-03 1.40843250870325E-02 8.98690216655441E-03 8.98690216655440E-03 9.05297575228711E-04 7.62954114694390E-03 8.31455186460475E-03 -2.00084922036196E-02 -4.32160673675515E-03 -4.32160673675515E-03 2.03256865708843E-02 8.31455186460475E-03 7.62954114694390E-03 -2.00084922036196E-02 Scale of Primitive Cell (acell) [bohr] 1.18282939083544E+01 1.18282939083544E+01 2.99703392939832E+01 Real space primitive translations (rprimd) [bohr] 1.02433025246349E+01 -5.91414695417721E+00 0.00000000000000E+00 1.02433025246349E+01 5.91414695417721E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99703392939832E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63123007094953E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280336830259E+01 1.18280336830259E+01 2.99703392939832E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.00068739899503E-05 0.00000000000000E+00 1.61042908909327E-06 0.00000000000000E+00 -6.07116939723950E-05 0.00000000000000E+00 1.61042908909327E-06 0.00000000000000E+00 -4.13552920536121E-06 Total energy (etotal) [Ha]= -8.68409699536616E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.84375E-06 Relative =-3.27467E-08 --- Iteration: ( 72/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841000071473 -8.684E+01 4.593E-07 7.758E-03 4.868E-03 5.778E-03 ETOT 2 -86.840977370528 2.270E-05 2.360E-08 4.760E-04 4.341E-03 2.420E-03 ETOT 3 -86.840975761256 1.609E-06 3.228E-08 8.592E-05 9.235E-04 1.496E-03 ETOT 4 -86.840975507649 2.536E-07 1.175E-08 1.395E-05 1.401E-04 1.396E-03 ETOT 5 -86.840975425981 8.167E-08 4.955E-09 4.521E-06 4.665E-05 1.406E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.665E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.11797105E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.56474603E-05 sigma(3 1)= 1.66559911E-06 sigma(3 3)= 4.33284842E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89866142 2 1.20000 2.63104909 3 1.90363 0.91371267 4 1.20000 2.59185560 5 1.90363 0.91371267 6 1.20000 2.59185560 7 1.90363 0.91299161 8 1.20000 2.62205141 9 1.41465 4.67851970 10 1.50737 2.82132540 11 1.41465 4.67851970 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810419303376733 Compensation charge over fine fft grid = 1.810402308124226 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04094 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04094 38.79008 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07410 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01326 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01384 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01333 0.00000 0.00000 -0.01326 0.00000 0.00000 19.66226 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01384 0.00011 0.00000 19.52957 0.01728 0.00355 -0.07410 0.00000 0.00011 -0.01333 0.00000 0.01728 19.61647 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01887 -0.01490 -0.00542 -1.86290 5.43630 -0.00718 -0.00568 -0.00207 0.05136 0.04061 0.01483 0.00266 -0.00718 -0.36436 -0.00114 -0.00097 1.26584 0.00607 0.00523 0.00209 -0.00568 -0.00114 -0.36186 0.00026 0.00607 1.25240 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36168 0.00523 -0.00157 1.25173 -0.01887 0.05136 1.26584 0.00607 0.00523 -1.85631 -0.03086 -0.02687 -0.01490 0.04061 0.00607 1.25240 -0.00157 -0.03086 -1.78715 0.00877 -0.00542 0.01483 0.00523 -0.00157 1.25173 -0.02687 0.00877 -1.78503 Augmentation waves occupancies Rhoij: Atom # 1 1.16781 -0.00155 0.00000 0.01656 -0.11346 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27201 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45486 0.10553 0.00000 -0.00042 -0.00016 -0.11346 0.00007 0.00000 0.10553 0.97538 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03327 -0.00897 0.00385 0.00678 -0.01358 -0.00974 -0.00321 0.03327 0.00241 -0.03758 -0.02735 -0.01014 -0.00186 -0.00117 -0.00046 -0.00897 -0.03758 1.88914 0.01721 -0.00377 0.05858 0.00964 0.00841 0.00385 -0.02735 0.01721 1.89945 0.08647 0.00951 0.03557 0.00085 0.00678 -0.01014 -0.00377 0.08647 1.74692 0.00850 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00951 0.00850 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00964 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00841 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47640330744362E+00 3.37866954757751E-15 -1.92002607962265E-01 6.98646089065543E+00 -2.57846908465519E-15 4.17885949425207E-01 8.73354851834050E+00 -3.20066278435514E+00 3.95886680776699E-01 1.20896200923925E+01 -2.96663988578583E+00 -3.29051302862968E-01 8.73354851834050E+00 3.20066278435513E+00 3.95886680776702E-01 1.20896200923925E+01 2.96663988578582E+00 -3.29051302862964E-01 1.37765876099576E+01 2.47348643284560E-15 -3.28139740706539E-01 1.71598334175192E+01 -5.92429212470138E-15 -4.39501196689973E-01 8.34945448452738E+00 -2.16972197070453E+00 3.92640136158544E+00 7.80923408212491E+00 6.30741840828609E-15 3.04484066097698E+00 8.34945448452738E+00 2.16972197070453E+00 3.92640136158545E+00 Reduced coordinates (xred) 1.69692534027998E-01 1.69692534027998E-01 -6.40645889126316E-03 3.41027823177001E-01 3.41027823177001E-01 1.39433999602506E-02 6.96903225185418E-01 1.55712451459690E-01 1.32093609191652E-02 8.40936919698479E-01 3.39316398160933E-01 -1.09792969339379E-02 1.55712451459690E-01 6.96903225185417E-01 1.32093609191653E-02 3.39316398160933E-01 8.40936919698478E-01 -1.09792969339378E-02 6.72472050865561E-01 6.72472050865562E-01 -1.09488812768593E-02 8.37617318417071E-01 8.37617318417070E-01 -1.46646255440897E-02 5.90995175254093E-01 2.24123189290762E-01 1.31010350226808E-01 3.81189581017873E-01 3.81189581017874E-01 1.01595737328887E-01 2.24123189290762E-01 5.90995175254093E-01 1.31010350226808E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.40578E-03 6.46278E-04 (free atoms) 5.92154494857186E-04 6.32169425617450E-22 -8.30880737435385E-04 -3.22228088599136E-04 -2.57325877668015E-20 4.83538742214944E-04 3.54782711788964E-04 3.57247827299458E-04 -1.25393074230613E-03 2.22755840083881E-04 -1.98938111717212E-04 1.40578472022827E-03 3.54782711788964E-04 -3.57247827299458E-04 -1.25393074230613E-03 2.22755840083881E-04 1.98938111717212E-04 1.40578472022827E-03 5.55314394654146E-04 1.63183462106614E-20 -6.15298049072085E-04 -8.01591021614620E-04 -4.33644629219386E-20 -2.95362429267518E-05 -8.37242903093495E-04 4.82374516876197E-05 7.26368692260144E-04 4.95758923143726E-04 5.19430717619799E-21 -7.64269053145303E-04 -8.37242903093495E-04 -4.82374516876197E-05 7.26368692260144E-04 Reduced forces (fred) -6.06558165988457E-03 -6.06558165988457E-03 2.49016299333109E-02 3.30066021871194E-03 3.30066021871195E-03 -1.44917342219545E-02 -1.52132147537595E-03 -5.74692871460279E-03 3.75805069248428E-02 -3.45828417704922E-03 -1.10519967717984E-03 -4.21315951758356E-02 -5.74692871460279E-03 -1.52132147537595E-03 3.75805069248428E-02 -1.10519967717984E-03 -3.45828417704922E-03 -4.21315951758356E-02 -5.68821960643303E-03 -5.68821960643303E-03 1.84405819347482E-02 8.21089064029888E-03 8.21089064029888E-03 8.85205972222387E-04 8.86136316817254E-03 8.29079979597825E-03 -2.17693870550365E-02 -5.07817851263621E-03 -5.07817851263621E-03 2.29052669937317E-02 8.29079979597825E-03 8.86136316817254E-03 -2.17693870550365E-02 Scale of Primitive Cell (acell) [bohr] 1.18282237604339E+01 1.18282237604339E+01 2.99701615543198E+01 Real space primitive translations (rprimd) [bohr] 1.02432417765358E+01 -5.91411188021696E+00 0.00000000000000E+00 1.02432417765358E+01 5.91411188021696E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99701615543198E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63116546609706E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279635366487E+01 1.18279635366487E+01 2.99701615543198E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.11797105190821E-06 0.00000000000000E+00 1.66559911059755E-06 0.00000000000000E+00 -5.56474602724550E-05 0.00000000000000E+00 1.66559911059755E-06 0.00000000000000E+00 4.33284842466617E-07 Total energy (etotal) [Ha]= -8.68409754259809E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.47232E-06 Relative =-6.30154E-08 --- Iteration: ( 73/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842546553258 -8.684E+01 2.543E-04 5.430E-01 4.133E-02 4.085E-02 ETOT 2 -86.841038178623 1.508E-03 1.925E-06 3.280E-02 3.669E-02 9.111E-03 ETOT 3 -86.840934010514 1.042E-04 3.067E-06 5.903E-03 7.332E-03 1.779E-03 ETOT 4 -86.840918707557 1.530E-05 8.477E-07 9.804E-04 1.162E-03 1.623E-03 ETOT 5 -86.840913893368 4.814E-06 5.731E-07 3.185E-04 4.188E-04 1.792E-03 ETOT 6 -86.840911385496 2.508E-06 2.257E-07 1.054E-04 4.087E-04 2.200E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 4.087E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04150215E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.84916391E-05 sigma(3 1)= 2.13280275E-06 sigma(3 3)= 1.49708453E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90408338 2 1.20000 2.63633299 3 1.90363 0.91622149 4 1.20000 2.58384682 5 1.90363 0.91622149 6 1.20000 2.58384682 7 1.90363 0.91327177 8 1.20000 2.62055570 9 1.41465 4.68138990 10 1.50737 2.82353861 11 1.41465 4.68138990 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810671585859938 Compensation charge over fine fft grid = 1.810697502772756 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04091 0.00000 -0.00003 0.00012 0.00000 -0.00065 0.00347 0.04091 38.78598 0.00000 -0.00006 0.00042 0.00000 0.01299 -0.07233 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01335 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07306 -0.00002 0.00000 -0.01395 0.00010 0.00012 0.00042 0.00000 -0.00002 0.07297 0.00000 0.00010 -0.01343 0.00000 0.00000 -0.01335 0.00000 0.00000 19.66115 0.00000 0.00000 -0.00065 0.01299 0.00000 -0.01395 0.00010 0.00000 19.52825 0.01620 0.00347 -0.07233 0.00000 0.00010 -0.01343 0.00000 0.01620 19.61624 Atom # 11 0.64685 -1.86354 0.00265 0.00210 0.00077 -0.01885 -0.01492 -0.00546 -1.86354 5.43843 -0.00718 -0.00568 -0.00209 0.05133 0.04065 0.01494 0.00265 -0.00718 -0.36472 -0.00113 -0.00098 1.26779 0.00600 0.00526 0.00210 -0.00568 -0.00113 -0.36222 0.00026 0.00600 1.25435 -0.00157 0.00077 -0.00209 -0.00098 0.00026 -0.36204 0.00526 -0.00157 1.25370 -0.01885 0.05133 1.26779 0.00600 0.00526 -1.86661 -0.03054 -0.02703 -0.01492 0.04065 0.00600 1.25435 -0.00157 -0.03054 -1.79743 0.00880 -0.00546 0.01494 0.00526 -0.00157 1.25370 -0.02703 0.00880 -1.79543 Augmentation waves occupancies Rhoij: Atom # 1 1.16921 -0.00157 0.00000 0.01802 -0.11083 0.00000 -0.00006 0.00021 -0.00157 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27894 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01802 -0.00004 0.00000 0.45576 0.09977 0.00000 -0.00042 -0.00015 -0.11083 0.00007 0.00000 0.09977 0.98680 0.00000 -0.00015 -0.00149 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00149 0.00000 0.00000 0.00000 Atom # 11 2.00867 0.03330 -0.00825 0.00316 0.00724 -0.01354 -0.00978 -0.00321 0.03330 0.00241 -0.03758 -0.02732 -0.01022 -0.00186 -0.00117 -0.00046 -0.00825 -0.03758 1.88896 0.01635 -0.00387 0.05862 0.00951 0.00846 0.00316 -0.02732 0.01635 1.90149 0.08598 0.00937 0.03560 0.00083 0.00724 -0.01022 -0.00387 0.08598 1.74660 0.00856 0.00085 0.02905 -0.01354 -0.00186 0.05862 0.00937 0.00856 0.00224 0.00060 0.00044 -0.00978 -0.00117 0.00951 0.03560 0.00085 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00846 0.00083 0.02905 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47962149488609E+00 4.28038312269301E-16 -1.82972858507776E-01 6.98332609551734E+00 -2.13190176984923E-17 3.92512805552791E-01 8.73280762888337E+00 -3.19763802798379E+00 3.91217682181099E-01 1.20979071202551E+01 -2.96841925139371E+00 -2.98643941756430E-01 8.73280762888337E+00 3.19763802798379E+00 3.91217682181099E-01 1.20979071202551E+01 2.96841925139371E+00 -2.98643941756430E-01 1.37788589189228E+01 6.27951848681935E-16 -2.97829618767471E-01 1.71604956236788E+01 3.55926839229193E-16 -4.46295120578123E-01 8.34259205997103E+00 -2.17172862016040E+00 3.90502037451398E+00 7.79860300635378E+00 5.01472832560649E-16 3.02834387127101E+00 8.34259205997103E+00 2.17172862016041E+00 3.90502037451398E+00 Reduced coordinates (xred) 1.69859487823123E-01 1.69859487823123E-01 -6.10552218370708E-03 3.40894604665975E-01 3.40894604665975E-01 1.30975471511794E-02 6.96651798409477E-01 1.55941067383557E-01 1.30543308810670E-02 8.41540742378449E-01 3.39590199707257E-01 -9.96528789184390E-03 1.55941067383557E-01 6.96651798409477E-01 1.30543308810670E-02 3.39590199707257E-01 8.41540742378449E-01 -9.96528789184390E-03 6.72621985521996E-01 6.72621985521997E-01 -9.93811518921282E-03 8.37698296125868E-01 8.37698296125868E-01 -1.48921800828409E-02 5.90864168729347E-01 2.23631555306476E-01 1.30304509198068E-01 3.80692760503390E-01 3.80692760503390E-01 1.01051165931000E-01 2.23631555306476E-01 5.90864168729347E-01 1.30304509198068E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.20031E-03 1.13891E-03 (free atoms) -1.98330075396441E-04 -9.70113476714702E-21 -1.22579774161098E-03 1.32895381153667E-03 5.20744586510625E-20 2.20030617216604E-03 8.41452265573316E-04 -1.02655416032554E-03 -1.64081354516716E-03 -8.05151715780613E-04 6.58717692005780E-04 1.10684896816507E-03 8.41452265573316E-04 1.02655416032554E-03 -1.64081354516716E-03 -8.05151715780613E-04 -6.58717692005780E-04 1.10684896816507E-03 8.06259317739757E-04 1.14334602466391E-20 -1.45032823397420E-03 -2.00660036738585E-04 -1.26992035730969E-20 -3.87868370860540E-05 -1.60963137528255E-03 1.35237350907081E-03 1.58216392244245E-03 1.41043863383829E-03 6.56048982107787E-20 -1.58179205037550E-03 -1.60963137528255E-03 -1.35237350907081E-03 1.58216392244245E-03 Reduced forces (fred) 2.03142492149294E-03 2.03142492149294E-03 3.67352226372155E-02 -1.36120045680024E-02 -1.36120045680024E-02 -6.59397014374747E-02 -1.46895019366704E-02 -2.54789485366031E-03 4.91725909110082E-02 1.21423885466189E-02 4.35138081992957E-03 -3.31705157311505E-02 -2.54789485366031E-03 -1.46895019366704E-02 4.91725909110082E-02 4.35138081992957E-03 1.21423885466189E-02 -3.31705157311505E-02 -8.25822945898918E-03 -8.25822945898918E-03 4.34640469332745E-02 2.05528989268849E-03 2.05528989268849E-03 1.16238025848948E-03 2.44845094376117E-02 8.48926202523731E-03 -4.74149543326036E-02 -1.44466248262566E-02 -1.44466248262566E-02 4.74038099139871E-02 8.48926202523731E-03 2.44845094376117E-02 -4.74149543326036E-02 Scale of Primitive Cell (acell) [bohr] 1.18275367752245E+01 1.18275367752245E+01 2.99684208823365E+01 Real space primitive translations (rprimd) [bohr] 1.02426468473444E+01 -5.91376838761225E+00 0.00000000000000E+00 1.02426468473444E+01 5.91376838761225E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99684208823365E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63053280675515E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18272765665531E+01 1.18272765665531E+01 2.99684208823365E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.04150215262242E-05 0.00000000000000E+00 2.13280275447945E-06 0.00000000000000E+00 -3.84916390667713E-05 0.00000000000000E+00 2.13280275447945E-06 0.00000000000000E+00 1.49708452787921E-05 Total energy (etotal) [Ha]= -8.68409113854960E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.40405E-05 Relative = 7.37446E-07 --- Iteration: ( 74/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842002594651 -8.684E+01 1.459E-05 3.996E-01 3.221E-02 3.441E-02 ETOT 2 -86.841077507216 9.251E-04 2.219E-06 5.202E-02 2.738E-02 7.027E-03 ETOT 3 -86.840992962330 8.454E-05 4.152E-06 7.172E-03 4.990E-03 5.000E-03 ETOT 4 -86.840976646541 1.632E-05 1.319E-06 1.621E-03 2.591E-03 3.203E-03 ETOT 5 -86.840975561746 1.085E-06 1.858E-07 3.042E-04 7.491E-04 2.454E-03 ETOT 6 -86.840974558256 1.003E-06 2.562E-07 1.563E-04 1.757E-04 2.291E-03 ETOT 7 -86.840974226068 3.322E-07 5.118E-08 6.199E-05 1.833E-04 2.126E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.833E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.03017439E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.04488187E-05 sigma(3 1)= 1.83863644E-06 sigma(3 3)= -1.34220925E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90036181 2 1.20000 2.63016674 3 1.90363 0.91421433 4 1.20000 2.58961605 5 1.90363 0.91421433 6 1.20000 2.58961605 7 1.90363 0.91366740 8 1.20000 2.62189449 9 1.41465 4.68232510 10 1.50737 2.82465692 11 1.41465 4.68232510 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810616006322896 Compensation charge over fine fft grid = 1.810531477598915 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33766 0.04046 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04046 38.79343 0.00000 -0.00005 0.00045 0.00000 0.01237 -0.07370 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01398 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01456 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01405 0.00000 0.00000 -0.01398 0.00000 0.00000 19.68547 0.00000 0.00000 -0.00062 0.01237 0.00000 -0.01456 0.00010 0.00000 19.55271 0.01695 0.00354 -0.07370 0.00000 0.00010 -0.01405 0.00000 0.01695 19.63991 Atom # 11 0.64660 -1.86272 0.00266 0.00209 0.00076 -0.01886 -0.01487 -0.00543 -1.86272 5.43571 -0.00718 -0.00567 -0.00208 0.05135 0.04054 0.01486 0.00266 -0.00718 -0.36427 -0.00114 -0.00098 1.26538 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36177 0.00026 0.00605 1.25194 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36159 0.00524 -0.00157 1.25127 -0.01886 0.05135 1.26538 0.00605 0.00524 -1.85385 -0.03079 -0.02692 -0.01487 0.04054 0.00605 1.25194 -0.00157 -0.03079 -1.78468 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25127 -0.02692 0.00876 -1.78257 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00156 0.00000 0.01699 -0.11277 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27381 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01699 -0.00004 0.00000 0.45494 0.10378 0.00000 -0.00042 -0.00015 -0.11277 0.00007 0.00000 0.10378 0.97851 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03332 -0.00875 0.00352 0.00690 -0.01357 -0.00974 -0.00321 0.03332 0.00241 -0.03758 -0.02730 -0.01016 -0.00186 -0.00117 -0.00046 -0.00875 -0.03758 1.88925 0.01693 -0.00383 0.05861 0.00960 0.00842 0.00352 -0.02730 0.01693 1.90032 0.08624 0.00947 0.03560 0.00085 0.00690 -0.01016 -0.00383 0.08624 1.74704 0.00852 0.00086 0.02904 -0.01357 -0.00186 0.05861 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00960 0.03560 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47751880845524E+00 1.94115873982512E-15 -1.89156968314345E-01 6.98557946536317E+00 -1.89892960614430E-15 4.09862326783297E-01 8.73329040182017E+00 -3.19975114870745E+00 3.94476936002236E-01 1.20922055034612E+01 -2.96719451482742E+00 -3.19501821365924E-01 8.73329040182017E+00 3.19975114870745E+00 3.94476936002238E-01 1.20922055034612E+01 2.96719451482742E+00 -3.19501821365921E-01 1.37773619739799E+01 2.05543299070765E-15 -3.18679903200663E-01 1.71600176697161E+01 -1.63675724052674E-15 -4.41859567843444E-01 8.34716907429369E+00 -2.17031901085564E+00 3.91976781025946E+00 7.80587289612290E+00 5.09121728919719E-15 3.03970148669784E+00 8.34716907429370E+00 2.17031901085564E+00 3.91976781025947E+00 Reduced coordinates (xred) 1.69750274899499E-01 1.69750274899500E-01 -6.31163213755367E-03 3.40991407924101E-01 3.40991407924101E-01 1.36759446757416E-02 6.96827059585364E-01 1.55779944512864E-01 1.31625777732800E-02 8.41126314463340E-01 3.39402287344910E-01 -1.06608706076792E-02 1.55779944512865E-01 6.96827059585364E-01 1.31625777732800E-02 3.39402287344911E-01 8.41126314463340E-01 -1.06608706076791E-02 6.72522885221109E-01 6.72522885221110E-01 -1.06334455270568E-02 8.37642548368713E-01 8.37642548368712E-01 -1.47436019594672E-02 5.90945548523609E-01 2.23965497564089E-01 1.30791546848374E-01 3.81032898147290E-01 3.81032898147291E-01 1.01426226921384E-01 2.23965497564089E-01 5.90945548523610E-01 1.30791546848374E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.12573E-03 9.68090E-04 (free atoms) 3.47443530734934E-04 -1.52883463178390E-20 -1.08537055823758E-03 3.55249041015094E-04 3.06399191472852E-20 1.67893074893801E-03 5.19674945146844E-04 -1.39617813583023E-04 -2.12573451121139E-03 -2.02701893429052E-04 1.14909632902806E-04 1.31344954587860E-03 5.19674945146844E-04 1.39617813583023E-04 -2.12573451121139E-03 -2.02701893429052E-04 -1.14909632902806E-04 1.31344954587860E-03 6.57096858415712E-04 6.19159707118278E-21 -1.00888290872653E-03 -5.25331463799332E-04 7.13239941841541E-22 2.80965586777807E-04 -1.07279915492015E-03 4.77467067611766E-04 1.70107073870493E-03 6.77194240038303E-04 -2.32279943416937E-20 -1.64321441549598E-03 -1.07279915492015E-03 -4.77467067611766E-04 1.70107073870493E-03 Reduced forces (fred) -3.55887910556307E-03 -3.55887910556307E-03 3.25281004690244E-02 -3.63883128480082E-03 -3.63883128480082E-03 -5.03168504687185E-02 -6.14875229415520E-03 -4.49735356400048E-03 6.37073718522783E-02 2.75585950992027E-03 1.39670900477789E-03 -3.93635320813460E-02 -4.49735356400048E-03 -6.14875229415520E-03 6.37073718522783E-02 1.39670900477789E-03 2.75585950992027E-03 -3.93635320813460E-02 -6.73067152754352E-03 -6.73067152754352E-03 3.02357976890642E-02 5.38099289417083E-03 5.38099289417083E-03 -8.42042080990957E-03 1.38124670448605E-02 8.16498919866222E-03 -5.09803766773997E-02 -6.93652987632865E-03 -6.93652987632865E-03 4.92464469334743E-02 8.16498919866222E-03 1.38124670448605E-02 -5.09803766773997E-02 Scale of Primitive Cell (acell) [bohr] 1.18279944927853E+01 1.18279944927853E+01 2.99695806396696E+01 Real space primitive translations (rprimd) [bohr] 1.02430432307521E+01 -5.91399724639265E+00 0.00000000000000E+00 1.02430432307521E+01 5.91399724639265E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695806396696E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63095432045544E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277342740440E+01 1.18277342740440E+01 2.99695806396696E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.03017439302471E-05 0.00000000000000E+00 1.83863643792224E-06 0.00000000000000E+00 -7.04488186864555E-05 0.00000000000000E+00 1.83863643792224E-06 0.00000000000000E+00 -1.34220925459536E-05 Total energy (etotal) [Ha]= -8.68409742260684E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.28406E-05 Relative =-7.23628E-07 --- Iteration: ( 75/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842358891825 -8.684E+01 2.082E-05 5.720E-01 3.682E-02 3.850E-02 ETOT 2 -86.841058061120 1.301E-03 5.056E-06 6.688E-02 3.248E-02 6.021E-03 ETOT 3 -86.840949967167 1.081E-04 5.547E-06 1.041E-02 5.700E-03 4.044E-03 ETOT 4 -86.840930124495 1.984E-05 2.025E-06 1.987E-03 2.837E-03 2.285E-03 ETOT 5 -86.840929661092 4.634E-07 4.533E-07 3.949E-04 8.055E-04 1.521E-03 ETOT 6 -86.840929168564 4.925E-07 5.535E-07 1.928E-04 1.793E-04 1.492E-03 ETOT 7 -86.840929105824 6.274E-08 1.301E-07 6.403E-05 1.646E-04 1.590E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.646E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.88960745E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.03196473E-05 sigma(3 1)= 1.49687786E-06 sigma(3 3)= -1.25820580E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89724654 2 1.20000 2.62714609 3 1.90363 0.91284727 4 1.20000 2.59556246 5 1.90363 0.91284727 6 1.20000 2.59556246 7 1.90363 0.91047463 8 1.20000 2.61653181 9 1.41465 4.67435828 10 1.50737 2.83039975 11 1.41465 4.67435828 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810284332425391 Compensation charge over fine fft grid = 1.810204124699726 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00059 0.00360 0.04083 38.79353 0.00000 -0.00004 0.00047 0.00000 0.01162 -0.07509 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01342 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01398 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01348 0.00000 0.00000 -0.01342 0.00000 0.00000 19.66973 0.00000 0.00000 -0.00059 0.01162 0.00000 -0.01398 0.00011 0.00000 19.53713 0.01784 0.00360 -0.07509 0.00000 0.00011 -0.01348 0.00000 0.01784 19.62341 Atom # 11 0.64651 -1.86243 0.00266 0.00209 0.00076 -0.01887 -0.01488 -0.00540 -1.86243 5.43476 -0.00718 -0.00567 -0.00207 0.05136 0.04057 0.01478 0.00266 -0.00718 -0.36410 -0.00115 -0.00097 1.26445 0.00610 0.00522 0.00209 -0.00567 -0.00115 -0.36160 0.00026 0.00610 1.25101 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36142 0.00522 -0.00157 1.25033 -0.01887 0.05136 1.26445 0.00610 0.00522 -1.84895 -0.03101 -0.02679 -0.01488 0.04057 0.00610 1.25101 -0.00157 -0.03101 -1.77980 0.00877 -0.00540 0.01478 0.00522 -0.00157 1.25033 -0.02679 0.00877 -1.77762 Augmentation waves occupancies Rhoij: Atom # 1 1.16695 -0.00154 0.00000 0.01576 -0.11489 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00003 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26839 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01576 -0.00003 0.00000 0.45435 0.10845 0.00000 -0.00042 -0.00016 -0.11489 0.00007 0.00000 0.10845 0.96915 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00833 0.03327 -0.00929 0.00418 0.00655 -0.01360 -0.00971 -0.00321 0.03327 0.00240 -0.03758 -0.02735 -0.01010 -0.00186 -0.00117 -0.00046 -0.00929 -0.03758 1.88916 0.01760 -0.00376 0.05856 0.00970 0.00839 0.00418 -0.02735 0.01760 1.89843 0.08675 0.00958 0.03558 0.00087 0.00655 -0.01010 -0.00376 0.08675 1.74715 0.00848 0.00088 0.02901 -0.01360 -0.00186 0.05856 0.00958 0.00848 0.00224 0.00061 0.00044 -0.00971 -0.00117 0.00970 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00321 -0.00046 0.00839 0.00087 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47444746526682E+00 4.32725465523749E-15 -1.96761962791349E-01 6.98775862519474E+00 -2.76172442789141E-15 4.31134753926722E-01 8.73397358192994E+00 -3.20213829624839E+00 3.98219742183290E-01 1.20853176647605E+01 -2.96567217323101E+00 -3.44857734666502E-01 8.73397358192994E+00 3.20213829624838E+00 3.98219742183295E-01 1.20853176647605E+01 2.96567217323101E+00 -3.44857734666496E-01 1.37753150543021E+01 4.46768000820810E-15 -3.43714890933556E-01 1.71594815890267E+01 -5.07198428776745E-15 -4.35244955238927E-01 8.35346402353517E+00 -2.16875969044820E+00 3.93726532968588E+00 7.81485502754277E+00 1.09975065819846E-14 3.05324030067148E+00 8.35346402353518E+00 2.16875969044820E+00 3.93726532968589E+00 Reduced coordinates (xred) 1.69591383224588E-01 1.69591383224589E-01 -6.56504208636628E-03 3.41079743681005E-01 3.41079743681005E-01 1.43849845990078E-02 6.97025369939721E-01 1.55603242588611E-01 1.32867619837048E-02 8.40616934125301E-01 3.39176837381843E-01 -1.15063171243891E-02 1.55603242588611E-01 6.97025369939720E-01 1.32867619837049E-02 3.39176837381843E-01 8.40616934125301E-01 -1.15063171243889E-02 6.72387410593410E-01 6.72387410593411E-01 -1.14681856832382E-02 8.37572087991382E-01 8.37572087991381E-01 -1.45221231201694E-02 5.91089736833824E-01 2.24392743549211E-01 1.31368442497134E-01 3.81451176645961E-01 3.81451176645963E-01 1.01872591578860E-01 2.24392743549211E-01 5.91089736833825E-01 1.31368442497134E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59000E-03 7.34036E-04 (free atoms) 9.88639994868207E-04 -2.26997313853779E-20 -6.91105941569041E-04 -1.04664810517182E-03 -4.18526189222683E-20 -1.82963009402233E-04 1.17672033876751E-04 1.02114077656762E-03 -1.24365946261341E-03 6.82523935190257E-04 -6.18632498341330E-04 1.58999930894402E-03 1.17672033876751E-04 -1.02114077656762E-03 -1.24365946261341E-03 6.82523935190257E-04 6.18632498341330E-04 1.58999930894402E-03 5.17898839062218E-04 9.27578610253312E-21 -2.56598803792126E-04 -1.13407583360832E-03 -1.02871263428686E-20 5.88351941989327E-05 -4.88974614326617E-04 -5.00023804884136E-04 4.38472081226302E-04 5.17423953689268E-05 -3.34555380996678E-21 -4.97791294549345E-04 -4.88974614326617E-04 5.00023804884136E-04 4.38472081226302E-04 Reduced forces (fred) -1.01272177245065E-02 -1.01272177245065E-02 2.07132505429458E-02 1.07214287273803E-02 1.07214287273803E-02 5.48361463256381E-03 4.83395962583233E-03 -7.24472656494291E-03 3.72739235618964E-02 -1.06502762421429E-02 -3.33270751278822E-03 -4.76541324105776E-02 -7.24472656494291E-03 4.83395962583233E-03 3.72739235618964E-02 -3.33270751278822E-03 -1.06502762421429E-02 -4.76541324105776E-02 -5.30514072835117E-03 -5.30514072835117E-03 7.69056521189742E-03 1.16170020863698E-02 1.16170020863698E-02 -1.76335934172202E-03 2.05155719242076E-03 7.96614876069994E-03 -1.31415193073115E-02 -5.30027619971485E-04 -5.30027619971485E-04 1.49193852663005E-02 7.96614876069994E-03 2.05155719242076E-03 -1.31415193073115E-02 Scale of Primitive Cell (acell) [bohr] 1.18286199787022E+01 1.18286199787022E+01 2.99711654857427E+01 Real space primitive translations (rprimd) [bohr] 1.02435849015561E+01 -5.91430998935109E+00 0.00000000000000E+00 1.02435849015561E+01 5.91430998935109E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99711654857427E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63153038537404E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18283597462001E+01 1.18283597462001E+01 2.99711654857427E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.88960744528905E-05 0.00000000000000E+00 1.49687786445235E-06 0.00000000000000E+00 -7.03196472716507E-05 0.00000000000000E+00 1.49687786445235E-06 0.00000000000000E+00 -1.25820579723714E-05 Total energy (etotal) [Ha]= -8.68409291058237E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.51202E-05 Relative = 5.19573E-07 --- Iteration: ( 76/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841490787004 -8.684E+01 9.345E-06 1.660E-01 2.384E-02 2.403E-02 ETOT 2 -86.841016335765 4.745E-04 5.598E-07 1.032E-02 2.051E-02 5.647E-03 ETOT 3 -86.840981665299 3.467E-05 7.719E-07 1.974E-03 3.952E-03 1.695E-03 ETOT 4 -86.840975867683 5.798E-06 3.135E-07 3.483E-04 6.578E-04 1.316E-03 ETOT 5 -86.840973976211 1.891E-06 1.770E-07 1.163E-04 2.623E-04 1.398E-03 ETOT 6 -86.840972829099 1.147E-06 7.559E-08 3.948E-05 2.634E-04 1.387E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.634E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.49744778E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.59421206E-05 sigma(3 1)= 1.68679143E-06 sigma(3 3)= 9.25887188E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89891213 2 1.20000 2.62986627 3 1.90363 0.91330501 4 1.20000 2.59189730 5 1.90363 0.91330501 6 1.20000 2.59189730 7 1.90363 0.91302745 8 1.20000 2.62098649 9 1.41465 4.67828053 10 1.50737 2.82085654 11 1.41465 4.67828053 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810383278829983 Compensation charge over fine fft grid = 1.810376610404452 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04115 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04115 38.78794 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07399 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01296 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01353 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01302 0.00000 0.00000 -0.01296 0.00000 0.00000 19.65174 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01353 0.00011 0.00000 19.51904 0.01725 0.00355 -0.07399 0.00000 0.00011 -0.01302 0.00000 0.01725 19.60598 Atom # 11 0.64671 -1.86308 0.00266 0.00210 0.00076 -0.01886 -0.01491 -0.00542 -1.86308 5.43690 -0.00718 -0.00568 -0.00207 0.05135 0.04065 0.01485 0.00266 -0.00718 -0.36445 -0.00114 -0.00098 1.26635 0.00606 0.00523 0.00210 -0.00568 -0.00114 -0.36195 0.00026 0.00606 1.25291 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36177 0.00523 -0.00157 1.25224 -0.01886 0.05135 1.26635 0.00606 0.00523 -1.85902 -0.03084 -0.02688 -0.01491 0.04065 0.00606 1.25291 -0.00157 -0.03084 -1.78988 0.00878 -0.00542 0.01485 0.00523 -0.00157 1.25224 -0.02688 0.00878 -1.78776 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01661 -0.11334 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27236 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01661 -0.00004 0.00000 0.45495 0.10538 0.00000 -0.00042 -0.00016 -0.11334 0.00007 0.00000 0.10538 0.97584 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03326 -0.00894 0.00389 0.00681 -0.01358 -0.00975 -0.00321 0.03326 0.00241 -0.03758 -0.02736 -0.01015 -0.00186 -0.00117 -0.00046 -0.00894 -0.03758 1.88905 0.01718 -0.00376 0.05858 0.00963 0.00842 0.00389 -0.02736 0.01718 1.89940 0.08652 0.00950 0.03557 0.00085 0.00681 -0.01015 -0.00376 0.08652 1.74682 0.00851 0.00087 0.02901 -0.01358 -0.00186 0.05858 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47634028474060E+00 3.32932922042802E-15 -1.91818774096704E-01 6.98622281768539E+00 -2.08954688440424E-15 4.17251065083843E-01 8.73353872781269E+00 -3.20053667394205E+00 3.95750421588405E-01 1.20898190551147E+01 -2.96665346685293E+00 -3.28273958359613E-01 8.73353872781269E+00 3.20053667394205E+00 3.95750421588408E-01 1.20898190551147E+01 2.96665346685293E+00 -3.28273958359610E-01 1.37766431355651E+01 4.62182807111834E-15 -3.27306646808055E-01 1.71598237508437E+01 -4.11527069802890E-15 -4.39276968956452E-01 8.34952104252594E+00 -2.16977934028325E+00 3.92570769412155E+00 7.80902139911263E+00 8.47839525694868E-15 3.04434380057066E+00 8.34952104252594E+00 2.16977934028325E+00 3.92570769412156E+00 Reduced coordinates (xred) 1.69689389026683E-01 1.69689389026684E-01 -6.40032240385878E-03 3.41016064146830E-01 3.41016064146830E-01 1.39222104429868E-02 6.96891803341483E-01 1.55722572338946E-01 1.32048090785518E-02 8.40947439354204E-01 3.39324824503681E-01 -1.09533552186774E-02 1.55722572338946E-01 6.96891803341482E-01 1.32048090785519E-02 3.39324824503681E-01 8.40947439354204E-01 -1.09533552186773E-02 6.72474488983211E-01 6.72474488983212E-01 -1.09210794113478E-02 8.37616507471308E-01 8.37616507471308E-01 -1.46571379112962E-02 5.91003035101766E-01 2.24121497206432E-01 1.30987151930290E-01 3.81179045080334E-01 3.81179045080335E-01 1.01579117704182E-01 2.24121497206432E-01 5.91003035101767E-01 1.30987151930291E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38662E-03 5.72370E-04 (free atoms) 5.48784172993341E-04 -1.45430511780039E-20 -7.72824589531154E-04 -3.30448896521018E-04 1.13238978184066E-20 2.68064915048856E-04 3.65556202200018E-04 3.27139053455978E-04 -8.72455510015746E-04 2.39285901913359E-04 -2.02255733337908E-04 1.38661776761924E-03 3.65556202200018E-04 -3.27139053455978E-04 -8.72455510015746E-04 2.39285901913359E-04 2.02255733337908E-04 1.38661776761924E-03 5.30043467312334E-04 3.72867334557802E-21 -5.72663271386387E-04 -7.98724844801957E-04 -3.86675927661656E-20 -1.73639402506311E-04 -8.72410388293296E-04 8.61941769692645E-05 3.66582557080005E-04 5.85482669377135E-04 -1.97944058372420E-20 -5.10427280992007E-04 -8.72410388293296E-04 -8.61941769692644E-05 3.66582557080005E-04 Reduced forces (fred) -5.62133124277091E-03 -5.62133124277091E-03 2.31616871778644E-02 3.38486931213905E-03 3.38486931213905E-03 -8.03395206341593E-03 -1.80974433215253E-03 -5.67921982367263E-03 2.61476431693873E-02 -3.64722785888518E-03 -1.25490081965637E-03 -4.15571753330850E-02 -5.67921982367263E-03 -1.80974433215253E-03 2.61476431693873E-02 -1.25490081965637E-03 -3.64722785888519E-03 -4.15571753330850E-02 -5.42936558570467E-03 -5.42936558570467E-03 1.71628177076388E-02 8.18153501033469E-03 8.18153501033469E-03 5.20400305202806E-03 9.44607636569121E-03 8.42655194092180E-03 -1.09865429063272E-02 -5.99724296624447E-03 -5.99724296624446E-03 1.52975942659342E-02 8.42655194092180E-03 9.44607636569121E-03 -1.09865429063272E-02 Scale of Primitive Cell (acell) [bohr] 1.18282285488143E+01 1.18282285488143E+01 2.99701736870404E+01 Real space primitive translations (rprimd) [bohr] 1.02432459232732E+01 -5.91411427440717E+00 0.00000000000000E+00 1.02432459232732E+01 5.91411427440717E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99701736870404E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63116987607668E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279683249238E+01 1.18279683249238E+01 2.99701736870404E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.49744777675743E-06 0.00000000000000E+00 1.68679142900633E-06 0.00000000000000E+00 -4.59421206195535E-05 0.00000000000000E+00 1.68679142900633E-06 0.00000000000000E+00 9.25887188053561E-06 Total energy (etotal) [Ha]= -8.68409728290990E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.37233E-05 Relative =-5.03487E-07 --- Iteration: ( 77/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842715229636 -8.684E+01 3.436E-05 6.129E-01 4.363E-02 4.336E-02 ETOT 2 -86.841039404887 1.676E-03 2.123E-06 3.698E-02 3.881E-02 9.292E-03 ETOT 3 -86.840925633459 1.138E-04 4.107E-06 7.288E-03 7.506E-03 1.786E-03 ETOT 4 -86.840908898621 1.673E-05 9.193E-07 1.238E-03 1.241E-03 1.707E-03 ETOT 5 -86.840904346170 4.552E-06 7.122E-07 3.918E-04 5.308E-04 1.840E-03 ETOT 6 -86.840901420144 2.926E-06 2.363E-07 1.274E-04 4.736E-04 2.313E-03 ETOT 7 -86.840901567344 -1.472E-07 2.566E-07 6.174E-05 3.209E-04 2.513E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.209E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.52684870E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.03426144E-05 sigma(3 1)= 2.08183997E-06 sigma(3 3)= 1.33934369E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90500700 2 1.20000 2.63851918 3 1.90363 0.91623250 4 1.20000 2.58512787 5 1.90363 0.91623250 6 1.20000 2.58512787 7 1.90363 0.91366656 8 1.20000 2.62109502 9 1.41465 4.68128099 10 1.50737 2.82528733 11 1.41465 4.68128099 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810738454454584 Compensation charge over fine fft grid = 1.810816072897407 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04083 0.00000 -0.00003 0.00012 0.00000 -0.00065 0.00347 0.04083 38.78661 0.00000 -0.00006 0.00042 0.00000 0.01305 -0.07224 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07306 -0.00002 0.00000 -0.01406 0.00010 0.00012 0.00042 0.00000 -0.00002 0.07297 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66498 0.00000 0.00000 -0.00065 0.01305 0.00000 -0.01406 0.00010 0.00000 19.53208 0.01612 0.00347 -0.07224 0.00000 0.00010 -0.01355 0.00000 0.01612 19.62020 Atom # 11 0.64686 -1.86356 0.00265 0.00210 0.00076 -0.01886 -0.01491 -0.00545 -1.86356 5.43847 -0.00718 -0.00568 -0.00208 0.05134 0.04064 0.01492 0.00265 -0.00718 -0.36473 -0.00113 -0.00098 1.26787 0.00600 0.00526 0.00210 -0.00568 -0.00113 -0.36223 0.00026 0.00600 1.25442 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36206 0.00526 -0.00157 1.25377 -0.01886 0.05134 1.26787 0.00600 0.00526 -1.86701 -0.03055 -0.02700 -0.01491 0.04064 0.00600 1.25442 -0.00157 -0.03055 -1.79776 0.00880 -0.00545 0.01492 0.00526 -0.00157 1.25377 -0.02700 0.00880 -1.79579 Augmentation waves occupancies Rhoij: Atom # 1 1.16920 -0.00157 0.00000 0.01811 -0.11055 0.00000 -0.00006 0.00021 -0.00157 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27890 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01811 -0.00004 0.00000 0.45567 0.09938 0.00000 -0.00042 -0.00015 -0.11055 0.00006 0.00000 0.09938 0.98764 0.00000 -0.00015 -0.00149 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00149 0.00000 0.00000 0.00000 Atom # 11 2.00872 0.03332 -0.00828 0.00309 0.00724 -0.01354 -0.00979 -0.00321 0.03332 0.00241 -0.03758 -0.02731 -0.01021 -0.00186 -0.00117 -0.00046 -0.00828 -0.03758 1.88917 0.01638 -0.00382 0.05864 0.00951 0.00845 0.00309 -0.02731 0.01638 1.90182 0.08585 0.00937 0.03560 0.00083 0.00724 -0.01021 -0.00382 0.08585 1.74667 0.00855 0.00085 0.02906 -0.01354 -0.00186 0.05864 0.00937 0.00855 0.00224 0.00060 0.00044 -0.00979 -0.00117 0.00951 0.03560 0.00085 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00845 0.00083 0.02906 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48054680485536E+00 2.34228884774800E-15 -1.82183369494419E-01 6.98379448710013E+00 9.74202471711303E-16 3.90495837726490E-01 8.73260840583840E+00 -3.19776119863657E+00 3.91255138497203E-01 1.20984527082482E+01 -2.96857730227515E+00 -2.96385495451450E-01 8.73260840583840E+00 3.19776119863657E+00 3.91255138497204E-01 1.20984527082482E+01 2.96857730227515E+00 -2.96385495451449E-01 1.37793277833240E+01 3.95933773848539E-15 -2.95957599578195E-01 1.71605618917756E+01 -1.64761986668658E-15 -4.48368194619040E-01 8.34108920038067E+00 -2.17172784612767E+00 3.90389434242024E+00 7.79772157253372E+00 3.72944043707613E-15 3.02730923288907E+00 8.34108920038067E+00 2.17172784612767E+00 3.90389434242026E+00 Reduced coordinates (xred) 1.69906656712417E-01 1.69906656712417E-01 -6.07924969145954E-03 3.40921481307045E-01 3.40921481307045E-01 1.30303973826091E-02 6.96660685231978E-01 1.55922763176158E-01 1.30557343768084E-02 8.41590642094138E-01 3.39607466308920E-01 -9.89004340394255E-03 1.55922763176158E-01 6.96660685231978E-01 1.30557343768085E-02 3.39607466308921E-01 8.41590642094139E-01 -9.89004340394254E-03 6.72652788964977E-01 6.72652788964977E-01 -9.87576501035107E-03 8.37711388989428E-01 8.37711388989428E-01 -1.49615314304611E-02 5.90797692774700E-01 2.23560888698605E-01 1.30268468206018E-01 3.80654212296551E-01 3.80654212296551E-01 1.01017830392896E-01 2.23560888698605E-01 5.90797692774699E-01 1.30268468206018E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.51290E-03 1.23714E-03 (free atoms) -2.38021286983477E-04 1.73974268502457E-20 -1.23684035633237E-03 1.47723316117355E-03 -3.29582069601152E-20 2.51290415319910E-03 8.96281158028226E-04 -1.05210323368145E-03 -1.92232259944847E-03 -9.14723672214241E-04 7.27447922384019E-04 9.74481856779059E-04 8.96281158028226E-04 1.05210323368145E-03 -1.92232259944847E-03 -9.14723672214241E-04 -7.27447922384019E-04 9.74481856779059E-04 7.51545506466278E-04 6.68608286200354E-20 -1.50049413932068E-03 -9.30636404675026E-05 1.99247409183547E-20 8.30720651535345E-05 -1.60303359206288E-03 1.34001255599141E-03 1.95875578106676E-03 1.34525847230893E-03 -8.74893688731406E-20 -1.88047179949430E-03 -1.60303359206288E-03 -1.34001255599141E-03 1.95875578106676E-03 Reduced forces (fred) 2.43793929539830E-03 2.43793929539830E-03 3.70657161787363E-02 -1.51305995263376E-02 -1.51305995263376E-02 -7.53068830993219E-02 -1.54020049728518E-02 -2.95836172018089E-03 5.76082948056557E-02 1.36709891861634E-02 5.06717338058999E-03 -2.92033387654067E-02 -2.95836172018089E-03 -1.54020049728518E-02 5.76082948056557E-02 5.06717338058999E-03 1.36709891861634E-02 -2.92033387654067E-02 -7.69772462671100E-03 -7.69772462671100E-03 4.49669107344131E-02 9.53206786434585E-04 9.53206786434585E-04 -2.48950931589344E-03 2.43435443891776E-02 8.49468311107846E-03 -5.87001268779504E-02 -1.37788453027611E-02 -1.37788453027611E-02 5.63541071774688E-02 8.49468311107846E-03 2.43435443891776E-02 -5.87001268779504E-02 Scale of Primitive Cell (acell) [bohr] 1.18273975920870E+01 1.18273975920870E+01 2.99680682223598E+01 Real space primitive translations (rprimd) [bohr] 1.02425263147474E+01 -5.91369879604351E+00 0.00000000000000E+00 1.02425263147474E+01 5.91369879604351E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99680682223598E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63040463898615E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18271373864777E+01 1.18271373864777E+01 2.99680682223598E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.52684869504751E-06 0.00000000000000E+00 2.08183997082478E-06 0.00000000000000E+00 -4.03426144352459E-05 0.00000000000000E+00 2.08183997082478E-06 0.00000000000000E+00 1.33934369284013E-05 Total energy (etotal) [Ha]= -8.68409015673437E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.12618E-05 Relative = 8.20601E-07 --- Iteration: ( 78/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841985562182 -8.684E+01 1.422E-05 3.950E-01 3.239E-02 3.490E-02 ETOT 2 -86.841071194176 9.144E-04 2.290E-06 4.914E-02 2.749E-02 7.406E-03 ETOT 3 -86.840990827638 8.037E-05 4.040E-06 7.141E-03 4.883E-03 5.088E-03 ETOT 4 -86.840974416870 1.641E-05 1.327E-06 1.456E-03 2.545E-03 3.342E-03 ETOT 5 -86.840973568662 8.482E-07 1.978E-07 3.059E-04 7.691E-04 2.573E-03 ETOT 6 -86.840972558573 1.010E-06 2.640E-07 1.559E-04 1.718E-04 2.401E-03 ETOT 7 -86.840972260818 2.978E-07 6.193E-08 5.887E-05 1.676E-04 2.239E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.676E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.06818932E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.07011367E-05 sigma(3 1)= 1.86235464E-06 sigma(3 3)= -1.37634185E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90068465 2 1.20000 2.63033820 3 1.90363 0.91426046 4 1.20000 2.59084444 5 1.90363 0.91426046 6 1.20000 2.59084444 7 1.90363 0.91239830 8 1.20000 2.62069159 9 1.41465 4.68182639 10 1.50737 2.82180856 11 1.41465 4.68182639 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810639964246009 Compensation charge over fine fft grid = 1.810558603893278 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33765 0.04042 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04042 38.79346 0.00000 -0.00005 0.00044 0.00000 0.01245 -0.07357 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01404 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01462 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01411 0.00000 0.00000 -0.01404 0.00000 0.00000 19.68705 0.00000 0.00000 -0.00062 0.01245 0.00000 -0.01462 0.00010 0.00000 19.55428 0.01687 0.00353 -0.07357 0.00000 0.00010 -0.01411 0.00000 0.01687 19.64158 Atom # 11 0.64661 -1.86274 0.00266 0.00209 0.00076 -0.01886 -0.01488 -0.00543 -1.86274 5.43579 -0.00718 -0.00567 -0.00208 0.05135 0.04055 0.01486 0.00266 -0.00718 -0.36429 -0.00114 -0.00098 1.26546 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36179 0.00026 0.00605 1.25202 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36161 0.00524 -0.00157 1.25135 -0.01886 0.05135 1.26546 0.00605 0.00524 -1.85426 -0.03077 -0.02692 -0.01488 0.04055 0.00605 1.25202 -0.00157 -0.03077 -1.78509 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25135 -0.02692 0.00876 -1.78299 Augmentation waves occupancies Rhoij: Atom # 1 1.16797 -0.00156 0.00000 0.01711 -0.11255 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27419 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01711 -0.00004 0.00000 0.45497 0.10335 0.00000 -0.00042 -0.00015 -0.11255 0.00007 0.00000 0.10335 0.97939 0.00000 -0.00015 -0.00148 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00148 0.00000 0.00000 0.00000 Atom # 11 2.00852 0.03333 -0.00871 0.00346 0.00692 -0.01357 -0.00975 -0.00321 0.03333 0.00241 -0.03758 -0.02730 -0.01016 -0.00186 -0.00117 -0.00046 -0.00871 -0.03758 1.88926 0.01688 -0.00383 0.05862 0.00960 0.00842 0.00346 -0.02730 0.01688 1.90051 0.08617 0.00946 0.03561 0.00085 0.00692 -0.01016 -0.00383 0.08617 1.74703 0.00852 0.00086 0.02905 -0.01357 -0.00186 0.05862 0.00946 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03561 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02905 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47796695868931E+00 3.54719733516601E-15 -1.88431076729416E-01 6.98552579376876E+00 -9.31770534819632E-16 4.07880034386162E-01 8.73319499541375E+00 -3.19959731447446E+00 3.94244454274301E-01 1.20928094241853E+01 -2.96733603966221E+00 -3.17169045274857E-01 8.73319499541375E+00 3.19959731447446E+00 3.94244454274303E-01 1.20928094241853E+01 2.96733603966221E+00 -3.17169045274854E-01 1.37776255779296E+01 3.13814166437764E-15 -3.16422656817069E-01 1.71600542966743E+01 -2.85866233945956E-15 -4.42779355085942E-01 8.34637663182829E+00 -2.17044752579876E+00 3.91823379868514E+00 7.80503030911759E+00 6.02834182498005E-15 3.03841805835778E+00 8.34637663182829E+00 2.17044752579876E+00 3.91823379868515E+00 Reduced coordinates (xred) 1.69773280539234E-01 1.69773280539235E-01 -6.28745303354085E-03 3.40991057242963E-01 3.40991057242963E-01 1.36098917653835E-02 6.96814033660006E-01 1.55789330070031E-01 1.31549080597948E-02 8.41173357093739E-01 3.39422060439152E-01 -1.05831029067581E-02 1.55789330070032E-01 6.96814033660005E-01 1.31549080597949E-02 3.39422060439153E-01 8.41173357093740E-01 -1.05831029067581E-02 6.72540228297013E-01 6.72540228297013E-01 -1.05581978727554E-02 8.37649910646560E-01 8.37649910646559E-01 -1.47743909743830E-02 5.90921664318655E-01 2.23917440383763E-01 1.30741231283424E-01 3.80994303863775E-01 3.80994303863776E-01 1.01384077243372E-01 2.23917440383763E-01 5.90921664318655E-01 1.30741231283424E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.23873E-03 1.02409E-03 (free atoms) 2.67289384110131E-04 7.22209924803722E-21 -1.14024589195628E-03 4.81712314344718E-04 -4.46305047659196E-22 1.85255639810401E-03 5.61652988291368E-04 -2.38406241721940E-04 -2.23873492587537E-03 -2.69938208122014E-04 1.77602667528842E-04 1.31203774259657E-03 5.61652988291368E-04 2.38406241721940E-04 -2.23873492587537E-03 -2.69938208122014E-04 -1.77602667528842E-04 1.31203774259657E-03 6.43296611709980E-04 -1.10467731846126E-20 -1.09511443154529E-03 -4.54592253268110E-04 -8.47038745737489E-21 3.30066601079187E-04 -1.11402900915317E-03 5.47523756642853E-04 1.82087370374617E-03 7.06922401070917E-04 1.25731607293549E-20 -1.73561571661635E-03 -1.11402900915317E-03 -5.47523756642853E-04 1.82087370374617E-03 Reduced forces (fred) -2.73783849670213E-03 -2.73783849670213E-03 3.41724637959827E-02 -4.93416722455779E-03 -4.93416722455779E-03 -5.55199688863713E-02 -7.16292202876326E-03 -4.34307308025546E-03 6.70935003957999E-02 3.81530503192378E-03 1.71463563809349E-03 -3.93209592546053E-02 -4.34307308025546E-03 -7.16292202876326E-03 6.70935003957999E-02 1.71463563809349E-03 3.81530503192378E-03 -3.93209592546053E-02 -6.58927115343998E-03 -6.58927115343998E-03 3.28199018548837E-02 4.65637711517635E-03 4.65637711517635E-03 -9.89189178861257E-03 1.46490038035086E-02 8.17293892240063E-03 -5.45704581417675E-02 -7.24098852738424E-03 -7.24098852738424E-03 5.20153290252632E-02 8.17293892240063E-03 1.46490038035086E-02 -5.45704581417675E-02 Scale of Primitive Cell (acell) [bohr] 1.18279157799764E+01 1.18279157799764E+01 2.99693811984309E+01 Real space primitive translations (rprimd) [bohr] 1.02429750654596E+01 -5.91395788998822E+00 0.00000000000000E+00 1.02429750654596E+01 5.91395788998822E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99693811984309E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63088183123210E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276555629669E+01 1.18276555629669E+01 2.99693811984309E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.06818931956716E-05 0.00000000000000E+00 1.86235464496151E-06 0.00000000000000E+00 -7.07011366911715E-05 0.00000000000000E+00 1.86235464496151E-06 0.00000000000000E+00 -1.37634184611846E-05 Total energy (etotal) [Ha]= -8.68409722608180E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.06935E-05 Relative =-8.14057E-07 --- Iteration: ( 79/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842320094685 -8.684E+01 1.951E-05 5.489E-01 3.685E-02 3.870E-02 ETOT 2 -86.841062549825 1.258E-03 4.774E-06 6.234E-02 3.237E-02 6.329E-03 ETOT 3 -86.840961047730 1.015E-04 5.219E-06 9.973E-03 5.525E-03 4.253E-03 ETOT 4 -86.840941711168 1.934E-05 1.912E-06 1.824E-03 2.751E-03 2.414E-03 ETOT 5 -86.840941401115 3.101E-07 4.625E-07 3.916E-04 8.130E-04 1.601E-03 ETOT 6 -86.840940883428 5.177E-07 5.258E-07 1.909E-04 1.682E-04 1.480E-03 ETOT 7 -86.840940846034 3.739E-08 1.422E-07 6.291E-05 1.557E-04 1.529E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.557E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.94940083E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.08308273E-05 sigma(3 1)= 1.53517203E-06 sigma(3 3)= -1.31701961E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89737516 2 1.20000 2.62878930 3 1.90363 0.91290868 4 1.20000 2.59632003 5 1.90363 0.91290868 6 1.20000 2.59632003 7 1.90363 0.91020735 8 1.20000 2.61650317 9 1.41465 4.67771070 10 1.50737 2.83149696 11 1.41465 4.67771070 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810367996718344 Compensation charge over fine fft grid = 1.810289907895883 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00059 0.00359 0.04077 38.79360 0.00000 -0.00004 0.00047 0.00000 0.01172 -0.07494 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01350 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01407 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01356 0.00000 0.00000 -0.01350 0.00000 0.00000 19.67213 0.00000 0.00000 -0.00059 0.01172 0.00000 -0.01407 0.00011 0.00000 19.53950 0.01774 0.00359 -0.07494 0.00000 0.00011 -0.01356 0.00000 0.01774 19.62585 Atom # 11 0.64652 -1.86245 0.00266 0.00209 0.00076 -0.01887 -0.01488 -0.00541 -1.86245 5.43482 -0.00718 -0.00567 -0.00207 0.05136 0.04056 0.01481 0.00266 -0.00718 -0.36411 -0.00115 -0.00097 1.26451 0.00609 0.00522 0.00209 -0.00567 -0.00115 -0.36161 0.00026 0.00609 1.25107 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36143 0.00522 -0.00157 1.25039 -0.01887 0.05136 1.26451 0.00609 0.00522 -1.84929 -0.03097 -0.02683 -0.01488 0.04056 0.00609 1.25107 -0.00157 -0.03097 -1.78014 0.00877 -0.00541 0.01481 0.00522 -0.00157 1.25039 -0.02683 0.00877 -1.77797 Augmentation waves occupancies Rhoij: Atom # 1 1.16705 -0.00154 0.00000 0.01590 -0.11470 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26923 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01590 -0.00004 0.00000 0.45445 0.10792 0.00000 -0.00042 -0.00016 -0.11470 0.00007 0.00000 0.10792 0.97009 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00836 0.03328 -0.00922 0.00407 0.00660 -0.01360 -0.00972 -0.00322 0.03328 0.00241 -0.03758 -0.02734 -0.01012 -0.00186 -0.00117 -0.00046 -0.00922 -0.03758 1.88920 0.01751 -0.00377 0.05857 0.00968 0.00840 0.00407 -0.02734 0.01751 1.89866 0.08674 0.00956 0.03558 0.00086 0.00660 -0.01012 -0.00377 0.08674 1.74721 0.00849 0.00088 0.02902 -0.01360 -0.00186 0.05857 0.00956 0.00849 0.00224 0.00061 0.00044 -0.00972 -0.00117 0.00968 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00322 -0.00046 0.00840 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47432254512780E+00 5.36195645926785E-15 -1.96005703353789E-01 6.98712254470484E+00 -1.99636638879802E-15 4.28854356739206E-01 8.73395178740687E+00 -3.20178722728932E+00 3.97701362710170E-01 1.20861091403385E+01 -2.96578600483294E+00 -3.41952010538049E-01 8.73395178740687E+00 3.20178722728932E+00 3.97701362710173E-01 1.20861091403385E+01 2.96578600483294E+00 -3.41952010538044E-01 1.37754532075898E+01 8.08318967766549E-16 -3.40747216051217E-01 1.71595969089646E+01 -4.96107457024267E-15 -4.34953047215638E-01 8.35335534939868E+00 -2.16894825217393E+00 3.93483845787093E+00 7.81399483541395E+00 8.73354285357553E-15 3.05157945222751E+00 8.35335534939869E+00 2.16894825217393E+00 3.93483845787094E+00 Reduced coordinates (xred) 1.69585357807104E-01 1.69585357807105E-01 -6.53981196487721E-03 3.41048840858921E-01 3.41048840858921E-01 1.43089043094345E-02 6.96994922688110E-01 1.55631924531055E-01 1.32694716826956E-02 8.40665547508510E-01 3.39205990863366E-01 -1.14093713175991E-02 1.55631924531056E-01 6.96994922688109E-01 1.32694716826957E-02 3.39205990863366E-01 8.40665547508511E-01 -1.14093713175989E-02 6.72394439727590E-01 6.72394439727590E-01 -1.13691728475271E-02 8.37578072799630E-01 8.37578072799629E-01 -1.45123896584086E-02 5.91100624663579E-01 2.24371593253686E-01 1.31287524731845E-01 3.81409351853310E-01 3.81409351853311E-01 1.01817219968488E-01 2.24371593253686E-01 5.91100624663580E-01 1.31287524731845E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52896E-03 7.26280E-04 (free atoms) 9.95185951801405E-04 -8.47409028404161E-22 -7.28319985467390E-04 -8.92464077171546E-04 1.39759973584667E-21 1.52115831991946E-05 1.36141525075671E-04 9.06948809391883E-04 -1.34392821520581E-03 5.60548221002496E-04 -5.32432114445936E-04 1.52895652120265E-03 1.36141525075671E-04 -9.06948809391883E-04 -1.34392821520581E-03 5.60548221002496E-04 5.32432114445936E-04 1.52895652120265E-03 5.98618483157539E-04 5.57988555451947E-20 -3.45292267623061E-04 -1.11865348134621E-03 -8.68173388461399E-20 6.26790823728421E-05 -5.55914741131503E-04 -3.87103023960787E-04 6.41472441865485E-04 1.35763113665484E-04 3.94900353041619E-21 -6.57279908206232E-04 -5.55914741131503E-04 3.87103023960787E-04 6.41472441865485E-04 Reduced forces (fred) -1.01942674581344E-02 -1.01942674581344E-02 2.18285895351179E-02 9.14202766125805E-03 9.14202766125805E-03 -4.55908683628154E-04 3.96939744571020E-03 -6.75855080195986E-03 4.02790778225935E-02 -8.89098808821405E-03 -2.59305361823726E-03 -4.58245894446469E-02 -6.75855080195986E-03 3.96939744571020E-03 4.02790778225935E-02 -2.59305361823726E-03 -8.89098808821405E-03 -4.58245894446469E-02 -6.13199665011798E-03 -6.13199665011798E-03 1.03488072962284E-02 1.14590170421660E-02 1.14590170421660E-02 -1.87856435200881E-03 3.40511112031085E-03 7.98400373758260E-03 -1.92256685398871E-02 -1.39070039036407E-03 -1.39070039036407E-03 1.96994365281717E-02 7.98400373758260E-03 3.40511112031085E-03 -1.92256685398871E-02 Scale of Primitive Cell (acell) [bohr] 1.18286149522190E+01 1.18286149522190E+01 2.99711527497212E+01 Real space primitive translations (rprimd) [bohr] 1.02435805486217E+01 -5.91430747610951E+00 0.00000000000000E+00 1.02435805486217E+01 5.91430747610951E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99711527497212E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63152575580137E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18283547198275E+01 1.18283547198275E+01 2.99711527497212E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.94940083308034E-05 0.00000000000000E+00 1.53517202779715E-06 0.00000000000000E+00 -7.08308272998562E-05 0.00000000000000E+00 1.53517202779715E-06 0.00000000000000E+00 -1.31701960799824E-05 Total energy (etotal) [Ha]= -8.68409408460342E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.14148E-05 Relative = 3.61751E-07 --- Iteration: ( 80/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841314231024 -8.684E+01 1.816E-03 1.091E-01 1.980E-02 1.979E-02 ETOT 2 -86.841002714162 3.115E-04 6.143E-07 6.996E-03 1.684E-02 4.602E-03 ETOT 3 -86.840979630247 2.308E-05 5.187E-07 1.439E-03 3.043E-03 1.560E-03 ETOT 4 -86.840975433588 4.197E-06 2.247E-07 2.517E-04 6.091E-04 1.273E-03 ETOT 5 -86.840974156543 1.277E-06 1.152E-07 8.339E-05 2.326E-04 1.346E-03 ETOT 6 -86.840973266180 8.904E-07 5.240E-08 2.834E-05 2.359E-04 1.356E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.359E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.47733448E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.80141870E-05 sigma(3 1)= 1.68160574E-06 sigma(3 3)= 7.37368394E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89911937 2 1.20000 2.63125692 3 1.90363 0.91329622 4 1.20000 2.59251395 5 1.90363 0.91329622 6 1.20000 2.59251395 7 1.90363 0.91326776 8 1.20000 2.61973167 9 1.41465 4.67952583 10 1.50737 2.82139241 11 1.41465 4.67952583 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810402648356034 Compensation charge over fine fft grid = 1.810388032321732 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04112 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04112 38.78840 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07403 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01301 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01359 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01308 0.00000 0.00000 -0.01301 0.00000 0.00000 19.65376 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01359 0.00011 0.00000 19.52106 0.01727 0.00355 -0.07403 0.00000 0.00011 -0.01308 0.00000 0.01727 19.60798 Atom # 11 0.64670 -1.86303 0.00266 0.00210 0.00076 -0.01886 -0.01491 -0.00542 -1.86303 5.43675 -0.00718 -0.00568 -0.00207 0.05135 0.04065 0.01485 0.00266 -0.00718 -0.36443 -0.00114 -0.00098 1.26623 0.00606 0.00523 0.00210 -0.00568 -0.00114 -0.36193 0.00026 0.00606 1.25279 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36175 0.00523 -0.00157 1.25212 -0.01886 0.05135 1.26623 0.00606 0.00523 -1.85835 -0.03085 -0.02688 -0.01491 0.04065 0.00606 1.25279 -0.00157 -0.03085 -1.78921 0.00878 -0.00542 0.01485 0.00523 -0.00157 1.25212 -0.02688 0.00878 -1.78709 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01657 -0.11340 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27225 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01657 -0.00004 0.00000 0.45493 0.10547 0.00000 -0.00042 -0.00016 -0.11340 0.00007 0.00000 0.10547 0.97559 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03326 -0.00895 0.00388 0.00680 -0.01358 -0.00975 -0.00321 0.03326 0.00241 -0.03759 -0.02736 -0.01015 -0.00186 -0.00117 -0.00046 -0.00895 -0.03759 1.88907 0.01719 -0.00376 0.05858 0.00963 0.00842 0.00388 -0.02736 0.01719 1.89939 0.08653 0.00950 0.03557 0.00085 0.00680 -0.01015 -0.00376 0.08653 1.74686 0.00851 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47618168749759E+00 4.62087424898799E-15 -1.92009428335267E-01 6.98616886897257E+00 -4.30530601449517E-16 4.17685505472409E-01 8.73355324837230E+00 -3.20056292359499E+00 3.95844692986786E-01 1.20896724173194E+01 -2.96659938274370E+00 -3.28751668747193E-01 8.73355324837230E+00 3.20056292359499E+00 3.95844692986788E-01 1.20896724173194E+01 2.96659938274370E+00 -3.28751668747189E-01 1.37766121124080E+01 -1.49210344515102E-15 -3.27774646006082E-01 1.71598022382291E+01 -2.12132387724416E-15 -4.38859141566066E-01 8.34980140395533E+00 -2.16974878665664E+00 3.92590641256755E+00 7.80925177987636E+00 8.13925805811699E-15 3.04454515904731E+00 8.34980140395533E+00 2.16974878665664E+00 3.92590641256756E+00 Reduced coordinates (xred) 1.69681234468214E-01 1.69681234468215E-01 -6.40666827586291E-03 3.41012600737802E-01 3.41012600737802E-01 1.39366722790578E-02 6.96893035119337E-01 1.55720682861838E-01 1.32079224375324E-02 8.40933662270001E-01 3.39321413271703E-01 -1.09692680461607E-02 1.55720682861838E-01 6.96893035119337E-01 1.32079224375324E-02 3.39321413271703E-01 8.40933662270002E-01 -1.09692680461606E-02 6.72471337856321E-01 6.72471337856320E-01 -1.09366682897084E-02 8.37613418621167E-01 8.37613418621167E-01 -1.46431608292400E-02 5.91012698642858E-01 2.24137219949281E-01 1.30993463630783E-01 3.81189362756356E-01 3.81189362756357E-01 1.01585589072439E-01 2.24137219949281E-01 5.91012698642858E-01 1.30993463630783E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35606E-03 5.72100E-04 (free atoms) 5.77581997294008E-04 1.89075398976895E-20 -7.44375226102992E-04 -3.44835322947141E-04 2.42289345342474E-20 2.52713816586342E-04 3.55627552304836E-04 3.45602700442033E-04 -8.96066950059515E-04 2.42704105034657E-04 -2.13921839770539E-04 1.35606128988011E-03 3.55627552304836E-04 -3.45602700442033E-04 -8.96066950059515E-04 2.42704105034657E-04 2.13921839770539E-04 1.35606128988011E-03 5.34745186178010E-04 -7.11026399253579E-21 -5.35153110178931E-04 -8.05269757698735E-04 1.86707406340196E-21 -1.93811663774528E-04 -8.61907797256274E-04 6.77696486565553E-05 4.27558855170660E-04 5.64930177007418E-04 7.19591378977896E-21 -5.54480206512397E-04 -8.61907797256274E-04 -6.77696486565554E-05 4.27558855170660E-04 Reduced forces (fred) -5.91632883952710E-03 -5.91632883952710E-03 2.23091091151773E-02 3.53224161348176E-03 3.53224161348176E-03 -7.57389541112639E-03 -1.59885050300651E-03 -5.68672818084754E-03 2.68553474946196E-02 -3.75124517121149E-03 -1.22092259999841E-03 -4.06414913096768E-02 -5.68672818084754E-03 -1.59885050300651E-03 2.68553474946196E-02 -1.22092259999841E-03 -3.75124517121149E-03 -4.06414913096768E-02 -5.47753978068123E-03 -5.47753978068123E-03 1.60386706994685E-02 8.24859623982855E-03 8.24859623982855E-03 5.80858336403283E-03 9.22955344177706E-03 8.42795659770169E-03 -1.28140443403779E-02 -5.78673281751680E-03 -5.78673281751680E-03 1.66179085433179E-02 8.42795659770168E-03 9.22955344177706E-03 -1.28140443403779E-02 Scale of Primitive Cell (acell) [bohr] 1.18282573388823E+01 1.18282573388823E+01 2.99702466348479E+01 Real space primitive translations (rprimd) [bohr] 1.02432708554721E+01 -5.91412866944117E+00 0.00000000000000E+00 1.02432708554721E+01 5.91412866944117E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99702466348479E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63119639109076E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279971143584E+01 1.18279971143584E+01 2.99702466348479E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.47733448051605E-06 0.00000000000000E+00 1.68160574376330E-06 0.00000000000000E+00 -4.80141870280916E-05 0.00000000000000E+00 1.68160574376330E-06 0.00000000000000E+00 7.37368393865741E-06 Total energy (etotal) [Ha]= -8.68409732661800E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.24201E-05 Relative =-3.73328E-07 --- Iteration: ( 81/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.848372552676 -8.685E+01 2.886E-04 2.700E+00 9.439E-02 9.413E-02 ETOT 2 -86.841162325858 7.210E-03 8.376E-06 1.558E-01 8.317E-02 1.680E-02 ETOT 3 -86.840682848643 4.795E-04 1.600E-05 2.700E-02 1.503E-02 3.506E-03 ETOT 4 -86.840614835604 6.801E-05 3.325E-06 4.829E-03 2.924E-03 2.789E-03 ETOT 5 -86.840591674489 2.316E-05 2.788E-06 1.549E-03 9.011E-04 3.171E-03 ETOT 6 -86.840578140946 1.353E-05 7.471E-07 4.901E-04 1.003E-03 4.174E-03 ETOT 7 -86.840577919851 2.211E-07 9.204E-07 2.681E-04 6.258E-04 4.555E-03 ETOT 8 -86.840582921128 -5.001E-06 1.412E-07 1.374E-04 2.016E-04 4.729E-03 ETOT 9 -86.840591961727 -9.041E-06 1.470E-07 7.505E-05 3.793E-04 5.037E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.793E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42058420E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.30956034E-05 sigma(3 1)= 2.63384621E-06 sigma(3 3)= 1.91638528E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.91146969 2 1.20000 2.63872567 3 1.90363 0.91776985 4 1.20000 2.59450990 5 1.90363 0.91776985 6 1.20000 2.59450990 7 1.90363 0.91204390 8 1.20000 2.61786460 9 1.41465 4.68502809 10 1.50737 2.80479987 11 1.41465 4.68502809 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.811041237630539 Compensation charge over fine fft grid = 1.810989839025705 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04052 0.00000 -0.00003 0.00012 0.00000 -0.00069 0.00339 0.04052 38.78494 0.00000 -0.00006 0.00039 0.00000 0.01390 -0.07042 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01395 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07307 -0.00001 0.00000 -0.01457 0.00008 0.00012 0.00039 0.00000 -0.00001 0.07298 0.00000 0.00008 -0.01405 0.00000 0.00000 -0.01395 0.00000 0.00000 19.67718 0.00000 0.00000 -0.00069 0.01390 0.00000 -0.01457 0.00008 0.00000 19.54414 0.01488 0.00339 -0.07042 0.00000 0.00008 -0.01405 0.00000 0.01488 19.63352 Atom # 11 0.64702 -1.86409 0.00265 0.00210 0.00077 -0.01884 -0.01492 -0.00546 -1.86409 5.44025 -0.00718 -0.00568 -0.00209 0.05130 0.04065 0.01495 0.00265 -0.00718 -0.36505 -0.00112 -0.00098 1.26959 0.00594 0.00527 0.00210 -0.00568 -0.00112 -0.36255 0.00027 0.00594 1.25609 -0.00158 0.00077 -0.00209 -0.00098 0.00027 -0.36238 0.00527 -0.00158 1.25549 -0.01884 0.05130 1.26959 0.00594 0.00527 -1.87604 -0.03025 -0.02707 -0.01492 0.04065 0.00594 1.25609 -0.00158 -0.03025 -1.80656 0.00882 -0.00546 0.01495 0.00527 -0.00158 1.25549 -0.02707 0.00882 -1.80488 Augmentation waves occupancies Rhoij: Atom # 1 1.17053 -0.00160 0.00000 0.01959 -0.10757 0.00000 -0.00006 0.00020 -0.00160 0.00000 0.00000 -0.00005 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.28512 0.00000 0.00000 -0.00181 0.00000 0.00000 0.01959 -0.00005 0.00000 0.45638 0.09267 0.00000 -0.00042 -0.00014 -0.10757 0.00006 0.00000 0.09267 1.00003 0.00000 -0.00013 -0.00152 0.00000 0.00000 -0.00181 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00013 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00014 -0.00152 0.00000 0.00000 0.00000 Atom # 11 2.00900 0.03338 -0.00756 0.00231 0.00769 -0.01349 -0.00983 -0.00319 0.03338 0.00242 -0.03758 -0.02728 -0.01025 -0.00186 -0.00117 -0.00046 -0.00756 -0.03758 1.88912 0.01554 -0.00391 0.05870 0.00941 0.00848 0.00231 -0.02728 0.01554 1.90438 0.08500 0.00925 0.03565 0.00080 0.00769 -0.01025 -0.00391 0.08500 1.74628 0.00858 0.00082 0.02910 -0.01349 -0.00186 0.05870 0.00925 0.00858 0.00224 0.00060 0.00044 -0.00983 -0.00117 0.00941 0.03565 0.00082 0.00060 0.00106 0.00011 -0.00319 -0.00046 0.00848 0.00080 0.02910 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48628347511043E+00 4.26127558494814E-16 -1.71576918921492E-01 6.98242726753432E+00 5.82543667548123E-16 3.61528400782477E-01 8.73149376220681E+00 -3.19515493298112E+00 3.86839670691027E-01 1.21075913390377E+01 -2.97077388095474E+00 -2.62402828396879E-01 8.73149376220681E+00 3.19515493298112E+00 3.86839670691027E-01 1.21075913390377E+01 2.97077388095474E+00 -2.62402828396879E-01 1.37824175566405E+01 5.66234307701573E-17 -2.62628323949010E-01 1.71613083296311E+01 -1.26893862681686E-16 -4.60949689468840E-01 8.33038233037497E+00 -2.17378762763410E+00 3.88172149300982E+00 7.78517491136991E+00 -1.34419300115618E-17 3.00918705265374E+00 8.33038233037497E+00 2.17378762763410E+00 3.88172149300982E+00 Reduced coordinates (xred) 1.70202060344023E-01 1.70202060344023E-01 -5.72584141909973E-03 3.40885506190509E-01 3.40885506190510E-01 1.20648762338971E-02 6.96448773497524E-01 1.56102798294273E-01 1.29095604637072E-02 8.42298496810850E-01 3.39898537033276E-01 -8.75687122002262E-03 1.56102798294273E-01 6.96448773497524E-01 1.29095604637072E-02 3.39898537033276E-01 8.42298496810850E-01 -8.75687122002262E-03 6.72864350076279E-01 6.72864350076279E-01 -8.76439642667822E-03 8.37823446301865E-01 8.37823446301865E-01 -1.53827498516249E-02 5.90502475513253E-01 2.22884184639705E-01 1.29540277572272E-01 3.80076037853400E-01 3.80076037853400E-01 1.00422177832599E-01 2.22884184639705E-01 5.90502475513253E-01 1.29540277572272E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.03703E-03 2.27263E-03 (free atoms) -1.39667145689016E-03 1.40645911324035E-20 -1.68172005560502E-03 3.47008354002775E-03 3.82849283268706E-20 5.03703225306588E-03 1.69502179332534E-03 -2.61301135282371E-03 -3.04167113232977E-03 -2.27593376521650E-03 1.64655438532156E-03 4.88208332021725E-04 1.69502179332534E-03 2.61301135282371E-03 -3.04167113232977E-03 -2.27593376521650E-03 -1.64655438532156E-03 4.88208332021725E-04 9.61251936819635E-04 4.73196174252671E-20 -2.45363297422429E-03 7.22407938876061E-04 9.54327689868825E-21 5.57264912799365E-04 -2.40858904930405E-03 2.70652101700149E-03 3.47728911909844E-03 2.22193008355715E-03 7.60395183344204E-20 -3.30659677361672E-03 -2.40858904930405E-03 -2.70652101700149E-03 3.47728911909844E-03 Reduced forces (fred) 1.43041529887261E-02 1.43041529887261E-02 5.03933526113192E-02 -3.55392140330113E-02 -3.55392140330113E-02 -1.50936501944741E-01 -3.28109057435577E-02 -1.90857095418542E-03 9.11447808381048E-02 3.30455553164624E-02 1.35728596432764E-02 -1.46293400862748E-02 -1.90857095418542E-03 -3.28109057435577E-02 9.11447808381048E-02 1.35728596432764E-02 3.30455553164624E-02 -1.46293400862748E-02 -9.84475962270535E-03 -9.84475962270535E-03 7.35240037345938E-02 -7.39861448945334E-03 -7.39861448945334E-03 -1.66986456247687E-02 4.06719155562392E-02 8.66370461162527E-03 -1.04198232117289E-01 -2.27561232734163E-02 -2.27561232734163E-02 9.90833739545138E-02 8.66370461162527E-03 4.06719155562392E-02 -1.04198232117289E-01 Scale of Primitive Cell (acell) [bohr] 1.18263300907507E+01 1.18263300907507E+01 2.99653634047848E+01 Real space primitive translations (rprimd) [bohr] 1.02416018585901E+01 -5.91316504537536E+00 0.00000000000000E+00 1.02416018585901E+01 5.91316504537536E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99653634047848E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62942172317625E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18260699086267E+01 1.18260699086267E+01 2.99653634047848E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.42058420034889E-05 0.00000000000000E+00 2.63384620955818E-06 0.00000000000000E+00 -3.30956033879851E-05 0.00000000000000E+00 2.63384620955818E-06 0.00000000000000E+00 1.91638527849829E-05 Total energy (etotal) [Ha]= -8.68405919617273E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.81304E-04 Relative = 4.39085E-06 --- Iteration: ( 82/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.847818929506 -8.685E+01 9.530E-05 2.659E+00 8.694E-02 9.197E-02 ETOT 2 -86.841571560005 6.247E-03 1.704E-05 2.959E-01 7.468E-02 1.729E-02 ETOT 3 -86.841069137006 5.024E-04 2.386E-05 4.736E-02 1.221E-02 1.068E-02 ETOT 4 -86.840959824005 1.093E-04 9.026E-06 8.895E-03 6.463E-03 5.826E-03 ETOT 5 -86.840956613838 3.210E-06 1.354E-06 2.174E-03 2.000E-03 3.826E-03 ETOT 6 -86.840951229390 5.384E-06 1.716E-06 1.084E-03 4.281E-04 3.398E-03 ETOT 7 -86.840950277926 9.515E-07 4.472E-07 3.884E-04 4.069E-04 2.991E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 4.069E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.01019505E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.02525081E-05 sigma(3 1)= 1.90283306E-06 sigma(3 3)= -3.18093361E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90031629 2 1.20000 2.63158242 3 1.90363 0.91411147 4 1.20000 2.59079617 5 1.90363 0.91411147 6 1.20000 2.59079617 7 1.90363 0.91209156 8 1.20000 2.62072590 9 1.41465 4.68144540 10 1.50737 2.82340120 11 1.41465 4.68144540 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810722432553162 Compensation charge over fine fft grid = 1.810529011015827 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33760 0.03997 0.00000 -0.00003 0.00011 0.00000 -0.00063 0.00354 0.03997 38.79787 0.00000 -0.00005 0.00045 0.00000 0.01244 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01469 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01527 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01476 0.00000 0.00000 -0.01469 0.00000 0.00000 19.70944 0.00000 0.00000 -0.00063 0.01244 0.00000 -0.01527 0.00010 0.00000 19.57666 0.01689 0.00354 -0.07378 0.00000 0.00010 -0.01476 0.00000 0.01689 19.66389 Atom # 11 0.64649 -1.86234 0.00266 0.00209 0.00076 -0.01886 -0.01485 -0.00542 -1.86234 5.43448 -0.00718 -0.00566 -0.00207 0.05135 0.04048 0.01484 0.00266 -0.00718 -0.36408 -0.00114 -0.00098 1.26433 0.00605 0.00524 0.00209 -0.00566 -0.00114 -0.36158 0.00026 0.00605 1.25089 -0.00156 0.00076 -0.00207 -0.00098 0.00026 -0.36140 0.00524 -0.00156 1.25021 -0.01886 0.05135 1.26433 0.00605 0.00524 -1.84826 -0.03080 -0.02692 -0.01485 0.04048 0.00605 1.25089 -0.00156 -0.03080 -1.77909 0.00874 -0.00542 0.01484 0.00524 -0.00156 1.25021 -0.02692 0.00874 -1.77696 Augmentation waves occupancies Rhoij: Atom # 1 1.16760 -0.00156 0.00000 0.01709 -0.11276 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27376 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01709 -0.00004 0.00000 0.45476 0.10349 0.00000 -0.00042 -0.00015 -0.11276 0.00007 0.00000 0.10349 0.97868 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03337 -0.00871 0.00336 0.00689 -0.01356 -0.00973 -0.00321 0.03337 0.00241 -0.03758 -0.02726 -0.01015 -0.00186 -0.00117 -0.00046 -0.00871 -0.03758 1.88935 0.01688 -0.00387 0.05864 0.00960 0.00842 0.00336 -0.02726 0.01688 1.90067 0.08612 0.00947 0.03564 0.00085 0.00689 -0.01015 -0.00387 0.08612 1.74720 0.00851 0.00086 0.02907 -0.01356 -0.00186 0.05864 0.00947 0.00851 0.00224 0.00060 0.00044 -0.00973 -0.00117 0.00960 0.03564 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02907 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47794613434524E+00 4.01122444643770E-15 -1.88587705974101E-01 6.98565922114034E+00 -5.80903199172797E-17 4.08352685292795E-01 8.73322876699189E+00 -3.19969148149108E+00 3.94399317660669E-01 1.20926046640576E+01 -2.96731823936385E+00 -3.17785481136885E-01 8.73322876699189E+00 3.19969148149107E+00 3.94399317660671E-01 1.20926046640576E+01 2.96731823936386E+00 -3.17785481136882E-01 1.37776209976943E+01 -1.14255190668277E-15 -3.17003097087627E-01 1.71600316473703E+01 -1.61000192106151E-16 -4.42741953141004E-01 8.34643012716236E+00 -2.17041905081889E+00 3.91868172853224E+00 7.80523187217225E+00 7.15494357297871E-15 3.03867742689464E+00 8.34643012716236E+00 2.17041905081889E+00 3.91868172853225E+00 Reduced coordinates (xred) 1.69772182016199E-01 1.69772182016199E-01 -6.29267630293626E-03 3.40997405647816E-01 3.40997405647816E-01 1.36256563104663E-02 6.96823307019786E-01 1.55782941925457E-01 1.31600690899669E-02 8.41161450700588E-01 3.39413406283401E-01 -1.06036666400826E-02 1.55782941925457E-01 6.96823307019786E-01 1.31600690899670E-02 3.39413406283401E-01 8.41161450700589E-01 -1.06036666400825E-02 6.72539679862269E-01 6.72539679862269E-01 -1.05775605397876E-02 8.37648400437216E-01 8.37648400437216E-01 -1.47731358333015E-02 5.90921582766749E-01 2.23922350979716E-01 1.30756114374023E-01 3.81003958915692E-01 3.81003958915693E-01 1.01392682718741E-01 2.23922350979716E-01 5.90921582766750E-01 1.30756114374023E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99139E-03 1.28647E-03 (free atoms) 2.60933280562354E-04 -1.82614313933784E-21 -1.37129858317107E-03 6.08859078583005E-04 -1.01578390533834E-21 2.51510596385259E-03 5.58698316362219E-04 -2.82139841470375E-04 -2.99138558068966E-03 -3.16625458348759E-04 1.99031369591694E-04 1.44151190904462E-03 5.58698316362219E-04 2.82139841470375E-04 -2.99138558068966E-03 -3.16625458348759E-04 -1.99031369591694E-04 1.44151190904462E-03 6.69462002226967E-04 5.04062342673399E-20 -1.32105339757027E-03 -4.13319919688267E-04 1.35960596923061E-20 7.30254599093614E-04 -1.10986347073184E-03 5.83961267412230E-04 2.39149430522561E-03 6.09646783752693E-04 2.22816035223710E-20 -2.23624984936600E-03 -1.10986347073184E-03 -5.83961267412231E-04 2.39149430522561E-03 Reduced forces (fred) -2.67273437755329E-03 -2.67273437755329E-03 4.10969898269032E-02 -6.23653137272134E-03 -6.23653137272134E-03 -7.53762057939347E-02 -7.39129963535811E-03 -4.05417174034566E-03 8.96500180826129E-02 4.42025194861180E-03 2.06612453439931E-03 -4.32012407716285E-02 -4.05417174034566E-03 -7.39129963535811E-03 8.96500180826129E-02 2.06612453439931E-03 4.42025194861180E-03 -4.32012407716285E-02 -6.85728590834199E-03 -6.85728590834199E-03 3.95911719788955E-02 4.23362767638379E-03 4.23362767638379E-03 -2.18852890233429E-02 1.48218333609856E-02 7.91478533497051E-03 -7.16716390865643E-02 -6.24459982103068E-03 -6.24459982103068E-03 6.70190565626388E-02 7.91478533497051E-03 1.48218333609856E-02 -7.16716390865643E-02 Scale of Primitive Cell (acell) [bohr] 1.18279214931892E+01 1.18279214931892E+01 2.99693956744768E+01 Real space primitive translations (rprimd) [bohr] 1.02429800131019E+01 -5.91396074659461E+00 0.00000000000000E+00 1.02429800131019E+01 5.91396074659461E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99693956744768E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63088709268583E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276612760540E+01 1.18276612760540E+01 2.99693956744768E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.01019505313765E-05 0.00000000000000E+00 1.90283306365222E-06 0.00000000000000E+00 -9.02525081324860E-05 0.00000000000000E+00 1.90283306365222E-06 0.00000000000000E+00 -3.18093361044596E-05 Total energy (etotal) [Ha]= -8.68409502779257E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.58316E-04 Relative =-4.12613E-06 --- Iteration: ( 83/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.843060891016 -8.684E+01 3.026E-05 8.594E-01 4.598E-02 4.850E-02 ETOT 2 -86.841088148963 1.973E-03 8.203E-06 9.184E-02 4.111E-02 7.389E-03 ETOT 3 -86.840937705504 1.504E-04 7.687E-06 1.556E-02 6.763E-03 4.743E-03 ETOT 4 -86.840909192509 2.851E-05 2.947E-06 2.691E-03 3.297E-03 2.436E-03 ETOT 5 -86.840909321871 -1.294E-07 8.804E-07 6.086E-04 9.876E-04 1.521E-03 ETOT 6 -86.840909018112 3.038E-07 8.672E-07 2.912E-04 2.034E-04 1.494E-03 ETOT 7 -86.840909245407 -2.273E-07 2.866E-07 9.052E-05 1.944E-04 1.610E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.944E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.20254618E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.39561609E-05 sigma(3 1)= 1.44937123E-06 sigma(3 3)= -1.59257283E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89580991 2 1.20000 2.62418003 3 1.90363 0.91272946 4 1.20000 2.59368685 5 1.90363 0.91272946 6 1.20000 2.59368685 7 1.90363 0.91177678 8 1.20000 2.60940072 9 1.41465 4.67793651 10 1.50737 2.83029837 11 1.41465 4.67793651 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810398133555481 Compensation charge over fine fft grid = 1.810313315462591 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00058 0.00361 0.04080 38.79427 0.00000 -0.00004 0.00047 0.00000 0.01153 -0.07533 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07303 -0.00002 0.00000 -0.01402 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01351 0.00000 0.00000 -0.01346 0.00000 0.00000 19.67152 0.00000 0.00000 -0.00058 0.01153 0.00000 -0.01402 0.00011 0.00000 19.53890 0.01799 0.00361 -0.07533 0.00000 0.00011 -0.01351 0.00000 0.01799 19.62494 Atom # 11 0.64647 -1.86230 0.00266 0.00209 0.00076 -0.01888 -0.01487 -0.00541 -1.86230 5.43432 -0.00719 -0.00567 -0.00207 0.05138 0.04055 0.01481 0.00266 -0.00719 -0.36403 -0.00115 -0.00097 1.26407 0.00610 0.00523 0.00209 -0.00567 -0.00115 -0.36153 0.00026 0.00610 1.25062 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36135 0.00523 -0.00157 1.24994 -0.01888 0.05138 1.26407 0.00610 0.00523 -1.84693 -0.03101 -0.02684 -0.01487 0.04055 0.00610 1.25062 -0.00157 -0.03101 -1.77777 0.00877 -0.00541 0.01481 0.00523 -0.00157 1.24994 -0.02684 0.00877 -1.77557 Augmentation waves occupancies Rhoij: Atom # 1 1.16676 -0.00153 0.00000 0.01556 -0.11536 0.00000 -0.00005 0.00022 -0.00153 0.00000 0.00000 -0.00003 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26804 0.00000 0.00000 -0.00176 0.00000 0.00000 0.01556 -0.00003 0.00000 0.45436 0.10921 0.00000 -0.00041 -0.00016 -0.11536 0.00007 0.00000 0.10921 0.96726 0.00000 -0.00016 -0.00145 0.00000 0.00000 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00145 0.00000 0.00000 0.00000 Atom # 11 2.00834 0.03329 -0.00939 0.00416 0.00650 -0.01361 -0.00971 -0.00322 0.03329 0.00240 -0.03759 -0.02733 -0.01012 -0.00186 -0.00117 -0.00046 -0.00939 -0.03759 1.88937 0.01770 -0.00373 0.05857 0.00970 0.00840 0.00416 -0.02733 0.01770 1.89822 0.08698 0.00958 0.03558 0.00087 0.00650 -0.01012 -0.00373 0.08698 1.74744 0.00849 0.00088 0.02902 -0.01361 -0.00186 0.05857 0.00958 0.00849 0.00224 0.00061 0.00044 -0.00971 -0.00117 0.00970 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00322 -0.00046 0.00840 0.00087 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47269634444031E+00 5.78310055167082E-15 -1.98428825791686E-01 6.98693589116731E+00 1.44173306372915E-15 4.35114347364528E-01 8.73415109698010E+00 -3.20222967590261E+00 3.98616111777406E-01 1.20842726881182E+01 -2.96523839133416E+00 -3.48983690255999E-01 8.73415109698010E+00 3.20222967590261E+00 3.98616111777409E-01 1.20842726881182E+01 2.96523839133417E+00 -3.48983690255994E-01 1.37747333999284E+01 -2.12132919832526E-15 -3.47746384811845E-01 1.71594595432970E+01 -2.76385655880212E-16 -4.31138581067885E-01 8.35626102714876E+00 -2.16847172124393E+00 3.93889175988066E+00 7.81687705148422E+00 1.12847162756349E-14 3.05532267499185E+00 8.35626102714877E+00 2.16847172124393E+00 3.93889175988067E+00 Reduced coordinates (xred) 1.69501648622131E-01 1.69501648622132E-01 -6.62049122917993E-03 3.41031013053020E-01 3.41031013053020E-01 1.45174004277049E-02 6.97024239591677E-01 1.55600270825472E-01 1.32996527157935E-02 8.40508128557726E-01 3.39153978274447E-01 -1.16436886185691E-02 1.55600270825473E-01 6.97024239591676E-01 1.32996527157936E-02 3.39153978274447E-01 8.40508128557728E-01 -1.16436886185689E-02 6.72342119504983E-01 6.72342119504983E-01 -1.16024064620671E-02 8.37549959330627E-01 8.37549959330627E-01 -1.43847507192204E-02 5.91187056329113E-01 2.24547969099295E-01 1.31419405648025E-01 3.81540283366359E-01 3.81540283366361E-01 1.01939508493255E-01 2.24547969099295E-01 5.91187056329114E-01 1.31419405648026E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61043E-03 8.05137E-04 (free atoms) 1.26752452950461E-03 1.63475949811133E-20 -6.03645323494671E-04 -1.23781962181668E-03 -4.50985706511495E-20 -5.34721883767230E-04 1.07602969941560E-05 1.23172203706469E-03 -1.17609179066444E-03 7.45998430431084E-04 -7.37176645021307E-04 1.61043330247575E-03 1.07602969941560E-05 -1.23172203706469E-03 -1.17609179066444E-03 7.45998430431084E-04 7.37176645021307E-04 1.61043330247575E-03 6.62532473132749E-04 5.04390971146661E-20 -1.32547747221210E-04 -1.35520231526826E-03 1.06050629412908E-19 -4.61353450505264E-05 -3.88251319341964E-04 -7.04371521775258E-04 5.03892622505973E-04 -7.40498817189727E-05 5.07562717016214E-21 -5.59417969100939E-04 -3.88251319341964E-04 7.04371521775258E-04 5.03892622505973E-04 Reduced forces (fred) -1.29843214974027E-02 -1.29843214974027E-02 1.80924086429954E-02 1.26800291050327E-02 1.26800291050327E-02 1.60266409014174E-02 7.17474227127951E-03 -7.39519584409401E-03 3.52497276963681E-02 -1.20018911250645E-02 -3.28188955421082E-03 -4.82677762365489E-02 -7.39519584409401E-03 7.17474227127951E-03 3.52497276963681E-02 -3.28188955421082E-03 -1.20018911250645E-02 -4.82677762365489E-02 -6.78687822868967E-03 -6.78687822868967E-03 3.97271032193419E-03 1.38824789152955E-02 1.38824789152955E-02 1.38276481743851E-03 -1.88790919942783E-04 8.14316156095450E-03 -1.51026287850454E-02 7.58555316842324E-04 7.58555316842324E-04 1.67668299666669E-02 8.14316156095450E-03 -1.88790919942783E-04 -1.51026287850454E-02 Scale of Primitive Cell (acell) [bohr] 1.18289173019061E+01 1.18289173019061E+01 2.99719188384553E+01 Real space primitive translations (rprimd) [bohr] 1.02438423834507E+01 -5.91445865095305E+00 0.00000000000000E+00 1.02438423834507E+01 5.91445865095305E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99719188384553E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63180423779090E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18286570628628E+01 1.18286570628628E+01 2.99719188384553E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.20254617764857E-05 0.00000000000000E+00 1.44937123151177E-06 0.00000000000000E+00 -7.39561609068050E-05 0.00000000000000E+00 1.44937123151177E-06 0.00000000000000E+00 -1.59257282606841E-05 Total energy (etotal) [Ha]= -8.68409092454070E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.10325E-05 Relative = 4.72502E-07 --- Iteration: ( 84/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841424408881 -8.684E+01 7.525E-06 1.484E-01 2.337E-02 2.390E-02 ETOT 2 -86.841004546432 4.199E-04 4.990E-07 9.696E-03 1.985E-02 4.982E-03 ETOT 3 -86.840973321981 3.122E-05 7.527E-07 2.104E-03 3.395E-03 1.587E-03 ETOT 4 -86.840967463439 5.859E-06 3.262E-07 3.636E-04 7.783E-04 1.268E-03 ETOT 5 -86.840965764623 1.699E-06 1.562E-07 1.167E-04 2.806E-04 1.354E-03 ETOT 6 -86.840964480145 1.284E-06 8.077E-08 3.987E-05 2.902E-04 1.378E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.902E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.96865559E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.58458680E-05 sigma(3 1)= 1.61796669E-06 sigma(3 3)= 9.49231854E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89994717 2 1.20000 2.62986072 3 1.90363 0.91349840 4 1.20000 2.59185255 5 1.90363 0.91349840 6 1.20000 2.59185255 7 1.90363 0.91207522 8 1.20000 2.61519516 9 1.41465 4.67869025 10 1.50737 2.82479804 11 1.41465 4.67869025 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810388026033103 Compensation charge over fine fft grid = 1.810368990841474 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04123 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00356 0.04123 38.78794 0.00000 -0.00005 0.00046 0.00000 0.01198 -0.07429 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01283 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01341 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01290 0.00000 0.00000 -0.01283 0.00000 0.00000 19.64837 0.00000 0.00000 -0.00060 0.01198 0.00000 -0.01341 0.00011 0.00000 19.51569 0.01745 0.00356 -0.07429 0.00000 0.00011 -0.01290 0.00000 0.01745 19.60239 Atom # 11 0.64669 -1.86301 0.00266 0.00210 0.00076 -0.01887 -0.01491 -0.00543 -1.86301 5.43667 -0.00718 -0.00568 -0.00208 0.05136 0.04065 0.01485 0.00266 -0.00718 -0.36441 -0.00114 -0.00098 1.26614 0.00607 0.00523 0.00210 -0.00568 -0.00114 -0.36191 0.00026 0.00607 1.25271 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36173 0.00523 -0.00157 1.25203 -0.01887 0.05136 1.26614 0.00607 0.00523 -1.85791 -0.03087 -0.02688 -0.01491 0.04065 0.00607 1.25271 -0.00157 -0.03087 -1.78878 0.00879 -0.00543 0.01485 0.00523 -0.00157 1.25203 -0.02688 0.00879 -1.78664 Augmentation waves occupancies Rhoij: Atom # 1 1.16777 -0.00154 0.00000 0.01633 -0.11385 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27141 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01633 -0.00004 0.00000 0.45489 0.10639 0.00000 -0.00042 -0.00016 -0.11385 0.00007 0.00000 0.10639 0.97366 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03325 -0.00906 0.00399 0.00675 -0.01359 -0.00974 -0.00322 0.03325 0.00241 -0.03759 -0.02737 -0.01015 -0.00186 -0.00117 -0.00046 -0.00906 -0.03759 1.88910 0.01731 -0.00374 0.05857 0.00964 0.00842 0.00399 -0.02737 0.01731 1.89902 0.08670 0.00952 0.03557 0.00086 0.00675 -0.01015 -0.00374 0.08670 1.74695 0.00851 0.00087 0.02901 -0.01359 -0.00186 0.05857 0.00952 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00964 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47510587623397E+00 5.31552299774766E-15 -1.93690900183092E-01 6.98616855347001E+00 1.41011580943946E-15 4.22071620816032E-01 8.73370519440488E+00 -3.20091794403204E+00 3.96542368875594E-01 1.20883114479388E+01 -2.96623394425470E+00 -3.33770210876570E-01 8.73370519440488E+00 3.20091794403204E+00 3.96542368875596E-01 1.20883114479388E+01 2.96623394425470E+00 -3.33770210876567E-01 1.37761530525148E+01 -1.26085967166978E-15 -3.32741953174268E-01 1.71596797564180E+01 -2.17460844066857E-16 -4.36350764738565E-01 8.35175255205223E+00 -2.16943231401901E+00 3.92890144700260E+00 7.81124419049818E+00 8.89727374059795E-15 3.04712851301547E+00 8.35175255205224E+00 2.16943231401902E+00 3.92890144700262E+00 Reduced coordinates (xred) 1.69625852623963E-01 1.69625852623963E-01 -6.46266368211264E-03 3.41006818112060E-01 3.41006818112060E-01 1.40827830967781E-02 6.96918680062389E-01 1.55695451955221E-01 1.32309776211930E-02 8.40822114253685E-01 3.39280138264028E-01 -1.11365305131221E-02 1.55695451955222E-01 6.96918680062388E-01 1.32309776211930E-02 3.39280138264029E-01 8.40822114253687E-01 -1.11365305131219E-02 6.72437557483412E-01 6.72437557483412E-01 -1.11022218093975E-02 8.37593274306498E-01 8.37593274306498E-01 -1.45592190302813E-02 5.91071187080404E-01 2.24255423389082E-01 1.31091180164591E-01 3.81280169024128E-01 3.81280169024129E-01 1.01670066880684E-01 2.24255423389082E-01 5.91071187080405E-01 1.31091180164591E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37775E-03 5.59229E-04 (free atoms) 7.53549131248730E-04 4.81897476117788E-20 -6.27408163076752E-04 -6.46480513113050E-04 -3.41157294877291E-20 -2.23769281891846E-04 2.72300576721684E-04 5.76474022017230E-04 -6.13537228456828E-04 4.03079726812472E-04 -3.57292640673096E-04 1.37774921715165E-03 2.72300576721684E-04 -5.76474022017230E-04 -6.13537228456828E-04 4.03079726812472E-04 3.57292640673096E-04 1.37774921715165E-03 5.32704890910326E-04 -3.67781861734278E-21 -3.43411398428349E-04 -9.53581034412987E-04 9.90134510906840E-21 -3.28000508813702E-04 -7.51401935494859E-04 -1.34329230116949E-04 1.54830445944222E-04 4.65850789288388E-04 -4.00807224494885E-21 -3.15495517067440E-04 -7.51401935494859E-04 1.34329230116949E-04 1.54830445944222E-04 Reduced forces (fred) -7.71893839743485E-03 -7.71893839743485E-03 1.88038954007322E-02 6.62218699342454E-03 6.62218699342455E-03 6.70653398890583E-03 6.20103466565646E-04 -6.19869493496157E-03 1.83881730383957E-02 -6.24203503334522E-03 -2.01581426007624E-03 -4.12921821748611E-02 -6.19869493496157E-03 6.20103466565646E-04 1.83881730383957E-02 -2.01581426007624E-03 -6.24203503334522E-03 -4.12921821748611E-02 -5.45673276822053E-03 -5.45673276822053E-03 1.02922983720820E-02 9.76795401435672E-03 9.76795401435672E-03 9.83042239819450E-03 6.90248993094427E-03 8.49139750460152E-03 -4.64038513000299E-03 -4.77191651585429E-03 -4.77191651585429E-03 9.45563837302241E-03 8.49139750460152E-03 6.90248993094427E-03 -4.64038513000299E-03 Scale of Primitive Cell (acell) [bohr] 1.18284573824619E+01 1.18284573824619E+01 2.99707535020258E+01 Real space primitive translations (rprimd) [bohr] 1.02434440932120E+01 -5.91422869123095E+00 0.00000000000000E+00 1.02434440932120E+01 5.91422869123095E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99707535020258E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63138063035488E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281971535369E+01 1.18281971535369E+01 2.99707535020258E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.96865559143835E-06 0.00000000000000E+00 1.61796669199021E-06 0.00000000000000E+00 -4.58458679509134E-05 0.00000000000000E+00 1.61796669199021E-06 0.00000000000000E+00 9.49231853800880E-06 Total energy (etotal) [Ha]= -8.68409644801447E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.52347E-05 Relative =-6.36045E-07 --- Iteration: ( 85/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.867288533808 -8.687E+01 5.310E-04 9.494E+00 1.812E-01 1.815E-01 ETOT 2 -86.841488057172 2.580E-02 2.677E-05 5.163E-01 1.590E-01 2.822E-02 ETOT 3 -86.839949753448 1.538E-03 4.858E-05 7.312E-02 2.681E-02 7.006E-03 ETOT 4 -86.839754801696 1.950E-04 9.485E-06 1.535E-02 5.966E-03 5.090E-03 ETOT 5 -86.839678540085 7.626E-05 7.118E-06 4.965E-03 1.526E-03 5.658E-03 ETOT 6 -86.839631666216 4.687E-05 1.740E-06 1.420E-03 1.722E-03 6.799E-03 ETOT 7 -86.839628981718 2.684E-06 1.939E-06 8.896E-04 1.110E-03 7.471E-03 ETOT 8 -86.839633857561 -4.876E-06 2.586E-07 5.527E-04 2.973E-04 7.740E-03 ETOT 9 -86.839659020873 -2.516E-05 2.239E-07 2.650E-04 7.018E-04 8.333E-03 ETOT 10 -86.839670998659 -1.198E-05 1.411E-07 1.880E-04 3.731E-04 8.528E-03 ETOT 11 -86.839689132956 -1.813E-05 1.690E-08 1.196E-04 2.479E-04 8.706E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.479E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.05975807E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.44319929E-05 sigma(3 1)= 3.61554336E-06 sigma(3 3)= 2.53475006E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.91745929 2 1.20000 2.62381204 3 1.90363 0.92073853 4 1.20000 2.60078561 5 1.90363 0.92073853 6 1.20000 2.60078561 7 1.90363 0.91211680 8 1.20000 2.60474212 9 1.41465 4.68027321 10 1.50737 2.80582730 11 1.41465 4.68027321 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.811157944577800 Compensation charge over fine fft grid = 1.811082146722511 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04005 0.00000 -0.00003 0.00012 0.00000 -0.00075 0.00327 0.04005 38.78238 0.00000 -0.00007 0.00034 0.00000 0.01513 -0.06775 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01471 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.07309 -0.00001 0.00000 -0.01536 0.00006 0.00012 0.00034 0.00000 -0.00001 0.07300 0.00000 0.00006 -0.01483 0.00000 0.00000 -0.01471 0.00000 0.00000 19.69647 0.00000 0.00000 -0.00075 0.01513 0.00000 -0.01536 0.00006 0.00000 19.56327 0.01291 0.00327 -0.06775 0.00000 0.00006 -0.01483 0.00000 0.01291 19.65451 Atom # 11 0.64726 -1.86488 0.00265 0.00210 0.00077 -0.01881 -0.01494 -0.00545 -1.86488 5.44284 -0.00716 -0.00569 -0.00209 0.05123 0.04069 0.01495 0.00265 -0.00716 -0.36551 -0.00110 -0.00098 1.27207 0.00587 0.00528 0.00210 -0.00569 -0.00110 -0.36299 0.00027 0.00587 1.25849 -0.00158 0.00077 -0.00209 -0.00098 0.00027 -0.36285 0.00528 -0.00158 1.25801 -0.01881 0.05123 1.27207 0.00587 0.00528 -1.88914 -0.02985 -0.02711 -0.01494 0.04069 0.00587 1.25849 -0.00158 -0.02985 -1.81915 0.00882 -0.00545 0.01495 0.00528 -0.00158 1.25801 -0.02711 0.00882 -1.81810 Augmentation waves occupancies Rhoij: Atom # 1 1.17271 -0.00163 0.00000 0.02178 -0.10287 0.00000 -0.00007 0.00019 -0.00163 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 1.29414 0.00000 0.00000 -0.00184 0.00000 0.00000 0.02178 -0.00005 0.00000 0.45759 0.08174 0.00000 -0.00042 -0.00012 -0.10287 0.00005 0.00000 0.08174 1.01898 0.00000 -0.00012 -0.00156 0.00000 0.00000 -0.00184 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00042 -0.00012 0.00000 0.00000 0.00000 0.00019 -0.00000 0.00000 -0.00012 -0.00156 0.00000 0.00000 0.00000 Atom # 11 2.00937 0.03345 -0.00642 0.00112 0.00838 -0.01342 -0.00990 -0.00315 0.03345 0.00243 -0.03756 -0.02726 -0.01027 -0.00186 -0.00117 -0.00046 -0.00642 -0.03756 1.88886 0.01424 -0.00406 0.05878 0.00925 0.00849 0.00112 -0.02726 0.01424 1.90830 0.08359 0.00908 0.03572 0.00076 0.00838 -0.01027 -0.00406 0.08359 1.74555 0.00860 0.00078 0.02914 -0.01342 -0.00186 0.05878 0.00908 0.00860 0.00225 0.00059 0.00044 -0.00990 -0.00117 0.00925 0.03572 0.00078 0.00059 0.00106 0.00011 -0.00315 -0.00046 0.00849 0.00076 0.02914 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.49587292005221E+00 2.68040230542848E-15 -1.54861490927464E-01 6.98095377575314E+00 4.45012578887149E-16 3.16564263000264E-01 8.73003281598261E+00 -3.19130458948335E+00 3.80222575693693E-01 1.21214045779499E+01 -2.97442995829766E+00 -2.10194696519957E-01 8.73003281598258E+00 3.19130458948335E+00 3.80222575693692E-01 1.21214045779499E+01 2.97442995829766E+00 -2.10194696519958E-01 1.37874581937025E+01 1.22762231329974E-15 -2.11225199883794E-01 1.71623475377265E+01 1.02956939345229E-15 -4.82248936766097E-01 8.31259324822611E+00 -2.17705716686727E+00 3.84839776036559E+00 7.76557993639889E+00 -1.13594391616121E-14 2.98121021989357E+00 8.31259324822612E+00 2.17705716686728E+00 3.84839776036563E+00 Reduced coordinates (xred) 1.70696051968193E-01 1.70696051968193E-01 -5.16879860561821E-03 3.40865150348689E-01 3.40865150348689E-01 1.05659380610685E-02 6.96157220184098E-01 1.56380712012098E-01 1.26906560649777E-02 8.43409640416287E-01 3.40315256388209E-01 -7.01565022894931E-03 1.56380712012096E-01 6.96157220184097E-01 1.26906560649777E-02 3.40315256388209E-01 8.43409640416287E-01 -7.01565022894935E-03 6.73212308960698E-01 6.73212308960698E-01 -7.05004525070833E-03 8.38000989793474E-01 8.38000989793474E-01 -1.60959811053672E-02 5.89999747096885E-01 2.21772809594599E-01 1.28447639619839E-01 3.79176779791785E-01 3.79176779791784E-01 9.95035959899044E-02 2.21772809594598E-01 5.89999747096885E-01 1.28447639619840E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.70584E-03 3.91619E-03 (free atoms) -3.28410560980398E-03 1.00144771944498E-19 -2.41290432978757E-03 6.59434395328093E-03 -2.05444590628075E-19 8.70583833872702E-03 2.82944789803565E-03 -4.94364924890150E-03 -4.92720259925952E-03 -4.04690057651897E-03 3.17727759070718E-03 -1.33393234560876E-04 2.82944789803565E-03 4.94364924890150E-03 -4.92720259925952E-03 -4.04690057651897E-03 -3.17727759070718E-03 -1.33393234560876E-04 1.25397837626536E-03 2.57307407741374E-20 -3.92415228848264E-03 1.81826274855961E-03 -9.88012088494130E-20 1.39842331693637E-03 -3.69345139864331E-03 5.03593959162007E-03 5.72982898354952E-03 3.43932868595133E-03 -7.35592699623101E-20 -5.10567133685144E-03 -3.69345139864331E-03 -5.03593959162007E-03 5.72982898354952E-03 Reduced forces (fred) 3.36294124425462E-02 3.36294124425462E-02 7.22926139103355E-02 -6.75264254385934E-02 -6.75264254385934E-02 -2.60834133379336E-01 -5.82018841683453E-02 2.54496566875548E-04 1.47623074304661E-01 6.02253963863351E-02 2.26555488521205E-02 3.99657188447634E-03 2.54496566875548E-04 -5.82018841683453E-02 1.47623074304661E-01 2.26555488521205E-02 6.02253963863351E-02 3.99657188447634E-03 -1.28408038656160E-02 -1.28408038656160E-02 1.17570855509887E-01 -1.86191052192985E-02 -1.86191052192985E-02 -4.18979218058729E-02 6.75949704492278E-02 8.04729881926163E-03 -1.71670426119407E-01 -3.52189048245136E-02 -3.52189048245136E-02 1.52970145625526E-01 8.04729881926163E-03 6.75949704492278E-02 -1.71670426119407E-01 Scale of Primitive Cell (acell) [bohr] 1.18245404946984E+01 1.18245404946984E+01 2.99608289553279E+01 Real space primitive translations (rprimd) [bohr] 1.02400520684088E+01 -5.91227024734918E+00 0.00000000000000E+00 1.02400520684088E+01 5.91227024734918E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99608289553279E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62777432726016E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18242803519459E+01 1.18242803519459E+01 2.99608289553279E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.05975807423054E-05 0.00000000000000E+00 3.61554336315360E-06 0.00000000000000E+00 -2.44319929356697E-05 0.00000000000000E+00 3.61554336315360E-06 0.00000000000000E+00 2.53475005711770E-05 Total energy (etotal) [Ha]= -8.68396891329563E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.27535E-03 Relative = 1.46861E-05 --- Iteration: ( 86/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.865422788344 -8.687E+01 3.238E-04 9.283E+00 1.700E-01 1.787E-01 ETOT 2 -86.842902012285 2.252E-02 6.960E-05 8.772E-01 1.468E-01 3.189E-02 ETOT 3 -86.841306859922 1.595E-03 6.864E-05 1.531E-01 2.104E-02 1.868E-02 ETOT 4 -86.840929880077 3.770E-04 2.799E-05 2.535E-02 1.169E-02 9.622E-03 ETOT 5 -86.840925382370 4.498E-06 4.558E-06 8.638E-03 3.842E-03 5.780E-03 ETOT 6 -86.840904589714 2.079E-05 5.683E-06 3.985E-03 8.883E-04 5.003E-03 ETOT 7 -86.840899836809 4.753E-06 1.507E-06 1.282E-03 8.392E-04 4.308E-03 ETOT 8 -86.840905692605 -5.856E-06 1.027E-06 5.026E-04 6.594E-04 3.965E-03 ETOT 9 -86.840916152190 -1.046E-05 6.751E-07 2.526E-04 5.165E-04 3.477E-03 ETOT 10 -86.840927571239 -1.142E-05 2.822E-07 1.610E-04 5.246E-04 2.953E-03 ETOT 11 -86.840938478374 -1.091E-05 1.704E-07 9.033E-05 3.217E-04 2.631E-03 ETOT 12 -86.840950235096 -1.176E-05 1.306E-07 4.955E-05 2.188E-04 2.412E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.188E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.37935324E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.37342643E-05 sigma(3 1)= 1.88348631E-06 sigma(3 3)= -2.62601742E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90079728 2 1.20000 2.63074303 3 1.90363 0.91416645 4 1.20000 2.58955572 5 1.90363 0.91416645 6 1.20000 2.58955572 7 1.90363 0.91133736 8 1.20000 2.62049752 9 1.41465 4.68182014 10 1.50737 2.82365605 11 1.41465 4.68182014 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810598152723408 Compensation charge over fine fft grid = 1.810563105385691 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33762 0.04016 0.00000 -0.00003 0.00011 0.00000 -0.00063 0.00353 0.04016 38.79569 0.00000 -0.00005 0.00044 0.00000 0.01248 -0.07354 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01442 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01500 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01449 0.00000 0.00000 -0.01442 0.00000 0.00000 19.69977 0.00000 0.00000 -0.00063 0.01248 0.00000 -0.01500 0.00010 0.00000 19.56700 0.01684 0.00353 -0.07354 0.00000 0.00010 -0.01449 0.00000 0.01684 19.65432 Atom # 11 0.64654 -1.86251 0.00265 0.00209 0.00076 -0.01886 -0.01487 -0.00542 -1.86251 5.43503 -0.00718 -0.00567 -0.00208 0.05135 0.04054 0.01485 0.00265 -0.00718 -0.36415 -0.00114 -0.00098 1.26475 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36166 0.00026 0.00605 1.25131 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36148 0.00524 -0.00157 1.25064 -0.01886 0.05135 1.26475 0.00605 0.00524 -1.85051 -0.03077 -0.02692 -0.01487 0.04054 0.00605 1.25131 -0.00157 -0.03077 -1.78137 0.00876 -0.00542 0.01485 0.00524 -0.00157 1.25064 -0.02692 0.00876 -1.77924 Augmentation waves occupancies Rhoij: Atom # 1 1.16804 -0.00156 0.00000 0.01717 -0.11250 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27429 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01717 -0.00004 0.00000 0.45503 0.10320 0.00000 -0.00042 -0.00015 -0.11250 0.00007 0.00000 0.10320 0.97961 0.00000 -0.00015 -0.00148 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00148 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03331 -0.00870 0.00338 0.00692 -0.01356 -0.00975 -0.00321 0.03331 0.00241 -0.03758 -0.02730 -0.01016 -0.00186 -0.00117 -0.00046 -0.00870 -0.03758 1.88925 0.01684 -0.00383 0.05860 0.00960 0.00843 0.00338 -0.02730 0.01684 1.90054 0.08611 0.00946 0.03560 0.00085 0.00692 -0.01016 -0.00383 0.08611 1.74704 0.00852 0.00086 0.02904 -0.01356 -0.00186 0.05860 0.00946 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03560 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47808184641789E+00 4.74366291995096E-15 -1.88221082374703E-01 6.98559553537786E+00 2.54349971062938E-15 4.07254077174042E-01 8.73323185266523E+00 -3.19957709369102E+00 3.94292749881815E-01 1.20928840370110E+01 -2.96740157007050E+00 -3.16574336100259E-01 8.73323185266523E+00 3.19957709369102E+00 3.94292749881817E-01 1.20928840370111E+01 2.96740157007051E+00 -3.16574336100256E-01 1.37778008266920E+01 -1.81382501575616E-15 -3.15798579468226E-01 1.71599791353494E+01 -5.43739674773720E-16 -4.42981378134020E-01 8.34613253442882E+00 -2.17046779670924E+00 3.91781475569661E+00 7.80479195871123E+00 7.11097564658350E-15 3.03794269548385E+00 8.34613253442882E+00 2.17046779670925E+00 3.91781475569663E+00 Reduced coordinates (xred) 1.69779234197825E-01 1.69779234197826E-01 -6.28045885224514E-03 3.40995155600977E-01 3.40995155600978E-01 1.35890328640699E-02 6.96815541389055E-01 1.55793155870114E-01 1.31565463343874E-02 8.41184251539917E-01 3.39420853058971E-01 -1.05632805128408E-02 1.55793155870114E-01 6.96815541389054E-01 1.31565463343875E-02 3.39420853058972E-01 8.41184251539918E-01 -1.05632805128407E-02 6.72550151657611E-01 6.72550151657611E-01 -1.05373954868630E-02 8.37647946511332E-01 8.37647946511332E-01 -1.47811620387084E-02 5.90912665409934E-01 2.23904266899042E-01 1.30727514970334E-01 3.80983444420109E-01 3.80983444420110E-01 1.01368421930982E-01 2.23904266899042E-01 5.90912665409934E-01 1.30727514970335E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.41226E-03 1.07998E-03 (free atoms) 2.58586082103677E-04 2.35825725591657E-21 -1.20434068277721E-03 4.80157213385679E-04 6.37560735620703E-21 1.83485137311795E-03 5.34464901930602E-04 -2.53205350257175E-04 -2.41225982805044E-03 -2.01710186905236E-04 1.96282909425653E-04 1.38872068754240E-03 5.34464901930602E-04 2.53205350257175E-04 -2.41225982805044E-03 -2.01710186905236E-04 -1.96282909425653E-04 1.38872068754240E-03 5.53807407563287E-04 -1.54481850750527E-21 -1.10438472323162E-03 -4.14495262326657E-04 9.32910118099667E-21 2.22516793817656E-04 -1.10233510254430E-03 5.07658262054472E-04 2.06556633525212E-03 6.61105334311874E-04 6.34145760218782E-20 -1.83269715041494E-03 -1.10233510254429E-03 -5.07658262054472E-04 2.06556633525212E-03 Reduced forces (fred) -2.64868540063377E-03 -2.64868540063377E-03 3.60932715575678E-02 -4.91822835458613E-03 -4.91822835458613E-03 -5.49892483288083E-02 -6.97194225341760E-03 -3.97705679075496E-03 7.22937872035189E-02 3.22691470834048E-03 9.05301711573409E-04 -4.16190149597000E-02 -3.97705679075496E-03 -6.97194225341760E-03 7.22937872035189E-02 9.05301711573409E-04 3.22691470834048E-03 -4.16190149597000E-02 -5.67262392176077E-03 -5.67262392176077E-03 3.30976593995889E-02 4.24565599596464E-03 4.24565599596464E-03 -6.66867704482063E-03 1.42934314633126E-02 8.28890451519201E-03 -6.19036189049977E-02 -6.77167167322989E-03 -6.77167167322989E-03 5.49246877388297E-02 8.28890451519200E-03 1.42934314633126E-02 -6.19036189049977E-02 Scale of Primitive Cell (acell) [bohr] 1.18278917077416E+01 1.18278917077416E+01 2.99693202045926E+01 Real space primitive translations (rprimd) [bohr] 1.02429542189042E+01 -5.91394585387079E+00 0.00000000000000E+00 1.02429542189042E+01 5.91394585387079E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99693202045926E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63085966250924E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276314912616E+01 1.18276314912616E+01 2.99693202045926E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.37935324129730E-05 0.00000000000000E+00 1.88348631375576E-06 0.00000000000000E+00 -8.37342643384989E-05 0.00000000000000E+00 1.88348631375576E-06 0.00000000000000E+00 -2.62601742325635E-05 Total energy (etotal) [Ha]= -8.68409502350959E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.26110E-03 Relative =-1.45221E-05 --- Iteration: ( 87/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841537448112 -8.684E+01 7.987E-06 2.270E-01 2.391E-02 2.574E-02 ETOT 2 -86.841014467229 5.230E-04 1.861E-06 2.373E-02 2.101E-02 4.737E-03 ETOT 3 -86.840975595088 3.887E-05 1.983E-06 4.114E-03 3.414E-03 3.346E-03 ETOT 4 -86.840968113222 7.482E-06 7.090E-07 6.442E-04 1.668E-03 2.142E-03 ETOT 5 -86.840968213631 -1.004E-07 2.237E-07 1.641E-04 5.047E-04 1.637E-03 ETOT 6 -86.840968121901 9.173E-08 2.093E-07 7.669E-05 1.091E-04 1.586E-03 ETOT 7 -86.840968192961 -7.106E-08 7.607E-08 2.205E-05 1.030E-04 1.508E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.030E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57722102E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.66840809E-05 sigma(3 1)= 1.65405261E-06 sigma(3 3)= -9.62959567E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89991265 2 1.20000 2.62815681 3 1.90363 0.91337807 4 1.20000 2.59246025 5 1.90363 0.91337807 6 1.20000 2.59246025 7 1.90363 0.91307443 8 1.20000 2.61379138 9 1.41465 4.67996688 10 1.50737 2.82482135 11 1.41465 4.67996688 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810492223460668 Compensation charge over fine fft grid = 1.810445284093676 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04073 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00357 0.04073 38.79261 0.00000 -0.00005 0.00046 0.00000 0.01203 -0.07437 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01357 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01414 0.00011 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01363 0.00000 0.00000 -0.01357 0.00000 0.00000 19.67312 0.00000 0.00000 -0.00061 0.01203 0.00000 -0.01414 0.00011 0.00000 19.54041 0.01740 0.00357 -0.07437 0.00000 0.00011 -0.01363 0.00000 0.01740 19.62711 Atom # 11 0.64658 -1.86264 0.00266 0.00209 0.00076 -0.01887 -0.01488 -0.00542 -1.86264 5.43546 -0.00718 -0.00567 -0.00207 0.05136 0.04057 0.01485 0.00266 -0.00718 -0.36422 -0.00114 -0.00098 1.26511 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36172 0.00026 0.00607 1.25167 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36154 0.00524 -0.00157 1.25100 -0.01887 0.05136 1.26511 0.00607 0.00524 -1.85245 -0.03088 -0.02689 -0.01488 0.04057 0.00607 1.25167 -0.00157 -0.03088 -1.78330 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25100 -0.02689 0.00877 -1.78115 Augmentation waves occupancies Rhoij: Atom # 1 1.16748 -0.00155 0.00000 0.01638 -0.11387 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27137 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01638 -0.00004 0.00000 0.45472 0.10616 0.00000 -0.00042 -0.00016 -0.11387 0.00007 0.00000 0.10616 0.97362 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03329 -0.00903 0.00382 0.00674 -0.01359 -0.00973 -0.00322 0.03329 0.00241 -0.03758 -0.02733 -0.01015 -0.00186 -0.00117 -0.00046 -0.00903 -0.03758 1.88928 0.01727 -0.00378 0.05859 0.00964 0.00842 0.00382 -0.02733 0.01727 1.89935 0.08658 0.00951 0.03559 0.00086 0.00674 -0.01015 -0.00378 0.08658 1.74719 0.00851 0.00087 0.02903 -0.01359 -0.00186 0.05859 0.00951 0.00851 0.00224 0.00060 0.00044 -0.00973 -0.00117 0.00964 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47524982958667E+00 5.12168254157541E-15 -1.93376193114876E-01 6.98619646784552E+00 2.50153842073759E-15 4.20804161890982E-01 8.73366281980975E+00 -3.20095438343762E+00 3.96459888423707E-01 1.20886950873008E+01 -2.96626931072234E+00 -3.32414088951817E-01 8.73366281980974E+00 3.20095438343762E+00 3.96459888423708E-01 1.20886950873008E+01 2.96626931072235E+00 -3.32414088951814E-01 1.37761535455400E+01 -1.97380021989526E-15 -3.31463557523036E-01 1.71598152769356E+01 -1.24593556256542E-15 -4.36958813253461E-01 8.35141279086261E+00 -2.16949610396427E+00 3.92805868023273E+00 7.81077824810284E+00 1.06228721589865E-14 3.04653404615014E+00 8.35141279086261E+00 2.16949610396427E+00 3.92805868023275E+00 Reduced coordinates (xred) 1.69633123778270E-01 1.69633123778271E-01 -6.45217251130648E-03 3.41008672262938E-01 3.41008672262939E-01 1.40405134792546E-02 6.96920697031753E-01 1.55690527368577E-01 1.32282446598970E-02 8.40845042466869E-01 3.39296363542932E-01 -1.10912983266341E-02 1.55690527368577E-01 6.96920697031752E-01 1.32282446598971E-02 3.39296363542933E-01 8.40845042466871E-01 -1.10912983266340E-02 6.72438550944976E-01 6.72438550944976E-01 -1.10595829812386E-02 8.37601096791040E-01 8.37601096791039E-01 -1.45795281106410E-02 5.91060847759263E-01 2.24233769401724E-01 1.31063249468048E-01 3.81257975206528E-01 3.81257975206530E-01 1.01650378522304E-01 2.24233769401724E-01 5.91060847759263E-01 1.31063249468049E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50757E-03 7.22410E-04 (free atoms) 8.07884325083132E-04 -5.89259966202688E-20 -8.03648666825558E-04 -4.15963004987399E-04 1.01376777809259E-20 5.90147632998767E-04 2.77392221589008E-04 5.22003414081839E-04 -1.50756634329777E-03 2.37616728765499E-04 -2.97004915582053E-04 1.37908552033488E-03 2.77392221589008E-04 -5.22003414081839E-04 -1.50756634329777E-03 2.37616728765499E-04 2.97004915582053E-04 1.37908552033488E-03 6.76197367433414E-04 2.21836571337996E-20 -5.64059154170966E-04 -9.27138935516005E-04 2.18365827729070E-20 5.51797672212989E-05 -7.73583431176084E-04 -6.20501659807512E-05 1.00477666327317E-03 3.76169209630011E-04 -2.21316134774084E-20 -1.03021125984411E-03 -7.73583431176084E-04 6.20501659807512E-05 1.00477666327317E-03 Reduced forces (fred) -8.27550598767712E-03 -8.27550598767712E-03 2.40859213730328E-02 4.26088764387299E-03 4.26088764387299E-03 -1.76871437403568E-02 2.45795500401937E-04 -5.92869073533221E-03 4.51828341266725E-02 -4.19056262871502E-03 -6.77457706916066E-04 -4.13321726030861E-02 -5.92869073533221E-03 2.45795500401937E-04 4.51828341266725E-02 -6.77457706916066E-04 -4.19056262871502E-03 -4.13321726030861E-02 -6.92657994381919E-03 -6.92657994381919E-03 1.69052534993507E-02 9.49708216146140E-03 9.49708216146139E-03 -1.65377681757910E-03 7.55716886221971E-03 8.29112554801469E-03 -3.01138702869386E-02 -3.85326271351112E-03 -3.85326271351112E-03 3.08761632122567E-02 8.29112554801469E-03 7.55716886221971E-03 -3.01138702869386E-02 Scale of Primitive Cell (acell) [bohr] 1.18284403304039E+01 1.18284403304039E+01 2.99707102957977E+01 Real space primitive translations (rprimd) [bohr] 1.02434293261298E+01 -5.91422016520194E+00 0.00000000000000E+00 1.02434293261298E+01 5.91422016520194E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99707102957977E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63136492524087E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281801018541E+01 1.18281801018541E+01 2.99707102957977E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.57722102479530E-05 0.00000000000000E+00 1.65405260788821E-06 0.00000000000000E+00 -6.66840809471268E-05 0.00000000000000E+00 1.65405260788821E-06 0.00000000000000E+00 -9.62959567372664E-06 Total energy (etotal) [Ha]= -8.68409681929608E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.79579E-05 Relative =-2.06790E-07 --- Iteration: ( 88/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841013002163 -8.684E+01 6.191E-05 1.175E-02 6.924E-03 6.333E-03 ETOT 2 -86.840979215153 3.379E-05 1.934E-07 8.295E-04 5.721E-03 2.245E-03 ETOT 3 -86.840976562945 2.652E-06 3.387E-07 1.882E-04 9.563E-04 1.355E-03 ETOT 4 -86.840975977649 5.853E-07 9.895E-08 3.220E-05 2.501E-04 1.272E-03 ETOT 5 -86.840975813498 1.642E-07 2.523E-08 1.042E-05 8.123E-05 1.302E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.123E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.77280591E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.43045111E-05 sigma(3 1)= 1.70307381E-06 sigma(3 3)= 1.54768174E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89913116 2 1.20000 2.62815571 3 1.90363 0.91316583 4 1.20000 2.59193017 5 1.90363 0.91316583 6 1.20000 2.59193017 7 1.90363 0.91326870 8 1.20000 2.61970181 9 1.41465 4.67955331 10 1.50737 2.82082612 11 1.41465 4.67955331 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810466739473783 Compensation charge over fine fft grid = 1.810441838116969 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04097 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04097 38.78972 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07403 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01323 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01381 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01330 0.00000 0.00000 -0.01323 0.00000 0.00000 19.66105 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01381 0.00011 0.00000 19.52834 0.01725 0.00355 -0.07403 0.00000 0.00011 -0.01330 0.00000 0.01725 19.61524 Atom # 11 0.64666 -1.86292 0.00266 0.00209 0.00076 -0.01886 -0.01490 -0.00543 -1.86292 5.43639 -0.00718 -0.00568 -0.00208 0.05135 0.04061 0.01486 0.00266 -0.00718 -0.36437 -0.00114 -0.00098 1.26592 0.00606 0.00524 0.00209 -0.00568 -0.00114 -0.36187 0.00026 0.00606 1.25248 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25181 -0.01886 0.05135 1.26592 0.00606 0.00524 -1.85673 -0.03083 -0.02690 -0.01490 0.04061 0.00606 1.25248 -0.00157 -0.03083 -1.78759 0.00878 -0.00543 0.01486 0.00524 -0.00157 1.25181 -0.02690 0.00878 -1.78546 Augmentation waves occupancies Rhoij: Atom # 1 1.16787 -0.00155 0.00000 0.01659 -0.11341 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27235 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01659 -0.00004 0.00000 0.45493 0.10536 0.00000 -0.00042 -0.00016 -0.11341 0.00007 0.00000 0.10536 0.97557 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03327 -0.00894 0.00381 0.00681 -0.01358 -0.00974 -0.00322 0.03327 0.00241 -0.03758 -0.02735 -0.01016 -0.00186 -0.00117 -0.00046 -0.00894 -0.03758 1.88915 0.01715 -0.00377 0.05858 0.00963 0.00842 0.00381 -0.02735 0.01715 1.89950 0.08651 0.00950 0.03558 0.00086 0.00681 -0.01016 -0.00377 0.08651 1.74697 0.00851 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47600226570807E+00 5.16696516411422E-15 -1.92050208950138E-01 6.98599339092679E+00 2.80084327397369E-15 4.17193464104848E-01 8.73353780254363E+00 -3.20055154056136E+00 3.95908558728815E-01 1.20897975660799E+01 -2.96657258083910E+00 -3.28236386823844E-01 8.73353780254362E+00 3.20055154056135E+00 3.95908558728817E-01 1.20897975660800E+01 2.96657258083910E+00 -3.28236386823840E-01 1.37765962491545E+01 -1.46324098746706E-15 -3.27320031789670E-01 1.71598102818901E+01 -1.12621749888561E-15 -4.38471698857025E-01 8.35010626668933E+00 -2.16977362556910E+00 3.92534151187830E+00 7.80920740713990E+00 1.07644555460462E-14 3.04424859099553E+00 8.35010626668933E+00 2.16977362556911E+00 3.92534151187831E+00 Reduced coordinates (xred) 1.69671810648692E-01 1.69671810648693E-01 -6.40800383438078E-03 3.41002697124793E-01 3.41002697124793E-01 1.39201999949740E-02 6.96888584238670E-01 1.55720280229100E-01 1.32100015733755E-02 8.40934205374063E-01 3.39328456506038E-01 -1.09520319548133E-02 1.55720280229100E-01 6.96888584238669E-01 1.32100015733756E-02 3.39328456506039E-01 8.40934205374064E-01 -1.09520319548132E-02 6.72467924785390E-01 6.72467924785390E-01 -1.09214565828586E-02 8.37610524492352E-01 8.37610524492352E-01 -1.46301758425723E-02 5.91027360554199E-01 2.24149121552937E-01 1.30974100975339E-01 3.81185701048643E-01 3.81185701048644E-01 1.01575295078031E-01 2.24149121552936E-01 5.91027360554200E-01 1.30974100975339E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30182E-03 6.18666E-04 (free atoms) 6.31691374109915E-04 1.73396046256270E-20 -7.37584279076815E-04 -2.87717408186946E-04 1.47813704627856E-20 4.26168237884822E-04 3.61842189843674E-04 3.42100428642750E-04 -1.13224703227018E-03 1.82016960846439E-04 -2.02866293074982E-04 1.30181877597208E-03 3.61842189843674E-04 -3.42100428642750E-04 -1.13224703227018E-03 1.82016960846439E-04 2.02866293074982E-04 1.30181877597208E-03 5.77303140397431E-04 -2.28729218713457E-20 -5.36744522071034E-04 -8.02009875497216E-04 4.32553213896350E-20 -1.62795341645763E-04 -8.75566757990180E-04 1.04291833125961E-04 7.29353835121677E-04 5.44147983776951E-04 -2.14661778608963E-20 -7.86895252738347E-04 -8.75566757990180E-04 -1.04291833125961E-04 7.29353835121677E-04 Reduced forces (fred) -6.47061123247120E-03 -6.47061123247120E-03 2.21056694996074E-02 2.94717890649559E-03 2.94717890649559E-03 -1.27724173157585E-02 -1.68322820955624E-03 -5.72969599344881E-03 3.39338559636918E-02 -3.06423841411665E-03 -6.64674278454987E-04 -3.90159828867844E-02 -5.72969599344881E-03 -1.68322820955624E-03 3.39338559636918E-02 -6.64674278454987E-04 -3.06423841411665E-03 -3.90159828867844E-02 -5.91349563710607E-03 -5.91349563710607E-03 1.60864288288218E-02 8.21523661971383E-03 8.21523661971383E-03 4.87903568525235E-03 9.58550038750783E-03 8.35190490637500E-03 -2.18590000964376E-02 -5.57387705493829E-03 -5.57387705493829E-03 2.35835373411374E-02 8.35190490637500E-03 9.58550038750783E-03 -2.18590000964376E-02 Scale of Primitive Cell (acell) [bohr] 1.18283037526335E+01 1.18283037526335E+01 2.99703642372579E+01 Real space primitive translations (rprimd) [bohr] 1.02433110497806E+01 -5.91415187631676E+00 0.00000000000000E+00 1.02433110497806E+01 5.91415187631676E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99703642372579E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63123913739791E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280435270885E+01 1.18280435270885E+01 2.99703642372579E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.77280591482492E-06 0.00000000000000E+00 1.70307380741704E-06 0.00000000000000E+00 -5.43045111483242E-05 0.00000000000000E+00 1.70307380741704E-06 0.00000000000000E+00 1.54768174233525E-06 Total energy (etotal) [Ha]= -8.68409758134983E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.62054E-06 Relative =-8.77528E-08 --- Iteration: ( 89/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841306214501 -8.684E+01 4.609E-06 1.375E-01 2.028E-02 2.070E-02 ETOT 2 -86.840983834303 3.224E-04 9.474E-07 1.633E-02 1.707E-02 3.637E-03 ETOT 3 -86.840956885701 2.695E-05 1.351E-06 2.486E-03 2.744E-03 3.161E-03 ETOT 4 -86.840951177311 5.708E-06 5.249E-07 4.974E-04 1.417E-03 2.025E-03 ETOT 5 -86.840950936517 2.408E-07 1.241E-07 1.123E-04 4.639E-04 1.568E-03 ETOT 6 -86.840950579840 3.567E-07 1.270E-07 5.699E-05 1.258E-04 1.513E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.258E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.52919951E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.66153720E-05 sigma(3 1)= 1.60896617E-06 sigma(3 3)= -9.28543998E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89812825 2 1.20000 2.63002982 3 1.90363 0.91312834 4 1.20000 2.59570408 5 1.90363 0.91312834 6 1.20000 2.59570408 7 1.90363 0.91060407 8 1.20000 2.61414041 9 1.41465 4.67740920 10 1.50737 2.83242171 11 1.41465 4.67740920 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810525890388132 Compensation charge over fine fft grid = 1.810393845754428 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00359 0.04083 38.79287 0.00000 -0.00005 0.00047 0.00000 0.01184 -0.07482 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01342 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01398 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01348 0.00000 0.00000 -0.01342 0.00000 0.00000 19.66912 0.00000 0.00000 -0.00060 0.01184 0.00000 -0.01398 0.00011 0.00000 19.53644 0.01768 0.00359 -0.07482 0.00000 0.00011 -0.01348 0.00000 0.01768 19.62282 Atom # 11 0.64655 -1.86256 0.00266 0.00209 0.00076 -0.01887 -0.01487 -0.00542 -1.86256 5.43519 -0.00718 -0.00567 -0.00207 0.05136 0.04055 0.01484 0.00266 -0.00718 -0.36418 -0.00115 -0.00098 1.26487 0.00608 0.00523 0.00209 -0.00567 -0.00115 -0.36168 0.00026 0.00608 1.25143 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36150 0.00523 -0.00157 1.25075 -0.01887 0.05136 1.26487 0.00608 0.00523 -1.85117 -0.03093 -0.02688 -0.01487 0.04055 0.00608 1.25143 -0.00157 -0.03093 -1.78202 0.00877 -0.00542 0.01484 0.00523 -0.00157 1.25075 -0.02688 0.00877 -1.77985 Augmentation waves occupancies Rhoij: Atom # 1 1.16721 -0.00154 0.00000 0.01602 -0.11464 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26991 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01602 -0.00004 0.00000 0.45466 0.10763 0.00000 -0.00042 -0.00016 -0.11464 0.00007 0.00000 0.10763 0.97053 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00839 0.03329 -0.00916 0.00399 0.00664 -0.01359 -0.00972 -0.00322 0.03329 0.00241 -0.03758 -0.02732 -0.01014 -0.00186 -0.00116 -0.00046 -0.00916 -0.03758 1.88928 0.01743 -0.00376 0.05857 0.00966 0.00841 0.00399 -0.02732 0.01743 1.89880 0.08679 0.00954 0.03558 0.00087 0.00664 -0.01014 -0.00376 0.08679 1.74737 0.00850 0.00088 0.02902 -0.01359 -0.00186 0.05857 0.00954 0.00850 0.00224 0.00061 0.00044 -0.00972 -0.00116 0.00966 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00322 -0.00046 0.00841 0.00087 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47381578083592E+00 5.13168894089961E-15 -1.95976890852233E-01 6.98623536839809E+00 3.24315396724692E-15 4.27710911001919E-01 8.73385700461162E+00 -3.20143513919194E+00 3.97513445867552E-01 1.20865588282023E+01 -2.96571769223462E+00 -3.40347430066000E-01 8.73385700461161E+00 3.20143513919193E+00 3.97513445867553E-01 1.20865588282024E+01 2.96571769223463E+00 -3.40347430065997E-01 1.37755075365020E+01 -2.07325709291700E-15 -3.39334803299549E-01 1.71595288147563E+01 -1.70601133101733E-15 -4.33465345970307E-01 8.35424314600525E+00 -2.16909372760737E+00 3.93302227437793E+00 7.81385306617362E+00 1.04171928707753E-14 3.05068429086071E+00 8.35424314600525E+00 2.16909372760737E+00 3.93302227437795E+00 Reduced coordinates (xred) 1.69559146658510E-01 1.69559146658511E-01 -6.53879372533872E-03 3.41002569553654E-01 3.41002569553654E-01 1.42706285876684E-02 6.96954465780165E-01 1.55655709410553E-01 1.32630863479529E-02 8.40674406779923E-01 3.39230763928188E-01 -1.13557350076990E-02 1.55655709410553E-01 6.96954465780164E-01 1.32630863479530E-02 3.39230763928188E-01 8.40674406779925E-01 -1.13557350076989E-02 6.72391240653263E-01 6.72391240653263E-01 -1.13219485876891E-02 8.37567460814531E-01 8.37567460814530E-01 -1.44626260374725E-02 5.91151113556071E-01 2.24400676282070E-01 1.31225785129485E-01 3.81399113137934E-01 3.81399113137936E-01 1.01786466824346E-01 2.24400676282070E-01 5.91151113556071E-01 1.31225785129486E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51329E-03 7.35274E-04 (free atoms) 9.48395341692416E-04 -2.99073273557754E-20 -7.61374435672693E-04 -8.09794174732201E-04 -3.38615087410254E-20 1.18942165665791E-04 2.37070317485504E-04 8.26192369599523E-04 -1.43498357222711E-03 4.61525804394687E-04 -5.10834911327868E-04 1.51328733807597E-03 2.37070317485504E-04 -8.26192369599523E-04 -1.43498357222711E-03 4.61525804394687E-04 5.10834911327868E-04 1.51328733807597E-03 5.81500653889142E-04 2.12167972823216E-20 -4.19627347527847E-04 -1.09285326220912E-03 -3.24283724044789E-20 9.57033882276009E-05 -6.01444977982517E-04 -3.28043421376988E-04 7.96045978726038E-04 1.78449153564416E-04 -1.15491859427675E-20 -7.82343259842644E-04 -6.01444977982517E-04 3.28043421376988E-04 7.96045978726038E-04 Reduced forces (fred) -9.71504861096515E-03 -9.71504861096515E-03 2.28194680770082E-02 8.29526403868739E-03 8.29526403868739E-03 -3.56486483555581E-03 2.45792820326845E-03 -7.31486825208529E-03 4.30084860789111E-02 -7.74897891617108E-03 -1.70645686635377E-03 -4.53553606275933E-02 -7.31486825208529E-03 2.45792820326845E-03 4.30084860789111E-02 -1.70645686635377E-03 -7.74897891617108E-03 -4.53553606275933E-02 -5.95670061997544E-03 -5.95670061997544E-03 1.25768247691308E-02 1.11948278321013E-02 1.11948278321013E-02 -2.86836582658798E-03 4.22083714599741E-03 8.10117023015447E-03 -2.38586232322340E-02 -1.82797418465826E-03 -1.82797418465826E-03 2.34479333778372E-02 8.10117023015447E-03 4.22083714599741E-03 -2.38586232322340E-02 Scale of Primitive Cell (acell) [bohr] 1.18287178809106E+01 1.18287178809106E+01 2.99714135487707E+01 Real space primitive translations (rprimd) [bohr] 1.02436696848686E+01 -5.91435894045528E+00 0.00000000000000E+00 1.02436696848686E+01 5.91435894045528E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99714135487707E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63162055763111E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18284576462546E+01 1.18284576462546E+01 2.99714135487707E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.52919951129728E-05 0.00000000000000E+00 1.60896617001427E-06 0.00000000000000E+00 -6.66153720465219E-05 0.00000000000000E+00 1.60896617001427E-06 0.00000000000000E+00 -9.28543998443782E-06 Total energy (etotal) [Ha]= -8.68409505798396E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.52337E-05 Relative = 2.90573E-07 --- Iteration: ( 90/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.844116800417 -8.684E+01 7.469E-04 1.090E+00 6.231E-02 6.219E-02 ETOT 2 -86.841171458245 2.945E-03 3.627E-06 6.750E-02 5.332E-02 1.129E-02 ETOT 3 -86.840965000140 2.065E-04 7.388E-06 1.415E-02 8.425E-03 3.196E-03 ETOT 4 -86.840929192651 3.581E-05 1.922E-06 2.396E-03 2.356E-03 1.294E-03 ETOT 5 -86.840919102163 1.009E-05 1.561E-06 7.816E-04 7.325E-04 1.557E-03 ETOT 6 -86.840911295856 7.806E-06 4.668E-07 2.552E-04 7.714E-04 1.662E-03 ETOT 7 -86.840910946327 3.495E-07 6.683E-07 1.337E-04 5.139E-04 2.040E-03 ETOT 8 -86.840913194018 -2.248E-06 9.506E-08 7.272E-05 1.447E-04 2.157E-03 ETOT 9 -86.840917966482 -4.772E-06 1.486E-07 3.786E-05 2.948E-04 2.401E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 2.948E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.68342448E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.04840222E-05 sigma(3 1)= 2.02080069E-06 sigma(3 3)= 1.38803955E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90334412 2 1.20000 2.63386163 3 1.90363 0.91596869 4 1.20000 2.58307690 5 1.90363 0.91596869 6 1.20000 2.58307690 7 1.90363 0.91225747 8 1.20000 2.62042381 9 1.41465 4.68106995 10 1.50737 2.82599977 11 1.41465 4.68106995 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810676666584493 Compensation charge over fine fft grid = 1.810611896510874 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04088 0.00000 -0.00003 0.00012 0.00000 -0.00064 0.00348 0.04088 38.78687 0.00000 -0.00006 0.00042 0.00000 0.01285 -0.07249 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01338 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07305 -0.00002 0.00000 -0.01398 0.00010 0.00012 0.00042 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01346 0.00000 0.00000 -0.01338 0.00000 0.00000 19.66275 0.00000 0.00000 -0.00064 0.01285 0.00000 -0.01398 0.00010 0.00000 19.52992 0.01624 0.00348 -0.07249 0.00000 0.00010 -0.01346 0.00000 0.01624 19.61797 Atom # 11 0.64685 -1.86353 0.00265 0.00210 0.00076 -0.01885 -0.01492 -0.00543 -1.86353 5.43838 -0.00718 -0.00568 -0.00208 0.05133 0.04067 0.01487 0.00265 -0.00718 -0.36472 -0.00113 -0.00098 1.26779 0.00602 0.00524 0.00210 -0.00568 -0.00113 -0.36222 0.00026 0.00602 1.25434 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36204 0.00524 -0.00157 1.25369 -0.01885 0.05133 1.26779 0.00602 0.00524 -1.86660 -0.03063 -0.02693 -0.01492 0.04067 0.00602 1.25434 -0.00157 -0.03063 -1.79736 0.00878 -0.00543 0.01487 0.00524 -0.00157 1.25369 -0.02693 0.00878 -1.79538 Augmentation waves occupancies Rhoij: Atom # 1 1.16900 -0.00157 0.00000 0.01786 -0.11087 0.00000 -0.00006 0.00021 -0.00157 0.00000 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27743 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01786 -0.00004 0.00000 0.45535 0.09998 0.00000 -0.00042 -0.00015 -0.11087 0.00006 0.00000 0.09998 0.98629 0.00000 -0.00015 -0.00149 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00015 -0.00149 0.00000 0.00000 0.00000 Atom # 11 2.00871 0.03332 -0.00843 0.00327 0.00717 -0.01355 -0.00978 -0.00320 0.03332 0.00241 -0.03758 -0.02734 -0.01017 -0.00186 -0.00117 -0.00046 -0.00843 -0.03758 1.88919 0.01656 -0.00381 0.05864 0.00955 0.00843 0.00327 -0.02734 0.01656 1.90160 0.08573 0.00941 0.03561 0.00083 0.00717 -0.01017 -0.00381 0.08573 1.74648 0.00853 0.00085 0.02905 -0.01355 -0.00186 0.05864 0.00941 0.00853 0.00224 0.00060 0.00044 -0.00978 -0.00117 0.00955 0.03561 0.00085 0.00060 0.00106 0.00011 -0.00320 -0.00046 0.00843 0.00083 0.02905 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.48142415172184E+00 6.12162069548840E-15 -1.82797768547663E-01 6.98592317018524E+00 1.10921512485846E-15 3.92690476970519E-01 8.73268052720369E+00 -3.19878919122276E+00 3.92358198802751E-01 1.20973822827459E+01 -2.96854830774860E+00 -3.00056891766775E-01 8.73268052720368E+00 3.19878919122276E+00 3.92358198802753E-01 1.20973822827459E+01 2.96854830774860E+00 -3.00056891766771E-01 1.37791709617428E+01 -1.18194218230666E-15 -2.99376091145743E-01 1.71607022099580E+01 -1.03370980007100E-15 -4.51110744329575E-01 8.33992928312375E+00 -2.17127056895225E+00 3.90767533437484E+00 7.79831166717047E+00 1.10396214702592E-14 3.02939286098746E+00 8.33992928312375E+00 2.17127056895225E+00 3.90767533437485E+00 Reduced coordinates (xred) 1.69950649715621E-01 1.69950649715622E-01 -6.09979327279860E-03 3.41027731725593E-01 3.41027731725593E-01 1.31037197485935E-02 6.96755895744137E-01 1.55840435342500E-01 1.30926319319940E-02 8.41541702220198E-01 3.39559990197301E-01 -1.00126222786937E-02 1.55840435342499E-01 6.96755895744137E-01 1.30926319319941E-02 3.39559990197302E-01 8.41541702220198E-01 -1.00126222786936E-02 6.72649742012220E-01 6.72649742012220E-01 -9.98990458864046E-03 8.37723978193304E-01 8.37723978193304E-01 -1.50531502950553E-02 5.90706454676058E-01 2.23544460167636E-01 1.30395528929477E-01 3.80685626560340E-01 3.80685626560342E-01 1.01088051243345E-01 2.23544460167635E-01 5.90706454676059E-01 1.30395528929477E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40120E-03 1.11535E-03 (free atoms) -2.79620205083097E-04 -1.25831414396226E-21 -1.13321578927228E-03 1.18933670241729E-03 6.95188859847514E-20 2.40119524391345E-03 9.08032203546126E-04 -8.42280534978215E-04 -1.80554269563372E-03 -7.28817947497071E-04 6.26294485801921E-04 9.89963920910232E-04 9.08032203546127E-04 8.42280534978215E-04 -1.80554269563372E-03 -7.28817947497071E-04 -6.26294485801921E-04 9.89963920910232E-04 6.66473986161175E-04 -1.34542974991922E-20 -1.37448081993001E-03 -1.54606866300957E-04 1.01400637523615E-20 2.70699133474666E-04 -1.50484142397811E-03 1.04438183194831E-03 1.62505730868273E-03 1.22967071866369E-03 3.64712911139591E-20 -1.78315483610430E-03 -1.50484142397811E-03 -1.04438183194831E-03 1.62505730868273E-03 Reduced forces (fred) 2.86399768672443E-03 2.86399768672443E-03 3.39600554146177E-02 -1.21817290114901E-02 -1.21817290114901E-02 -7.19586898775763E-02 -1.42814392793296E-02 -4.31952075969586E-03 5.41082559717553E-02 1.11685774337989E-02 3.76119429034777E-03 -2.96671030626682E-02 -4.31952075969586E-03 -1.42814392793296E-02 5.41082559717553E-02 3.76119429034777E-03 1.11685774337989E-02 -2.96671030626682E-02 -6.82633057242901E-03 -6.82633057242901E-03 4.11902527771231E-02 1.58355404719793E-03 1.58355404719793E-03 -8.11227452045305E-03 2.15893895524388E-02 9.23715501632439E-03 -4.86994946392641E-02 -1.25948484038876E-02 -1.25948484038876E-02 5.34373396666425E-02 9.23715501632439E-03 2.15893895524388E-02 -4.86994946392641E-02 Scale of Primitive Cell (acell) [bohr] 1.18273165601427E+01 1.18273165601427E+01 2.99678629049334E+01 Real space primitive translations (rprimd) [bohr] 1.02424561410836E+01 -5.91365828007137E+00 0.00000000000000E+00 1.02424561410836E+01 5.91365828007137E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99678629049334E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63033002154085E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18270563563162E+01 1.18270563563162E+01 2.99678629049334E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.68342447868390E-06 0.00000000000000E+00 2.02080068632431E-06 0.00000000000000E+00 -4.04840221679929E-05 0.00000000000000E+00 2.02080068632431E-06 0.00000000000000E+00 1.38803954811310E-05 Total energy (etotal) [Ha]= -8.68409179664821E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.26134E-05 Relative = 3.75553E-07 --- Iteration: ( 91/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842365821071 -8.684E+01 1.804E-05 5.362E-01 4.026E-02 4.266E-02 ETOT 2 -86.841102469874 1.263E-03 3.305E-06 6.262E-02 3.385E-02 8.806E-03 ETOT 3 -86.840997611625 1.049E-04 5.182E-06 9.702E-03 5.409E-03 6.038E-03 ETOT 4 -86.840974454918 2.316E-05 2.138E-06 1.910E-03 2.855E-03 3.690E-03 ETOT 5 -86.840973469400 9.855E-07 3.945E-07 4.465E-04 9.506E-04 2.740E-03 ETOT 6 -86.840971907342 1.562E-06 4.209E-07 2.265E-04 2.836E-04 2.456E-03 ETOT 7 -86.840971531721 3.756E-07 1.584E-07 9.040E-05 2.398E-04 2.216E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.398E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.27879692E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.31643806E-05 sigma(3 1)= 1.80552737E-06 sigma(3 3)= -1.58768006E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89936773 2 1.20000 2.63228373 3 1.90363 0.91383698 4 1.20000 2.59261785 5 1.90363 0.91383698 6 1.20000 2.59261785 7 1.90363 0.91317207 8 1.20000 2.62317107 9 1.41465 4.68001572 10 1.50737 2.82108464 11 1.41465 4.68001572 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810563329309520 Compensation charge over fine fft grid = 1.810465247856351 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33765 0.04046 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00355 0.04046 38.79411 0.00000 -0.00005 0.00045 0.00000 0.01228 -0.07399 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01398 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01455 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01405 0.00000 0.00000 -0.01398 0.00000 0.00000 19.68600 0.00000 0.00000 -0.00062 0.01228 0.00000 -0.01455 0.00010 0.00000 19.55327 0.01710 0.00355 -0.07399 0.00000 0.00010 -0.01405 0.00000 0.01710 19.64029 Atom # 11 0.64657 -1.86262 0.00265 0.00209 0.00076 -0.01886 -0.01487 -0.00542 -1.86262 5.43538 -0.00718 -0.00567 -0.00207 0.05135 0.04054 0.01484 0.00265 -0.00718 -0.36422 -0.00114 -0.00098 1.26507 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36172 0.00026 0.00606 1.25164 -0.00156 0.00076 -0.00207 -0.00098 0.00026 -0.36154 0.00524 -0.00156 1.25096 -0.01886 0.05135 1.26507 0.00606 0.00524 -1.85223 -0.03083 -0.02690 -0.01487 0.04054 0.00606 1.25164 -0.00156 -0.03083 -1.78309 0.00875 -0.00542 0.01484 0.00524 -0.00156 1.25096 -0.02690 0.00875 -1.78095 Augmentation waves occupancies Rhoij: Atom # 1 1.16766 -0.00155 0.00000 0.01682 -0.11320 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27277 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01682 -0.00004 0.00000 0.45478 0.10460 0.00000 -0.00042 -0.00015 -0.11320 0.00007 0.00000 0.10460 0.97667 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03332 -0.00883 0.00361 0.00684 -0.01357 -0.00974 -0.00321 0.03332 0.00241 -0.03757 -0.02731 -0.01015 -0.00186 -0.00117 -0.00046 -0.00883 -0.03757 1.88922 0.01702 -0.00383 0.05860 0.00962 0.00842 0.00361 -0.02731 0.01702 1.90004 0.08631 0.00949 0.03561 0.00085 0.00684 -0.01015 -0.00383 0.08631 1.74711 0.00851 0.00087 0.02904 -0.01357 -0.00186 0.05860 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03561 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47692436444812E+00 5.56061128617563E-15 -1.90580269318126E-01 6.98604576980321E+00 3.74113771954474E-15 4.13478887121322E-01 8.73343036966097E+00 -3.20027123719203E+00 3.95400246763220E-01 1.20909257195733E+01 -2.96688230905377E+00 -3.24021322842959E-01 8.73343036966096E+00 3.20027123719203E+00 3.95400246763222E-01 1.20909257195733E+01 2.96688230905377E+00 -3.24021322842955E-01 1.37770177618037E+01 -4.00372391409838E-15 -3.23060953721624E-01 1.71599030933269E+01 -3.83433201758914E-15 -4.40566434495154E-01 8.34841527546761E+00 -2.17005032183717E+00 3.92277501546343E+00 7.80752301448725E+00 8.24087806164294E-15 3.04189855806224E+00 8.34841527546762E+00 2.17005032183717E+00 3.92277501546345E+00 Reduced coordinates (xred) 1.69719244439194E-01 1.69719244439195E-01 -6.35904821791993E-03 3.41010124290358E-01 3.41010124290359E-01 1.37964553712921E-02 6.96869595450700E-01 1.55740958208232E-01 1.31932295170999E-02 8.41027470391535E-01 3.39362185868428E-01 -1.08115453030090E-02 1.55740958208232E-01 6.96869595450700E-01 1.31932295171000E-02 3.39362185868429E-01 8.41027470391536E-01 -1.08115453030089E-02 6.72498104666084E-01 6.72498104666083E-01 -1.07795008863891E-02 8.37627018127989E-01 8.37627018127988E-01 -1.47002793635222E-02 5.90976652580991E-01 2.24046387497068E-01 1.30890335923201E-01 3.81108925034301E-01 3.81108925034302E-01 1.01498332822951E-01 2.24046387497068E-01 5.90976652580992E-01 1.30890335923201E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.21642E-03 9.55356E-04 (free atoms) 4.55352229358745E-04 6.76503789917363E-21 -1.14281537495779E-03 1.13342336545965E-04 2.46738475289101E-22 1.55762578546175E-03 4.42113053979772E-04 6.71773146331281E-05 -2.21642068592836E-03 -2.63625399325013E-05 -4.25538690195455E-05 1.47475999066065E-03 4.42113053979772E-04 -6.71773146331281E-05 -2.21642068592836E-03 -2.63625399325013E-05 4.25538690195456E-05 1.47475999066065E-03 6.22300555032928E-04 -3.07407888372252E-20 -1.01079246087103E-03 -6.25032713174495E-04 -3.00021177447649E-20 4.10974808524368E-04 -9.71671200464780E-04 3.20988661140777E-04 1.58067399727198E-03 5.45878965071878E-04 -8.77015618952660E-21 -1.49301936216583E-03 -9.71671200464780E-04 -3.20988661140777E-04 1.58067399727198E-03 Reduced forces (fred) -4.66424790510547E-03 -4.66424790510547E-03 3.42501038640643E-02 -1.16098422651573E-03 -1.16098422651573E-03 -4.66819453976807E-02 -4.13134568348361E-03 -4.92592801757608E-03 6.64259865267483E-02 1.83693899223722E-05 5.21702289650122E-04 -4.41984628151851E-02 -4.92592801757608E-03 -4.13134568348361E-03 6.64259865267483E-02 5.21702289650122E-04 1.83693899223721E-05 -4.41984628151851E-02 -6.37432710990759E-03 -6.37432710990759E-03 3.02933855533091E-02 6.40231305587774E-03 6.40231305587774E-03 -1.23168887870392E-02 1.18513367695404E-02 8.05463961099283E-03 -4.73726988349194E-02 -5.59152817339501E-03 -5.59152817339501E-03 4.47456950140589E-02 8.05463961099283E-03 1.18513367695404E-02 -4.73726988349194E-02 Scale of Primitive Cell (acell) [bohr] 1.18281348165207E+01 1.18281348165207E+01 2.99699361896749E+01 Real space primitive translations (rprimd) [bohr] 1.02431647511070E+01 -5.91406740826037E+00 0.00000000000000E+00 1.02431647511070E+01 5.91406740826037E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699361896749E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63108355160746E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278745946923E+01 1.18278745946923E+01 2.99699361896749E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.27879691980931E-05 0.00000000000000E+00 1.80552736894932E-06 0.00000000000000E+00 -7.31643805980658E-05 0.00000000000000E+00 1.80552736894932E-06 0.00000000000000E+00 -1.58768005900050E-05 Total energy (etotal) [Ha]= -8.68409715317213E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.35652E-05 Relative =-6.16820E-07 --- Iteration: ( 92/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841736720772 -8.684E+01 1.067E-05 3.143E-01 2.880E-02 3.036E-02 ETOT 2 -86.841008312806 7.284E-04 2.765E-06 3.324E-02 2.529E-02 5.512E-03 ETOT 3 -86.840953619746 5.469E-05 2.802E-06 5.732E-03 3.997E-03 3.741E-03 ETOT 4 -86.840942741457 1.088E-05 1.065E-06 9.895E-04 1.974E-03 2.155E-03 ETOT 5 -86.840942789816 -4.836E-08 3.483E-07 2.325E-04 6.297E-04 1.526E-03 ETOT 6 -86.840942613457 1.764E-07 3.047E-07 1.118E-04 1.250E-04 1.462E-03 ETOT 7 -86.840942690787 -7.733E-08 1.261E-07 3.765E-05 1.586E-04 1.506E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.586E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.68040358E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.81902871E-05 sigma(3 1)= 1.57301143E-06 sigma(3 3)= -1.08824128E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89768111 2 1.20000 2.62553655 3 1.90363 0.91307319 4 1.20000 2.59578939 5 1.90363 0.91307319 6 1.20000 2.59578939 7 1.90363 0.91051984 8 1.20000 2.61169788 9 1.41465 4.67655827 10 1.50737 2.83136470 11 1.41465 4.67655827 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810437891832545 Compensation charge over fine fft grid = 1.810381552514546 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00059 0.00359 0.04083 38.79303 0.00000 -0.00004 0.00047 0.00000 0.01178 -0.07493 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01342 0.00000 0.00000 -0.00003 -0.00004 0.00000 0.07304 -0.00002 0.00000 -0.01399 0.00011 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01348 0.00000 0.00000 -0.01342 0.00000 0.00000 19.66950 0.00000 0.00000 -0.00059 0.01178 0.00000 -0.01399 0.00011 0.00000 19.53684 0.01776 0.00359 -0.07493 0.00000 0.00011 -0.01348 0.00000 0.01776 19.62312 Atom # 11 0.64653 -1.86249 0.00266 0.00209 0.00076 -0.01887 -0.01487 -0.00543 -1.86249 5.43496 -0.00718 -0.00567 -0.00207 0.05136 0.04055 0.01485 0.00266 -0.00718 -0.36413 -0.00115 -0.00098 1.26464 0.00608 0.00524 0.00209 -0.00567 -0.00115 -0.36164 0.00026 0.00608 1.25121 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36146 0.00524 -0.00157 1.25052 -0.01887 0.05136 1.26464 0.00608 0.00524 -1.84997 -0.03093 -0.02689 -0.01487 0.04055 0.00608 1.25121 -0.00157 -0.03093 -1.78084 0.00877 -0.00543 0.01485 0.00524 -0.00157 1.25052 -0.02689 0.00877 -1.77865 Augmentation waves occupancies Rhoij: Atom # 1 1.16709 -0.00154 0.00000 0.01593 -0.11477 0.00000 -0.00005 0.00022 -0.00154 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26962 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01593 -0.00004 0.00000 0.45462 0.10804 0.00000 -0.00042 -0.00016 -0.11477 0.00007 0.00000 0.10804 0.96987 0.00000 -0.00016 -0.00146 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00146 0.00000 0.00000 0.00000 Atom # 11 2.00837 0.03328 -0.00919 0.00402 0.00662 -0.01360 -0.00972 -0.00323 0.03328 0.00241 -0.03758 -0.02733 -0.01015 -0.00186 -0.00116 -0.00046 -0.00919 -0.03758 1.88926 0.01745 -0.00376 0.05857 0.00967 0.00842 0.00402 -0.02733 0.01745 1.89860 0.08689 0.00954 0.03558 0.00087 0.00662 -0.01015 -0.00376 0.08689 1.74740 0.00851 0.00088 0.02902 -0.01360 -0.00186 0.05857 0.00954 0.00851 0.00224 0.00061 0.00044 -0.00972 -0.00116 0.00967 0.03558 0.00088 0.00061 0.00106 0.00011 -0.00323 -0.00046 0.00842 0.00087 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47323888550821E+00 4.99016222000487E-15 -1.96761371974883E-01 6.98586772023513E+00 5.86804056304608E-15 4.29580504409454E-01 8.73394545818510E+00 -3.20135042778169E+00 3.97677719580862E-01 1.20859999940325E+01 -2.96563824184248E+00 -3.42430946159682E-01 8.73394545818510E+00 3.20135042778169E+00 3.97677719580862E-01 1.20859999940325E+01 2.96563824184249E+00 -3.42430946159679E-01 1.37752634936802E+01 -5.21209646508771E-15 -3.41361001358165E-01 1.71593134712785E+01 -5.64038898238550E-15 -4.31799451907637E-01 8.35540670416911E+00 -2.16898257933690E+00 3.93410065663285E+00 7.81474790695193E+00 6.17665373364456E-15 3.05172676126461E+00 8.35540670416911E+00 2.16898257933690E+00 3.93410065663287E+00 Reduced coordinates (xred) 1.69529605315969E-01 1.69529605315970E-01 -6.56491449239428E-03 3.40981843299772E-01 3.40981843299773E-01 1.43328909060853E-02 6.96945937324156E-01 1.55665918747860E-01 1.32684591410146E-02 8.40633556621852E-01 3.39207436974154E-01 -1.14251585996003E-02 1.55665918747860E-01 6.96945937324156E-01 1.32684591410146E-02 3.39207436974154E-01 8.40633556621853E-01 -1.14251585996002E-02 6.72373844756547E-01 6.72373844756546E-01 -1.13894600472725E-02 8.37550118541068E-01 8.37550118541067E-01 -1.44069257658877E-02 5.91193689198857E-01 2.24465035988388E-01 1.31260694901862E-01 3.81439679786237E-01 3.81439679786238E-01 1.01820418513909E-01 2.24465035988388E-01 5.91193689198858E-01 1.31260694901863E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50611E-03 7.14603E-04 (free atoms) 1.09266664723192E-03 5.63542584938409E-22 -6.79810938422267E-04 -8.65494309677006E-04 -5.19503383439671E-21 -1.07550804328547E-04 9.22467676089215E-05 8.72042644590343E-04 -1.27678172781273E-03 5.23904771120136E-04 -5.40388593458161E-04 1.50611149669230E-03 9.22467676089215E-05 -8.72042644590343E-04 -1.27678172781273E-03 5.23904771120136E-04 5.40388593458161E-04 1.50611149669230E-03 6.33690762606906E-04 -6.43912629069644E-21 -2.98122572744108E-04 -1.11034275953804E-03 -1.40737165035143E-20 -4.06783888616823E-05 -5.67265936662798E-04 -3.63407413169890E-04 6.62720376416491E-04 1.51708455243694E-04 6.51613882816159E-21 -6.57937586235525E-04 -5.67265936662798E-04 3.63407413169890E-04 6.62720376416491E-04 Reduced forces (fred) -1.11930075015231E-02 -1.11930075015231E-02 2.03750609520451E-02 8.86591013396610E-03 8.86591013396610E-03 3.22347592511738E-03 4.21266215362201E-03 -6.10256840170529E-03 3.82672652885189E-02 -8.56282937025656E-03 -2.17067301692987E-03 -4.51406586909318E-02 -6.10256840170529E-03 4.21266215362201E-03 3.82672652885189E-02 -2.17067301692987E-03 -8.56282937025656E-03 -4.51406586909318E-02 -6.49137179895955E-03 -6.49137179895955E-03 8.93522779280239E-03 1.13740772341275E-02 1.13740772341275E-02 1.21919875901282E-03 3.66159285996375E-03 7.96027168675838E-03 -1.98628284725552E-02 -1.55406397906343E-03 -1.55406397906343E-03 1.97194803209586E-02 7.96027168675838E-03 3.66159285996375E-03 -1.98628284725552E-02 Scale of Primitive Cell (acell) [bohr] 1.18288143582394E+01 1.18288143582394E+01 2.99716580014620E+01 Real space primitive translations (rprimd) [bohr] 1.02437532342353E+01 -5.91440717911970E+00 0.00000000000000E+00 1.02437532342353E+01 5.91440717911970E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99716580014620E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63170941897145E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18285541214609E+01 1.18285541214609E+01 2.99716580014620E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.68040358134909E-05 0.00000000000000E+00 1.57301142931334E-06 0.00000000000000E+00 -6.81902870940078E-05 0.00000000000000E+00 1.57301142931334E-06 0.00000000000000E+00 -1.08824128360187E-05 Total energy (etotal) [Ha]= -8.68409426907866E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.88409E-05 Relative = 3.32112E-07 --- Iteration: ( 93/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841281620508 -8.684E+01 2.437E-04 1.020E-01 1.946E-02 1.957E-02 ETOT 2 -86.840998311218 2.833E-04 5.865E-07 6.784E-03 1.635E-02 3.855E-03 ETOT 3 -86.840977411246 2.090E-05 1.636E-06 1.563E-03 2.631E-03 1.380E-03 ETOT 4 -86.840973300592 4.111E-06 3.108E-07 2.628E-04 7.819E-04 1.171E-03 ETOT 5 -86.840972261356 1.039E-06 1.323E-07 8.276E-05 2.323E-04 1.255E-03 ETOT 6 -86.840971315559 9.458E-07 9.744E-08 2.764E-05 2.591E-04 1.302E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.591E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.26101765E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.83474886E-05 sigma(3 1)= 1.68206216E-06 sigma(3 3)= 7.09818502E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90009868 2 1.20000 2.62861318 3 1.90363 0.91324984 4 1.20000 2.59313096 5 1.90363 0.91324984 6 1.20000 2.59313096 7 1.90363 0.91328737 8 1.20000 2.61500493 9 1.41465 4.67970658 10 1.50737 2.82399597 11 1.41465 4.67970658 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810410839608477 Compensation charge over fine fft grid = 1.810382341874594 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04113 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04113 38.78848 0.00000 -0.00005 0.00045 0.00000 0.01208 -0.07411 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01299 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01357 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01306 0.00000 0.00000 -0.01299 0.00000 0.00000 19.65333 0.00000 0.00000 -0.00061 0.01208 0.00000 -0.01357 0.00011 0.00000 19.52063 0.01733 0.00355 -0.07411 0.00000 0.00011 -0.01306 0.00000 0.01733 19.60747 Atom # 11 0.64669 -1.86301 0.00266 0.00210 0.00076 -0.01886 -0.01491 -0.00543 -1.86301 5.43667 -0.00718 -0.00568 -0.00208 0.05135 0.04064 0.01487 0.00266 -0.00718 -0.36441 -0.00114 -0.00098 1.26615 0.00606 0.00524 0.00210 -0.00568 -0.00114 -0.36192 0.00026 0.00606 1.25271 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36174 0.00524 -0.00157 1.25204 -0.01886 0.05135 1.26615 0.00606 0.00524 -1.85794 -0.03084 -0.02690 -0.01491 0.04064 0.00606 1.25271 -0.00157 -0.03084 -1.78882 0.00878 -0.00543 0.01487 0.00524 -0.00157 1.25204 -0.02690 0.00878 -1.78668 Augmentation waves occupancies Rhoij: Atom # 1 1.16786 -0.00155 0.00000 0.01649 -0.11355 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27204 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01649 -0.00004 0.00000 0.45494 0.10576 0.00000 -0.00042 -0.00016 -0.11355 0.00007 0.00000 0.10576 0.97494 0.00000 -0.00016 -0.00147 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03326 -0.00897 0.00390 0.00679 -0.01358 -0.00974 -0.00322 0.03326 0.00241 -0.03758 -0.02736 -0.01016 -0.00186 -0.00117 -0.00046 -0.00897 -0.03758 1.88908 0.01719 -0.00377 0.05858 0.00963 0.00842 0.00390 -0.02736 0.01719 1.89928 0.08661 0.00950 0.03557 0.00086 0.00679 -0.01016 -0.00377 0.08661 1.74694 0.00851 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47562087598934E+00 4.86763570700455E-15 -1.92739753918715E-01 6.98588497866927E+00 5.71941654014031E-15 4.19026156395761E-01 8.73358375927205E+00 -3.20059251127526E+00 3.96154749868196E-01 1.20892365278513E+01 -2.96646861319464E+00 -3.30332349656560E-01 8.73358375927205E+00 3.20059251127526E+00 3.96154749868198E-01 1.20892365278513E+01 2.96646861319465E+00 -3.30332349656556E-01 1.37764136014728E+01 -4.50270767034413E-15 -3.29325276946717E-01 1.71596712459926E+01 -4.36666655051377E-15 -4.37315915804199E-01 8.35095551461423E+00 -2.16967238956351E+00 3.92656864474012E+00 7.81003580534203E+00 8.21264658810361E-15 3.04526701440022E+00 8.35095551461423E+00 2.16967238956351E+00 3.92656864474014E+00 Reduced coordinates (xred) 1.69652113244816E-01 1.69652113244817E-01 -6.43097042222824E-03 3.40995232737834E-01 3.40995232737835E-01 1.39812610690454E-02 6.96889851292526E-01 1.55718067595838E-01 1.32181318447778E-02 8.40892672599305E-01 3.39307698871070E-01 -1.10218962458695E-02 1.55718067595838E-01 6.96889851292526E-01 1.32181318447778E-02 3.39307698871070E-01 8.40892672599306E-01 -1.10218962458694E-02 6.72454725016350E-01 6.72454725016350E-01 -1.09882941753139E-02 8.37598401361967E-01 8.37598401361967E-01 -1.45915186801190E-02 5.91056489833137E-01 2.24197705729534E-01 1.31014211141009E-01 3.81223708272495E-01 3.81223708272497E-01 1.01608628729776E-01 2.24197705729534E-01 5.91056489833138E-01 1.31014211141009E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30225E-03 5.51152E-04 (free atoms) 6.47795026372983E-04 -4.45909833109070E-21 -6.52191441228385E-04 -4.07306223123353E-04 -9.52320976335472E-21 1.03171336453798E-04 3.29209966618058E-04 3.89829823465978E-04 -7.86439552512073E-04 2.68026487042177E-04 -2.56425053807225E-04 1.30224600437451E-03 3.29209966618058E-04 -3.89829823465978E-04 -7.86439552512073E-04 2.68026487042177E-04 2.56425053807225E-04 1.30224600437451E-03 5.47774196239132E-04 2.18509792990208E-20 -4.12805610797634E-04 -8.31410376982606E-04 -9.31913951623370E-21 -3.11195673935065E-04 -8.52470268598456E-04 4.24791537738691E-05 3.79581076875422E-04 5.53615007370286E-04 -2.14244926341709E-20 -5.17753667968426E-04 -8.52470268598456E-04 -4.24791537738691E-05 3.79581076875422E-04 Reduced forces (fred) -6.63560822780613E-03 -6.63560822780613E-03 1.95465395791226E-02 4.17219091743660E-03 4.17219091743660E-03 -3.09210223247770E-03 -1.06669410288288E-03 -5.67774904419614E-03 2.35700300065447E-02 -4.26204254338867E-03 -1.22894979301443E-03 -3.90290357357616E-02 -5.67774904419614E-03 -1.06669410288288E-03 2.35700300065447E-02 -1.22894979301443E-03 -4.26204254338867E-03 -3.90290357357616E-02 -5.61105722576426E-03 -5.61105722576426E-03 1.23720133382036E-02 8.51644936065423E-03 8.51644936065423E-03 9.32670711833734E-03 8.98340352316083E-03 8.48094398794546E-03 -1.13762556108633E-02 -5.67088685214461E-03 -5.67088685214461E-03 1.55173648769745E-02 8.48094398794546E-03 8.98340352316083E-03 -1.13762556108633E-02 Scale of Primitive Cell (acell) [bohr] 1.18283791124968E+01 1.18283791124968E+01 2.99705551828574E+01 Real space primitive translations (rprimd) [bohr] 1.02433763114222E+01 -5.91418955624838E+00 0.00000000000000E+00 1.02433763114222E+01 5.91418955624838E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99705551828574E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63130854331628E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281188852938E+01 1.18281188852938E+01 2.99705551828574E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.26101764708946E-06 0.00000000000000E+00 1.68206215823534E-06 0.00000000000000E+00 -4.83474885829907E-05 0.00000000000000E+00 1.68206215823534E-06 0.00000000000000E+00 7.09818502409552E-06 Total energy (etotal) [Ha]= -8.68409713155595E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.86248E-05 Relative =-3.29623E-07 --- Iteration: ( 94/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -87.069393249032 -8.707E+01 1.238E-02 8.219E+01 5.358E-01 5.357E-01 ETOT 2 -86.846974342846 2.224E-01 3.148E-04 5.380E+00 4.721E-01 8.333E-02 ETOT 3 -86.834065687954 1.291E-02 2.437E-04 8.811E-01 5.734E-02 3.059E-02 ETOT 4 -86.831438601293 2.627E-03 6.100E-05 1.184E-01 4.102E+01 4.104E+01 ETOT 5 -86.830998167855 4.404E-04 1.270E-05 6.043E-02 4.097E+01 6.560E-02 ETOT 6 -86.830656046994 3.421E-04 4.026E-06 2.046E-02 6.297E-02 1.680E-02 ETOT 7 -86.830478514313 1.775E-04 2.809E-06 7.662E-03 2.956E-03 1.718E-02 ETOT 8 -86.830401058826 7.746E-05 7.212E-07 4.680E-03 1.743E-03 1.842E-02 ETOT 9 -86.830354774054 4.628E-05 1.498E-06 2.386E-03 2.694E-03 2.050E-02 ETOT 10 -86.830364565158 -9.791E-06 4.933E-07 1.941E-03 9.012E-04 2.087E-02 ETOT 11 -86.830393992922 -2.943E-05 2.578E-07 1.032E-03 8.686E-04 2.136E-02 ETOT 12 -86.830455533308 -6.154E-05 4.950E-07 7.119E-04 1.089E-03 2.195E-02 ETOT 13 -86.830538465866 -8.293E-05 5.159E-07 3.173E-04 8.665E-04 2.232E-02 ETOT 14 -86.830616762118 -7.830E-05 4.455E-07 1.786E-04 5.102E-04 2.250E-02 ETOT 15 -86.830656345353 -3.958E-05 2.768E-07 1.256E-04 9.285E-05 2.255E-02 ETOT 16 -86.830703374313 -4.703E-05 1.188E-07 5.133E-05 2.740E-04 2.269E-02 At SCF step 16, forces are converged : for the second time, max diff in force= 2.740E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29683220E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.45215427E-05 sigma(3 1)= 8.76432719E-06 sigma(3 3)= -5.23750034E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.95249931 2 1.20000 2.63161275 3 1.90363 0.92789010 4 1.20000 2.59610868 5 1.90363 0.92789010 6 1.20000 2.59610868 7 1.90363 0.91184183 8 1.20000 2.59512871 9 1.41465 4.68802600 10 1.50737 2.79033017 11 1.41465 4.68802600 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809623857429275 Compensation charge over fine fft grid = 1.809637470208568 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33754 0.03746 0.00000 -0.00003 0.00014 0.00000 -0.00090 0.00291 0.03746 38.77943 0.00000 -0.00011 0.00015 0.00000 0.01868 -0.05878 0.00000 0.00000 0.07306 0.00000 0.00000 -0.01881 0.00000 0.00000 -0.00003 -0.00011 0.00000 0.07317 0.00000 0.00000 -0.01955 -0.00002 0.00014 0.00015 0.00000 0.00000 0.07309 0.00000 -0.00002 -0.01903 0.00000 0.00000 -0.01881 0.00000 0.00000 19.81206 0.00000 0.00000 -0.00090 0.01868 0.00000 -0.01955 -0.00002 0.00000 19.67858 0.00361 0.00291 -0.05878 0.00000 -0.00002 -0.01903 0.00000 0.00361 19.77559 Atom # 11 0.64801 -1.86732 0.00263 0.00212 0.00075 -0.01868 -0.01509 -0.00531 -1.86732 5.45088 -0.00712 -0.00574 -0.00204 0.05093 0.04102 0.01460 0.00263 -0.00712 -0.36696 -0.00105 -0.00098 1.27984 0.00560 0.00526 0.00212 -0.00574 -0.00105 -0.36442 0.00027 0.00560 1.26612 -0.00161 0.00075 -0.00204 -0.00098 0.00027 -0.36431 0.00526 -0.00161 1.26589 -0.01868 0.05093 1.27984 0.00560 0.00526 -1.92999 -0.02855 -0.02702 -0.01509 0.04102 0.00560 1.26612 -0.00161 -0.02855 -1.85911 0.00887 -0.00531 0.01460 0.00526 -0.00161 1.26589 -0.02702 0.00887 -1.85956 Augmentation waves occupancies Rhoij: Atom # 1 1.18207 -0.00176 0.00000 0.02881 -0.08557 0.00000 -0.00009 0.00015 -0.00176 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.32617 0.00000 0.00000 -0.00193 0.00000 0.00000 0.02881 -0.00008 0.00000 0.46461 0.02657 0.00000 -0.00045 -0.00003 -0.08557 0.00000 0.00000 0.02657 1.08480 0.00000 -0.00003 -0.00169 0.00000 0.00000 -0.00193 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00045 -0.00003 0.00000 0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00003 -0.00169 0.00000 0.00000 0.00000 Atom # 11 2.01119 0.03377 -0.00227 -0.00399 0.01104 -0.01314 -0.01021 -0.00292 0.03377 0.00246 -0.03750 -0.02720 -0.01010 -0.00185 -0.00118 -0.00045 -0.00227 -0.03750 1.88863 0.00978 -0.00453 0.05914 0.00875 0.00844 -0.00399 -0.02720 0.00978 1.92530 0.07598 0.00850 0.03598 0.00051 0.01104 -0.01010 -0.00453 0.07598 1.74172 0.00858 0.00056 0.02929 -0.01314 -0.00185 0.05914 0.00850 0.00858 0.00227 0.00057 0.00044 -0.01021 -0.00118 0.00875 0.03598 0.00056 0.00057 0.00108 0.00010 -0.00292 -0.00045 0.00844 0.00051 0.02929 0.00044 0.00010 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.54338136439409E+00 4.03216643005897E-16 -7.79726982889757E-02 6.98886473952153E+00 3.78548620562116E-16 1.21657675403180E-01 8.72409288328375E+00 -3.18155823026959E+00 3.54413947453312E-01 1.21812693702537E+01 -2.99005809980489E+00 1.17279866431057E-02 8.72409288328375E+00 3.18155823026959E+00 3.54413947453312E-01 1.21812693702537E+01 2.99005809980489E+00 1.17279866431057E-02 1.38084985374565E+01 4.95456305460050E-16 1.05647291712634E-02 1.71718284585737E+01 3.84970543349397E-16 -5.99952448314941E-01 8.22045743632536E+00 -2.18903324213005E+00 3.71452417531868E+00 7.67675449756179E+00 -1.42685997519476E-17 2.86292599760460E+00 8.22045743632536E+00 2.18903324213005E+00 3.71452417531868E+00 Reduced coordinates (xred) 1.73143498620329E-01 1.73143498620329E-01 -2.60440902067867E-03 3.41503317860320E-01 3.41503317860320E-01 4.06355499049902E-03 6.95555977686868E-01 1.57030751632770E-01 1.18379753690305E-02 8.48280070351593E-01 3.42169039978945E-01 3.91732938297226E-04 1.57030751632769E-01 6.95555977686868E-01 1.18379753690305E-02 3.42169039978945E-01 8.48280070351593E-01 3.91732938297226E-04 6.74737348763402E-01 6.74737348763402E-01 3.52878335089705E-04 8.39082828312495E-01 8.39082828312495E-01 -2.00393420089017E-02 5.86946696647358E-01 2.16420829686208E-01 1.24070866880552E-01 3.75116307014974E-01 3.75116307014974E-01 9.56261673292782E-02 2.16420829686208E-01 5.86946696647358E-01 1.24070866880552E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.26921E-02 1.12232E-02 (free atoms) -1.19560924272859E-02 4.71304344587394E-19 -6.38574784144474E-03 1.85127566628833E-02 2.77092050042327E-19 2.26920946024926E-02 9.79153430828961E-03 -1.37475976745089E-02 -1.56759749936803E-02 -1.28909703277431E-02 8.93479671877944E-03 -1.20839250504870E-03 9.79153430828961E-03 1.37475976745089E-02 -1.56759749936803E-02 -1.28909703277431E-02 -8.93479671877944E-03 -1.20839250504870E-03 6.47253259895457E-03 -1.21034587657776E-19 -1.17724971187994E-02 1.97526563004170E-03 3.11297746525239E-20 7.34692040615326E-03 -8.49135913125905E-03 1.34514605599161E-02 1.71966996836428E-02 8.17712783683143E-03 -2.76671385704077E-19 -1.25054344182294E-02 -8.49135913125905E-03 -1.34514605599161E-02 1.71966996836428E-02 Reduced forces (fred) 1.22340704200268E-01 1.22340704200268E-01 1.91181180005550E-01 -1.89431764650508E-01 -1.89431764650508E-01 -6.79372491777031E-01 -1.81411426489817E-01 -1.89723041918576E-02 4.69318781674794E-01 1.84692810687851E-01 7.91208721374259E-02 3.61777368542014E-02 -1.89723041918576E-02 -1.81411426489817E-01 4.69318781674794E-01 7.91208721374259E-02 1.84692810687851E-01 3.61777368542014E-02 -6.62301835596504E-02 -6.62301835596504E-02 3.52453611803565E-01 -2.02119036492548E-02 -2.02119036492548E-02 -2.19957465833392E-01 1.66357834013350E-01 7.41781418501806E-03 -5.14847347460574E-01 -8.36724526828256E-02 -8.36724526828256E-02 3.74396823664465E-01 7.41781418501806E-03 1.66357834013350E-01 -5.14847347460574E-01 Scale of Primitive Cell (acell) [bohr] 1.18158187447656E+01 1.18158187447656E+01 2.99387299267828E+01 Real space primitive translations (rprimd) [bohr] 1.02324990329671E+01 -5.90790937238282E+00 0.00000000000000E+00 1.02324990329671E+01 5.90790937238282E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99387299267828E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61975273650131E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18155587938938E+01 1.18155587938938E+01 2.99387299267828E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.29683220359222E-07 0.00000000000000E+00 8.76432719180943E-06 0.00000000000000E+00 -4.45215426525767E-05 0.00000000000000E+00 8.76432719180943E-06 0.00000000000000E+00 -5.23750033804007E-07 Total energy (etotal) [Ha]= -8.68307033743130E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.02679E-02 Relative = 1.18245E-04 --- Iteration: ( 95/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -87.073197396936 -8.707E+01 2.355E-02 8.428E+01 5.194E-01 5.421E-01 ETOT 2 -86.856914307705 2.163E-01 3.129E-04 5.031E+00 4.430E-01 1.048E-01 ETOT 3 -86.844742994191 1.217E-02 3.120E-04 9.513E-01 6.638E-02 5.196E-02 ETOT 4 -86.842072699840 2.670E-03 2.005E-04 1.326E-01 2.885E-02 2.558E-02 ETOT 5 -86.841857546523 2.152E-04 3.399E-05 9.471E-02 1.138E-02 1.420E-02 ETOT 6 -86.841544782832 3.128E-04 5.465E-05 3.583E-02 3.046E-03 1.331E-02 ETOT 7 -86.841300687362 2.441E-04 1.259E-05 8.466E-03 3.344E-03 1.106E-02 ETOT 8 -86.841192694663 1.080E-04 8.791E-06 5.398E-03 2.154E-03 9.602E-03 ETOT 9 -86.841078474394 1.142E-04 6.998E-06 2.490E-03 2.422E-03 7.180E-03 ETOT 10 -86.841027193903 5.128E-05 2.221E-06 1.990E-03 1.148E-03 6.033E-03 ETOT 11 -86.840960841154 6.635E-05 1.899E-06 9.353E-04 1.173E-03 4.859E-03 ETOT 12 -86.840934424826 2.642E-05 1.316E-06 6.945E-04 7.318E-04 4.127E-03 ETOT 13 -86.840912371873 2.205E-05 3.759E-07 3.903E-04 7.392E-04 3.388E-03 ETOT 14 -86.840913536581 -1.165E-06 3.141E-07 2.120E-04 5.391E-04 2.849E-03 ETOT 15 -86.840923075929 -9.539E-06 1.995E-07 1.049E-04 4.610E-04 2.388E-03 ETOT 16 -86.840937174350 -1.410E-05 1.546E-07 5.602E-05 3.102E-04 2.078E-03 At SCF step 16, forces are converged : for the second time, max diff in force= 3.102E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.28726731E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.28142548E-05 sigma(3 1)= 1.88917388E-06 sigma(3 3)= -2.55771082E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90063884 2 1.20000 2.63010145 3 1.90363 0.91485228 4 1.20000 2.59075412 5 1.90363 0.91485228 6 1.20000 2.59075412 7 1.90363 0.91223680 8 1.20000 2.62056804 9 1.41465 4.68149568 10 1.50737 2.82169187 11 1.41465 4.68149568 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810527987636474 Compensation charge over fine fft grid = 1.810486006263293 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33763 0.04021 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00353 0.04021 38.79533 0.00000 -0.00005 0.00044 0.00000 0.01241 -0.07356 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01435 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01493 0.00010 0.00011 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01442 0.00000 0.00000 -0.01435 0.00000 0.00000 19.69742 0.00000 0.00000 -0.00062 0.01241 0.00000 -0.01493 0.00010 0.00000 19.56465 0.01686 0.00353 -0.07356 0.00000 0.00010 -0.01442 0.00000 0.01686 19.65197 Atom # 11 0.64653 -1.86250 0.00265 0.00209 0.00076 -0.01886 -0.01488 -0.00542 -1.86250 5.43499 -0.00718 -0.00567 -0.00207 0.05134 0.04057 0.01485 0.00265 -0.00718 -0.36415 -0.00114 -0.00098 1.26470 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36165 0.00026 0.00605 1.25126 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36147 0.00524 -0.00157 1.25059 -0.01886 0.05134 1.26470 0.00605 0.00524 -1.85026 -0.03078 -0.02691 -0.01488 0.04057 0.00605 1.25126 -0.00157 -0.03078 -1.78113 0.00875 -0.00542 0.01485 0.00524 -0.00157 1.25059 -0.02691 0.00875 -1.77901 Augmentation waves occupancies Rhoij: Atom # 1 1.16806 -0.00156 0.00000 0.01708 -0.11255 0.00000 -0.00005 0.00022 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27408 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01708 -0.00004 0.00000 0.45495 0.10330 0.00000 -0.00042 -0.00015 -0.11255 0.00007 0.00000 0.10330 0.97936 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03330 -0.00875 0.00342 0.00691 -0.01357 -0.00975 -0.00321 0.03330 0.00241 -0.03758 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00875 -0.03758 1.88924 0.01688 -0.00382 0.05860 0.00960 0.00842 0.00342 -0.02732 0.01688 1.90036 0.08610 0.00947 0.03560 0.00085 0.00691 -0.01016 -0.00382 0.08610 1.74691 0.00852 0.00086 0.02903 -0.01357 -0.00186 0.05860 0.00947 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00960 0.03560 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47813260517876E+00 4.18654446346121E-15 -1.88350460710292E-01 6.98610190734915E+00 5.79355039651438E-15 4.07582780363238E-01 8.73333084372099E+00 -3.19984254372839E+00 3.94592501521840E-01 1.20926255054226E+01 -2.96738257444027E+00 -3.17449178074370E-01 8.73333084372099E+00 3.19984254372839E+00 3.94592501521841E-01 1.20926255054226E+01 2.96738257444028E+00 -3.17449178074367E-01 1.37778140918639E+01 -3.10220605463626E-15 -3.16561962309325E-01 1.71599431408972E+01 -6.07215647642482E-15 -4.43522114130231E-01 8.34597350861711E+00 -2.17034664530771E+00 3.91867013961107E+00 7.80492761941637E+00 7.69014452505655E-15 3.03849011386816E+00 8.34597350861710E+00 2.17034664530771E+00 3.91867013961109E+00 Reduced coordinates (xred) 1.69781659955036E-01 1.69781659955037E-01 -6.28477395403306E-03 3.41019769251673E-01 3.41019769251674E-01 1.35999966895716E-02 6.96842602904016E-01 1.55775497611022E-01 1.31665442530330E-02 8.41169768018898E-01 3.39409735170997E-01 -1.05924685215383E-02 1.55775497611022E-01 6.96842602904016E-01 1.31665442530330E-02 3.39409735170997E-01 8.41169768018900E-01 -1.05924685215382E-02 6.72550593265356E-01 6.72550593265355E-01 -1.05628643968086E-02 8.37645933009456E-01 8.37645933009455E-01 -1.47992004925902E-02 5.90894478942629E-01 2.23906678508321E-01 1.30756016921858E-01 3.80989949917483E-01 3.80989949917484E-01 1.01386656848151E-01 2.23906678508321E-01 5.90894478942629E-01 1.30756016921859E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07783E-03 9.55827E-04 (free atoms) 2.91816087258642E-04 -7.14839020619773E-21 -1.05320748325998E-03 3.68917646101337E-04 1.34315196846555E-20 1.64468370198117E-03 5.11887488689495E-04 -1.84468226524583E-04 -2.07782980857216E-03 -1.41865139754442E-04 1.66731687789524E-04 1.27149965240201E-03 5.11887488689495E-04 1.84468226524583E-04 -2.07782980857216E-03 -1.41865139754442E-04 -1.66731687789524E-04 1.27149965240201E-03 5.05100216989979E-04 -1.52590313130731E-20 -9.51140563820424E-04 -3.94786672875480E-04 3.12957559910984E-20 1.36461666928147E-04 -1.09715031693134E-03 4.46496254185983E-04 1.75407368667485E-03 6.83208658518090E-04 -4.01558542876765E-20 -1.67228438283829E-03 -1.09715031693134E-03 -4.46496254185983E-04 1.75407368667485E-03 Reduced forces (fred) -2.98905973730841E-03 -2.98905973730841E-03 3.15639219718072E-02 -3.77880771654216E-03 -3.77880771654216E-03 -4.92900675913846E-02 -6.33417715467538E-03 -4.15230627978696E-03 6.22711659296835E-02 2.43916105228752E-03 4.67076101058952E-04 -3.81059918900044E-02 -4.15230627978696E-03 -6.33417715467538E-03 6.22711659296835E-02 4.67076101058952E-04 2.43916105228752E-03 -3.81059918900044E-02 -5.17371998265587E-03 -5.17371998265587E-03 2.85050448442718E-02 4.04378305460641E-03 4.04378305460641E-03 -4.08966464397930E-03 1.38786193880963E-02 8.59750842872272E-03 -5.25684120735952E-02 -6.99807715380309E-03 -6.99807715380309E-03 5.01172414871173E-02 8.59750842872272E-03 1.38786193880963E-02 -5.25684120735952E-02 Scale of Primitive Cell (acell) [bohr] 1.18278953291594E+01 1.18278953291594E+01 2.99693293804822E+01 Real space primitive translations (rprimd) [bohr] 1.02429573550520E+01 -5.91394766457968E+00 0.00000000000000E+00 1.02429573550520E+01 5.91394766457968E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99693293804822E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63086299755764E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276351125997E+01 1.18276351125997E+01 2.99693293804822E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.28726731069023E-05 0.00000000000000E+00 1.88917387964712E-06 0.00000000000000E+00 -8.28142547896630E-05 0.00000000000000E+00 1.88917387964712E-06 0.00000000000000E+00 -2.55771081942396E-05 Total energy (etotal) [Ha]= -8.68409371743498E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02338E-02 Relative =-1.17852E-04 --- Iteration: ( 96/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841321624796 -8.684E+01 4.538E-06 1.363E-01 2.003E-02 2.167E-02 ETOT 2 -86.841000455943 3.212E-04 1.185E-06 1.362E-02 1.728E-02 4.388E-03 ETOT 3 -86.840977733155 2.272E-05 1.128E-06 2.441E-03 2.527E-03 3.288E-03 ETOT 4 -86.840973051617 4.682E-06 4.646E-07 3.806E-04 1.269E-03 2.217E-03 ETOT 5 -86.840973107544 -5.593E-08 1.779E-07 1.069E-04 4.189E-04 1.798E-03 ETOT 6 -86.840973004964 1.026E-07 1.406E-07 5.015E-05 8.532E-05 1.725E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.532E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51703600E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.59892937E-05 sigma(3 1)= 1.72151369E-06 sigma(3 3)= -9.05872956E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89998814 2 1.20000 2.62977583 3 1.90363 0.91329395 4 1.20000 2.59244382 5 1.90363 0.91329395 6 1.20000 2.59244382 7 1.90363 0.91297378 8 1.20000 2.61620224 9 1.41465 4.68022328 10 1.50737 2.82412329 11 1.41465 4.68022328 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810613674522567 Compensation charge over fine fft grid = 1.810498211865218 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04070 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04070 38.79261 0.00000 -0.00005 0.00046 0.00000 0.01214 -0.07421 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01362 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01419 0.00010 0.00011 0.00046 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01368 0.00000 0.00000 -0.01362 0.00000 0.00000 19.67448 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01419 0.00010 0.00000 19.54175 0.01730 0.00356 -0.07421 0.00000 0.00010 -0.01368 0.00000 0.01730 19.62858 Atom # 11 0.64659 -1.86270 0.00266 0.00209 0.00076 -0.01887 -0.01488 -0.00542 -1.86270 5.43565 -0.00718 -0.00567 -0.00207 0.05136 0.04056 0.01485 0.00266 -0.00718 -0.36426 -0.00114 -0.00098 1.26531 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36176 0.00026 0.00607 1.25186 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36158 0.00524 -0.00157 1.25119 -0.01887 0.05136 1.26531 0.00607 0.00524 -1.85347 -0.03085 -0.02690 -0.01488 0.04056 0.00607 1.25186 -0.00157 -0.03085 -1.78429 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25119 -0.02690 0.00877 -1.78215 Augmentation waves occupancies Rhoij: Atom # 1 1.16762 -0.00155 0.00000 0.01654 -0.11367 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27196 0.00000 0.00000 -0.00177 0.00000 0.00000 0.01654 -0.00004 0.00000 0.45483 0.10565 0.00000 -0.00042 -0.00016 -0.11367 0.00007 0.00000 0.10565 0.97468 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03331 -0.00897 0.00374 0.00678 -0.01358 -0.00974 -0.00322 0.03331 0.00241 -0.03758 -0.02732 -0.01015 -0.00186 -0.00117 -0.00046 -0.00897 -0.03758 1.88933 0.01719 -0.00377 0.05860 0.00963 0.00842 0.00374 -0.02732 0.01719 1.89963 0.08651 0.00950 0.03559 0.00086 0.00678 -0.01015 -0.00377 0.08651 1.74724 0.00851 0.00087 0.02903 -0.01358 -0.00186 0.05860 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47569606333788E+00 3.84210664437818E-15 -1.92544290275833E-01 6.98594843164001E+00 6.38442678361837E-15 4.18380942268377E-01 8.73357669278188E+00 -3.20074697928525E+00 3.96235381110459E-01 1.20894778143997E+01 -2.96646207537170E+00 -3.29568143884437E-01 8.73357669278188E+00 3.20074697928525E+00 3.96235381110460E-01 1.20894778143997E+01 2.96646207537171E+00 -3.29568143884434E-01 1.37764038242651E+01 -5.69405006648161E-15 -3.28636277813270E-01 1.71599162512435E+01 -6.27031729782329E-15 -4.37719781098646E-01 8.35066247434033E+00 -2.16969736325046E+00 3.92597104475777E+00 7.80987378786634E+00 7.19073579908628E-15 3.04494634518529E+00 8.35066247434033E+00 2.16969736325047E+00 3.92597104475779E+00 Reduced coordinates (xred) 1.69655634686083E-01 1.69655634686084E-01 -6.42444293896236E-03 3.40998031316905E-01 3.40998031316907E-01 1.39597205739103E-02 6.96901955029796E-01 1.55704527178288E-01 1.32208106129526E-02 8.40903160992693E-01 3.39319732061764E-01 -1.09963880614281E-02 1.55704527178288E-01 6.96901955029796E-01 1.32208106129526E-02 3.39319732061764E-01 8.40903160992694E-01 -1.09963880614279E-02 6.72453658750853E-01 6.72453658750852E-01 -1.09652953689759E-02 8.37609626881163E-01 8.37609626881162E-01 -1.46049812897324E-02 5.91043779567582E-01 2.24181094136082E-01 1.30994156829747E-01 3.81215465953665E-01 3.81215465953667E-01 1.01597840262211E-01 2.24181094136081E-01 5.91043779567582E-01 1.30994156829748E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72532E-03 7.83486E-04 (free atoms) 6.40579152136890E-04 -2.21211248102767E-20 -9.03038881086101E-04 -2.35631746477351E-04 1.85861067038021E-20 8.83079186454471E-04 4.12128027215732E-04 3.89165946664053E-04 -1.72532210753742E-03 1.27733039575426E-04 -2.13299353935708E-04 1.38145986471759E-03 4.12128027215732E-04 -3.89165946664053E-04 -1.72532210753742E-03 1.27733039575426E-04 2.13299353935708E-04 1.38145986471759E-03 6.29592592581054E-04 5.81485545105544E-20 -7.28322016029581E-04 -8.59837765733814E-04 1.21751876140518E-20 2.12035543835760E-04 -8.22164055035829E-04 1.95986065102964E-05 1.21876502647402E-03 3.89903743982563E-04 3.79939855320069E-20 -1.21355940048294E-03 -8.22164055035829E-04 -1.95986065102965E-05 1.21876502647402E-03 Reduced forces (fred) -6.56169906015250E-03 -6.56169906015250E-03 2.70646003244428E-02 2.41366676427852E-03 2.41366676427852E-03 -2.64663966710705E-02 -1.91998297560968E-03 -6.52318936249377E-03 5.17089067253278E-02 -2.56991265422718E-03 -4.69248214744498E-05 -4.14031553745199E-02 -6.52318936249377E-03 -1.91998297560968E-03 5.17089067253278E-02 -4.69248214744498E-05 -2.56991265422718E-03 -4.14031553745199E-02 -6.44915949767790E-03 -6.44915949767790E-03 2.18282342922216E-02 8.80764951603283E-03 8.80764951603283E-03 -6.35482853361610E-03 8.53765315774911E-03 8.30583320681156E-03 -3.65270964759085E-02 -3.99393427323654E-03 -3.99393427323654E-03 3.63710808382231E-02 8.30583320681156E-03 8.53765315774911E-03 -3.65270964759085E-02 Scale of Primitive Cell (acell) [bohr] 1.18283894732902E+01 1.18283894732902E+01 2.99705814348678E+01 Real space primitive translations (rprimd) [bohr] 1.02433852838693E+01 -5.91419473664510E+00 0.00000000000000E+00 1.02433852838693E+01 5.91419473664510E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99705814348678E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63131808560530E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281292458593E+01 1.18281292458593E+01 2.99705814348678E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.51703600415980E-05 0.00000000000000E+00 1.72151369164987E-06 0.00000000000000E+00 -6.59892937113603E-05 0.00000000000000E+00 1.72151369164987E-06 0.00000000000000E+00 -9.05872956151092E-06 Total energy (etotal) [Ha]= -8.68409730049640E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.58306E-05 Relative =-4.12600E-07 --- Iteration: ( 97/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977141600 -8.684E+01 1.297E-07 5.343E-04 2.047E-03 1.672E-03 ETOT 2 -86.840975533958 1.608E-06 1.063E-08 9.363E-05 1.351E-03 1.330E-03 ETOT 3 -86.840975277603 2.564E-07 7.008E-09 9.858E-06 1.859E-04 1.257E-03 ETOT 4 -86.840975189621 8.798E-08 5.279E-09 6.041E-06 1.139E-04 1.263E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.139E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.04754514E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.76179886E-05 sigma(3 1)= 1.68003205E-06 sigma(3 3)= -1.50354762E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89979408 2 1.20000 2.63093936 3 1.90363 0.91326724 4 1.20000 2.59202677 5 1.90363 0.91326724 6 1.20000 2.59202677 7 1.90363 0.91334085 8 1.20000 2.61595830 9 1.41465 4.67971414 10 1.50737 2.82128160 11 1.41465 4.67971414 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810485858777289 Compensation charge over fine fft grid = 1.810457073854011 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04090 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04090 38.79047 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07409 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01333 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01390 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01339 0.00000 0.00000 -0.01333 0.00000 0.00000 19.66442 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01390 0.00011 0.00000 19.53171 0.01728 0.00355 -0.07409 0.00000 0.00011 -0.01339 0.00000 0.01728 19.61858 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86287 5.43620 -0.00718 -0.00567 -0.00208 0.05135 0.04060 0.01485 0.00266 -0.00718 -0.36434 -0.00114 -0.00098 1.26576 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36184 0.00026 0.00606 1.25232 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36166 0.00524 -0.00157 1.25165 -0.01886 0.05135 1.26576 0.00606 0.00524 -1.85589 -0.03083 -0.02690 -0.01489 0.04060 0.00606 1.25232 -0.00157 -0.03083 -1.78675 0.00878 -0.00543 0.01485 0.00524 -0.00157 1.25165 -0.02690 0.00878 -1.78461 Augmentation waves occupancies Rhoij: Atom # 1 1.16778 -0.00155 0.00000 0.01656 -0.11344 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27216 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45488 0.10552 0.00000 -0.00042 -0.00016 -0.11344 0.00007 0.00000 0.10552 0.97528 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03328 -0.00894 0.00379 0.00680 -0.01358 -0.00974 -0.00322 0.03328 0.00241 -0.03758 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00894 -0.03758 1.88915 0.01715 -0.00377 0.05858 0.00963 0.00842 0.00379 -0.02734 0.01715 1.89953 0.08652 0.00950 0.03558 0.00085 0.00680 -0.01015 -0.00377 0.08652 1.74707 0.00851 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47582131544112E+00 4.35627837932135E-15 -1.92304240184467E-01 6.98588084440316E+00 6.02013615014039E-15 4.17750978362738E-01 8.73362168929416E+00 -3.20059584068197E+00 3.96144654018213E-01 1.20896374848767E+01 -2.96654202225445E+00 -3.28909468116081E-01 8.73362168929416E+00 3.20059584068197E+00 3.96144654018214E-01 1.20896374848767E+01 2.96654202225446E+00 -3.28909468116077E-01 1.37764911073958E+01 -6.09427940330612E-15 -3.27939630757714E-01 1.71597954788719E+01 -7.59503673845729E-15 -4.37937597260285E-01 8.35045419357449E+00 -2.16979538620854E+00 3.92557666534044E+00 7.80956884403852E+00 7.54541628314332E-15 3.04448220179640E+00 8.35045419357448E+00 2.16979538620854E+00 3.92557666534046E+00 Reduced coordinates (xred) 1.69662202786847E-01 1.69662202786848E-01 -6.41645059599168E-03 3.40995645317704E-01 3.40995645317705E-01 1.39387384881398E-02 6.96893239822958E-01 1.55719918126203E-01 1.32178188007495E-02 8.40919965416834E-01 3.39321675582659E-01 -1.09744400367684E-02 1.55719918126203E-01 6.96893239822959E-01 1.32178188007495E-02 3.39321675582659E-01 8.40919965416836E-01 -1.09744400367683E-02 6.72459719828133E-01 6.72459719828132E-01 -1.09420803056978E-02 8.37605974560205E-01 8.37605974560204E-01 -1.46122880819083E-02 5.91043482671534E-01 2.24163240676792E-01 1.30981348667991E-01 3.81201601765005E-01 3.81201601765007E-01 1.01582625632508E-01 2.24163240676791E-01 5.91043482671535E-01 1.30981348667992E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26349E-03 6.39885E-04 (free atoms) 7.16952453004728E-04 5.04392032618133E-20 -7.19033578457540E-04 -2.67686331619013E-04 6.98432906680181E-21 4.76834108670601E-04 2.77468641065519E-04 3.61665318693356E-04 -1.24918972831404E-03 1.75437846166343E-04 -2.09869257650920E-04 1.26348868695004E-03 2.77468641065519E-04 -3.61665318693356E-04 -1.24918972831404E-03 1.75437846166343E-04 2.09869257650920E-04 1.26348868695004E-03 6.57816732860291E-04 -4.44980146420252E-20 -5.17097365082105E-04 -8.06957656709256E-04 3.02858985187603E-20 -1.30329880911436E-04 -8.43243604630911E-04 8.17404208581983E-05 8.67394903924102E-04 4.80549037261348E-04 4.76694294279544E-21 -8.73761009339728E-04 -8.43243604630911E-04 -8.17404208581984E-05 8.67394903924102E-04 Reduced forces (fred) -7.34400054160095E-03 -7.34400054160095E-03 2.15497967145222E-02 2.74200688783506E-03 2.74200688783506E-03 -1.42909572185002E-02 -7.03257187298301E-04 -4.98116398100201E-03 3.74388422315195E-02 -3.03827697516186E-03 -5.55868304244645E-04 -3.78673891882503E-02 -4.98116398100201E-03 -7.03257187298301E-04 3.74388422315195E-02 -5.55868304244645E-04 -3.03827697516186E-03 -3.78673891882503E-02 -6.73825219811095E-03 -6.73825219811095E-03 1.54976671924543E-02 8.26595605201553E-03 8.26595605201553E-03 3.90605185017124E-03 9.12107347406385E-03 8.15421852935193E-03 -2.59962599950827E-02 -4.92243575584765E-03 -4.92243575584765E-03 2.61870553649794E-02 8.15421852935193E-03 9.12107347406386E-03 -2.59962599950827E-02 Scale of Primitive Cell (acell) [bohr] 1.18283578009613E+01 1.18283578009613E+01 2.99705011840344E+01 Real space primitive translations (rprimd) [bohr] 1.02433578556325E+01 -5.91417890048064E+00 0.00000000000000E+00 1.02433578556325E+01 5.91417890048064E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99705011840344E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63128891544825E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280975742271E+01 1.18280975742271E+01 2.99705011840344E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.04754514312892E-06 0.00000000000000E+00 1.68003205231335E-06 0.00000000000000E+00 -5.76179886049684E-05 0.00000000000000E+00 1.68003205231335E-06 0.00000000000000E+00 -1.50354762113834E-06 Total energy (etotal) [Ha]= -8.68409751896206E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.18466E-06 Relative =-2.51570E-08 --- Iteration: ( 98/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977186774 -8.684E+01 2.220E-08 1.023E-03 1.918E-03 2.831E-03 ETOT 2 -86.840974948420 2.238E-06 2.106E-09 1.869E-04 1.293E-03 1.601E-03 ETOT 3 -86.840974635428 3.130E-07 1.451E-08 1.541E-05 2.745E-04 1.684E-03 ETOT 4 -86.840974580455 5.497E-08 4.785E-09 7.248E-06 1.531E-04 1.544E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.531E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.79061954E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.90604364E-05 sigma(3 1)= 1.77204978E-06 sigma(3 3)= -2.86683786E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90015926 2 1.20000 2.62955327 3 1.90363 0.91346400 4 1.20000 2.59251823 5 1.90363 0.91346400 6 1.20000 2.59251823 7 1.90363 0.91310131 8 1.20000 2.61486630 9 1.41465 4.67904703 10 1.50737 2.82085110 11 1.41465 4.67904703 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810464043203742 Compensation charge over fine fft grid = 1.810419205684328 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04086 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04086 38.79101 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07419 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01339 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01396 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01346 0.00000 0.00000 -0.01339 0.00000 0.00000 19.66672 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01396 0.00011 0.00000 19.53401 0.01730 0.00356 -0.07419 0.00000 0.00011 -0.01346 0.00000 0.01730 19.62084 Atom # 11 0.64664 -1.86284 0.00265 0.00209 0.00076 -0.01885 -0.01489 -0.00542 -1.86284 5.43612 -0.00718 -0.00567 -0.00207 0.05133 0.04059 0.01485 0.00265 -0.00718 -0.36433 -0.00114 -0.00098 1.26569 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36183 0.00026 0.00606 1.25226 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36165 0.00524 -0.00157 1.25158 -0.01885 0.05133 1.26569 0.00606 0.00524 -1.85549 -0.03084 -0.02690 -0.01489 0.04059 0.00606 1.25226 -0.00157 -0.03084 -1.78640 0.00877 -0.00542 0.01485 0.00524 -0.00157 1.25158 -0.02690 0.00877 -1.78425 Augmentation waves occupancies Rhoij: Atom # 1 1.16773 -0.00155 0.00000 0.01656 -0.11359 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27216 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45491 0.10564 0.00000 -0.00042 -0.00016 -0.11359 0.00007 0.00000 0.10564 0.97502 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00841 0.03326 -0.00886 0.00382 0.00681 -0.01357 -0.00974 -0.00322 0.03326 0.00241 -0.03757 -0.02734 -0.01015 -0.00186 -0.00117 -0.00046 -0.00886 -0.03757 1.88896 0.01705 -0.00383 0.05856 0.00963 0.00842 0.00382 -0.02734 0.01705 1.89946 0.08652 0.00950 0.03558 0.00086 0.00681 -0.01015 -0.00383 0.08652 1.74711 0.00851 0.00087 0.02901 -0.01357 -0.00186 0.05856 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47563539321595E+00 4.70050998208485E-15 -1.92497971934815E-01 6.98563830566774E+00 7.31905827812936E-15 4.18256689840533E-01 8.73381274230609E+00 -3.20034810243916E+00 3.96206758541581E-01 1.20894241361645E+01 -2.96657497632679E+00 -3.29576747411821E-01 8.73381274230609E+00 3.20034810243916E+00 3.96206758541581E-01 1.20894241361645E+01 2.96657497632680E+00 -3.29576747411817E-01 1.37764417724479E+01 -6.08351521199399E-15 -3.28512020211958E-01 1.71594425554132E+01 -8.43321962643269E-15 -4.37306243312375E-01 8.35084813651794E+00 -2.16992697203077E+00 3.92597982700689E+00 7.80974725868907E+00 6.38242419853275E-15 3.04452415788212E+00 8.35084813651793E+00 2.16992697203078E+00 3.92597982700692E+00 Reduced coordinates (xred) 1.69652984005446E-01 1.69652984005447E-01 -6.42290924341772E-03 3.40983518021634E-01 3.40983518021635E-01 1.39556003229361E-02 6.96881031542624E-01 1.55750056499098E-01 1.32198798052949E-02 8.40911626039198E-01 3.39308188508151E-01 -1.09966952695156E-02 1.55750056499098E-01 6.96881031542625E-01 1.32198798052949E-02 3.39308188508151E-01 8.40911626039200E-01 -1.09966952695155E-02 6.72456742797314E-01 6.72456742797313E-01 -1.09611694605682E-02 8.37588039032555E-01 8.37588039032553E-01 -1.45912098924682E-02 5.91073336429003E-01 2.24171155615195E-01 1.30994689798046E-01 3.81209988064657E-01 3.81209988064658E-01 1.01583939606862E-01 2.24171155615194E-01 5.91073336429004E-01 1.30994689798047E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54429E-03 7.00341E-04 (free atoms) 6.73935618490466E-04 2.38794283599574E-20 -8.58924723972290E-04 -2.22376048693681E-04 1.26942029908238E-20 6.72302514072622E-04 2.51346693838708E-04 2.69971217283716E-04 -1.54428994078906E-03 2.11581817935289E-04 -1.82491972555485E-04 1.40521123723973E-03 2.51346693838708E-04 -2.69971217283716E-04 -1.54428994078906E-03 2.11581817935289E-04 1.82491972555485E-04 1.40521123723973E-03 5.45681199154185E-04 -1.52573703999178E-20 -6.48132239721531E-04 -6.61827349899731E-04 -4.00949861575016E-20 6.79754380622083E-05 -8.80861659354555E-04 2.37710464267617E-04 9.11854680088652E-04 5.00452876109876E-04 9.21467724842058E-21 -7.78772941519657E-04 -8.80861659354555E-04 -2.37710464267617E-04 9.11854680088652E-04 Reduced forces (fred) -6.90336955198841E-03 -6.90336955198841E-03 2.57424262344639E-02 2.27787937233824E-03 2.27787937233824E-03 -2.01492603399753E-02 -9.77976881175413E-04 -4.17129573666185E-03 4.62831826536983E-02 -3.24660119702073E-03 -1.08801902370734E-03 -4.21149206780203E-02 -4.17129573666185E-03 -9.77976881175413E-04 4.62831826536983E-02 -1.08801902370734E-03 -3.24660119702073E-03 -4.21149206780203E-02 -5.58961252674437E-03 -5.58961252674437E-03 1.94248644910909E-02 6.77934011887460E-03 6.77934011887460E-03 -2.03725967041580E-03 1.04288522329020E-02 7.61712542983886E-03 -2.73287648889358E-02 -5.12632223665563E-03 -5.12632223665563E-03 2.33402351113518E-02 7.61712542983886E-03 1.04288522329020E-02 -2.73287648889358E-02 Scale of Primitive Cell (acell) [bohr] 1.18283678075598E+01 1.18283678075598E+01 2.99705265385915E+01 Real space primitive translations (rprimd) [bohr] 1.02433665213468E+01 -5.91418390377991E+00 0.00000000000000E+00 1.02433665213468E+01 5.91418390377991E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99705265385915E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63129813149035E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281075806055E+01 1.18281075806055E+01 2.99705265385915E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.79061954186109E-06 0.00000000000000E+00 1.77204977589653E-06 0.00000000000000E+00 -5.90604364113393E-05 0.00000000000000E+00 1.77204977589653E-06 0.00000000000000E+00 -2.86683786316026E-06 Total energy (etotal) [Ha]= -8.68409745804551E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.09165E-07 Relative = 7.01472E-09 --- Iteration: ( 99/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.876647796010 -8.688E+01 2.006E+00 1.374E+01 2.381E-01 2.380E-01 ETOT 2 -86.840855980335 3.579E-02 4.445E-04 8.376E-01 1.810E-01 5.701E-02 ETOT 3 -86.838691508128 2.164E-03 1.472E-04 1.378E-01 3.989E-02 1.868E-02 ETOT 4 -86.838276858780 4.146E-04 4.438E-05 2.852E-02 1.103E-02 2.630E-02 ETOT 5 -86.838251039834 2.582E-05 9.791E-06 1.228E-02 3.598E-03 2.714E-02 ETOT 6 -86.838188810327 6.223E-05 1.178E-05 5.045E-03 2.349E-03 2.766E-02 ETOT 7 -86.838168130735 2.068E-05 2.755E-06 1.303E-03 1.436E-03 2.845E-02 ETOT 8 -86.838170355238 -2.225E-06 2.214E-06 6.055E-04 7.187E-04 2.869E-02 ETOT 9 -86.838181388632 -1.103E-05 1.893E-06 3.820E-04 9.282E-04 2.920E-02 ETOT 10 -86.838187819582 -6.431E-06 4.796E-07 1.858E-04 4.768E-04 2.930E-02 ETOT 11 -86.838207661317 -1.984E-05 4.029E-07 1.018E-04 5.784E-04 2.964E-02 ETOT 12 -86.838227701918 -2.004E-05 1.654E-07 5.048E-05 5.404E-04 2.991E-02 ETOT 13 -86.838244362997 -1.666E-05 9.991E-08 2.693E-05 2.696E-04 3.003E-02 ETOT 14 -86.838253455420 -9.092E-06 6.795E-08 1.807E-05 1.237E-04 3.011E-02 At SCF step 14, forces are converged : for the second time, max diff in force= 1.237E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.87906550E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.20155934E-05 sigma(3 1)= -5.93808692E-06 sigma(3 3)= -3.46319107E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90367865 2 1.20000 2.62213166 3 1.90363 0.91677898 4 1.20000 2.59103470 5 1.90363 0.91677898 6 1.20000 2.59103470 7 1.90363 0.90524069 8 1.20000 2.61417195 9 1.41465 4.70427611 10 1.50737 2.86873325 11 1.41465 4.70427611 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.820889088648158 Compensation charge over fine fft grid = 1.820906850280543 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33757 0.03943 0.00000 -0.00003 0.00011 0.00000 -0.00076 0.00326 0.03943 38.79821 0.00000 -0.00006 0.00040 0.00000 0.01516 -0.06784 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01552 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07307 -0.00001 0.00000 -0.01613 0.00008 0.00011 0.00040 0.00000 -0.00001 0.07298 0.00000 0.00008 -0.01561 0.00000 0.00000 -0.01552 0.00000 0.00000 19.73287 0.00000 0.00000 -0.00076 0.01516 0.00000 -0.01613 0.00008 0.00000 19.60005 0.01388 0.00326 -0.06784 0.00000 0.00008 -0.01561 0.00000 0.01388 19.68992 Atom # 11 0.64692 -1.86376 0.00280 0.00210 0.00076 -0.01986 -0.01492 -0.00543 -1.86376 5.43919 -0.00755 -0.00568 -0.00208 0.05394 0.04058 0.01484 0.00280 -0.00755 -0.36551 -0.00112 -0.00098 1.27183 0.00593 0.00522 0.00210 -0.00568 -0.00112 -0.36273 0.00026 0.00593 1.25692 -0.00155 0.00076 -0.00208 -0.00098 0.00026 -0.36261 0.00522 -0.00155 1.25660 -0.01986 0.05394 1.27183 0.00593 0.00522 -1.88664 -0.03001 -0.02670 -0.01492 0.04058 0.00593 1.25692 -0.00155 -0.03001 -1.81016 0.00865 -0.00543 0.01484 0.00522 -0.00155 1.25660 -0.02670 0.00865 -1.80997 Augmentation waves occupancies Rhoij: Atom # 1 1.17123 -0.00157 0.00000 0.02107 -0.10371 0.00000 -0.00007 0.00020 -0.00157 0.00000 0.00000 -0.00005 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27576 0.00000 0.00000 -0.00179 0.00000 0.00000 0.02107 -0.00005 0.00000 0.45272 0.08626 0.00000 -0.00042 -0.00012 -0.10371 0.00007 0.00000 0.08626 0.99661 0.00000 -0.00012 -0.00149 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00042 -0.00012 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00012 -0.00149 0.00000 0.00000 0.00000 Atom # 11 2.01309 0.03516 -0.01887 -0.00302 0.00511 -0.01478 -0.01008 -0.00330 0.03516 0.00250 -0.03894 -0.02681 -0.01005 -0.00195 -0.00118 -0.00046 -0.01887 -0.03894 1.92073 0.02820 0.00278 0.06104 0.00939 0.00836 -0.00302 -0.02681 0.02820 1.91840 0.08345 0.00923 0.03585 0.00061 0.00511 -0.01005 0.00278 0.08345 1.75416 0.00847 0.00063 0.02977 -0.01478 -0.00195 0.06104 0.00923 0.00847 0.00237 0.00060 0.00044 -0.01008 -0.00118 0.00939 0.03585 0.00063 0.00060 0.00108 0.00010 -0.00330 -0.00046 0.00836 0.00061 0.02977 0.00044 0.00010 0.00072 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.50266534782993E+00 3.16557248072208E-16 -1.63834615828527E-01 7.01977835763525E+00 8.71116590257150E-16 3.43506162879625E-01 8.70783657220589E+00 -3.23389918995862E+00 3.88627984561088E-01 1.21193759949496E+01 -2.96240242429759E+00 -2.32661099835217E-01 8.70783657220589E+00 3.23389918995862E+00 3.88627984561088E-01 1.21193759949496E+01 2.96240242429759E+00 -2.32661099835217E-01 1.37856762820228E+01 -3.55770340744059E-17 -2.44865523962605E-01 1.72064798006391E+01 2.30977240023675E-16 -5.29276548217158E-01 8.29389631274284E+00 -2.15398040442551E+00 3.86865740015924E+00 7.78296005306099E+00 3.55828949307047E-16 3.03341428087851E+00 8.29389631274284E+00 2.15398040442551E+00 3.86865740015924E+00 Reduced coordinates (xred) 1.70996693351376E-01 1.70996693351376E-01 -5.46730206316131E-03 3.42698707416871E-01 3.42698707416871E-01 1.14630961443826E-02 6.98548929769100E-01 1.51667184090538E-01 1.29688501483525E-02 8.42140659322308E-01 3.41171484329875E-01 -7.76410104002561E-03 1.51667184090538E-01 6.98548929769100E-01 1.29688501483525E-02 3.41171484329875E-01 8.42140659322308E-01 -7.76410104002561E-03 6.73003220618511E-01 6.73003220618511E-01 -8.17137317158295E-03 8.40003499606209E-01 8.40003499606209E-01 -1.76624137055333E-02 5.87028730562919E-01 2.22771066815303E-01 1.29100425319715E-01 3.79956490671829E-01 3.79956490671829E-01 1.01227643940813E-01 2.22771066815303E-01 5.87028730562919E-01 1.29100425319715E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.01126E-02 1.02977E-02 (free atoms) 2.98207629498062E-04 3.22292322743085E-19 -1.42730119737439E-03 -1.76337949240647E-03 2.55396254291832E-19 4.99395970679206E-03 1.28924951264515E-02 1.44727835382895E-02 -3.11065152168928E-03 -5.52387923870368E-03 -2.89980049652030E-03 1.84803193492271E-03 1.28924951264515E-02 -1.44727835382895E-02 -3.11065152168928E-03 -5.52387923870368E-03 2.89980049652030E-03 1.84803193492271E-03 6.13819281463949E-03 6.75198273057662E-19 -4.15271604090341E-03 -1.83905840186054E-02 -8.28778119280221E-19 -9.44253537273778E-04 2.73548188587642E-03 -1.83334169953761E-02 1.70840547779395E-02 -6.49063248037427E-03 6.86551564717370E-19 -3.01125593135863E-02 2.73548188587642E-03 1.83334169953761E-02 1.70840547779395E-02 Reduced forces (fred) -3.05421558110194E-03 -3.05421558110194E-03 4.27708841841853E-02 1.80603733384309E-02 1.80603733384309E-02 -1.49650313915952E-01 -4.64612403202173E-02 -2.17626298692563E-01 9.32146040487300E-02 3.94275576045544E-02 7.37225859204217E-02 -5.53786124489055E-02 -2.17626298692563E-01 -4.64612403202173E-02 9.32146040487300E-02 7.37225859204217E-02 3.94275576045544E-02 -5.53786124489055E-02 -6.28668158686454E-02 -6.28668158686454E-02 1.24441384314693E-01 1.88354698871157E-01 1.88354698871157E-01 2.82957505798620E-02 -1.36428336104364E-01 8.03952197704296E-02 -5.11945292029247E-01 6.64764710618991E-02 6.64764710618991E-02 9.02360895696056E-01 8.03952197704296E-02 -1.36428336104364E-01 -5.11945292029247E-01 Scale of Primitive Cell (acell) [bohr] 1.18266854416435E+01 1.18266854416435E+01 2.99662637871145E+01 Real space primitive translations (rprimd) [bohr] 1.02419095924633E+01 -5.91334272082176E+00 0.00000000000000E+00 1.02419095924633E+01 5.91334272082176E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99662637871145E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62974889745420E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264252517017E+01 1.18264252517017E+01 2.99662637871145E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.87906549533491E-06 0.00000000000000E+00 -5.93808691633707E-06 0.00000000000000E+00 -8.20155934235962E-05 0.00000000000000E+00 -5.93808691633707E-06 0.00000000000000E+00 -3.46319107174342E-06 Total energy (etotal) [Ha]= -8.68382534554202E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.72113E-03 Relative = 3.13351E-05 --- Iteration: (100/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.881177024404 -8.688E+01 3.806E-04 1.646E+01 2.319E-01 2.310E-01 ETOT 2 -86.845112266549 3.606E-02 4.452E-05 2.136E+00 1.714E-01 5.954E-02 ETOT 3 -86.841607129561 3.505E-03 1.831E-04 3.001E-01 3.566E-02 2.854E-02 ETOT 4 -86.840964841420 6.423E-04 4.723E-05 8.588E-02 1.590E-02 1.439E-02 ETOT 5 -86.840924818959 4.002E-05 1.076E-05 1.542E-02 4.069E-03 1.032E-02 ETOT 6 -86.840885648854 3.917E-05 9.634E-06 4.967E-03 3.079E-03 7.245E-03 ETOT 7 -86.840877059324 8.590E-06 3.488E-06 3.547E-03 2.341E-03 5.186E-03 ETOT 8 -86.840885981178 -8.922E-06 2.520E-06 9.760E-04 1.234E-03 4.532E-03 ETOT 9 -86.840896686327 -1.071E-05 1.265E-06 3.600E-04 4.859E-04 4.093E-03 ETOT 10 -86.840909742740 -1.306E-05 8.728E-07 1.716E-04 6.846E-04 3.408E-03 ETOT 11 -86.840929621393 -1.988E-05 3.532E-07 8.739E-05 7.983E-04 2.610E-03 ETOT 12 -86.840935388519 -5.767E-06 5.601E-07 6.453E-05 1.891E-04 2.421E-03 ETOT 13 -86.840942049756 -6.661E-06 6.934E-08 5.008E-05 5.616E-05 2.386E-03 At SCF step 13, forces are converged : for the second time, max diff in force= 5.616E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.29807919E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.39489783E-05 sigma(3 1)= 1.69829184E-06 sigma(3 3)= -1.64074106E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89901311 2 1.20000 2.62934302 3 1.90363 0.91402942 4 1.20000 2.59067885 5 1.90363 0.91402942 6 1.20000 2.59067885 7 1.90363 0.91292018 8 1.20000 2.61944469 9 1.41465 4.68107642 10 1.50737 2.82113284 11 1.41465 4.68107642 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810654209347671 Compensation charge over fine fft grid = 1.810599383683209 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33765 0.04050 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00356 0.04050 38.79414 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07417 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01392 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01449 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01398 0.00000 0.00000 -0.01392 0.00000 0.00000 19.68432 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01449 0.00010 0.00000 19.55159 0.01723 0.00356 -0.07417 0.00000 0.00010 -0.01398 0.00000 0.01723 19.63845 Atom # 11 0.64656 -1.86260 0.00266 0.00209 0.00076 -0.01887 -0.01487 -0.00542 -1.86260 5.43533 -0.00718 -0.00566 -0.00207 0.05137 0.04052 0.01485 0.00266 -0.00718 -0.36421 -0.00114 -0.00098 1.26504 0.00606 0.00524 0.00209 -0.00566 -0.00114 -0.36171 0.00026 0.00606 1.25159 -0.00157 0.00076 -0.00207 -0.00098 0.00026 -0.36153 0.00524 -0.00157 1.25091 -0.01887 0.05137 1.26504 0.00606 0.00524 -1.85203 -0.03084 -0.02691 -0.01487 0.04052 0.00606 1.25159 -0.00157 -0.03084 -1.78286 0.00876 -0.00542 0.01485 0.00524 -0.00157 1.25091 -0.02691 0.00876 -1.78071 Augmentation waves occupancies Rhoij: Atom # 1 1.16764 -0.00155 0.00000 0.01676 -0.11352 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27227 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45480 0.10522 0.00000 -0.00042 -0.00016 -0.11352 0.00007 0.00000 0.10522 0.97526 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03331 -0.00899 0.00361 0.00677 -0.01359 -0.00973 -0.00322 0.03331 0.00241 -0.03759 -0.02728 -0.01015 -0.00186 -0.00116 -0.00046 -0.00899 -0.03759 1.88952 0.01720 -0.00377 0.05860 0.00963 0.00842 0.00361 -0.02728 0.01720 1.89990 0.08641 0.00950 0.03560 0.00085 0.00677 -0.01015 -0.00377 0.08641 1.74732 0.00851 0.00087 0.02904 -0.01359 -0.00186 0.05860 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00973 -0.00116 0.00963 0.03560 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47610894240882E+00 3.37471198722047E-16 -1.91861188737854E-01 6.98614401061030E+00 8.09751925903400E-16 4.16647255863874E-01 8.73344478661565E+00 -3.20070067870235E+00 3.95876422571006E-01 1.20900326479361E+01 -2.96656386455288E+00 -3.27564375661478E-01 8.73344478661565E+00 3.20070067870235E+00 3.95876422571006E-01 1.20900326479361E+01 2.96656386455288E+00 -3.27564375661478E-01 1.37764485273302E+01 6.65129988049418E-16 -3.26625181330824E-01 1.71601625766727E+01 3.59972499701026E-16 -4.38846436029379E-01 8.34985568189388E+00 -2.16966458121781E+00 3.92480944387515E+00 7.80902857811993E+00 3.06775261703001E-16 3.04407648886781E+00 8.34985568189388E+00 2.16966458121781E+00 3.92480944387515E+00 Reduced coordinates (xred) 1.69676913663234E-01 1.69676913663234E-01 -6.40169300180311E-03 3.41009839957953E-01 3.41009839957953E-01 1.39019665187657E-02 6.96896224833812E-01 1.55703035771825E-01 1.32089212029970E-02 8.40944427309783E-01 3.39340460060858E-01 -1.09296027253184E-02 1.55703035771825E-01 6.96896224833812E-01 1.32089212029970E-02 3.39340460060858E-01 8.40944427309783E-01 -1.09296027253184E-02 6.72460301470862E-01 6.72460301470862E-01 -1.08982653099014E-02 8.37627206801941E-01 8.37627206801941E-01 -1.46426704477164E-02 5.91005547309245E-01 2.24145971305355E-01 1.30956267474168E-01 3.81176738070008E-01 3.81176738070008E-01 1.01569490337957E-01 2.24145971305355E-01 5.91005547309245E-01 1.30956267474168E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.38563E-03 1.04099E-03 (free atoms) 6.07766294974887E-04 3.95032181791997E-20 -1.31115354873475E-03 -1.38037703649912E-04 9.77307930935539E-22 1.32013154508319E-03 4.09214056541295E-04 2.96910438237117E-04 -2.38563194174172E-03 8.80857374582808E-05 -1.96366858824493E-04 1.79290405156432E-03 4.09214056541295E-04 -2.96910438237118E-04 -2.38563194174172E-03 8.80857374582808E-05 1.96366858824493E-04 1.79290405156432E-03 7.67198563624693E-04 5.26756060686655E-20 -1.11275290155100E-03 -9.35633410074110E-04 1.07242163225166E-21 4.09511161348539E-04 -8.19106978934476E-04 -5.36835188092705E-05 1.78001779370262E-03 3.42320624994243E-04 -2.01269168053833E-20 -1.68031606319643E-03 -8.19106978934476E-04 5.36835188092705E-05 1.78001779370262E-03 Reduced forces (fred) -6.22554302540529E-03 -6.22554302540529E-03 3.92957735410385E-02 1.41396400278529E-03 1.41396400278529E-03 -3.95648475268437E-02 -2.43573493642492E-03 -5.94768394238517E-03 7.14983021061213E-02 -2.06363430078023E-03 2.59053977701466E-04 -5.37340204425856E-02 -5.94768394238518E-03 -2.43573493642492E-03 7.14983021061213E-02 2.59053977701466E-04 -2.06363430078023E-03 -5.37340204425856E-02 -7.85865834674498E-03 -7.85865834674498E-03 3.33496302310872E-02 9.58398992932592E-03 9.58398992932592E-03 -1.22732061964890E-02 8.07288003883174E-03 8.70786539548700E-03 -5.33478143638139E-02 -3.50649879239083E-03 -3.50649879239083E-03 5.03597153517630E-02 8.70786539548700E-03 8.07288003883174E-03 -5.33478143638139E-02 Scale of Primitive Cell (acell) [bohr] 1.18283110112672E+01 1.18283110112672E+01 2.99703826290662E+01 Real space primitive translations (rprimd) [bohr] 1.02433173357574E+01 -5.91415550563359E+00 0.00000000000000E+00 1.02433173357574E+01 5.91415550563359E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99703826290662E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63124582251135E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280507855624E+01 1.18280507855624E+01 2.99703826290662E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.29807919195069E-05 0.00000000000000E+00 1.69829183596945E-06 0.00000000000000E+00 -7.39489782820512E-05 0.00000000000000E+00 1.69829183596945E-06 0.00000000000000E+00 -1.64074105808760E-05 Total energy (etotal) [Ha]= -8.68409420497563E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.68859E-03 Relative =-3.09605E-05 --- Iteration: (101/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840991715251 -8.684E+01 2.479E-07 7.556E-03 3.577E-03 3.714E-03 ETOT 2 -86.840975912145 1.580E-05 7.444E-08 8.205E-04 2.999E-03 1.069E-03 ETOT 3 -86.840974503257 1.409E-06 6.774E-08 1.626E-04 6.742E-04 1.331E-03 ETOT 4 -86.840974223304 2.800E-07 2.573E-08 2.890E-05 2.800E-04 1.243E-03 ETOT 5 -86.840974206120 1.718E-08 3.624E-09 7.236E-06 6.687E-05 1.225E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.687E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.46098383E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.85095159E-05 sigma(3 1)= 1.80854172E-06 sigma(3 3)= -2.55477890E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90024669 2 1.20000 2.62962571 3 1.90363 0.91344985 4 1.20000 2.59263245 5 1.90363 0.91344985 6 1.20000 2.59263245 7 1.90363 0.91314709 8 1.20000 2.61497044 9 1.41465 4.67842968 10 1.50737 2.82044888 11 1.41465 4.67842968 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810360838000072 Compensation charge over fine fft grid = 1.810326387836822 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04088 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00356 0.04088 38.79068 0.00000 -0.00005 0.00045 0.00000 0.01208 -0.07415 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01336 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01393 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01342 0.00000 0.00000 -0.01336 0.00000 0.00000 19.66549 0.00000 0.00000 -0.00061 0.01208 0.00000 -0.01393 0.00011 0.00000 19.53278 0.01730 0.00356 -0.07415 0.00000 0.00011 -0.01342 0.00000 0.01730 19.61962 Atom # 11 0.64664 -1.86284 0.00265 0.00209 0.00076 -0.01885 -0.01489 -0.00543 -1.86284 5.43610 -0.00718 -0.00567 -0.00208 0.05131 0.04060 0.01486 0.00265 -0.00718 -0.36432 -0.00114 -0.00098 1.26563 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36182 0.00026 0.00606 1.25221 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36164 0.00524 -0.00157 1.25153 -0.01885 0.05131 1.26563 0.00606 0.00524 -1.85519 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25221 -0.00157 -0.03084 -1.78615 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25153 -0.02691 0.00877 -1.78399 Augmentation waves occupancies Rhoij: Atom # 1 1.16775 -0.00155 0.00000 0.01647 -0.11357 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27228 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01647 -0.00004 0.00000 0.45493 0.10564 0.00000 -0.00042 -0.00016 -0.11357 0.00007 0.00000 0.10564 0.97518 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00838 0.03325 -0.00879 0.00388 0.00684 -0.01356 -0.00974 -0.00322 0.03325 0.00241 -0.03756 -0.02735 -0.01016 -0.00186 -0.00117 -0.00046 -0.00879 -0.03756 1.88872 0.01698 -0.00388 0.05854 0.00963 0.00842 0.00388 -0.02735 0.01698 1.89926 0.08654 0.00950 0.03557 0.00086 0.00684 -0.01016 -0.00388 0.08654 1.74696 0.00852 0.00087 0.02901 -0.01356 -0.00186 0.05854 0.00950 0.00852 0.00223 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47553637059583E+00 -6.59507154803710E-17 -1.92569108799637E-01 6.98540501734748E+00 9.58644967752022E-16 4.18164462686692E-01 8.73381777976795E+00 -3.20016249931374E+00 3.96028125643290E-01 1.20894164566391E+01 -2.96666288069818E+00 -3.29588260222096E-01 8.73381777976796E+00 3.20016249931374E+00 3.96028125643290E-01 1.20894164566391E+01 2.96666288069818E+00 -3.29588260222096E-01 1.37763855828169E+01 1.99908813888531E-16 -3.28386984898258E-01 1.71591798505756E+01 8.79408047899467E-16 -4.36909891049443E-01 8.35117634507603E+00 -2.17001562152395E+00 3.92605391332862E+00 7.80962614746713E+00 -7.49878464803018E-16 3.04438643424004E+00 8.35117634507603E+00 2.17001562152395E+00 3.92605391332862E+00 Reduced coordinates (xred) 1.69648341650541E-01 1.69648341650541E-01 -6.42529004360102E-03 3.40972514912052E-01 3.40972514912053E-01 1.39525387817220E-02 6.96866371244017E-01 1.55766169247356E-01 1.32139344079813E-02 8.40919630317137E-01 3.39300764292045E-01 -1.09970917978139E-02 1.55766169247356E-01 6.96866371244017E-01 1.32139344079813E-02 3.39300764292045E-01 8.40919630317137E-01 -1.09970917978139E-02 6.72454757727836E-01 6.72454757727836E-01 -1.09570098634580E-02 8.37576159571156E-01 8.37576159571156E-01 -1.45780015829626E-02 5.91097517618875E-01 2.24179934091689E-01 1.30997309366988E-01 3.81204505882172E-01 3.81204505882172E-01 1.01579458754983E-01 2.24179934091688E-01 5.91097517618875E-01 1.30997309366988E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22483E-03 5.98513E-04 (free atoms) 6.96994022080182E-04 -1.91845269907059E-20 -6.63173194323607E-04 -2.11767413467291E-04 1.13018222427616E-21 5.02439468329882E-04 2.10366111426010E-04 2.23297987011398E-04 -1.22483336795391E-03 2.03076483589867E-04 -1.45488223451137E-04 1.18108455656274E-03 2.10366111426010E-04 -2.23297987011398E-04 -1.22483336795391E-03 2.03076483589867E-04 1.45488223451137E-04 1.18108455656274E-03 5.36396053003186E-04 -1.32707237696851E-20 -4.74335923858383E-04 -5.87350637694131E-04 4.20176974134881E-21 -9.04503325705015E-05 -9.51106759342939E-04 3.46742584017819E-04 6.68515361573436E-04 6.41056304732179E-04 -1.01991996967286E-20 -5.24013117941910E-04 -9.51106759342939E-04 -3.46742584017819E-04 6.68515361573436E-04 Reduced forces (fred) -7.13955718711802E-03 -7.13955718711802E-03 1.98756274260162E-02 2.16920878934578E-03 2.16920878934578E-03 -1.50583584531576E-02 -8.34230882538468E-04 -3.47547862766694E-03 3.67088595992397E-02 -2.94062764935603E-03 -1.21974136965370E-03 -3.53976861637257E-02 -3.47547862766694E-03 -8.34230882538468E-04 3.67088595992397E-02 -1.21974136965370E-03 -2.94062764935603E-03 -3.53976861637257E-02 -5.49449518079234E-03 -5.49449518079234E-03 1.42160813767511E-02 6.01644107964110E-03 6.01644107964110E-03 2.71084103838687E-03 1.17932212584493E-02 7.69182706123987E-03 -2.00357348109556E-02 -6.56656729155049E-03 -6.56656729155049E-03 1.57049313628866E-02 7.69182706123987E-03 1.17932212584493E-02 -2.00357348109556E-02 Scale of Primitive Cell (acell) [bohr] 1.18283544803906E+01 1.18283544803906E+01 2.99704927704263E+01 Real space primitive translations (rprimd) [bohr] 1.02433549800183E+01 -5.91417724019532E+00 0.00000000000000E+00 1.02433549800183E+01 5.91417724019532E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99704927704263E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63128585721781E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280942537296E+01 1.18280942537296E+01 2.99704927704263E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.46098382670093E-06 0.00000000000000E+00 1.80854172468369E-06 0.00000000000000E+00 -5.85095158590239E-05 0.00000000000000E+00 1.80854172468369E-06 0.00000000000000E+00 -2.55477890221320E-06 Total energy (etotal) [Ha]= -8.68409742061203E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.21564E-05 Relative =-3.70290E-07 --- Iteration: (102/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840980534146 -8.684E+01 6.522E-08 1.758E-03 2.276E-03 2.773E-03 ETOT 2 -86.840975939817 4.594E-06 1.315E-09 9.905E-05 1.823E-03 1.681E-03 ETOT 3 -86.840975682916 2.569E-07 1.024E-08 1.568E-05 4.013E-04 1.369E-03 ETOT 4 -86.840975641188 4.173E-08 1.717E-09 4.119E-06 6.656E-05 1.356E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.656E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.30720437E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.77990454E-05 sigma(3 1)= 1.72320027E-06 sigma(3 3)= -1.60115411E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89991811 2 1.20000 2.62812489 3 1.90363 0.91341385 4 1.20000 2.59203356 5 1.90363 0.91341385 6 1.20000 2.59203356 7 1.90363 0.91324032 8 1.20000 2.61590652 9 1.41465 4.68044703 10 1.50737 2.82055310 11 1.41465 4.68044703 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810448148498492 Compensation charge over fine fft grid = 1.810425829194638 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04088 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04088 38.79059 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07409 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01336 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01393 0.00011 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00011 -0.01343 0.00000 0.00000 -0.01336 0.00000 0.00000 19.66548 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01393 0.00011 0.00000 19.53276 0.01726 0.00355 -0.07409 0.00000 0.00011 -0.01343 0.00000 0.01726 19.61964 Atom # 11 0.64665 -1.86287 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86287 5.43621 -0.00718 -0.00567 -0.00208 0.05134 0.04059 0.01486 0.00265 -0.00718 -0.36434 -0.00114 -0.00098 1.26576 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36184 0.00026 0.00606 1.25233 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36166 0.00524 -0.00157 1.25165 -0.01886 0.05134 1.26576 0.00606 0.00524 -1.85587 -0.03084 -0.02691 -0.01489 0.04059 0.00606 1.25233 -0.00157 -0.03084 -1.78676 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25165 -0.02691 0.00877 -1.78463 Augmentation waves occupancies Rhoij: Atom # 1 1.16778 -0.00155 0.00000 0.01661 -0.11345 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27236 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01661 -0.00004 0.00000 0.45491 0.10540 0.00000 -0.00042 -0.00016 -0.11345 0.00007 0.00000 0.10540 0.97546 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00016 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00846 0.03328 -0.00889 0.00380 0.00682 -0.01357 -0.00974 -0.00322 0.03328 0.00241 -0.03758 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00889 -0.03758 1.88908 0.01709 -0.00382 0.05857 0.00962 0.00842 0.00380 -0.02734 0.01709 1.89950 0.08651 0.00950 0.03558 0.00086 0.00682 -0.01016 -0.00382 0.08651 1.74703 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47585743630326E+00 5.27603298612810E-16 -1.92195190289602E-01 6.98574313707986E+00 4.43331415515266E-16 4.17233078806021E-01 8.73357726555452E+00 -3.20041880222084E+00 3.95892205909005E-01 1.20897788764726E+01 -2.96663828948492E+00 -3.28414054087567E-01 8.73357726555452E+00 3.20041880222084E+00 3.95892205909005E-01 1.20897788764726E+01 2.96663828948492E+00 -3.28414054087567E-01 1.37764286732032E+01 -2.01295169673105E-15 -3.27342232861105E-01 1.71596552301301E+01 1.60625084648312E-15 -4.37896496831609E-01 8.35052146932510E+00 -2.16984050832252E+00 3.92534383814711E+00 7.80926963483082E+00 2.41077713439459E-16 3.04420545618554E+00 8.35052146932510E+00 2.16984050832252E+00 3.92534383814711E+00 Reduced coordinates (xred) 1.69664399712402E-01 1.69664399712402E-01 -6.41282841771842E-03 3.40989795357729E-01 3.40989795357729E-01 1.39214937717625E-02 6.96877885859853E-01 1.55733115170231E-01 1.32094293545068E-02 8.40937155788674E-01 3.39321306085391E-01 -1.09579379986430E-02 1.55733115170231E-01 6.96877885859853E-01 1.32094293545068E-02 3.39321306085391E-01 8.40937155788673E-01 -1.09579379986430E-02 6.72458391592047E-01 6.72458391592046E-01 -1.09221753679060E-02 8.37601270260440E-01 8.37601270260440E-01 -1.46109540757483E-02 5.91052092457275E-01 2.24163282938208E-01 1.30973914990564E-01 3.81187971332626E-01 3.81187971332626E-01 1.01573651397749E-01 2.24163282938208E-01 5.91052092457275E-01 1.30973914990564E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35572E-03 6.72061E-04 (free atoms) 6.62613394261303E-04 3.52388852118194E-20 -8.19929071053632E-04 -2.07098405034552E-04 -1.86481907881475E-20 6.53957565943732E-04 2.92702464468384E-04 2.48030018243103E-04 -1.35571769230466E-03 1.37381697132480E-04 -1.63588912933477E-04 1.34333550923402E-03 2.92702464468384E-04 -2.48030018243103E-04 -1.35571769230466E-03 1.37381697132480E-04 1.63588912933477E-04 1.34333550923402E-03 6.71970532743277E-04 4.93206514520291E-21 -6.13640949316209E-04 -7.68018018636274E-04 -2.16362746799992E-20 -7.56402800355176E-05 -8.92565069275494E-04 1.82592672264131E-04 8.69352471237652E-04 5.65494312015507E-04 2.14284820175612E-23 -8.58687841872388E-04 -8.92565069275494E-04 -1.82592672264131E-04 8.69352471237652E-04 Reduced forces (fred) -6.78736876369278E-03 -6.78736876369278E-03 2.45736223660255E-02 2.12137765024984E-03 2.12137765024984E-03 -1.95993858935334E-02 -1.53135827288313E-03 -4.46513857307454E-03 4.06314348176772E-02 -2.37473791213511E-03 -4.39754664972009E-04 -4.02603355341087E-02 -4.46513857307454E-03 -1.53135827288313E-03 4.06314348176772E-02 -4.39754664972009E-04 -2.37473791213511E-03 -4.02603355341087E-02 -6.88321703660749E-03 -6.88321703660749E-03 1.83910797765086E-02 7.86706329028626E-03 7.86706329028626E-03 2.26697130626760E-03 1.02227230066819E-02 8.06295706930743E-03 -2.60548626525864E-02 -5.79254579316032E-03 -5.79254579316032E-03 2.57352391827674E-02 8.06295706930743E-03 1.02227230066819E-02 -2.60548626525864E-02 Scale of Primitive Cell (acell) [bohr] 1.18283275587873E+01 1.18283275587873E+01 2.99704245569043E+01 Real space primitive translations (rprimd) [bohr] 1.02433316659098E+01 -5.91416377939365E+00 0.00000000000000E+00 1.02433316659098E+01 5.91416377939365E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99704245569043E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63126106260708E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18280673327185E+01 1.18280673327185E+01 2.99704245569043E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.30720437403459E-06 0.00000000000000E+00 1.72320026888615E-06 0.00000000000000E+00 -5.77990454131470E-05 0.00000000000000E+00 1.72320026888615E-06 0.00000000000000E+00 -1.60115410708700E-06 Total energy (etotal) [Ha]= -8.68409756411882E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.43507E-06 Relative =-1.65252E-08 --- Iteration: (103/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841024302125 -8.684E+01 6.337E-07 1.702E-02 7.741E-03 7.817E-03 ETOT 2 -86.840979075470 4.523E-05 2.123E-08 8.784E-04 6.004E-03 2.295E-03 ETOT 3 -86.840976380312 2.695E-06 6.907E-08 1.531E-04 1.268E-03 1.424E-03 ETOT 4 -86.840975991004 3.893E-07 2.066E-08 2.811E-05 3.052E-04 1.571E-03 ETOT 5 -86.840975937383 5.362E-08 9.849E-09 1.234E-05 1.109E-04 1.584E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.109E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.00161540E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.64304017E-05 sigma(3 1)= 1.55219392E-06 sigma(3 3)= 1.91432730E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941418 2 1.20000 2.63198443 3 1.90363 0.91424997 4 1.20000 2.59193658 5 1.90363 0.91424997 6 1.20000 2.59193658 7 1.90363 0.91315242 8 1.20000 2.62351972 9 1.41465 4.68011146 10 1.50737 2.82270444 11 1.41465 4.68011146 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810717308212363 Compensation charge over fine fft grid = 1.810743989701846 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04087 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04087 38.79025 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01337 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01395 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01344 0.00000 0.00000 -0.01337 0.00000 0.00000 19.66543 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01395 0.00010 0.00000 19.53269 0.01711 0.00354 -0.07383 0.00000 0.00010 -0.01344 0.00000 0.01711 19.61972 Atom # 11 0.64667 -1.86294 0.00266 0.00209 0.00076 -0.01889 -0.01490 -0.00543 -1.86294 5.43644 -0.00719 -0.00568 -0.00208 0.05141 0.04061 0.01488 0.00266 -0.00719 -0.36439 -0.00114 -0.00098 1.26604 0.00606 0.00524 0.00209 -0.00568 -0.00114 -0.36189 0.00026 0.00606 1.25258 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25191 -0.01889 0.05141 1.26604 0.00606 0.00524 -1.85734 -0.03080 -0.02692 -0.01490 0.04061 0.00606 1.25258 -0.00157 -0.03080 -1.78806 0.00876 -0.00543 0.01488 0.00524 -0.00157 1.25191 -0.02692 0.00876 -1.78598 Augmentation waves occupancies Rhoij: Atom # 1 1.16801 -0.00155 0.00000 0.01678 -0.11309 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27292 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01678 -0.00004 0.00000 0.45493 0.10460 0.00000 -0.00042 -0.00015 -0.11309 0.00007 0.00000 0.10460 0.97664 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03332 -0.00913 0.00360 0.00681 -0.01361 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00913 -0.03761 1.88991 0.01737 -0.00365 0.05863 0.00962 0.00843 0.00360 -0.02733 0.01737 1.90007 0.08641 0.00949 0.03558 0.00085 0.00681 -0.01017 -0.00365 0.08641 1.74715 0.00852 0.00087 0.02904 -0.01361 -0.00186 0.05863 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47673031824375E+00 2.78448734154853E-15 -1.90973711143163E-01 6.98663732983990E+00 -1.27989312876726E-16 4.14089279063591E-01 8.73279781934485E+00 -3.20121005298834E+00 3.95251519267674E-01 1.20909362826856E+01 -2.96661291883157E+00 -3.24272785571283E-01 8.73279781934484E+00 3.20121005298835E+00 3.95251519267673E-01 1.20909362826856E+01 2.96661291883157E+00 -3.24272785571282E-01 1.37766200560618E+01 -1.00258263798301E-14 -3.23506191266816E-01 1.71609797677919E+01 2.52529797450893E-15 -4.40975421201344E-01 8.34866929583193E+00 -2.16942109796493E+00 3.92290364184560E+00 7.80785868605181E+00 4.25294992857572E-15 3.04314491063961E+00 8.34866929583193E+00 2.16942109796493E+00 3.92290364184559E+00 Reduced coordinates (xred) 1.69708705440400E-01 1.69708705440401E-01 -6.37213603753460E-03 3.41036855923773E-01 3.41036855923773E-01 1.38167353091850E-02 6.96913708439117E-01 1.55629731595316E-01 1.31881840423983E-02 8.40999922992564E-01 3.39383343048882E-01 -1.08198677742692E-02 1.55629731595315E-01 6.96913708439117E-01 1.31881840423983E-02 3.39383343048881E-01 8.40999922992564E-01 -1.08198677742692E-02 6.72474463374410E-01 6.72474463374409E-01 -1.07942891584251E-02 8.37674307149607E-01 8.37674307149608E-01 -1.47138334186615E-02 5.90932139485760E-01 2.24110575165382E-01 1.30893804798300E-01 3.81122913939666E-01 3.81122913939666E-01 1.01539281173575E-01 2.24110575165382E-01 5.90932139485759E-01 1.30893804798300E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58402E-03 7.84537E-04 (free atoms) 5.94130559736910E-04 2.31357812078275E-20 -7.98367461061818E-04 -2.24990151950670E-04 -1.07199122043209E-20 7.06178442385202E-04 7.00140626150945E-04 5.99335923729861E-04 -1.27955688912460E-03 -4.12297105107691E-05 -2.01529228160092E-04 1.33045043734160E-03 7.00140626150945E-04 -5.99335923729861E-04 -1.27955688912460E-03 -4.12297105107691E-05 2.01529228160092E-04 1.33045043734160E-03 7.93684048594179E-04 3.17221730428497E-20 -6.87225337759300E-04 -1.26028223293559E-03 1.83365627741595E-20 -2.29161260551771E-04 -8.56090573508421E-04 -2.36304833867388E-04 1.24540516494131E-03 4.91817092291661E-04 -2.09953164949609E-20 -1.58402180932895E-03 -8.56090573508421E-04 2.36304833867388E-04 1.24540516494131E-03 Reduced forces (fred) -6.08581547031442E-03 -6.08581547031442E-03 2.39271723009087E-02 2.30462568364789E-03 2.30462568364789E-03 -2.11642559225365E-02 -3.62716553450368E-03 -1.07162362117786E-02 3.83484794259774E-02 -7.69539560986450E-04 1.61419030635169E-03 -3.98737654084163E-02 -1.07162362117786E-02 -3.62716553450368E-03 3.83484794259774E-02 1.61419030635169E-03 -7.69539560986450E-04 -3.98737654084163E-02 -8.12988758500342E-03 -8.12988758500342E-03 2.05962290149545E-02 1.29093597096876E-02 1.29093597096876E-02 6.86799153690845E-03 7.37160041728633E-03 1.01666634234256E-02 -3.73249479962022E-02 -5.03779517781250E-03 -5.03779517781250E-03 4.74733310270472E-02 1.01666634234256E-02 7.37160041728633E-03 -3.73249479962022E-02 Scale of Primitive Cell (acell) [bohr] 1.18282091838537E+01 1.18282091838537E+01 2.99701246204171E+01 Real space primitive translations (rprimd) [bohr] 1.02432291532173E+01 -5.91410459192683E+00 0.00000000000000E+00 1.02432291532173E+01 5.91410459192683E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99701246204171E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63115204145003E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279489603891E+01 1.18279489603891E+01 2.99701246204171E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.00161540052462E-06 0.00000000000000E+00 1.55219392070522E-06 0.00000000000000E+00 -5.64304017189339E-05 0.00000000000000E+00 1.55219392070522E-06 0.00000000000000E+00 1.91432730194768E-07 Total energy (etotal) [Ha]= -8.68409759373834E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.96195E-07 Relative =-3.41078E-09 --- Iteration: (104/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976996666 -8.684E+01 2.547E-05 1.822E-04 7.809E-04 2.111E-03 ETOT 2 -86.840976519635 4.770E-07 2.518E-07 4.523E-05 5.440E-04 1.648E-03 ETOT 3 -86.840976447068 7.257E-08 1.013E-07 3.328E-06 1.644E-04 1.725E-03 ETOT 4 -86.840976432179 1.489E-08 1.671E-08 1.945E-06 7.624E-05 1.709E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.624E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.01634034E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93518873E-05 sigma(3 1)= 1.57753298E-06 sigma(3 3)= -2.47329349E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89943749 2 1.20000 2.63188027 3 1.90363 0.91423894 4 1.20000 2.59200916 5 1.90363 0.91423894 6 1.20000 2.59200916 7 1.90363 0.91250380 8 1.20000 2.62325445 9 1.41465 4.68092445 10 1.50737 2.82399866 11 1.41465 4.68092445 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810768596732180 Compensation charge over fine fft grid = 1.810744738926308 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04079 38.79098 0.00000 -0.00005 0.00045 0.00000 0.01230 -0.07385 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66950 0.00000 0.00000 -0.00062 0.01230 0.00000 -0.01407 0.00010 0.00000 19.53675 0.01709 0.00354 -0.07385 0.00000 0.00010 -0.01356 0.00000 0.01709 19.62378 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05140 0.04059 0.01488 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26592 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05140 1.26592 0.00606 0.00524 -1.85667 -0.03080 -0.02693 -0.01489 0.04059 0.00606 1.25245 -0.00157 -0.03080 -1.78740 0.00876 -0.00543 0.01488 0.00524 -0.00157 1.25179 -0.02693 0.00876 -1.78532 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01682 -0.11307 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27295 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01682 -0.00004 0.00000 0.45487 0.10452 0.00000 -0.00042 -0.00015 -0.11307 0.00007 0.00000 0.10452 0.97672 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03332 -0.00912 0.00358 0.00681 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00912 -0.03761 1.88995 0.01735 -0.00367 0.05864 0.00962 0.00843 0.00358 -0.02732 0.01735 1.90013 0.08639 0.00949 0.03559 0.00085 0.00681 -0.01017 -0.00367 0.08639 1.74720 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05864 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47673411054546E+00 2.41489508826426E-16 -1.90801278310443E-01 6.98655886913255E+00 1.11421924577282E-16 4.13695302172746E-01 8.73290438667738E+00 -3.20097579433519E+00 3.95087387762243E-01 1.20910358624385E+01 -2.96665989156407E+00 -3.23822526477823E-01 8.73290438667738E+00 3.20097579433519E+00 3.95087387762243E-01 1.20910358624385E+01 2.96665989156407E+00 -3.23822526477823E-01 1.37764709321121E+01 6.16755714899007E-16 -3.23047798850483E-01 1.71608744594437E+01 -1.47823651463185E-16 -4.41074525807552E-01 8.34860469240661E+00 -2.16941566502947E+00 3.92265539076131E+00 7.80763247099311E+00 4.17685737059745E-16 3.04290486385073E+00 8.34860469240661E+00 2.16941566502947E+00 3.92265539076131E+00 Reduced coordinates (xred) 1.69709320103387E-01 1.69709320103387E-01 -6.36639866081192E-03 3.41033889231394E-01 3.41033889231394E-01 1.38036245933925E-02 6.96900869121906E-01 1.55655132497892E-01 1.31827409052299E-02 8.41010883676989E-01 3.39385091578175E-01 -1.08048715247853E-02 1.55655132497892E-01 6.96900869121906E-01 1.31827409052299E-02 3.39385091578175E-01 8.41010883676989E-01 -1.08048715247853E-02 6.72468886309518E-01 6.72468886309519E-01 -1.07790214624961E-02 8.37671286986870E-01 8.37671286986870E-01 -1.47171774491501E-02 5.90930022395777E-01 2.24108448255626E-01 1.30885852797783E-01 3.81112836397341E-01 3.81112836397341E-01 1.01531528623606E-01 2.24108448255626E-01 5.90930022395777E-01 1.30885852797783E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.70946E-03 8.55407E-04 (free atoms) 6.45039992667683E-04 -7.71540123404760E-21 -9.06063179798851E-04 -1.86050740801237E-04 9.78370442463563E-22 9.61852551652928E-04 6.12375253965259E-04 5.29661055530379E-04 -1.56950923895673E-03 -6.21074403702008E-05 -1.84329473679360E-04 1.38566975243613E-03 6.12375253965259E-04 -5.29661055530379E-04 -1.56950923895673E-03 -6.21074403702008E-05 1.84329473679360E-04 1.38566975243613E-03 9.05201821266587E-04 -1.03425992659834E-20 -8.19776361451832E-04 -1.22129942771317E-03 -8.63625045512244E-20 5.73805585851555E-06 -8.71507926221269E-04 -2.26637508146667E-04 1.41769323632814E-03 4.99588579832561E-04 -6.59896270444430E-21 -1.70945856587584E-03 -8.71507926221269E-04 2.26637508146667E-04 1.41769323632814E-03 Reduced forces (fred) -6.60727573420104E-03 -6.60727573420104E-03 2.71547576811028E-02 1.90575554849272E-03 1.90575554849272E-03 -2.88267678760373E-02 -3.14022122523100E-03 -9.40514712942349E-03 4.70382684258109E-02 -4.53961893859311E-04 1.72632016105525E-03 -4.15285900501886E-02 -9.40514712942349E-03 -3.14022122523100E-03 4.70382684258109E-02 1.72632016105525E-03 -4.53961893859311E-04 -4.15285900501886E-02 -9.27216621635211E-03 -9.27216621635211E-03 2.45687375276221E-02 1.25100182386368E-02 1.25100182386368E-02 -1.71969813885621E-04 7.58667826684601E-03 1.02673873369661E-02 -4.24883354239995E-02 -5.11738735292996E-03 -5.11738735292996E-03 5.12325565779522E-02 1.02673873369661E-02 7.58667826684601E-03 -4.24883354239995E-02 Scale of Primitive Cell (acell) [bohr] 1.18281792455348E+01 1.18281792455348E+01 2.99700487631903E+01 Real space primitive translations (rprimd) [bohr] 1.02432032266332E+01 -5.91408962276741E+00 0.00000000000000E+00 1.02432032266332E+01 5.91408962276741E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99700487631903E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63112446914959E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279190227289E+01 1.18279190227289E+01 2.99700487631903E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.01634034468178E-06 0.00000000000000E+00 1.57753297910596E-06 0.00000000000000E+00 -5.93518873226794E-05 0.00000000000000E+00 1.57753297910596E-06 0.00000000000000E+00 -2.47329349437321E-06 Total energy (etotal) [Ha]= -8.68409764321791E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.94796E-07 Relative =-5.69772E-09 --- Iteration: (105/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841045329356 -8.684E+01 2.835E-07 2.803E-02 8.168E-03 8.174E-03 ETOT 2 -86.840983138116 6.219E-05 4.133E-08 5.886E-03 6.624E-03 2.630E-03 ETOT 3 -86.840973342194 9.796E-06 4.059E-07 3.884E-04 1.490E-03 2.520E-03 ETOT 4 -86.840972941155 4.010E-07 8.045E-08 3.216E-04 7.062E-04 1.937E-03 ETOT 5 -86.840972641117 3.000E-07 1.053E-08 6.432E-05 1.922E-04 1.813E-03 ETOT 6 -86.840972564990 7.613E-08 7.449E-09 8.862E-06 1.939E-04 1.754E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.939E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.47753197E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.58194686E-05 sigma(3 1)= 2.13584780E-06 sigma(3 3)= -6.01814617E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89976659 2 1.20000 2.63096841 3 1.90363 0.91401761 4 1.20000 2.59304006 5 1.90363 0.91401761 6 1.20000 2.59304006 7 1.90363 0.91318378 8 1.20000 2.61644499 9 1.41465 4.68015155 10 1.50737 2.82105788 11 1.41465 4.68015155 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810397010531763 Compensation charge over fine fft grid = 1.810344933274390 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04086 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04086 38.79004 0.00000 -0.00005 0.00045 0.00000 0.01224 -0.07388 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01339 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01397 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01346 0.00000 0.00000 -0.01339 0.00000 0.00000 19.66581 0.00000 0.00000 -0.00061 0.01224 0.00000 -0.01397 0.00010 0.00000 19.53304 0.01710 0.00354 -0.07388 0.00000 0.00010 -0.01346 0.00000 0.01710 19.62010 Atom # 11 0.64667 -1.86295 0.00265 0.00209 0.00076 -0.01884 -0.01488 -0.00544 -1.86295 5.43647 -0.00718 -0.00567 -0.00208 0.05130 0.04058 0.01490 0.00265 -0.00718 -0.36438 -0.00114 -0.00098 1.26595 0.00606 0.00525 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00606 1.25255 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00525 -0.00157 1.25188 -0.01884 0.05130 1.26595 0.00606 0.00525 -1.85691 -0.03084 -0.02699 -0.01488 0.04058 0.00606 1.25255 -0.00157 -0.03084 -1.78796 0.00876 -0.00544 0.01490 0.00525 -0.00157 1.25188 -0.02699 0.00876 -1.78584 Augmentation waves occupancies Rhoij: Atom # 1 1.16783 -0.00155 0.00000 0.01677 -0.11313 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27366 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01677 -0.00004 0.00000 0.45495 0.10460 0.00000 -0.00042 -0.00015 -0.11313 0.00007 0.00000 0.10460 0.97738 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00843 0.03325 -0.00869 0.00380 0.00693 -0.01356 -0.00974 -0.00322 0.03325 0.00241 -0.03756 -0.02734 -0.01019 -0.00186 -0.00117 -0.00046 -0.00869 -0.03756 1.88887 0.01675 -0.00398 0.05853 0.00962 0.00845 0.00380 -0.02734 0.01675 1.89944 0.08650 0.00949 0.03558 0.00086 0.00693 -0.01019 -0.00398 0.08650 1.74681 0.00854 0.00088 0.02902 -0.01356 -0.00186 0.05853 0.00949 0.00854 0.00223 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00088 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00845 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47590637939680E+00 2.85504485255914E-16 -1.90519539224677E-01 6.98448527779840E+00 1.50267047510550E-16 4.13530192982626E-01 8.73470349579333E+00 -3.19764686528776E+00 3.94132926448591E-01 1.20906662759210E+01 -2.96719143366986E+00 -3.24235426036255E-01 8.73470349579333E+00 3.19764686528776E+00 3.94132926448591E-01 1.20906662759210E+01 2.96719143366986E+00 -3.24235426036255E-01 1.37749932053713E+01 6.38768832658435E-16 -3.22971670746113E-01 1.71581241064698E+01 7.67676528470100E-17 -4.38145645336355E-01 8.35018955854654E+00 -2.16995025304802E+00 3.92297988359779E+00 7.80716958309985E+00 4.47832501966935E-16 3.04171647442346E+00 8.35018955854654E+00 2.16995025304802E+00 3.92297988359779E+00 Reduced coordinates (xred) 1.69671382710084E-01 1.69671382710084E-01 -6.35709038612414E-03 3.40937627557142E-01 3.40937627557142E-01 1.37983160408642E-02 6.96717376485865E-01 1.56026660855582E-01 1.31510849111731E-02 8.41050008145738E-01 3.39327045207293E-01 -1.08188058720067E-02 1.56026660855582E-01 6.96717376485865E-01 1.31510849111731E-02 3.39327045207293E-01 8.41050008145738E-01 -1.08188058720067E-02 6.72406529080037E-01 6.72406529080037E-01 -1.07766379839356E-02 8.37549209930438E-01 8.37549209930438E-01 -1.46196630593631E-02 5.91061172683542E-01 2.24143872358992E-01 1.30898582919456E-01 3.81095781540163E-01 3.81095781540163E-01 1.01493351472310E-01 2.24143872358992E-01 5.91061172683542E-01 1.30898582919456E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.75420E-03 8.15567E-04 (free atoms) 5.77732501107406E-04 5.72917312044837E-20 -1.04606262081904E-03 7.10549664912755E-05 1.06231126172744E-20 1.17536311209318E-03 -2.43397466249310E-04 -7.40434602817620E-04 -1.75420270065410E-03 1.15695269829927E-04 1.50380598706909E-05 1.36058118364274E-03 -2.43397466249310E-04 7.40434602817620E-04 -1.75420270065410E-03 1.15695269829927E-04 -1.50380598706909E-05 1.36058118364274E-03 1.09891983181371E-03 2.92240909206768E-20 -9.21413989900622E-04 -1.39038358168515E-04 2.14050616860579E-20 4.32114193856246E-04 -1.14378468564874E-03 5.17843363243971E-04 8.49542427990913E-04 9.34304822892370E-04 3.13979476681790E-20 -5.51842517188867E-04 -1.14378468564874E-03 -5.17843363243971E-04 8.49542427990913E-04 Reduced forces (fred) -5.91774539144117E-03 -5.91774539144117E-03 3.13500920096420E-02 -7.27819881496644E-04 -7.27819881496644E-04 -3.52251777049536E-02 -1.88579947479186E-03 6.87206641121797E-03 5.25727762129661E-02 -1.09613779251766E-03 -1.27400807441984E-03 -4.07760916458234E-02 6.87206641121797E-03 -1.88579947479186E-03 5.25727762129661E-02 -1.27400807441984E-03 -1.09613779251766E-03 -4.07760916458234E-02 -1.12562955309137E-02 -1.12562955309137E-02 2.76144207693211E-02 1.42417745532428E-03 1.42417745532428E-03 -1.29502951988273E-02 1.47783762057200E-02 8.65332112591568E-03 -2.54604578670028E-02 -9.57013505259710E-03 -9.57013505259710E-03 1.65385067245378E-02 8.65332112591568E-03 1.47783762057200E-02 -2.54604578670028E-02 Scale of Primitive Cell (acell) [bohr] 1.18280072982583E+01 1.18280072982583E+01 2.99696130859695E+01 Real space primitive translations (rprimd) [bohr] 1.02430543202917E+01 -5.91400364912917E+00 0.00000000000000E+00 1.02430543202917E+01 5.91400364912917E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696130859695E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63096611352942E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277470792354E+01 1.18277470792354E+01 2.99696130859695E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.47753196501585E-06 0.00000000000000E+00 2.13584780140959E-06 0.00000000000000E+00 -5.58194686315621E-05 0.00000000000000E+00 2.13584780140959E-06 0.00000000000000E+00 -6.01814616732593E-08 Total energy (etotal) [Ha]= -8.68409725649905E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.86719E-06 Relative = 4.45318E-08 --- Iteration: (106/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841008726571 -8.684E+01 1.269E-07 1.058E-02 5.960E-03 5.528E-03 ETOT 2 -86.840980176128 2.855E-05 2.536E-08 1.236E-03 4.217E-03 1.640E-03 ETOT 3 -86.840977714149 2.462E-06 1.451E-07 1.516E-04 1.063E-03 1.135E-03 ETOT 4 -86.840977220921 4.932E-07 4.934E-08 6.627E-05 3.715E-04 1.175E-03 ETOT 5 -86.840977164885 5.604E-08 6.404E-09 6.999E-06 1.534E-04 1.240E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.534E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.04944530E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.11401635E-05 sigma(3 1)= 1.74188959E-06 sigma(3 3)= -4.48722645E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89962976 2 1.20000 2.63082388 3 1.90363 0.91424663 4 1.20000 2.59276339 5 1.90363 0.91424663 6 1.20000 2.59276339 7 1.90363 0.91218696 8 1.20000 2.62177377 9 1.41465 4.67935103 10 1.50737 2.82308475 11 1.41465 4.67935103 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810534989048214 Compensation charge over fine fft grid = 1.810540311465959 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04077 38.79102 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01351 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01409 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01358 0.00000 0.00000 -0.01351 0.00000 0.00000 19.67021 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01409 0.00010 0.00000 19.53744 0.01710 0.00354 -0.07380 0.00000 0.00010 -0.01358 0.00000 0.01710 19.62453 Atom # 11 0.64664 -1.86285 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00544 -1.86285 5.43613 -0.00718 -0.00567 -0.00208 0.05137 0.04059 0.01488 0.00266 -0.00718 -0.36433 -0.00114 -0.00098 1.26571 0.00606 0.00525 0.00209 -0.00567 -0.00114 -0.36183 0.00026 0.00606 1.25227 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36165 0.00525 -0.00157 1.25160 -0.01887 0.05137 1.26571 0.00606 0.00525 -1.85559 -0.03082 -0.02694 -0.01489 0.04059 0.00606 1.25227 -0.00157 -0.03082 -1.78645 0.00877 -0.00544 0.01488 0.00525 -0.00157 1.25160 -0.02694 0.00877 -1.78435 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01671 -0.11302 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27321 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01671 -0.00004 0.00000 0.45494 0.10457 0.00000 -0.00042 -0.00015 -0.11302 0.00007 0.00000 0.10457 0.97715 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00894 0.00367 0.00686 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01018 -0.00186 -0.00117 -0.00046 -0.00894 -0.03760 1.88942 0.01711 -0.00378 0.05859 0.00962 0.00843 0.00367 -0.02733 0.01711 1.89980 0.08644 0.00949 0.03558 0.00086 0.00686 -0.01018 -0.00378 0.08644 1.74696 0.00853 0.00087 0.02903 -0.01359 -0.00186 0.05859 0.00949 0.00853 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47652239201634E+00 3.85298872272314E-16 -1.90649242656436E-01 6.98568230670993E+00 -2.11353339561469E-16 4.13611536878948E-01 8.73339806863569E+00 -3.19989141313074E+00 3.94689189020298E-01 1.20909316452345E+01 -2.96687380006000E+00 -3.23907867160549E-01 8.73339806863569E+00 3.19989141313074E+00 3.94689189020298E-01 1.20909316452345E+01 2.96687380006000E+00 -3.23907867160549E-01 1.37761432046301E+01 -1.25981529117961E-15 -3.22907839423110E-01 1.71598797897958E+01 2.35199410595120E-16 -4.39963724091835E-01 8.34911087222609E+00 -2.16974226674174E+00 3.92270441235133E+00 7.80757183308802E+00 7.66058915661506E-16 3.04238854602469E+00 8.34911087222609E+00 2.16974226674174E+00 3.92270441235133E+00 Reduced coordinates (xred) 1.69700058478702E-01 1.69700058478702E-01 -6.36136596196584E-03 3.40993257711984E-01 3.40993257711984E-01 1.38009168854640E-02 6.96837695259462E-01 1.55771893200969E-01 1.31695376158100E-02 8.41029198757953E-01 3.39364065482319E-01 -1.08077873914309E-02 1.55771893200969E-01 6.96837695259462E-01 1.31695376158100E-02 3.39364065482319E-01 8.41029198757953E-01 -1.08077873914309E-02 6.72457140735058E-01 6.72457140735057E-01 -1.07744196092077E-02 8.37628030385536E-01 8.37628030385536E-01 -1.46802065402438E-02 5.90986079272896E-01 2.24106961126125E-01 1.30888316050400E-01 3.81112286143871E-01 3.81112286143871E-01 1.01514942677392E-01 2.24106961126125E-01 5.90986079272896E-01 1.30888316050400E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24028E-03 6.80404E-04 (free atoms) 5.81443150061895E-04 1.22009764159544E-20 -7.01409387770701E-04 -2.01748222114286E-05 -5.74894239656407E-21 7.79997100947546E-04 3.33617957895103E-04 2.86630784075559E-05 -1.24028447709276E-03 -4.36468490856001E-05 -6.60336349770975E-05 1.10414475623742E-03 3.33617957895103E-04 -2.86630784075559E-05 -1.24028447709276E-03 -4.36468490856001E-05 6.60336349770975E-05 1.10414475623742E-03 9.30352142433388E-04 -5.85098773469170E-20 -5.62886332995012E-04 -8.19495902019006E-04 2.23992966521573E-20 -2.45851705475577E-04 -9.54369712176347E-04 1.48585596148329E-04 1.10230780705063E-03 6.56672638468839E-04 2.59119883977706E-20 -1.20218584709682E-03 -9.54369712176347E-04 -1.48585596148329E-04 1.10230780705063E-03 Reduced forces (fred) -5.95580269386997E-03 -5.95580269386997E-03 2.10211406433964E-02 2.06653497358054E-04 2.06653497358054E-04 -2.33764033477978E-02 -3.24777999336279E-03 -3.58680987890087E-03 3.71711512354487E-02 5.65543524362785E-05 8.37607084792042E-04 -3.30910629601140E-02 -3.58680987890087E-03 -3.24777999336279E-03 3.71711512354487E-02 8.37607084792042E-04 5.65543524362785E-05 -3.30910629601140E-02 -9.52972581337080E-03 -9.52972581337080E-03 1.68696241858713E-02 8.39420999342866E-03 8.39420999342866E-03 7.36814101483122E-03 1.06544840819855E-02 8.89699812955217E-03 -3.30360098514966E-02 -6.72638876004831E-03 -6.72638876004831E-03 3.60293406560228E-02 8.89699812955217E-03 1.06544840819855E-02 -3.30360098514966E-02 Scale of Primitive Cell (acell) [bohr] 1.18281044595933E+01 1.18281044595933E+01 2.99698592717844E+01 Real space primitive translations (rprimd) [bohr] 1.02431384620078E+01 -5.91405222979665E+00 0.00000000000000E+00 1.02431384620078E+01 5.91405222979665E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698592717844E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63105559413351E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278442384327E+01 1.18278442384327E+01 2.99698592717844E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.04944530042189E-05 0.00000000000000E+00 1.74188958749107E-06 0.00000000000000E+00 -6.11401634798674E-05 0.00000000000000E+00 1.74188958749107E-06 0.00000000000000E+00 -4.48722645495174E-06 Total energy (etotal) [Ha]= -8.68409771648854E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.59989E-06 Relative =-5.29692E-08 --- Iteration: (107/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840982033101 -8.684E+01 1.831E-08 1.835E-03 2.176E-03 2.209E-03 ETOT 2 -86.840977221488 4.812E-06 5.575E-09 1.524E-04 1.947E-03 1.449E-03 ETOT 3 -86.840976942154 2.793E-07 2.524E-08 2.196E-05 4.324E-04 1.494E-03 ETOT 4 -86.840976895493 4.666E-08 3.768E-09 6.814E-06 8.073E-05 1.526E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.073E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.32958915E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.03882597E-05 sigma(3 1)= 1.60617560E-06 sigma(3 3)= -3.57756222E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89947299 2 1.20000 2.63203802 3 1.90363 0.91430506 4 1.20000 2.59207835 5 1.90363 0.91430506 6 1.20000 2.59207835 7 1.90363 0.91285045 8 1.20000 2.62311632 9 1.41465 4.68029923 10 1.50737 2.82350862 11 1.41465 4.68029923 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810656523802526 Compensation charge over fine fft grid = 1.810635391450475 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04077 38.79117 0.00000 -0.00005 0.00045 0.00000 0.01226 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01410 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01359 0.00000 0.00000 -0.01352 0.00000 0.00000 19.67046 0.00000 0.00000 -0.00062 0.01226 0.00000 -0.01410 0.00010 0.00000 19.53772 0.01710 0.00354 -0.07384 0.00000 0.00010 -0.01359 0.00000 0.01710 19.62477 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86287 5.43620 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01488 0.00266 -0.00719 -0.36435 -0.00114 -0.00098 1.26581 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25236 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00157 1.25169 -0.01888 0.05139 1.26581 0.00606 0.00524 -1.85613 -0.03081 -0.02693 -0.01489 0.04059 0.00606 1.25236 -0.00157 -0.03081 -1.78690 0.00876 -0.00543 0.01488 0.00524 -0.00157 1.25169 -0.02693 0.00876 -1.78482 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01679 -0.11304 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27290 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01679 -0.00004 0.00000 0.45487 0.10456 0.00000 -0.00042 -0.00015 -0.11304 0.00007 0.00000 0.10456 0.97686 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00855 0.03331 -0.00903 0.00363 0.00683 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88968 0.01726 -0.00371 0.05862 0.00962 0.00843 0.00363 -0.02732 0.01726 1.89999 0.08639 0.00949 0.03559 0.00085 0.00683 -0.01017 -0.00371 0.08639 1.74710 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05862 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47680313467021E+00 -2.18073535238981E-16 -1.90734781539019E-01 6.98632119881096E+00 1.49375569214437E-15 4.13716661309293E-01 8.73288755270738E+00 -3.20085805760434E+00 3.94980366261012E-01 1.20909675704831E+01 -2.96673356151251E+00 -3.23951443088213E-01 8.73288755270738E+00 3.20085805760434E+00 3.94980366261012E-01 1.20909675704831E+01 2.96673356151250E+00 -3.23951443088213E-01 1.37766186311816E+01 -3.86328244363944E-15 -3.22985677620184E-01 1.71605242679876E+01 1.21723621867000E-15 -4.40913416121194E-01 8.34872581078318E+00 -2.16961518330396E+00 3.92279213729766E+00 7.80768780820824E+00 1.80619173018415E-15 3.04276838112441E+00 8.34872581078318E+00 2.16961518330396E+00 3.92279213729767E+00 Reduced coordinates (xred) 1.69713074096510E-01 1.69713074096510E-01 -6.36419431381088E-03 3.41023060941381E-01 3.41023060941381E-01 1.38043685697398E-02 6.96891673297423E-01 1.55664617583683E-01 1.31791998330993E-02 8.41015685021673E-01 3.39376299054551E-01 -1.08091975434017E-02 1.55664617583682E-01 6.96891673297424E-01 1.31791998330993E-02 3.39376299054551E-01 8.41015685021672E-01 -1.08091975434017E-02 6.72477620385847E-01 6.72477620385847E-01 -1.07769731161079E-02 8.37656092053713E-01 8.37656092053713E-01 -1.47118351100918E-02 5.90954142230410E-01 2.24098000358785E-01 1.30890712291741E-01 3.81116401530900E-01 3.81116401530900E-01 1.01527204808390E-01 2.24098000358785E-01 5.90954142230409E-01 1.30890712291741E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52580E-03 7.88651E-04 (free atoms) 5.80455935700943E-04 1.82379089684697E-20 -8.57204226151085E-04 -9.75727384014338E-05 -7.32559969991916E-22 9.34834289307124E-04 5.60771503702397E-04 3.84056016492336E-04 -1.44327228486060E-03 -6.57654288561386E-05 -1.33446494856873E-04 1.31060843304060E-03 5.60771503702397E-04 -3.84056016492336E-04 -1.44327228486060E-03 -6.57654288561386E-05 1.33446494856873E-04 1.31060843304060E-03 8.49773097597206E-04 -2.34486790970431E-21 -7.44907082231675E-04 -1.07665460210395E-03 -3.28401277797771E-20 -1.04700187831146E-04 -9.01376020970072E-04 -5.16268552606869E-05 1.28155275968235E-03 5.56738199454862E-04 -2.31703011532881E-20 -1.52580060881792E-03 -9.01376020970072E-04 5.16268552606869E-05 1.28155275968235E-03 Reduced forces (fred) -5.94571463491177E-03 -5.94571463491177E-03 2.56903942191778E-02 9.99455123120175E-04 9.99455123120175E-04 -2.80169657232558E-02 -3.47274690192064E-03 -8.01542000735058E-03 4.32548426996989E-02 -1.15565615387282E-04 1.46285986727224E-03 -3.92789096047428E-02 -8.01542000735058E-03 -3.47274690192064E-03 4.32548426996989E-02 1.46285986727224E-03 -1.15565615387282E-04 -3.92789096047428E-02 -8.70437880290902E-03 -8.70437880290902E-03 2.23248509694308E-02 1.10283668935942E-02 1.10283668935942E-02 3.13786262146825E-03 8.92763167905144E-03 9.53828199265049E-03 -3.84081116313953E-02 -5.70276959320931E-03 -5.70276959320931E-03 4.57282149860575E-02 9.53828199265049E-03 8.92763167905144E-03 -3.84081116313953E-02 Scale of Primitive Cell (acell) [bohr] 1.18281524318226E+01 1.18281524318226E+01 2.99699808230411E+01 Real space primitive translations (rprimd) [bohr] 1.02431800059584E+01 -5.91407621591130E+00 0.00000000000000E+00 1.02431800059584E+01 5.91407621591130E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699808230411E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63109977463732E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278922096066E+01 1.18278922096066E+01 2.99699808230411E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.32958915246049E-06 0.00000000000000E+00 1.60617560381503E-06 0.00000000000000E+00 -6.03882596840932E-05 0.00000000000000E+00 1.60617560381503E-06 0.00000000000000E+00 -3.57756221892379E-06 Total energy (etotal) [Ha]= -8.68409768954930E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.69392E-07 Relative = 3.10213E-09 --- Iteration: (108/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978668332 -8.684E+01 1.708E-03 5.540E-04 1.176E-03 2.211E-03 ETOT 2 -86.840977511905 1.156E-06 1.003E-07 1.571E-04 9.334E-04 1.571E-03 ETOT 3 -86.840977240884 2.710E-07 3.884E-08 4.817E-06 2.131E-04 1.622E-03 ETOT 4 -86.840977244816 -3.932E-09 1.443E-09 7.550E-06 9.611E-05 1.541E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.611E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.17244992E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.89338707E-05 sigma(3 1)= 1.69769859E-06 sigma(3 3)= -2.35869754E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89957271 2 1.20000 2.63194967 3 1.90363 0.91459846 4 1.20000 2.59191695 5 1.90363 0.91459846 6 1.20000 2.59191695 7 1.90363 0.91293049 8 1.20000 2.62330849 9 1.41465 4.67986213 10 1.50737 2.82324844 11 1.41465 4.67986213 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810637030986726 Compensation charge over fine fft grid = 1.810575297753613 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04080 38.79086 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66913 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01406 0.00010 0.00000 19.53639 0.01710 0.00354 -0.07384 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62344 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43629 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01488 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26589 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01887 0.05137 1.26589 0.00606 0.00524 -1.85653 -0.03080 -0.02693 -0.01489 0.04059 0.00606 1.25244 -0.00157 -0.03080 -1.78734 0.00876 -0.00543 0.01488 0.00524 -0.00157 1.25177 -0.02693 0.00876 -1.78524 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01679 -0.11305 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27307 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01679 -0.00004 0.00000 0.45496 0.10458 0.00000 -0.00042 -0.00015 -0.11305 0.00007 0.00000 0.10458 0.97701 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03330 -0.00898 0.00365 0.00684 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00898 -0.03760 1.88953 0.01719 -0.00375 0.05861 0.00962 0.00843 0.00365 -0.02732 0.01719 1.89992 0.08640 0.00949 0.03558 0.00085 0.00684 -0.01017 -0.00375 0.08640 1.74707 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47671861258847E+00 1.98201393745474E-16 -1.90696979258320E-01 6.98603968744937E+00 1.15666191107320E-15 4.13714951455035E-01 8.73306426389949E+00 -3.20047880089374E+00 3.94866279642725E-01 1.20909198371092E+01 -2.96680310225737E+00 -3.23993422684596E-01 8.73306426389949E+00 3.20047880089374E+00 3.94866279642725E-01 1.20909198371092E+01 2.96680310225737E+00 -3.23993422684596E-01 1.37765042099910E+01 -3.46639289488065E-15 -3.22971133113043E-01 1.71601780045633E+01 2.95401079216269E-15 -4.40547471519385E-01 8.34891458894347E+00 -2.16971117511077E+00 3.92281117870736E+00 7.80767044590174E+00 1.26941217643959E-15 3.04260550783670E+00 8.34891458894346E+00 2.16971117511077E+00 3.92281117870736E+00 Reduced coordinates (xred) 1.69709277425432E-01 1.69709277425432E-01 -6.36294531474969E-03 3.41009980827792E-01 3.41009980827792E-01 1.38043382870621E-02 6.96869586572307E-01 1.55705609228659E-01 1.31754186866371E-02 8.41020865189474E-01 3.39368747898547E-01 -1.08106192289920E-02 1.55705609228659E-01 6.96869586572308E-01 1.31754186866371E-02 3.39368747898546E-01 8.41020865189474E-01 -1.08106192289919E-02 6.72473339217207E-01 6.72473339217207E-01 -1.07765087115368E-02 8.37640814272863E-01 8.37640814272863E-01 -1.46996532442807E-02 5.90972618611032E-01 2.24099534220654E-01 1.30891601467855E-01 3.81116293090907E-01 3.81116293090908E-01 1.01521967133502E-01 2.24099534220654E-01 5.90972618611032E-01 1.30891601467855E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54098E-03 7.89144E-04 (free atoms) 5.52825676221695E-04 -3.68699625650980E-21 -9.05514831600811E-04 -7.90031376132092E-05 3.64784897557474E-21 9.93426314927142E-04 5.50235238954986E-04 3.63983415274359E-04 -1.54098079344095E-03 -2.42117152611214E-05 -1.21950841813445E-04 1.35904688059884E-03 5.50235238954986E-04 -3.63983415274359E-04 -1.54098079344095E-03 -2.42117152611214E-05 1.21950841813445E-04 1.35904688059884E-03 7.18931748813461E-04 -5.50109724735993E-20 -8.14486273417302E-04 -9.43680401555160E-04 -2.79974585919251E-21 3.58255421756306E-05 -9.47263435719177E-04 3.64086400558391E-05 1.21709333563140E-03 5.93405938183836E-04 -5.85389685930686E-21 -1.37956959766326E-03 -9.47263435719177E-04 -3.64086400558391E-05 1.21709333563140E-03 Reduced forces (fred) -5.66268193228650E-03 -5.66268193228650E-03 2.71382095111835E-02 8.09241790312320E-04 8.09241790312319E-04 -2.97729098713435E-02 -3.48352618366466E-03 -7.78876915338563E-03 4.61830752691039E-02 -4.73220697729046E-04 9.69229651205497E-04 -4.07305299638328E-02 -7.78876915338563E-03 -3.48352618366466E-03 4.61830752691039E-02 9.69229651205497E-04 -4.73220697729046E-04 -4.07305299638328E-02 -7.36413303444416E-03 -7.36413303444416E-03 2.44100906584886E-02 9.66626947623233E-03 9.66626947623233E-03 -1.07368872986346E-03 9.91829412361933E-03 9.48764801431968E-03 -3.64761931934773E-02 -6.07835205417916E-03 -6.07835205417916E-03 4.13455942079472E-02 9.48764801431968E-03 9.91829412361933E-03 -3.64761931934773E-02 Scale of Primitive Cell (acell) [bohr] 1.18281294945151E+01 1.18281294945151E+01 2.99699227048632E+01 Real space primitive translations (rprimd) [bohr] 1.02431601422500E+01 -5.91406474725753E+00 0.00000000000000E+00 1.02431601422500E+01 5.91406474725753E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699227048632E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63107865025008E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278692728037E+01 1.18278692728037E+01 2.99699227048632E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.17244992101686E-06 0.00000000000000E+00 1.69769859082486E-06 0.00000000000000E+00 -5.89338706945369E-05 0.00000000000000E+00 1.69769859082486E-06 0.00000000000000E+00 -2.35869753990228E-06 Total energy (etotal) [Ha]= -8.68409772448163E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.49323E-07 Relative =-4.02256E-09 --- Iteration: (109/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842069001715 -8.684E+01 4.318E-03 4.373E-01 3.633E-02 3.636E-02 ETOT 2 -86.840996458907 1.073E-03 2.560E-05 8.450E-02 2.847E-02 1.148E-02 ETOT 3 -86.840852326425 1.441E-04 7.102E-06 6.807E-03 6.441E-03 6.036E-03 ETOT 4 -86.840840731778 1.159E-05 1.701E-06 4.549E-03 2.965E-03 3.583E-03 ETOT 5 -86.840836519326 4.212E-06 5.734E-07 8.126E-04 7.870E-04 4.057E-03 ETOT 6 -86.840835116107 1.403E-06 2.789E-07 1.378E-04 6.836E-04 4.628E-03 ETOT 7 -86.840834878296 2.378E-07 8.899E-08 9.308E-05 4.692E-04 4.833E-03 ETOT 8 -86.840835248456 -3.702E-07 3.645E-08 3.468E-05 2.150E-04 4.830E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.150E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.58921854E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.33469453E-05 sigma(3 1)= 3.70105543E-06 sigma(3 3)= 8.24318695E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90324050 2 1.20000 2.63519083 3 1.90363 0.91355269 4 1.20000 2.59326293 5 1.90363 0.91355269 6 1.20000 2.59326293 7 1.90363 0.91445512 8 1.20000 2.59998616 9 1.41465 4.67353817 10 1.50737 2.81378581 11 1.41465 4.67353817 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.809061158878193 Compensation charge over fine fft grid = 1.808990387644208 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04106 0.00000 -0.00003 0.00012 0.00000 -0.00061 0.00354 0.04106 38.78695 0.00000 -0.00005 0.00044 0.00000 0.01211 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01311 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01370 0.00010 0.00012 0.00044 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01319 0.00000 0.00000 -0.01311 0.00000 0.00000 19.65520 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01370 0.00010 0.00000 19.52240 0.01713 0.00354 -0.07378 0.00000 0.00010 -0.01319 0.00000 0.01713 19.60974 Atom # 11 0.64674 -1.86317 0.00264 0.00209 0.00076 -0.01874 -0.01487 -0.00544 -1.86317 5.43719 -0.00714 -0.00567 -0.00208 0.05103 0.04054 0.01489 0.00264 -0.00714 -0.36441 -0.00114 -0.00098 1.26616 0.00608 0.00526 0.00209 -0.00567 -0.00114 -0.36195 0.00027 0.00608 1.25295 -0.00158 0.00076 -0.00208 -0.00098 0.00027 -0.36177 0.00526 -0.00158 1.25224 -0.01874 0.05103 1.26616 0.00608 0.00526 -1.85818 -0.03094 -0.02703 -0.01487 0.04054 0.00608 1.25295 -0.00158 -0.03094 -1.79014 0.00885 -0.00544 0.01489 0.00526 -0.00158 1.25224 -0.02703 0.00885 -1.78785 Augmentation waves occupancies Rhoij: Atom # 1 1.16771 -0.00156 0.00000 0.01672 -0.11288 0.00000 -0.00005 0.00021 -0.00156 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27604 0.00000 0.00000 -0.00179 0.00000 0.00000 0.01672 -0.00004 0.00000 0.45555 0.10504 0.00000 -0.00042 -0.00016 -0.11288 0.00007 0.00000 0.10504 0.98098 0.00000 -0.00016 -0.00148 0.00000 0.00000 -0.00179 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00016 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00016 -0.00148 0.00000 0.00000 0.00000 Atom # 11 2.00802 0.03301 -0.00712 0.00444 0.00726 -0.01340 -0.00969 -0.00320 0.03301 0.00240 -0.03743 -0.02737 -0.01020 -0.00185 -0.00116 -0.00046 -0.00712 -0.03743 1.88492 0.01474 -0.00485 0.05823 0.00962 0.00846 0.00444 -0.02737 0.01474 1.89730 0.08690 0.00949 0.03556 0.00088 0.00726 -0.01020 -0.00485 0.08690 1.74556 0.00855 0.00089 0.02894 -0.01340 -0.00185 0.05823 0.00949 0.00855 0.00222 0.00060 0.00044 -0.00969 -0.00116 0.00962 0.03556 0.00089 0.00060 0.00105 0.00011 -0.00320 -0.00046 0.00846 0.00088 0.02894 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47413444181412E+00 2.96636781105693E-16 -1.89008853227884E-01 6.97631608325200E+00 4.43741160782374E-16 4.12971199577604E-01 8.73909708105704E+00 -3.18702805330429E+00 3.90710516347597E-01 1.20898063448643E+01 -2.96920924109555E+00 -3.24458960778921E-01 8.73909708105704E+00 3.18702805330429E+00 3.90710516347597E-01 1.20898063448643E+01 2.96920924109556E+00 -3.24458960778921E-01 1.37720013598727E+01 -5.59321975648374E-17 -3.21916134772089E-01 1.71490836297754E+01 1.05493850903384E-15 -4.27819652961158E-01 8.35444570679484E+00 -2.17285024534142E+00 3.92248155820983E+00 7.80718721230765E+00 6.52618325737700E-16 3.03704993080553E+00 8.35444570679484E+00 2.17285024534142E+00 3.92248155820983E+00 Reduced coordinates (xred) 1.69594942574291E-01 1.69594942574291E-01 -6.30705704343962E-03 3.40559050127435E-01 3.40559050127435E-01 1.37804810121422E-02 6.96075341483001E-01 1.57148212432831E-01 1.30376618448923E-02 8.41228499890144E-01 3.39134578817250E-01 -1.08269064593525E-02 1.57148212432831E-01 6.96075341483001E-01 1.30376618448923E-02 3.39134578817250E-01 8.41228499890144E-01 -1.08269064593525E-02 6.72300343835003E-01 6.72300343835003E-01 -1.07420546209188E-02 8.37157543009406E-01 8.37157543009406E-01 -1.42759606730024E-02 5.91549180636031E-01 2.24119736968688E-01 1.30889715042298E-01 3.81119236780789E-01 3.81119236780789E-01 1.01343650470543E-01 2.24119736968688E-01 5.91549180636031E-01 1.30889715042298E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.83048E-03 2.10461E-03 (free atoms) -2.24790623112875E-05 3.80420341102377E-20 -1.48766612534486E-03 1.53737973934019E-03 9.77310933936738E-20 1.72707861367406E-03 -2.64419684112004E-03 -4.83048260072026E-03 -2.10136831036108E-03 5.13036788226346E-04 1.00403691850582E-03 1.26950716585191E-03 -2.64419684112004E-03 4.83048260072026E-03 -2.10136831036108E-03 5.13036788226346E-04 -1.00403691850582E-03 1.26950716585191E-03 1.02844627432805E-03 -1.09589469660490E-20 -1.12649694692575E-03 3.59850408582947E-03 -2.58782536157414E-20 1.19391207249304E-03 -1.86941302686257E-03 3.44975887162680E-03 -9.50005037359344E-04 1.85929512232612E-03 6.96761667844442E-20 3.25690474984054E-03 -1.86941302686257E-03 -3.44975887162680E-03 -9.50005037359344E-04 Reduced forces (fred) 2.30240605674666E-04 2.30240605674665E-04 4.45821349641793E-02 -1.57465305908203E-02 -1.57465305908203E-02 -5.17568092307780E-02 -1.48275194025347E-03 5.56488442613568E-02 6.29734616026495E-02 6.82773829071392E-04 -1.11922781152271E-02 -3.80443829712682E-02 5.56488442613568E-02 -1.48275194025347E-03 6.29734616026495E-02 -1.11922781152271E-02 6.82773829071393E-04 -3.80443829712682E-02 -1.05338065185328E-02 -1.05338065185328E-02 3.37586761363794E-02 -3.68574875931594E-02 -3.68574875931594E-02 -3.57789615858255E-02 3.95480409876344E-02 -1.25331306699305E-03 2.84695954761935E-02 -1.90437318587511E-02 -1.90437318587511E-02 -9.76023884991049E-02 -1.25331306699305E-03 3.95480409876344E-02 2.84695954761935E-02 Scale of Primitive Cell (acell) [bohr] 1.18273060735363E+01 1.18273060735363E+01 2.99678363341401E+01 Real space primitive translations (rprimd) [bohr] 1.02424470596825E+01 -5.91365303676817E+00 0.00000000000000E+00 1.02424470596825E+01 5.91365303676817E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99678363341401E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63032036513026E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18270458699405E+01 1.18270458699405E+01 2.99678363341401E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.58921854278283E-07 0.00000000000000E+00 3.70105542842080E-06 0.00000000000000E+00 -4.33469453004431E-05 0.00000000000000E+00 3.70105542842080E-06 0.00000000000000E+00 8.24318695092709E-06 Total energy (etotal) [Ha]= -8.68408352484563E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.41996E-04 Relative = 1.63513E-06 --- Iteration: (110/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.842135434341 -8.684E+01 3.839E-06 3.666E-01 3.669E-02 3.550E-02 ETOT 2 -86.841064153005 1.071E-03 1.036E-06 3.375E-02 2.725E-02 1.012E-02 ETOT 3 -86.840989812247 7.434E-05 3.595E-06 4.962E-03 6.791E-03 3.325E-03 ETOT 4 -86.840974517450 1.529E-05 1.755E-06 1.869E-03 2.165E-03 2.022E-03 ETOT 5 -86.840973171302 1.346E-06 2.269E-07 2.436E-04 8.199E-04 1.441E-03 ETOT 6 -86.840971861232 1.310E-06 1.547E-07 9.693E-05 3.740E-04 1.092E-03 ETOT 7 -86.840971745229 1.160E-07 3.628E-08 3.325E-05 3.909E-04 1.130E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.909E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.98927918E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.04319456E-05 sigma(3 1)= 1.72109197E-06 sigma(3 3)= -1.32588190E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89965084 2 1.20000 2.63072806 3 1.90363 0.91418794 4 1.20000 2.59264619 5 1.90363 0.91418794 6 1.20000 2.59264619 7 1.90363 0.91296546 8 1.20000 2.62176192 9 1.41465 4.67965299 10 1.50737 2.82278890 11 1.41465 4.67965299 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810440133289021 Compensation charge over fine fft grid = 1.810445242153377 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04061 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04061 38.79249 0.00000 -0.00005 0.00045 0.00000 0.01210 -0.07374 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01376 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01434 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01383 0.00000 0.00000 -0.01376 0.00000 0.00000 19.67841 0.00000 0.00000 -0.00061 0.01210 0.00000 -0.01434 0.00010 0.00000 19.54569 0.01711 0.00354 -0.07374 0.00000 0.00010 -0.01383 0.00000 0.01711 19.63279 Atom # 11 0.64658 -1.86266 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86266 5.43553 -0.00718 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00718 -0.36423 -0.00114 -0.00098 1.26513 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36173 0.00026 0.00606 1.25170 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36155 0.00524 -0.00157 1.25103 -0.01887 0.05137 1.26513 0.00606 0.00524 -1.85256 -0.03081 -0.02693 -0.01489 0.04059 0.00606 1.25170 -0.00157 -0.03081 -1.78343 0.00877 -0.00543 0.01487 0.00524 -0.00157 1.25103 -0.02693 0.00877 -1.78133 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01658 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27305 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01658 -0.00004 0.00000 0.45499 0.10460 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10460 0.97730 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00848 0.03328 -0.00891 0.00368 0.00686 -0.01358 -0.00974 -0.00322 0.03328 0.00241 -0.03759 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00891 -0.03759 1.88928 0.01708 -0.00378 0.05858 0.00961 0.00843 0.00368 -0.02733 0.01708 1.89969 0.08643 0.00948 0.03558 0.00085 0.00686 -0.01017 -0.00378 0.08643 1.74688 0.00852 0.00087 0.02902 -0.01358 -0.00186 0.05858 0.00948 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00961 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47667186111193E+00 2.48771304101340E-16 -1.90599141860373E-01 6.98563504437257E+00 7.75067264528174E-16 4.13668313882185E-01 8.73324010143494E+00 -3.19994871369507E+00 3.94685196596819E-01 1.20908881100571E+01 -2.96690526567482E+00 -3.23955293718088E-01 8.73324010143494E+00 3.19994871369507E+00 3.94685196596819E-01 1.20908881100571E+01 2.96690526567482E+00 -3.23955293718087E-01 1.37763895186623E+01 -4.80977760068591E-15 -3.22880160722739E-01 1.71597358839369E+01 4.25447115551726E-15 -4.40059544664387E-01 8.34908706950396E+00 -2.16987047923299E+00 3.92274447256186E+00 7.80768424426644E+00 2.13250677222526E-15 3.04235949938364E+00 8.34908706950395E+00 2.16987047923298E+00 3.92274447256186E+00 Reduced coordinates (xred) 1.69707565320786E-01 1.69707565320786E-01 -6.35970215484903E-03 3.40991374210643E-01 3.40991374210643E-01 1.38028284991784E-02 6.96835694316058E-01 1.55759531338839E-01 1.31694207580568E-02 8.41030778498587E-01 3.39359701647319E-01 -1.08093832922026E-02 1.55759531338839E-01 6.96835694316059E-01 1.31694207580568E-02 3.39359701647319E-01 8.41030778498587E-01 -1.08093832922026E-02 6.72469999332993E-01 6.72469999332992E-01 -1.07735094390439E-02 8.37622046240301E-01 8.37622046240302E-01 -1.46834220088681E-02 5.90996491072674E-01 2.24095237925651E-01 1.30889815303311E-01 3.81118246651021E-01 3.81118246651021E-01 1.01514099566249E-01 2.24095237925652E-01 5.90996491072673E-01 1.30889815303311E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13015E-03 5.68461E-04 (free atoms) 5.62040883471562E-04 -2.16505467135831E-21 -3.33426341296576E-04 2.61784477409261E-05 -1.16536382248854E-21 4.21662261814254E-04 3.29868171933405E-04 9.74693046789019E-06 -8.22465882431814E-04 -5.63488572124206E-05 -2.26814212995083E-05 7.25115017151216E-04 3.29868171933405E-04 -9.74693046789016E-06 -8.22465882431814E-04 -5.63488572124206E-05 2.26814212995083E-05 7.25115017151216E-04 8.25766729691340E-04 -4.66846881417680E-20 -1.56588606548250E-04 -7.11088427832930E-04 -3.98930210975549E-20 -6.75663420905009E-04 -9.53894627393267E-04 2.12276066279470E-04 1.03443304090761E-03 6.57852992273668E-04 3.91379264353251E-20 -1.13014824431844E-03 -9.53894627393267E-04 -2.12276066279469E-04 1.03443304090761E-03 Reduced forces (fred) -5.75705544024069E-03 -5.75705544024069E-03 9.99272811484046E-03 -2.68149131879978E-04 -2.68149131879978E-04 -1.26371429510143E-02 -3.32123737836096E-03 -3.43652494690429E-03 2.46491561371964E-02 4.43049486108191E-04 7.11327373320137E-04 -2.17315680284987E-02 -3.43652494690429E-03 -3.32123737836096E-03 2.46491561371964E-02 7.11327373320137E-04 4.43049486108191E-04 -2.17315680284987E-02 -8.45843244387369E-03 -8.45843244387369E-03 4.69293267302650E-03 7.28376817832489E-03 7.28376817832489E-03 2.02495124890005E-02 1.10262727946440E-02 8.51545242694710E-03 -3.10017741567785E-02 -6.73847091808467E-03 -6.73847091808467E-03 3.38703417703083E-02 8.51545242694710E-03 1.10262727946440E-02 -3.10017741567785E-02 Scale of Primitive Cell (acell) [bohr] 1.18280897686849E+01 1.18280897686849E+01 2.99698220481990E+01 Real space primitive translations (rprimd) [bohr] 1.02431257396811E+01 -5.91404488434246E+00 0.00000000000000E+00 1.02431257396811E+01 5.91404488434246E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698220481990E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104206446636E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278295478476E+01 1.18278295478476E+01 2.99698220481990E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.98927918389628E-05 0.00000000000000E+00 1.72109197205296E-06 0.00000000000000E+00 -7.04319456028492E-05 0.00000000000000E+00 1.72109197205296E-06 0.00000000000000E+00 -1.32588189828205E-05 Total energy (etotal) [Ha]= -8.68409717452294E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.36497E-04 Relative =-1.57180E-06 --- Iteration: (111/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840994091549 -8.684E+01 1.008E-07 6.534E-03 4.118E-03 4.144E-03 ETOT 2 -86.840976245739 1.785E-05 2.394E-08 4.253E-04 3.746E-03 1.688E-03 ETOT 3 -86.840975469725 7.760E-07 4.201E-08 6.141E-05 6.176E-04 1.747E-03 ETOT 4 -86.840975368323 1.014E-07 1.079E-08 1.584E-05 1.914E-04 1.825E-03 ETOT 5 -86.840975398118 -2.980E-08 1.937E-09 5.825E-06 1.097E-04 1.831E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.097E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.88174890E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.14291218E-05 sigma(3 1)= 1.52240889E-06 sigma(3 3)= -4.32072113E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89903790 2 1.20000 2.63182089 3 1.90363 0.91448464 4 1.20000 2.59188210 5 1.90363 0.91448464 6 1.20000 2.59188210 7 1.90363 0.91306230 8 1.20000 2.62110906 9 1.41465 4.68134035 10 1.50737 2.82413063 11 1.41465 4.68134035 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810736587320475 Compensation charge over fine fft grid = 1.810736747938215 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04076 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04076 38.79150 0.00000 -0.00005 0.00045 0.00000 0.01226 -0.07388 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01354 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01412 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01361 0.00000 0.00000 -0.01354 0.00000 0.00000 19.67132 0.00000 0.00000 -0.00062 0.01226 0.00000 -0.01412 0.00010 0.00000 19.53858 0.01711 0.00354 -0.07388 0.00000 0.00010 -0.01361 0.00000 0.01711 19.62561 Atom # 11 0.64664 -1.86286 0.00266 0.00209 0.00076 -0.01889 -0.01489 -0.00543 -1.86286 5.43616 -0.00719 -0.00567 -0.00208 0.05141 0.04059 0.01487 0.00266 -0.00719 -0.36435 -0.00114 -0.00098 1.26582 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25235 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00156 1.25168 -0.01889 0.05141 1.26582 0.00606 0.00524 -1.85614 -0.03081 -0.02691 -0.01489 0.04059 0.00606 1.25235 -0.00156 -0.03081 -1.78684 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25168 -0.02691 0.00875 -1.78476 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01679 -0.11309 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27263 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01679 -0.00004 0.00000 0.45483 0.10460 0.00000 -0.00042 -0.00015 -0.11309 0.00007 0.00000 0.10460 0.97647 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03333 -0.00915 0.00358 0.00679 -0.01361 -0.00975 -0.00322 0.03333 0.00241 -0.03761 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00915 -0.03761 1.88998 0.01741 -0.00365 0.05864 0.00962 0.00842 0.00358 -0.02732 0.01741 1.90016 0.08636 0.00949 0.03559 0.00085 0.00679 -0.01016 -0.00365 0.08636 1.74722 0.00852 0.00087 0.02904 -0.01361 -0.00186 0.05864 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47694239345410E+00 5.00001624103533E-16 -1.90889115189203E-01 6.98703392470047E+00 1.76542190407420E-15 4.14000988614880E-01 8.73265907096260E+00 -3.20160101577416E+00 3.95404466828790E-01 1.20909153859191E+01 -2.96657949145624E+00 -3.24390169997650E-01 8.73265907096260E+00 3.20160101577416E+00 3.95404466828789E-01 1.20909153859191E+01 2.96657949145624E+00 -3.24390169997649E-01 1.37767516002882E+01 -6.66761548650328E-15 -3.23446150101800E-01 1.71611726749928E+01 7.65166436057289E-15 -4.41702118254447E-01 8.34843939086609E+00 -2.16940772313874E+00 3.92311486506873E+00 7.80789181240490E+00 2.53465256061072E-15 3.04333994053198E+00 8.34843939086609E+00 2.16940772313874E+00 3.92311486506874E+00 Reduced coordinates (xred) 1.69718762093385E-01 1.69718762093386E-01 -6.36930227861131E-03 3.41055621352016E-01 3.41055621352016E-01 1.38137653240127E-02 6.96938776471847E-01 1.55589634753849E-01 1.31932644197627E-02 8.40994613527660E-01 3.39384558550299E-01 -1.08237656551409E-02 1.55589634753849E-01 6.96938776471847E-01 1.31932644197627E-02 3.39384558550298E-01 8.40994613527660E-01 -1.08237656551409E-02 6.72479714265894E-01 6.72479714265893E-01 -1.07922670122365E-02 8.37682265876475E-01 8.37682265876476E-01 -1.47380551556175E-02 5.90918758217347E-01 2.24100093689413E-01 1.30900624818599E-01 3.81123867756692E-01 3.81123867756693E-01 1.01545611957007E-01 2.24100093689413E-01 5.90918758217346E-01 1.30900624818599E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83101E-03 8.73423E-04 (free atoms) 6.08920670663196E-04 -2.35651064623123E-20 -8.80604194980859E-04 -2.14814290265902E-04 4.81140376270686E-21 9.53092652305867E-04 7.58754951523565E-04 7.13294190131625E-04 -1.52089950964922E-03 -6.43113303881420E-05 -2.24414367351345E-04 1.38324980573656E-03 7.58754951523565E-04 -7.13294190131625E-04 -1.52089950964922E-03 -6.43113303881420E-05 2.24414367351345E-04 1.38324980573656E-03 7.88184154871654E-04 -5.76854727139155E-21 -7.86833381462513E-04 -1.33363829692763E-03 2.47702084053470E-20 -8.43888457614948E-05 -8.37469562949087E-04 -2.74289907012432E-04 1.45252401889693E-03 4.37399645286005E-04 6.84193323575621E-21 -1.83101486006954E-03 -8.37469562949087E-04 2.74289907012432E-04 1.45252401889693E-03 Reduced forces (fred) -6.23732481890959E-03 -6.23732481890959E-03 2.63918633876562E-02 2.20039582934944E-03 2.20039582934944E-03 -2.85643552674446E-02 -3.55361057775572E-03 -1.19906181489651E-02 4.55816271530343E-02 -6.68455509270233E-04 1.98596919042074E-03 -4.14562411944844E-02 -1.19906181489651E-02 -3.55361057775572E-03 4.55816271530343E-02 1.98596919042074E-03 -6.68455509270233E-04 -4.14562411944844E-02 -8.07356496158669E-03 -8.07356496158669E-03 2.35815355306791E-02 1.36607864532094E-02 1.36607864532094E-02 2.52914862485724E-03 6.95622554764037E-03 1.02005895901165E-02 -4.35324016084778E-02 -4.48039259424922E-03 -4.48039259424922E-03 5.48758390241080E-02 1.02005895901165E-02 6.95622554764037E-03 -4.35324016084778E-02 Scale of Primitive Cell (acell) [bohr] 1.18282297654106E+01 1.18282297654106E+01 2.99701767696324E+01 Real space primitive translations (rprimd) [bohr] 1.02432469768456E+01 -5.91411488270531E+00 0.00000000000000E+00 1.02432469768456E+01 5.91411488270531E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99701767696324E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63117099653228E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279695414933E+01 1.18279695414933E+01 2.99701767696324E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.88174889868437E-06 0.00000000000000E+00 1.52240888687317E-06 0.00000000000000E+00 -6.14291218122330E-05 0.00000000000000E+00 1.52240888687317E-06 0.00000000000000E+00 -4.32072113046383E-06 Total energy (etotal) [Ha]= -8.68409753981180E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.65289E-06 Relative =-4.20641E-08 --- Iteration: (112/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840981856510 -8.684E+01 4.305E-07 1.681E-03 2.376E-03 2.814E-03 ETOT 2 -86.840977439548 4.417E-06 3.641E-09 2.770E-04 1.874E-03 1.697E-03 ETOT 3 -86.840976965759 4.738E-07 2.077E-08 3.186E-05 4.133E-04 1.756E-03 ETOT 4 -86.840976896468 6.929E-08 6.225E-09 1.382E-05 1.862E-04 1.600E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.862E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.19310123E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.81327090E-05 sigma(3 1)= 1.65462579E-06 sigma(3 3)= -1.55640634E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945813 2 1.20000 2.63182611 3 1.90363 0.91429732 4 1.20000 2.59124384 5 1.90363 0.91429732 6 1.20000 2.59124384 7 1.90363 0.91282757 8 1.20000 2.62340714 9 1.41465 4.68041957 10 1.50737 2.82211611 11 1.41465 4.68041957 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810680838943553 Compensation charge over fine fft grid = 1.810632644575339 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04082 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04082 38.79074 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07387 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01345 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01403 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01352 0.00000 0.00000 -0.01345 0.00000 0.00000 19.66818 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01403 0.00010 0.00000 19.53545 0.01711 0.00354 -0.07387 0.00000 0.00010 -0.01352 0.00000 0.01711 19.62248 Atom # 11 0.64666 -1.86292 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86292 5.43636 -0.00719 -0.00567 -0.00208 0.05138 0.04059 0.01487 0.00266 -0.00719 -0.36438 -0.00114 -0.00098 1.26597 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36188 0.00026 0.00606 1.25251 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25184 -0.01888 0.05138 1.26597 0.00606 0.00524 -1.85695 -0.03080 -0.02692 -0.01489 0.04059 0.00606 1.25251 -0.00157 -0.03080 -1.78772 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25184 -0.02692 0.00876 -1.78563 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01678 -0.11307 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27288 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01678 -0.00004 0.00000 0.45491 0.10464 0.00000 -0.00042 -0.00015 -0.11307 0.00007 0.00000 0.10464 0.97681 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00852 0.03330 -0.00903 0.00364 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03761 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00903 -0.03761 1.88966 0.01726 -0.00371 0.05862 0.00962 0.00843 0.00364 -0.02733 0.01726 1.89999 0.08639 0.00949 0.03558 0.00085 0.00682 -0.01017 -0.00371 0.08639 1.74713 0.00852 0.00087 0.02903 -0.01360 -0.00186 0.05862 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47680212051719E+00 1.78122581631037E-16 -1.90763238798202E-01 6.98639378363288E+00 9.45228714718488E-16 4.13939825936570E-01 8.73299793366804E+00 -3.20076776142091E+00 3.95116116025742E-01 1.20908596713734E+01 -2.96674365916103E+00 -3.24370976355651E-01 8.73299793366804E+00 3.20076776142091E+00 3.95116116025742E-01 1.20908596713734E+01 2.96674365916103E+00 -3.24370976355651E-01 1.37765127382575E+01 -1.00169031866738E-14 -3.23316299234669E-01 1.71604610068998E+01 5.57225624313824E-15 -4.40899458073789E-01 8.34877569620925E+00 -2.16963880428213E+00 3.92305936833578E+00 7.80785553339747E+00 3.17322663245025E-15 3.04294049768416E+00 8.34877569620924E+00 2.16963880428213E+00 3.92305936833579E+00 Reduced coordinates (xred) 1.69712748647602E-01 1.69712748647602E-01 -6.36513348983633E-03 3.41026049529239E-01 3.41026049529239E-01 1.38117923843444E-02 6.96888294205625E-01 1.55677386487280E-01 1.31837079215768E-02 8.41009904398992E-01 3.39369626683435E-01 -1.08231783950594E-02 1.55677386487280E-01 6.96888294205625E-01 1.31837079215768E-02 3.39369626683435E-01 8.41009904398992E-01 -1.08231783950594E-02 6.72471358030752E-01 6.72471358030750E-01 -1.07879873346328E-02 8.37651642109485E-01 8.37651642109486E-01 -1.47113454558448E-02 5.90957613429584E-01 2.24098074027948E-01 1.30899416078930E-01 3.81123969004932E-01 3.81123969004933E-01 1.01532782686070E-01 2.24098074027948E-01 5.90957613429583E-01 1.30899416078931E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60032E-03 8.24303E-04 (free atoms) 5.78839283645464E-04 -4.55471619900657E-20 -9.26470902143000E-04 -1.42176455270508E-04 -1.46606857888552E-20 9.93769873259108E-04 6.01309274033614E-04 4.98574209911565E-04 -1.60031826821779E-03 -1.08104554906241E-05 -1.69423826712183E-04 1.41623540206443E-03 6.01309274033614E-04 -4.98574209911565E-04 -1.60031826821779E-03 -1.08104554906241E-05 1.69423826712183E-04 1.41623540206443E-03 7.29036360701937E-04 1.29373132450432E-20 -8.47623353946778E-04 -1.04908051151695E-03 2.82339602706282E-20 8.44032051879302E-05 -9.07202717816070E-04 -7.08768363801602E-05 1.28132485532047E-03 5.16789120986220E-04 2.77239410892217E-22 -1.49856280069147E-03 -9.07202717816070E-04 7.08768363801602E-05 1.28132485532047E-03 Reduced forces (fred) -5.92916461743262E-03 -5.92916461743262E-03 2.77663603170773E-02 1.45634139188489E-03 1.45634139188489E-03 -2.97833124703031E-02 -3.21071847694517E-03 -9.10793981894861E-03 4.79615857924458E-02 -8.91253431564894E-04 1.11272067473354E-03 -4.24446168536571E-02 -9.10793981894861E-03 -3.21071847694517E-03 4.79615857924458E-02 1.11272067473354E-03 -8.91253431564894E-04 -4.24446168536571E-02 -7.46766281561382E-03 -7.46766281561382E-03 2.54032969674671E-02 1.07459379925815E-02 1.07459379925815E-02 -2.52956655383716E-03 8.87348415604165E-03 9.71182754373695E-03 -3.84013437807501E-02 -5.29357259847340E-03 -5.29357259847340E-03 4.49119714235186E-02 9.71182754373695E-03 8.87348415604165E-03 -3.84013437807501E-02 Scale of Primitive Cell (acell) [bohr] 1.18281716638521E+01 1.18281716638521E+01 2.99700295528456E+01 Real space primitive translations (rprimd) [bohr] 1.02431966608960E+01 -5.91408583192606E+00 0.00000000000000E+00 1.02431966608960E+01 5.91408583192606E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99700295528456E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63111748666767E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279114412130E+01 1.18279114412130E+01 2.99700295528456E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.19310123349369E-06 0.00000000000000E+00 1.65462578877506E-06 0.00000000000000E+00 -5.81327090130038E-05 0.00000000000000E+00 1.65462578877506E-06 0.00000000000000E+00 -1.55640633611552E-06 Total energy (etotal) [Ha]= -8.68409768964684E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.49835E-06 Relative =-1.72540E-08 --- Iteration: (113/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841000243325 -8.684E+01 1.895E-07 8.142E-03 4.791E-03 4.875E-03 ETOT 2 -86.840979264660 2.098E-05 2.394E-08 1.468E-03 4.252E-03 1.916E-03 ETOT 3 -86.840976852041 2.413E-06 1.134E-07 1.538E-04 8.659E-04 2.106E-03 ETOT 4 -86.840976543669 3.084E-07 3.506E-08 6.511E-05 4.197E-04 1.757E-03 ETOT 5 -86.840976491372 5.230E-08 2.939E-09 1.100E-05 1.078E-04 1.666E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.078E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.62552745E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.53221935E-05 sigma(3 1)= 1.91868637E-06 sigma(3 3)= 4.26538912E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90008206 2 1.20000 2.63079462 3 1.90363 0.91414582 4 1.20000 2.59275664 5 1.90363 0.91414582 6 1.20000 2.59275664 7 1.90363 0.91282325 8 1.20000 2.61938788 9 1.41465 4.67959210 10 1.50737 2.82253263 11 1.41465 4.67959210 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810460904973747 Compensation charge over fine fft grid = 1.810413359648002 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04085 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04085 38.79006 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01340 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01398 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01347 0.00000 0.00000 -0.01340 0.00000 0.00000 19.66623 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01398 0.00010 0.00000 19.53351 0.01710 0.00354 -0.07382 0.00000 0.00010 -0.01347 0.00000 0.01710 19.62060 Atom # 11 0.64668 -1.86297 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86297 5.43653 -0.00718 -0.00567 -0.00208 0.05133 0.04058 0.01487 0.00265 -0.00718 -0.36439 -0.00114 -0.00098 1.26604 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36190 0.00026 0.00606 1.25262 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36172 0.00524 -0.00157 1.25195 -0.01886 0.05133 1.26604 0.00606 0.00524 -1.85738 -0.03081 -0.02692 -0.01489 0.04058 0.00606 1.25262 -0.00157 -0.03081 -1.78831 0.00877 -0.00543 0.01487 0.00524 -0.00157 1.25195 -0.02692 0.00877 -1.78619 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01680 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27337 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01680 -0.00004 0.00000 0.45504 0.10462 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10462 0.97768 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03326 -0.00873 0.00375 0.00689 -0.01356 -0.00974 -0.00322 0.03326 0.00241 -0.03757 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00873 -0.03757 1.88893 0.01689 -0.00387 0.05856 0.00962 0.00843 0.00375 -0.02733 0.01689 1.89963 0.08644 0.00949 0.03558 0.00086 0.00689 -0.01017 -0.00387 0.08644 1.74689 0.00852 0.00087 0.02902 -0.01356 -0.00186 0.05856 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47664132636832E+00 2.19921179104237E-16 -1.90264546210764E-01 6.98490633542387E+00 -1.93229672800883E-16 4.13434890942770E-01 8.73358335765557E+00 -3.19888071935654E+00 3.94285028351301E-01 1.20908556265161E+01 -2.96712494084404E+00 -3.23844290179939E-01 8.73358335765557E+00 3.19888071935654E+00 3.94285028351301E-01 1.20908556265161E+01 2.96712494084405E+00 -3.23844290179939E-01 1.37761516257324E+01 7.40374839834251E-16 -3.22519413236305E-01 1.71589105502485E+01 -1.52924878619945E-16 -4.39198327180507E-01 8.34933009931370E+00 -2.17020252997802E+00 3.92261849770895E+00 7.80764474827896E+00 1.17625793247462E-16 3.04179306910190E+00 8.34933009931370E+00 2.17020252997802E+00 3.92261849770895E+00 Reduced coordinates (xred) 1.69707265128914E-01 1.69707265128915E-01 -6.34858226411860E-03 3.40958195018830E-01 3.40958195018830E-01 1.37951366572496E-02 6.96767043750667E-01 1.55867673073215E-01 1.31561606607767E-02 8.41053664255377E-01 3.39341923798000E-01 -1.08057552387872E-02 1.55867673073215E-01 6.96767043750667E-01 1.31561606607767E-02 3.39341923798000E-01 8.41053664255377E-01 -1.08057552387872E-02 6.72463103591553E-01 6.72463103591553E-01 -1.07615478946761E-02 8.37587633785681E-01 8.37587633785681E-01 -1.46547886398133E-02 5.91040572698729E-01 2.24080599604187E-01 1.30886529936441E-01 3.81118991849716E-01 3.81118991849717E-01 1.01495911425493E-01 2.24080599604187E-01 5.91040572698730E-01 1.30886529936441E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66648E-03 7.64867E-04 (free atoms) 4.36915567844700E-04 -1.73694410519707E-20 -1.02357467501679E-03 1.26033152934089E-04 -8.51208793737054E-21 1.10878362283829E-03 2.41321723513375E-04 -2.09312453415962E-04 -1.66648295437143E-03 3.84896055073550E-05 1.70242311521718E-05 1.40494148952540E-03 2.41321723513375E-04 2.09312453415962E-04 -1.66648295437143E-03 3.84896055073550E-05 -1.70242311521718E-05 1.40494148952540E-03 6.75923795788836E-04 2.80917282770041E-20 -9.11491073072739E-04 -4.07356840782429E-04 -2.04464700461806E-20 2.43660375029186E-04 -1.05134317131105E-03 4.64206399665860E-04 9.52190379327512E-04 7.11548008795451E-04 4.40380110355983E-20 -7.98676078740903E-04 -1.05134317131105E-03 -4.64206399665860E-04 9.52190379327512E-04 Reduced forces (fred) -4.47534970924401E-03 -4.47534970924400E-03 3.06761357028644E-02 -1.29096437813167E-03 -1.29096437813167E-03 -3.32298147946489E-02 -3.70974598209949E-03 -1.23399685813606E-03 4.99438472859537E-02 -2.93569742648006E-04 -4.94932464613626E-04 -4.21055511035953E-02 -1.23399685813606E-03 -3.70974598209949E-03 4.99438472859537E-02 -4.94932464613626E-04 -2.93569742648006E-04 -4.21055511035953E-02 -6.92352386955892E-03 -6.92352386955892E-03 2.73170336586044E-02 4.17257807486091E-03 4.17257807486091E-03 -7.30240686121264E-03 1.35142829942102E-02 8.02364653873340E-03 -2.85367760693507E-02 -7.28842460337271E-03 -7.28842460337272E-03 2.39360120683775E-02 8.02364653873340E-03 1.35142829942102E-02 -2.85367760693507E-02 Scale of Primitive Cell (acell) [bohr] 1.18280068078101E+01 1.18280068078101E+01 2.99696118432796E+01 Real space primitive translations (rprimd) [bohr] 1.02430538955635E+01 -5.91400340390503E+00 0.00000000000000E+00 1.02430538955635E+01 5.91400340390503E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696118432796E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63096566185544E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277465887979E+01 1.18277465887979E+01 2.99696118432796E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.62552745484311E-06 0.00000000000000E+00 1.91868636577448E-06 0.00000000000000E+00 -5.53221934933135E-05 0.00000000000000E+00 1.91868636577448E-06 0.00000000000000E+00 4.26538911595158E-07 Total energy (etotal) [Ha]= -8.68409764913717E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.05097E-07 Relative = 4.66481E-09 --- Iteration: (114/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840982845635 -8.684E+01 2.341E-08 1.715E-03 2.798E-03 2.555E-03 ETOT 2 -86.840977708528 5.137E-06 4.147E-09 2.444E-04 1.810E-03 1.138E-03 ETOT 3 -86.840977179357 5.292E-07 2.374E-08 2.252E-05 4.803E-04 1.127E-03 ETOT 4 -86.840977082891 9.647E-08 1.297E-08 1.325E-05 1.821E-04 1.309E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.821E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02591881E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.05799737E-05 sigma(3 1)= 1.76924562E-06 sigma(3 3)= -4.14569642E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89987455 2 1.20000 2.63091505 3 1.90363 0.91382399 4 1.20000 2.59281972 5 1.90363 0.91382399 6 1.20000 2.59281972 7 1.90363 0.91299792 8 1.20000 2.62038410 9 1.41465 4.67961132 10 1.50737 2.82217888 11 1.41465 4.67961132 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810444110080598 Compensation charge over fine fft grid = 1.810468491499599 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04077 38.79104 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01353 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01410 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01359 0.00000 0.00000 -0.01353 0.00000 0.00000 19.67052 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01410 0.00010 0.00000 19.53779 0.01710 0.00354 -0.07379 0.00000 0.00010 -0.01359 0.00000 0.01710 19.62489 Atom # 11 0.64664 -1.86286 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86286 5.43619 -0.00718 -0.00567 -0.00208 0.05136 0.04059 0.01487 0.00266 -0.00718 -0.36434 -0.00114 -0.00098 1.26575 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36184 0.00026 0.00606 1.25231 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36166 0.00524 -0.00157 1.25164 -0.01887 0.05136 1.26575 0.00606 0.00524 -1.85580 -0.03082 -0.02692 -0.01489 0.04059 0.00606 1.25231 -0.00157 -0.03082 -1.78667 0.00877 -0.00543 0.01487 0.00524 -0.00157 1.25164 -0.02692 0.00877 -1.78457 Augmentation waves occupancies Rhoij: Atom # 1 1.16788 -0.00155 0.00000 0.01671 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27305 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01671 -0.00004 0.00000 0.45493 0.10460 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10460 0.97733 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00885 0.00371 0.00686 -0.01358 -0.00974 -0.00322 0.03329 0.00241 -0.03758 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00885 -0.03758 1.88920 0.01704 -0.00380 0.05859 0.00961 0.00843 0.00371 -0.02732 0.01704 1.89974 0.08642 0.00949 0.03558 0.00085 0.00686 -0.01017 -0.00380 0.08642 1.74692 0.00852 0.00087 0.02903 -0.01358 -0.00186 0.05859 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00961 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47676905994794E+00 8.49974952164525E-17 -1.90418277845995E-01 6.98553223246455E+00 1.40452286035651E-15 4.13555937568955E-01 8.73325827081966E+00 -3.19970158346645E+00 3.94585983255658E-01 1.20908910596123E+01 -2.96696886318324E+00 -3.23919490624534E-01 8.73325827081966E+00 3.19970158346645E+00 3.94585983255658E-01 1.20908910596123E+01 2.96696886318323E+00 -3.23919490624534E-01 1.37763889312640E+01 -5.84149966858699E-15 -3.22711203241544E-01 1.71595766841612E+01 1.05873178055244E-15 -4.39971077896833E-01 8.34902830425398E+00 -2.16998846533628E+00 3.92270613781341E+00 7.80769981043920E+00 1.50521820230210E-15 3.04221512115895E+00 8.34902830425397E+00 2.16998846533628E+00 3.92270613781342E+00 Reduced coordinates (xred) 1.69712665148349E-01 1.69712665148349E-01 -6.35368058308984E-03 3.40987069376706E-01 3.40987069376706E-01 1.37991077341772E-02 6.96817146282119E-01 1.55781637826859E-01 1.31661378756851E-02 8.41038059738679E-01 3.39355179135730E-01 -1.08082112775433E-02 1.55781637826859E-01 6.96817146282119E-01 1.31661378756851E-02 3.39355179135730E-01 8.41038059738679E-01 -1.08082112775433E-02 6.72471378262907E-01 6.72471378262906E-01 -1.07678943911029E-02 8.37616028465826E-01 8.37616028465827E-01 -1.46805008761558E-02 5.91004834706758E-01 2.24082863372998E-01 1.30888810165324E-01 3.81119804237942E-01 3.81119804237943E-01 1.01509494590235E-01 2.24082863372998E-01 5.91004834706757E-01 1.30888810165324E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30889E-03 6.80061E-04 (free atoms) 4.70142687624631E-04 1.95036143686308E-21 -7.63595016953180E-04 5.73456571777451E-05 -6.61595065915209E-22 8.61884760708615E-04 3.42027341123598E-04 -8.79939724027334E-05 -1.30888928876533E-03 -2.88398778009119E-05 -2.13348767633201E-05 1.14609449681343E-03 3.42027341123598E-04 8.79939724027334E-05 -1.30888928876533E-03 -2.88398778009119E-05 2.13348767633201E-05 1.14609449681343E-03 8.20492416698477E-04 -3.83684423667409E-20 -6.17891635054596E-04 -6.73534106929813E-04 -8.24719277683749E-21 -1.75439295584038E-04 -9.80840776965251E-04 2.76555704521725E-04 1.04799691901494E-03 6.60859972714089E-04 4.45803280354810E-20 -1.07536306724288E-03 -9.80840776965251E-04 -2.76555704521725E-04 1.04799691901494E-03 Reduced forces (fred) -4.81572058474621E-03 -4.81572058474621E-03 2.28847588729898E-02 -5.87397547565723E-04 -5.87397547565723E-04 -2.58304788365723E-02 -4.02382094128554E-03 -2.98302251518442E-03 3.92270969555978E-02 1.69234721612345E-04 4.21585030957344E-04 -3.43481762228997E-02 -2.98302251518442E-03 -4.02382094128554E-03 3.92270969555978E-02 4.21585030957344E-04 1.69234721612345E-04 -3.43481762228997E-02 -8.40438940077223E-03 -8.40438940077223E-03 1.85180635859608E-02 6.89908010620864E-03 6.89908010620864E-03 5.25787346322357E-03 1.16824138051939E-02 8.41129495311947E-03 -3.14082154267956E-02 -6.76925762753759E-03 -6.76925762753759E-03 3.22283723025931E-02 8.41129495311947E-03 1.16824138051939E-02 -3.14082154267956E-02 Scale of Primitive Cell (acell) [bohr] 1.18280650103802E+01 1.18280650103802E+01 2.99697593160079E+01 Real space primitive translations (rprimd) [bohr] 1.02431042989892E+01 -5.91403250519008E+00 0.00000000000000E+00 1.02431042989892E+01 5.91403250519008E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697593160079E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101926325511E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278047900875E+01 1.18278047900875E+01 2.99697593160079E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.02591881311731E-05 0.00000000000000E+00 1.76924561914859E-06 0.00000000000000E+00 -6.05799737358699E-05 0.00000000000000E+00 1.76924561914859E-06 0.00000000000000E+00 -4.14569641936875E-06 Total energy (etotal) [Ha]= -8.68409770828911E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.91519E-07 Relative =-6.81152E-09 --- Iteration: (115/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.963854186159 -8.696E+01 5.703E-04 4.395E+01 3.982E-01 3.984E-01 ETOT 2 -86.834934367466 1.289E-01 2.108E-04 4.229E+00 2.792E-01 1.199E-01 ETOT 3 -86.825816861650 9.118E-03 3.428E-04 6.181E-01 7.168E-02 4.823E-02 ETOT 4 -86.823989600092 1.827E-03 1.879E-04 2.120E-01 2.357E-02 5.307E-02 ETOT 5 -86.823877928495 1.117E-04 1.703E-05 3.117E-02 9.896E-03 5.692E-02 ETOT 6 -86.823729154714 1.488E-04 2.414E-05 1.427E-02 4.063E-03 5.932E-02 ETOT 7 -86.823639339286 8.982E-05 1.027E-05 3.988E-03 4.221E-03 5.967E-02 ETOT 8 -86.823614730370 2.461E-05 9.239E-06 1.960E-03 1.866E-03 5.974E-02 ETOT 9 -86.823598868938 1.586E-05 7.082E-06 1.282E-03 1.278E-03 6.020E-02 ETOT 10 -86.823595882262 2.987E-06 3.323E-06 6.053E-04 1.280E-03 6.066E-02 ETOT 11 -86.823607341915 -1.146E-05 3.977E-06 3.787E-04 8.428E-04 6.075E-02 ETOT 12 -86.823618929513 -1.159E-05 1.180E-06 2.471E-04 3.821E-04 6.063E-02 ETOT 13 -86.823633752048 -1.482E-05 1.040E-06 1.661E-04 2.503E-04 6.055E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.503E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.33579516E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.65572616E-04 sigma(3 1)= -2.21234788E-05 sigma(3 3)= -5.30549697E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87283785 2 1.20000 2.60714326 3 1.90363 0.93324720 4 1.20000 2.57308977 5 1.90363 0.93324720 6 1.20000 2.57308977 7 1.90363 0.88758691 8 1.20000 2.63389545 9 1.41465 4.72668306 10 1.50737 2.93516595 11 1.41465 4.72668306 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.827994327759737 Compensation charge over fine fft grid = 1.828012856035449 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33740 0.03933 0.00000 -0.00004 0.00009 0.00000 -0.00077 0.00354 0.03933 38.82141 0.00000 -0.00003 0.00055 0.00000 0.01472 -0.07441 0.00000 0.00000 0.07290 0.00000 0.00000 -0.01555 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.07301 -0.00002 0.00000 -0.01605 0.00011 0.00009 0.00055 0.00000 -0.00002 0.07291 0.00000 0.00011 -0.01554 0.00000 0.00000 -0.01555 0.00000 0.00000 19.75628 0.00000 0.00000 -0.00077 0.01472 0.00000 -0.01605 0.00011 0.00000 19.62403 0.01711 0.00354 -0.07441 0.00000 0.00011 -0.01554 0.00000 0.01711 19.70778 Atom # 11 0.64618 -1.86138 0.00289 0.00212 0.00076 -0.02049 -0.01503 -0.00542 -1.86138 5.43135 -0.00778 -0.00572 -0.00207 0.05549 0.04084 0.01478 0.00289 -0.00778 -0.36477 -0.00113 -0.00096 1.26769 0.00592 0.00513 0.00212 -0.00572 -0.00113 -0.36173 0.00023 0.00592 1.25142 -0.00139 0.00076 -0.00207 -0.00096 0.00023 -0.36163 0.00513 -0.00139 1.25120 -0.02049 0.05549 1.26769 0.00592 0.00513 -1.86377 -0.02981 -0.02619 -0.01503 0.04084 0.00592 1.25142 -0.00139 -0.02981 -1.78044 0.00786 -0.00542 0.01478 0.00513 -0.00139 1.25120 -0.02619 0.00786 -1.78079 Augmentation waves occupancies Rhoij: Atom # 1 1.17047 -0.00142 0.00000 0.01812 -0.11399 0.00000 -0.00006 0.00024 -0.00142 0.00000 0.00000 -0.00004 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00000 1.23797 0.00000 0.00000 -0.00168 0.00000 0.00000 0.01812 -0.00004 0.00000 0.44616 0.10137 0.00000 -0.00040 -0.00014 -0.11399 0.00011 0.00000 0.10137 0.93071 0.00000 -0.00014 -0.00134 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00040 -0.00014 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00014 -0.00134 0.00000 0.00000 0.00000 Atom # 11 2.01532 0.03670 -0.03141 -0.00516 0.00232 -0.01582 -0.01020 -0.00341 0.03670 0.00254 -0.03943 -0.02651 -0.00982 -0.00200 -0.00118 -0.00046 -0.03141 -0.03943 1.94316 0.04313 0.00759 0.06282 0.00947 0.00811 -0.00516 -0.02651 0.04313 1.92691 0.08096 0.00932 0.03584 0.00058 0.00232 -0.00982 0.00759 0.08096 1.76455 0.00821 0.00061 0.03025 -0.01582 -0.00200 0.06282 0.00932 0.00821 0.00246 0.00061 0.00043 -0.01020 -0.00118 0.00947 0.03584 0.00061 0.00061 0.00110 0.00010 -0.00341 -0.00046 0.00811 0.00058 0.03025 0.00043 0.00010 0.00073 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.50118611793938E+00 3.70842865787567E-16 -2.15563553051461E-01 7.09343249730380E+00 2.03476484797330E-16 4.29386293015633E-01 8.67333999648332E+00 -3.34215930912509E+00 4.44253224884973E-01 1.20985992821862E+01 -2.93956823174870E+00 -3.28424807659718E-01 8.67333999648332E+00 3.34215930912509E+00 4.44253224884973E-01 1.20985992821862E+01 2.93956823174870E+00 -3.28424807659718E-01 1.38205867007132E+01 1.25338821059361E-16 -3.49673695518961E-01 1.72761576229859E+01 6.51087803274644E-16 -5.74527021317866E-01 8.29456059857766E+00 -2.13297610984398E+00 3.93218754903838E+00 7.81507733455806E+00 -6.02343237929811E-17 3.11225829606703E+00 8.29456059857766E+00 2.13297610984398E+00 3.93218754903838E+00 Reduced coordinates (xred) 1.70766221298888E-01 1.70766221298888E-01 -7.18688075868126E-03 3.45973799392370E-01 3.45973799392370E-01 1.43157228744454E-02 7.05365029137250E-01 1.40698817426656E-01 1.48113858243267E-02 8.38418621820129E-01 3.41771184053056E-01 -1.09496707464259E-02 1.40698817426656E-01 7.05365029137251E-01 1.48113858243267E-02 3.41771184053056E-01 8.38418621820129E-01 -1.09496707464259E-02 6.74082807229765E-01 6.74082807229765E-01 -1.16581078692011E-02 8.42624201188601E-01 8.42624201188601E-01 -1.91547093022080E-02 5.84743241324604E-01 2.24371568937122E-01 1.31098985128360E-01 3.81171174746494E-01 3.81171174746494E-01 1.03762574644103E-01 2.24371568937122E-01 5.84743241324604E-01 1.31098985128360E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.05463E-02 2.58918E-02 (free atoms) 6.47584421821382E-03 -9.94179304410193E-19 2.33036104167269E-03 -1.81182198180459E-02 -6.06364491066773E-19 -4.33649011903921E-03 3.34499982767999E-02 6.05462819147598E-02 4.23131448249124E-03 -3.13370644262824E-03 -1.27942120551571E-02 5.05894335961028E-03 3.34499982767999E-02 -6.05462819147598E-02 4.23131448249124E-03 -3.13370644262824E-03 1.27942120551571E-02 5.05894335961028E-03 -2.19809987788001E-03 -5.68076466841951E-19 -1.06189338118235E-03 -5.07464737049803E-02 1.97164196147316E-18 -1.34091681799412E-02 9.30999985569038E-03 -4.42311120849960E-02 2.71710883789490E-02 -1.46656341970316E-02 -9.50859608315096E-19 -5.64455018036109E-02 9.30999985569038E-03 4.42311120849960E-02 2.71710883789490E-02 Reduced forces (fred) -6.63864776836161E-02 -6.63864776836161E-02 -6.98969306578346E-02 1.85737141766717E-01 1.85737141766717E-01 1.30068836428584E-01 1.54533653518187E-02 -7.01272075404814E-01 -1.26914194704308E-01 -4.36017931736688E-02 1.07851557624588E-01 -1.51738124215629E-01 -7.01272075404814E-01 1.54533653518187E-02 -1.26914194704308E-01 1.07851557624588E-01 -4.36017931736688E-02 -1.51738124215629E-01 2.25336038934997E-02 2.25336038934997E-02 3.18504672465860E-02 5.20222465306168E-01 5.20222465306168E-01 4.02195059774878E-01 -3.57236663848332E-01 1.66355575042668E-01 -8.14970575957663E-01 1.50343301124970E-01 1.50343301124970E-01 1.69302835696299E+00 1.66355575042668E-01 -3.57236663848332E-01 -8.14970575957663E-01 Scale of Primitive Cell (acell) [bohr] 1.18376458155709E+01 1.18376458155709E+01 2.99940350048351E+01 Real space primitive translations (rprimd) [bohr] 1.02514012762844E+01 -5.91882290778545E+00 0.00000000000000E+00 1.02514012762844E+01 5.91882290778545E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99940350048351E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63984985583661E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18373853844982E+01 1.18373853844982E+01 2.99940350048351E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.33579516136505E-05 0.00000000000000E+00 -2.21234787874429E-05 0.00000000000000E+00 -1.65572615937502E-04 0.00000000000000E+00 -2.21234787874429E-05 0.00000000000000E+00 -5.30549696741144E-05 Total energy (etotal) [Ha]= -8.68236337520480E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.73433E-02 Relative = 1.99734E-04 --- Iteration: (116/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.983411786904 -8.698E+01 5.208E+01 4.831E+01 3.961E-01 3.827E-01 ETOT 2 -86.857277979983 1.261E-01 2.021E-01 7.956E+00 3.147E-01 1.181E-01 ETOT 3 -86.843182116200 1.410E-02 2.454E-01 7.981E-01 7.174E-02 5.036E-02 ETOT 4 -86.841286047837 1.896E-03 3.855E-02 4.257E-01 3.258E-02 2.439E-02 ETOT 5 -86.840938629002 3.474E-04 3.134E-02 6.076E-02 8.335E-03 1.742E-02 ETOT 6 -86.840713351934 2.253E-04 1.754E-02 1.269E-02 5.486E-03 1.305E-02 ETOT 7 -86.840630768010 8.258E-05 3.663E-03 8.383E-03 4.908E-03 8.322E-03 ETOT 8 -86.840611726532 1.904E-05 9.904E-04 2.710E-03 2.309E-03 6.886E-03 ETOT 9 -86.840623860603 -1.213E-05 1.171E-03 1.563E-03 2.019E-03 5.295E-03 ETOT 10 -86.840655249335 -3.139E-05 8.678E-05 8.726E-04 1.284E-03 4.011E-03 ETOT 11 -86.840718625593 -6.338E-05 4.434E-05 4.481E-04 9.066E-04 3.162E-03 ETOT 12 -86.840777643096 -5.902E-05 5.746E-06 2.706E-04 6.204E-04 2.620E-03 ETOT 13 -86.840819013952 -4.137E-05 4.864E-07 1.834E-04 2.677E-04 2.361E-03 ETOT 14 -86.840879057661 -6.004E-05 4.500E-07 9.803E-05 3.685E-04 2.000E-03 At SCF step 14, forces are converged : for the second time, max diff in force= 3.685E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.47206189E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.59697945E-05 sigma(3 1)= 1.67256341E-06 sigma(3 3)= 2.89153831E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89965469 2 1.20000 2.63220586 3 1.90363 0.91465972 4 1.20000 2.59206319 5 1.90363 0.91465972 6 1.20000 2.59206319 7 1.90363 0.91302865 8 1.20000 2.62331200 9 1.41465 4.68043606 10 1.50737 2.82327671 11 1.41465 4.68043606 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810690794972855 Compensation charge over fine fft grid = 1.810694675575166 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04143 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04143 38.78504 0.00000 -0.00005 0.00045 0.00000 0.01239 -0.07387 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01255 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01313 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01262 0.00000 0.00000 -0.01255 0.00000 0.00000 19.63780 0.00000 0.00000 -0.00062 0.01239 0.00000 -0.01313 0.00010 0.00000 19.50505 0.01710 0.00354 -0.07387 0.00000 0.00010 -0.01262 0.00000 0.01710 19.59213 Atom # 11 0.64686 -1.86357 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86357 5.43853 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36475 -0.00114 -0.00098 1.26794 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36224 0.00026 0.00606 1.25448 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36207 0.00524 -0.00157 1.25382 -0.01887 0.05138 1.26794 0.00606 0.00524 -1.86735 -0.03080 -0.02691 -0.01489 0.04060 0.00606 1.25448 -0.00157 -0.03080 -1.79811 0.00877 -0.00543 0.01487 0.00524 -0.00157 1.25382 -0.02691 0.00877 -1.79605 Augmentation waves occupancies Rhoij: Atom # 1 1.16807 -0.00155 0.00000 0.01700 -0.11308 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27319 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01700 -0.00004 0.00000 0.45498 0.10457 0.00000 -0.00042 -0.00015 -0.11308 0.00007 0.00000 0.10457 0.97720 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03330 -0.00894 0.00372 0.00685 -0.01359 -0.00974 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00894 -0.03760 1.88952 0.01721 -0.00374 0.05861 0.00962 0.00842 0.00372 -0.02733 0.01721 1.90011 0.08643 0.00949 0.03558 0.00085 0.00685 -0.01017 -0.00374 0.08643 1.74712 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47692775524280E+00 4.70219882547115E-16 -1.90528039872696E-01 6.98612916879491E+00 1.85257086704043E-15 4.13619577417641E-01 8.73289898661949E+00 -3.20047015075364E+00 3.94835247984680E-01 1.20909552366367E+01 -2.96682429951786E+00 -3.23892657036965E-01 8.73289898661949E+00 3.20047015075364E+00 3.94835247984683E-01 1.20909552366367E+01 2.96682429951786E+00 -3.23892657036964E-01 1.37766596043282E+01 -5.26550047594101E-15 -3.22800174522868E-01 1.71601983444223E+01 3.70017197868098E-15 -4.40763925108667E-01 8.34868771413159E+00 -2.16982019421933E+00 3.92273035572870E+00 7.80772989187756E+00 1.64574131088544E-15 3.04258208950241E+00 8.34868771413158E+00 2.16982019421933E+00 3.92273035572871E+00 Reduced coordinates (xred) 1.69719769888807E-01 1.69719769888807E-01 -6.35731897230814E-03 3.41014918458826E-01 3.41014918458826E-01 1.38011790211677E-02 6.96861951890050E-01 1.55698533001447E-01 1.31744052719283E-02 8.41025790452725E-01 3.39369250775014E-01 -1.08072750601340E-02 1.55698533001447E-01 6.96861951890050E-01 1.31744052719283E-02 3.39369250775014E-01 8.41025790452724E-01 -1.08072750601339E-02 6.72482048083202E-01 6.72482048083201E-01 -1.07708223688743E-02 8.37643206670038E-01 8.37643206670038E-01 -1.47069001773943E-02 5.90971748496837E-01 2.24079617226448E-01 1.30889123356257E-01 3.81119831611480E-01 3.81119831611480E-01 1.01521355362301E-01 2.24079617226448E-01 5.90971748496837E-01 1.30889123356258E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.00017E-03 9.74415E-04 (free atoms) 4.52492424152729E-04 2.00130093898868E-20 -1.47322718588597E-03 -7.66383948223052E-05 9.82478647104356E-21 1.39462190826424E-03 6.05767787699458E-04 2.56475881480811E-04 -2.00017127393730E-03 -3.15671264960078E-05 -1.21260659574699E-04 1.99294201409039E-03 6.05767787699458E-04 -2.56475881480811E-04 -2.00017127393730E-03 -3.15671264960078E-05 1.21260659574699E-04 1.99294201409039E-03 7.19877211838802E-04 -3.42157689235221E-20 -1.45942742999134E-03 -9.42926430919856E-04 -6.92576664292942E-21 6.88524928410859E-04 -9.36681916609177E-04 1.24624952993857E-04 1.08295080546100E-03 5.72157700562084E-04 2.49097143195685E-20 -1.30193531202597E-03 -9.36681916609177E-04 -1.24624952993857E-04 1.08295080546100E-03 Reduced forces (fred) -4.63494461960581E-03 -4.63494461960581E-03 4.41524311170612E-02 7.85018039588160E-04 7.85018039588160E-04 -4.17966409586384E-02 -4.68815365618651E-03 -7.72177852592861E-03 5.99448783194505E-02 -3.93795602130157E-04 1.04048878548256E-03 -5.97282183226246E-02 -7.72177852592861E-03 -4.68815365618651E-03 5.99448783194505E-02 1.04048878548256E-03 -3.93795602130157E-04 -5.97282183226246E-02 -7.37380524334015E-03 -7.37380524334015E-03 4.37388541905647E-02 9.65853029663311E-03 9.65853029663311E-03 -2.06350044075231E-02 1.03316056530819E-02 8.85752803373708E-03 -3.24558977049612E-02 -5.86069316133161E-03 -5.86069316133161E-03 3.90188354748061E-02 8.85752803373708E-03 1.03316056530819E-02 -3.24558977049612E-02 Scale of Primitive Cell (acell) [bohr] 1.18281097319050E+01 1.18281097319050E+01 2.99698726306824E+01 Real space primitive translations (rprimd) [bohr] 1.02431430278298E+01 -5.91405486595251E+00 0.00000000000000E+00 1.02431430278298E+01 5.91405486595251E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698726306824E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63106044970413E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278495106285E+01 1.18278495106285E+01 2.99698726306824E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.47206189045304E-05 0.00000000000000E+00 1.67256341266887E-06 0.00000000000000E+00 -2.59697945068677E-05 0.00000000000000E+00 1.67256341266887E-06 0.00000000000000E+00 2.89153830516967E-05 Total energy (etotal) [Ha]= -8.68408790576609E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.72453E-02 Relative =-1.98605E-04 --- Iteration: (117/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840999419519 -8.684E+01 8.108E-05 8.952E-03 4.351E-03 4.428E-03 ETOT 2 -86.840978897949 2.052E-05 4.816E-08 1.888E-03 4.307E-03 1.157E-03 ETOT 3 -86.840976020264 2.878E-06 1.776E-07 1.504E-04 8.273E-04 1.602E-03 ETOT 4 -86.840975988955 3.131E-08 5.884E-08 1.024E-04 4.388E-04 1.467E-03 ETOT 5 -86.840975905412 8.354E-08 3.536E-09 1.733E-05 1.189E-04 1.419E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.189E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.57638578E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.78749944E-05 sigma(3 1)= 1.97877974E-06 sigma(3 3)= -1.94928980E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90005431 2 1.20000 2.63320601 3 1.90363 0.91414398 4 1.20000 2.59157494 5 1.90363 0.91414398 6 1.20000 2.59157494 7 1.90363 0.91359411 8 1.20000 2.62170179 9 1.41465 4.67933628 10 1.50737 2.82191245 11 1.41465 4.67933628 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810303360556665 Compensation charge over fine fft grid = 1.810296351854263 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79031 0.00000 -0.00005 0.00045 0.00000 0.01216 -0.07374 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66844 0.00000 0.00000 -0.00061 0.01216 0.00000 -0.01405 0.00010 0.00000 19.53573 0.01709 0.00354 -0.07374 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62287 Atom # 11 0.64666 -1.86292 0.00265 0.00209 0.00076 -0.01884 -0.01489 -0.00543 -1.86292 5.43638 -0.00718 -0.00567 -0.00208 0.05130 0.04058 0.01487 0.00265 -0.00718 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01884 0.05130 1.26586 0.00606 0.00524 -1.85645 -0.03082 -0.02692 -0.01489 0.04058 0.00606 1.25245 -0.00157 -0.03082 -1.78745 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25178 -0.02692 0.00876 -1.78532 Augmentation waves occupancies Rhoij: Atom # 1 1.16799 -0.00155 0.00000 0.01669 -0.11287 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27358 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45511 0.10453 0.00000 -0.00042 -0.00015 -0.11287 0.00007 0.00000 0.10453 0.97817 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00839 0.03323 -0.00863 0.00382 0.00692 -0.01355 -0.00974 -0.00321 0.03323 0.00241 -0.03756 -0.02734 -0.01017 -0.00186 -0.00116 -0.00046 -0.00863 -0.03756 1.88860 0.01677 -0.00395 0.05853 0.00962 0.00843 0.00382 -0.02734 0.01677 1.89945 0.08641 0.00949 0.03557 0.00086 0.00692 -0.01017 -0.00395 0.08641 1.74673 0.00852 0.00087 0.02901 -0.01355 -0.00186 0.05853 0.00949 0.00852 0.00223 0.00060 0.00044 -0.00974 -0.00116 0.00962 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00086 0.02901 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47678827143430E+00 -1.54566440984365E-15 -1.89789486501639E-01 6.98465975091667E+00 2.22411687823041E-15 4.12899177731067E-01 8.73365551559968E+00 -3.19879155518348E+00 3.93868281513916E-01 1.20909833281097E+01 -2.96731866910608E+00 -3.23342443381639E-01 8.73365551559968E+00 3.19879155518347E+00 3.93868281513919E-01 1.20909833281097E+01 2.96731866910608E+00 -3.23342443381639E-01 1.37761556483468E+01 -5.82429799235015E-16 -3.21462420412870E-01 1.71585223315228E+01 5.64385866372120E-15 -4.39598665936263E-01 8.34919771623376E+00 -2.17035746243796E+00 3.92252139983384E+00 7.80723555601259E+00 -1.94206449280581E-16 3.04114713046311E+00 8.34919771623376E+00 2.17035746243796E+00 3.92252139983385E+00 Reduced coordinates (xred) 1.69715634276254E-01 1.69715634276254E-01 -6.33277552034518E-03 3.40948561512957E-01 3.40948561512958E-01 1.37773585529110E-02 6.96767938787034E-01 1.55879832466996E-01 1.31423476473245E-02 8.41082204938047E-01 3.39334170377906E-01 -1.07890860968116E-02 1.55879832466997E-01 6.96767938787034E-01 1.31423476473246E-02 3.39334170377907E-01 8.41082204938047E-01 -1.07890860968116E-02 6.72468039816258E-01 6.72468039816258E-01 -1.07263546797359E-02 8.37574587058856E-01 8.37574587058857E-01 -1.46682501846250E-02 5.91051375392580E-01 2.24062618030958E-01 1.30884212591424E-01 3.81101703897024E-01 3.81101703897024E-01 1.01475073548915E-01 2.24062618030958E-01 5.91051375392579E-01 1.30884212591425E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41880E-03 6.81939E-04 (free atoms) 3.97666023189974E-04 7.65507330407039E-21 -8.18776346840403E-04 2.20260556663045E-04 5.56115892240786E-22 9.77494193524333E-04 2.07540225783327E-04 -2.63875365766297E-04 -1.41879826807554E-03 2.94622579969065E-05 9.20952183694730E-05 1.15971483220280E-03 2.07540225783327E-04 2.63875365766297E-04 -1.41879826807554E-03 2.94622579969065E-05 -9.20952183694730E-05 1.15971483220280E-03 5.90831940270469E-04 4.70906673417629E-20 -6.94970869730425E-04 -2.68099988073335E-04 8.18924514970359E-22 1.50393721467300E-05 -1.12973651175166E-03 6.47523389644813E-04 7.90813600587899E-04 8.44809523892700E-04 2.72959450574313E-20 -5.42246678530565E-04 -1.12973651175166E-03 -6.47523389644813E-04 7.90813600587899E-04 Reduced forces (fred) -4.07328579736000E-03 -4.07328579736000E-03 2.45382363431790E-02 -2.25612485064027E-03 -2.25612485064027E-03 -2.92949150733840E-02 -3.68637954604918E-03 -5.65281922450302E-04 4.25205336715921E-02 2.42866226527290E-04 -8.46428965401890E-04 -3.47559583921755E-02 -5.65281922450302E-04 -3.68637954604918E-03 4.25205336715921E-02 -8.46428965401890E-04 2.42866226527291E-04 -3.47559583921755E-02 -6.05188075064853E-03 -6.05188075064853E-03 2.08278604027552E-02 2.74614327100760E-03 2.74614327100760E-03 -4.50720968691366E-04 1.54012989518645E-02 7.74244187448575E-03 -2.37002095987620E-02 -8.65336849133497E-03 -8.65336849133497E-03 1.62508079348320E-02 7.74244187448575E-03 1.54012989518645E-02 -2.37002095987620E-02 Scale of Primitive Cell (acell) [bohr] 1.18279234385338E+01 1.18279234385338E+01 2.99694006035594E+01 Real space primitive translations (rprimd) [bohr] 1.02429816977703E+01 -5.91396171926691E+00 0.00000000000000E+00 1.02429816977703E+01 5.91396171926691E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99694006035594E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63088888420798E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276632213558E+01 1.18276632213558E+01 2.99694006035594E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.57638578048066E-06 0.00000000000000E+00 1.97877973736225E-06 0.00000000000000E+00 -5.78749944165236E-05 0.00000000000000E+00 1.97877973736225E-06 0.00000000000000E+00 -1.94928979918230E-06 Total energy (etotal) [Ha]= -8.68409759054116E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.68478E-05 Relative =-1.11523E-06 --- Iteration: (118/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840983330725 -8.684E+01 1.950E-08 1.898E-03 2.178E-03 2.399E-03 ETOT 2 -86.840978241998 5.089E-06 4.543E-09 2.915E-04 1.948E-03 1.290E-03 ETOT 3 -86.840977731976 5.100E-07 3.018E-08 2.418E-05 4.057E-04 1.236E-03 ETOT 4 -86.840977686612 4.536E-08 5.102E-09 1.433E-05 1.930E-04 1.377E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.930E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.83680450E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.98070615E-05 sigma(3 1)= 1.81728918E-06 sigma(3 3)= -3.52880082E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89982105 2 1.20000 2.63214142 3 1.90363 0.91383236 4 1.20000 2.59161702 5 1.90363 0.91383236 6 1.20000 2.59161702 7 1.90363 0.91381418 8 1.20000 2.62274208 9 1.41465 4.67985987 10 1.50737 2.82133070 11 1.41465 4.67985987 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810348182069448 Compensation charge over fine fft grid = 1.810371912338041 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04077 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07377 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01410 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01359 0.00000 0.00000 -0.01352 0.00000 0.00000 19.67029 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01410 0.00010 0.00000 19.53756 0.01708 0.00354 -0.07377 0.00000 0.00010 -0.01359 0.00000 0.01708 19.62471 Atom # 11 0.64665 -1.86288 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86288 5.43624 -0.00718 -0.00567 -0.00208 0.05133 0.04058 0.01487 0.00265 -0.00718 -0.36434 -0.00114 -0.00098 1.26576 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25234 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00157 1.25167 -0.01886 0.05133 1.26576 0.00606 0.00524 -1.85590 -0.03083 -0.02692 -0.01489 0.04058 0.00606 1.25234 -0.00157 -0.03083 -1.78682 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25167 -0.02692 0.00876 -1.78472 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01675 -0.11290 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27325 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45497 0.10450 0.00000 -0.00042 -0.00015 -0.11290 0.00007 0.00000 0.10450 0.97775 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00847 0.03327 -0.00876 0.00376 0.00689 -0.01356 -0.00974 -0.00321 0.03327 0.00241 -0.03757 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00876 -0.03757 1.88894 0.01694 -0.00387 0.05856 0.00962 0.00843 0.00376 -0.02733 0.01694 1.89962 0.08639 0.00949 0.03558 0.00086 0.00689 -0.01017 -0.00387 0.08639 1.74680 0.00852 0.00087 0.02902 -0.01356 -0.00186 0.05856 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00843 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47695440150972E+00 -1.93565941083086E-15 -1.89948661447625E-01 6.98534750343787E+00 2.19628468908616E-15 4.13031120249354E-01 8.73329646514948E+00 -3.19954481133453E+00 3.94176809830896E-01 1.20910324368817E+01 -2.96714184517391E+00 -3.23397562144392E-01 8.73329646514948E+00 3.19954481133452E+00 3.94176809830899E-01 1.20910324368817E+01 2.96714184517391E+00 -3.23397562144393E-01 1.37763939875264E+01 -1.77705439362619E-15 -3.21687131641084E-01 1.71591931813793E+01 7.01541489051071E-15 -4.40455607747037E-01 8.34883990708400E+00 -2.17012658115454E+00 3.92259354333451E+00 7.80730823638528E+00 -5.17191604590940E-16 3.04165369848214E+00 8.34883990708399E+00 2.17012658115454E+00 3.92259354333452E+00 Reduced coordinates (xred) 1.69722954305448E-01 1.69722954305448E-01 -6.33805728914398E-03 3.40980547406338E-01 3.40980547406338E-01 1.37816970248118E-02 6.96810855629719E-01 1.55797896585664E-01 1.31525812486396E-02 8.41065740391990E-01 3.39349938858513E-01 -1.07908750733989E-02 1.55797896585665E-01 6.96810855629719E-01 1.31525812486397E-02 3.39349938858514E-01 8.41065740391989E-01 -1.07908750733989E-02 6.72476546204785E-01 6.72476546204785E-01 -1.07338027758820E-02 8.37603437933222E-01 8.37603437933224E-01 -1.46967757179757E-02 5.91011640347388E-01 2.24063629801826E-01 1.30886011042176E-01 3.81103479089978E-01 3.81103479089978E-01 1.01491504324352E-01 2.24063629801826E-01 5.91011640347387E-01 1.30886011042176E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37680E-03 6.97821E-04 (free atoms) 4.20728824695612E-04 1.61271752566595E-20 -8.78418843395325E-04 1.45427958560873E-04 -4.71931576266980E-21 9.83968470548409E-04 3.03410373870736E-04 -1.78969009497681E-04 -1.37679891674558E-03 -4.25994017332419E-05 4.51345834374749E-05 1.22757026525844E-03 3.03410373870736E-04 1.78969009497681E-04 -1.37679891674558E-03 -4.25994017332419E-05 -4.51345834374749E-05 1.22757026525844E-03 7.64721144103103E-04 5.84923397182471E-20 -7.48718750024497E-04 -5.25410253023019E-04 -3.73336866417144E-21 -6.17528207467246E-05 -1.04578142467262E-03 4.39839353923710E-04 9.33227567601680E-04 7.64473230733683E-04 -2.86981189949283E-20 -8.63075888610936E-04 -1.04578142467262E-03 -4.39839353923710E-04 9.33227567601680E-04 Reduced forces (fred) -4.30953769586977E-03 -4.30953769586977E-03 2.63258086636589E-02 -1.48962284650901E-03 -1.48962284650901E-03 -2.94890824365806E-02 -4.16626215595215E-03 -2.04942056775886E-03 4.12620302070013E-02 7.03272362057743E-04 1.69421481648948E-04 -3.67897161671505E-02 -2.04942056775886E-03 -4.16626215595215E-03 4.12620302070013E-02 1.69421481648948E-04 7.03272362057742E-04 -3.67897161671505E-02 -7.83306111656426E-03 -7.83306111656426E-03 2.24387565274122E-02 5.38179263766234E-03 5.38179263766234E-03 1.85070363146555E-03 1.33131750175846E-02 8.11076461634779E-03 -2.79684009160958E-02 -7.83052173264732E-03 -7.83052173264732E-03 2.58659873665340E-02 8.11076461634779E-03 1.33131750175846E-02 -2.79684009160958E-02 Scale of Primitive Cell (acell) [bohr] 1.18279784535586E+01 1.18279784535586E+01 2.99695399997370E+01 Real space primitive translations (rprimd) [bohr] 1.02430293407817E+01 -5.91398922677929E+00 0.00000000000000E+00 1.02430293407817E+01 5.91398922677929E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695399997370E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63093954932396E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277182351702E+01 1.18277182351702E+01 2.99695399997370E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.83680449740403E-06 0.00000000000000E+00 1.81728918112076E-06 0.00000000000000E+00 -5.98070615310561E-05 0.00000000000000E+00 1.81728918112076E-06 0.00000000000000E+00 -3.52880081706413E-06 Total energy (etotal) [Ha]= -8.68409776866116E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.78120E-06 Relative =-2.05111E-08 --- Iteration: (119/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841023594484 -8.684E+01 1.497E-07 1.636E-02 6.542E-03 6.687E-03 ETOT 2 -86.840977116812 4.648E-05 5.515E-08 1.416E-03 5.944E-03 1.832E-03 ETOT 3 -86.840974408891 2.708E-06 1.161E-07 2.423E-04 1.185E-03 1.698E-03 ETOT 4 -86.840973833384 5.755E-07 5.297E-08 7.733E-05 5.071E-04 1.953E-03 ETOT 5 -86.840973814073 1.931E-08 4.693E-09 9.523E-06 1.569E-04 1.996E-03 ETOT 6 -86.840973800636 1.344E-08 5.100E-09 4.286E-06 5.979E-05 1.994E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 5.979E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.09155967E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.25403655E-05 sigma(3 1)= 1.42796193E-06 sigma(3 3)= -5.36687040E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89991203 2 1.20000 2.62993509 3 1.90363 0.91433805 4 1.20000 2.59176086 5 1.90363 0.91433805 6 1.20000 2.59176086 7 1.90363 0.91238368 8 1.20000 2.62017572 9 1.41465 4.68157123 10 1.50737 2.82434041 11 1.41465 4.68157123 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810762810125487 Compensation charge over fine fft grid = 1.810781265618649 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04073 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04073 38.79167 0.00000 -0.00005 0.00045 0.00000 0.01226 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01358 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01416 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01365 0.00000 0.00000 -0.01358 0.00000 0.00000 19.67263 0.00000 0.00000 -0.00062 0.01226 0.00000 -0.01416 0.00010 0.00000 19.53992 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01365 0.00000 0.01709 19.62698 Atom # 11 0.64664 -1.86284 0.00266 0.00209 0.00076 -0.01889 -0.01489 -0.00543 -1.86284 5.43611 -0.00719 -0.00567 -0.00208 0.05143 0.04059 0.01487 0.00266 -0.00719 -0.36435 -0.00114 -0.00098 1.26578 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36184 0.00026 0.00605 1.25230 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36166 0.00524 -0.00156 1.25163 -0.01889 0.05143 1.26578 0.00605 0.00524 -1.85594 -0.03079 -0.02690 -0.01489 0.04059 0.00605 1.25230 -0.00156 -0.03079 -1.78657 0.00876 -0.00543 0.01487 0.00524 -0.00156 1.25163 -0.02690 0.00876 -1.78451 Augmentation waves occupancies Rhoij: Atom # 1 1.16797 -0.00155 0.00000 0.01678 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27251 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01678 -0.00004 0.00000 0.45485 0.10450 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10450 0.97670 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00859 0.03334 -0.00920 0.00354 0.00678 -0.01361 -0.00975 -0.00322 0.03334 0.00241 -0.03762 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00920 -0.03762 1.89009 0.01751 -0.00359 0.05866 0.00961 0.00842 0.00354 -0.02732 0.01751 1.90027 0.08632 0.00948 0.03558 0.00085 0.00678 -0.01016 -0.00359 0.08632 1.74723 0.00851 0.00086 0.02904 -0.01361 -0.00186 0.05866 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47733153833498E+00 -2.86188289370222E-15 -1.90673346013181E-01 6.98733275352596E+00 2.08317725323196E-15 4.13661323846937E-01 8.73212161599731E+00 -3.20209830903620E+00 3.95400586912948E-01 1.20910369638695E+01 -2.96652761912753E+00 -3.23611758665330E-01 8.73212161599731E+00 3.20209830903619E+00 3.95400586912951E-01 1.20910369638696E+01 2.96652761912752E+00 -3.23611758665330E-01 1.37774709376410E+01 -7.70813275593916E-15 -3.22879536852024E-01 1.71612774007764E+01 1.15558139398576E-14 -4.42893576873513E-01 8.34791440197973E+00 -2.16943916857012E+00 3.92270692152450E+00 7.80778646411020E+00 -1.48252405412328E-15 3.04330917549650E+00 8.34791440197971E+00 2.16943916857011E+00 3.92270692152453E+00 Reduced coordinates (xred) 1.69738506985447E-01 1.69738506985447E-01 -6.36213091593524E-03 3.41071714422117E-01 3.41071714422117E-01 1.38024928612276E-02 6.96957663107210E-01 1.55522044148101E-01 1.31931932321779E-02 8.40999877125454E-01 3.39396377604838E-01 -1.07978404827623E-02 1.55522044148102E-01 6.96957663107209E-01 1.31931932321780E-02 3.39396377604839E-01 8.40999877125454E-01 -1.07978404827623E-02 6.72517797399996E-01 6.72517797399994E-01 -1.07734086933531E-02 8.37691077729575E-01 8.37691077729577E-01 -1.47778752343358E-02 5.90898400504613E-01 2.24072798768967E-01 1.30887591272768E-01 3.81120408758556E-01 3.81120408758556E-01 1.01545033939024E-01 2.24072798768967E-01 5.90898400504611E-01 1.30887591272768E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99378E-03 8.61304E-04 (free atoms) 5.58568944531649E-04 2.50837178587797E-20 -7.38724493354148E-04 -2.27415156810879E-04 1.00787578296772E-20 8.05382862311350E-04 9.28996696813685E-04 8.85102430962566E-04 -1.34333621656575E-03 -9.72863514821045E-05 -2.14777145836976E-04 1.25687832878234E-03 9.28996696813685E-04 -8.85102430962566E-04 -1.34333621656575E-03 -9.72863514821045E-05 2.14777145836976E-04 1.25687832878234E-03 5.49533303800458E-04 1.04653508788164E-21 -6.60476239148154E-04 -1.31736369664217E-03 -2.44530581785002E-20 -2.50562806660217E-04 -8.05691877706368E-04 -3.59892205520464E-04 1.50553643222775E-03 3.84639669870514E-04 1.26059097136827E-20 -1.99377641203750E-03 -8.05691877706368E-04 3.59892205520464E-04 1.50553643222775E-03 Reduced forces (fred) -5.72153438147336E-03 -5.72153438147336E-03 2.21396058633322E-02 2.32945932870043E-03 2.32945932870043E-03 -2.41373601404434E-02 -4.28132623663498E-03 -1.47504749156882E-02 4.02598460512230E-02 -2.73687380125430E-04 2.26673482861789E-03 -3.76686993158415E-02 -1.47504749156882E-02 -4.28132623663498E-03 4.02598460512230E-02 2.26673482861789E-03 -2.73687380125430E-04 -3.76686993158415E-02 -5.62898049066317E-03 -5.62898049066317E-03 1.97945022107530E-02 1.34940221024335E-02 1.34940221024335E-02 7.50937843996475E-03 6.12442999127084E-03 1.03812988871438E-02 -4.51209937158942E-02 -3.93994173358132E-03 -3.93994173358132E-03 5.97535675874189E-02 1.03812988871438E-02 6.12442999127085E-03 -4.51209937158942E-02 Scale of Primitive Cell (acell) [bohr] 1.18281775225358E+01 1.18281775225358E+01 2.99700443974833E+01 Real space primitive translations (rprimd) [bohr] 1.02432017345160E+01 -5.91408876126790E+00 0.00000000000000E+00 1.02432017345160E+01 5.91408876126790E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99700443974833E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63112288232304E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18279172997678E+01 1.18279172997678E+01 2.99700443974833E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.09155967485356E-05 0.00000000000000E+00 1.42796192906021E-06 0.00000000000000E+00 -6.25403655015533E-05 0.00000000000000E+00 1.42796192906021E-06 0.00000000000000E+00 -5.36687039719325E-06 Total energy (etotal) [Ha]= -8.68409738006364E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.88598E-06 Relative = 4.47482E-08 --- Iteration: (120/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840996651937 -8.684E+01 3.493E-06 6.882E-03 4.738E-03 4.579E-03 ETOT 2 -86.840979804153 1.685E-05 1.460E-08 1.469E-03 3.651E-03 1.967E-03 ETOT 3 -86.840977319527 2.485E-06 9.900E-08 1.044E-04 7.694E-04 2.156E-03 ETOT 4 -86.840977083984 2.355E-07 3.056E-08 7.362E-05 3.895E-04 1.803E-03 ETOT 5 -86.840977005048 7.894E-08 2.865E-09 1.506E-05 9.474E-05 1.716E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.474E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.22018736E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.67446854E-05 sigma(3 1)= 1.70357367E-06 sigma(3 3)= -4.34728779E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89997511 2 1.20000 2.63199054 3 1.90363 0.91441274 4 1.20000 2.59186608 5 1.90363 0.91441274 6 1.20000 2.59186608 7 1.90363 0.91329024 8 1.20000 2.62215756 9 1.41465 4.68070969 10 1.50737 2.82308299 11 1.41465 4.68070969 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810635545886182 Compensation charge over fine fft grid = 1.810585407110715 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04082 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04082 38.79054 0.00000 -0.00005 0.00045 0.00000 0.01230 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01345 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01403 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01352 0.00000 0.00000 -0.01345 0.00000 0.00000 19.66797 0.00000 0.00000 -0.00062 0.01230 0.00000 -0.01403 0.00010 0.00000 19.53527 0.01709 0.00354 -0.07383 0.00000 0.00010 -0.01352 0.00000 0.01709 19.62234 Atom # 11 0.64667 -1.86295 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86295 5.43648 -0.00719 -0.00567 -0.00208 0.05137 0.04058 0.01487 0.00266 -0.00719 -0.36440 -0.00114 -0.00098 1.26606 0.00605 0.00524 0.00209 -0.00567 -0.00114 -0.36190 0.00026 0.00605 1.25261 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36172 0.00524 -0.00157 1.25194 -0.01887 0.05137 1.26606 0.00605 0.00524 -1.85746 -0.03080 -0.02691 -0.01489 0.04058 0.00605 1.25261 -0.00157 -0.03080 -1.78825 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25194 -0.02691 0.00876 -1.78615 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01684 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27301 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01684 -0.00004 0.00000 0.45497 0.10451 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10451 0.97733 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00894 0.00366 0.00685 -0.01358 -0.00974 -0.00322 0.03329 0.00241 -0.03759 -0.02732 -0.01017 -0.00186 -0.00117 -0.00046 -0.00894 -0.03759 1.88945 0.01718 -0.00375 0.05860 0.00962 0.00842 0.00366 -0.02732 0.01718 1.89995 0.08636 0.00949 0.03558 0.00085 0.00685 -0.01017 -0.00375 0.08636 1.74707 0.00852 0.00087 0.02903 -0.01358 -0.00186 0.05860 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710574044602E+00 -2.52542451234506E-15 -1.90254674907011E-01 6.98614323604358E+00 2.46704919504717E-15 4.13307032696803E-01 8.73283136170329E+00 -3.20051572309541E+00 3.94695861765382E-01 1.20910054245675E+01 -2.96687756405403E+00 -3.23481573815846E-01 8.73283136170328E+00 3.20051572309540E+00 3.94695861765386E-01 1.20910054245675E+01 2.96687756405403E+00 -3.23481573815846E-01 1.37768162643432E+01 -3.30923546869225E-15 -3.22235172453428E-01 1.71600362318340E+01 1.16066695334061E-14 -4.41415558930874E-01 8.34847346506289E+00 -2.16985154885990E+00 3.92262357795544E+00 7.80753629611340E+00 -3.62010971921567E-16 3.04233218827212E+00 8.34847346506288E+00 2.16985154885989E+00 3.92262357795546E+00 Reduced coordinates (xred) 1.69729200194667E-01 1.69729200194666E-01 -6.34822540987932E-03 3.41017096519750E-01 3.41017096519750E-01 1.37908107032327E-02 6.96865551441631E-01 1.55692060031337E-01 1.31698119904694E-02 8.41036421663979E-01 3.39368681574541E-01 -1.07936057157554E-02 1.55692060031337E-01 6.96865551441629E-01 1.31698119904695E-02 3.39368681574542E-01 8.41036421663979E-01 -1.07936057157554E-02 6.72492636210685E-01 6.72492636210685E-01 -1.07520170567452E-02 8.37638956751162E-01 8.37638956751164E-01 -1.47287075541806E-02 5.90966525700546E-01 2.24067488128301E-01 1.30886132932815E-01 3.81112048338275E-01 3.81112048338275E-01 1.01513460903510E-01 2.24067488128301E-01 5.90966525700545E-01 1.30886132932815E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71585E-03 8.39164E-04 (free atoms) 4.60947568236089E-04 1.34664483904168E-20 -1.04255964553519E-03 -4.67687903417772E-05 -5.15930054783001E-21 1.13524150624108E-03 6.34101146155608E-04 3.97770972974395E-04 -1.71584502969598E-03 -1.29542561723882E-05 -1.03290231250094E-04 1.49573764028028E-03 6.34101146155608E-04 -3.97770972974395E-04 -1.71584502969598E-03 -1.29542561723882E-05 1.03290231250094E-04 1.49573764028028E-03 5.42630532965524E-04 2.82483674392586E-21 -9.75332748292235E-04 -8.59126639183162E-04 4.87157850364573E-20 2.15808525250434E-04 -9.59405332644423E-04 7.03712926227064E-05 1.23680641397027E-03 5.78834213645733E-04 -3.22251052825939E-20 -1.36655568677322E-03 -9.59405332644423E-04 -7.03712926227064E-05 1.23680641397027E-03 Reduced forces (fred) -4.72153122067413E-03 -4.72153122067413E-03 3.12452431389385E-02 4.79057313604839E-04 4.79057313604839E-04 -3.40228945517149E-02 -4.14273125814844E-03 -8.84758939847565E-03 5.14234320992431E-02 -4.78169704714351E-04 7.43553141674861E-04 -4.48268705227204E-02 -8.84758939847565E-03 -4.14273125814844E-03 5.14234320992431E-02 7.43553141674861E-04 -4.78169704714351E-04 -4.48268705227204E-02 -5.55821785217778E-03 -5.55821785217778E-03 2.92304704025984E-02 8.80011855781943E-03 8.80011855781943E-03 -6.46772572848250E-03 1.02434609308463E-02 9.41110519994533E-03 -3.70667685880570E-02 -5.92905570970039E-03 -5.92905570970039E-03 4.09553207617291E-02 9.41110519994533E-03 1.02434609308463E-02 -3.70667685880570E-02 Scale of Primitive Cell (acell) [bohr] 1.18280580031919E+01 1.18280580031919E+01 2.99697415613079E+01 Real space primitive translations (rprimd) [bohr] 1.02430982307642E+01 -5.91402900159594E+00 0.00000000000000E+00 1.02430982307642E+01 5.91402900159594E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697415613079E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101280998810E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277977830534E+01 1.18277977830534E+01 2.99697415613079E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.22018735596391E-06 0.00000000000000E+00 1.70357366510624E-06 0.00000000000000E+00 -5.67446854478610E-05 0.00000000000000E+00 1.70357366510624E-06 0.00000000000000E+00 -4.34728778889907E-07 Total energy (etotal) [Ha]= -8.68409770050484E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.20441E-06 Relative =-3.68998E-08 --- Iteration: (121/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840988331749 -8.684E+01 1.199E-07 4.091E-03 2.939E-03 3.167E-03 ETOT 2 -86.840978350188 9.982E-06 9.080E-09 6.406E-04 2.832E-03 1.645E-03 ETOT 3 -86.840977351514 9.987E-07 5.159E-08 8.118E-05 5.587E-04 1.792E-03 ETOT 4 -86.840977236054 1.155E-07 1.007E-08 3.245E-05 2.832E-04 1.598E-03 ETOT 5 -86.840977217578 1.848E-08 1.122E-09 4.915E-06 7.347E-05 1.552E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.347E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.62000223E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.73447606E-05 sigma(3 1)= 1.88999812E-06 sigma(3 3)= -1.37583809E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90044310 2 1.20000 2.63212037 3 1.90363 0.91374563 4 1.20000 2.59203781 5 1.90363 0.91374563 6 1.20000 2.59203781 7 1.90363 0.91353670 8 1.20000 2.62170608 9 1.41465 4.67949632 10 1.50737 2.82073571 11 1.41465 4.67949632 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810411073650803 Compensation charge over fine fft grid = 1.810381876145725 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04081 38.79040 0.00000 -0.00005 0.00045 0.00000 0.01222 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01404 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01353 0.00000 0.00000 -0.01346 0.00000 0.00000 19.66812 0.00000 0.00000 -0.00061 0.01222 0.00000 -0.01404 0.00010 0.00000 19.53541 0.01709 0.00354 -0.07379 0.00000 0.00010 -0.01353 0.00000 0.01709 19.62252 Atom # 11 0.64666 -1.86293 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86293 5.43641 -0.00718 -0.00567 -0.00208 0.05133 0.04058 0.01486 0.00265 -0.00718 -0.36437 -0.00114 -0.00098 1.26593 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36188 0.00026 0.00606 1.25250 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25183 -0.01886 0.05133 1.26593 0.00606 0.00524 -1.85676 -0.03082 -0.02691 -0.01489 0.04058 0.00606 1.25250 -0.00157 -0.03082 -1.78768 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25183 -0.02691 0.00877 -1.78557 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01676 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27335 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45503 0.10455 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10455 0.97779 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03326 -0.00874 0.00376 0.00689 -0.01356 -0.00974 -0.00321 0.03326 0.00241 -0.03757 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00874 -0.03757 1.88890 0.01691 -0.00387 0.05856 0.00962 0.00842 0.00376 -0.02733 0.01691 1.89963 0.08640 0.00949 0.03557 0.00086 0.00689 -0.01017 -0.00387 0.08640 1.74684 0.00852 0.00087 0.02902 -0.01356 -0.00186 0.05856 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00086 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47685035740510E+00 -1.90975063745882E-15 -1.89978642677984E-01 6.98515095767147E+00 2.40937891584721E-15 4.13196193708966E-01 8.73344333276267E+00 -3.19922549540417E+00 3.94195934021530E-01 1.20909424519203E+01 -2.96716189485334E+00 -3.23546198586085E-01 8.73344333276266E+00 3.19922549540416E+00 3.94195934021533E-01 1.20909424519204E+01 2.96716189485333E+00 -3.23546198586085E-01 1.37763175087602E+01 -5.48148236357282E-16 -3.21936025131294E-01 1.71589703797811E+01 1.04160788982790E-14 -4.40143145280562E-01 8.34896595544019E+00 -2.17020959080050E+00 3.92261080151593E+00 7.80746753589369E+00 8.34518893649779E-16 3.04167225918799E+00 8.34896595544019E+00 2.17020959080049E+00 3.92261080151594E+00 Reduced coordinates (xred) 1.69717993420884E-01 1.69717993420884E-01 -6.33906208253245E-03 3.40971190132770E-01 3.40971190132771E-01 1.37872146430004E-02 6.96791512131039E-01 1.55832170642419E-01 1.31532285062163E-02 8.41063627230183E-01 3.39344086974015E-01 -1.07958421562207E-02 1.55832170642420E-01 6.96791512131038E-01 1.31532285062164E-02 3.39344086974016E-01 8.41063627230182E-01 -1.07958421562207E-02 6.72473280115735E-01 6.72473280115735E-01 -1.07421151195934E-02 8.37593143985148E-01 8.37593143985149E-01 -1.46863599181716E-02 5.91025221852444E-01 2.24062920252191E-01 1.30886677817619E-01 3.81111519818044E-01 3.81111519818044E-01 1.01492194143062E-01 2.24062920252191E-01 5.91025221852444E-01 1.30886677817620E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55235E-03 7.31294E-04 (free atoms) 4.18528870631635E-04 -3.10418169392365E-20 -9.45917356284177E-04 1.32750439031380E-04 -2.12769724932603E-20 1.05457672216519E-03 3.01134485709465E-04 -1.41281427216544E-04 -1.55235496007521E-03 1.71936359505642E-05 2.93956284217715E-05 1.31699531075641E-03 3.01134485709465E-04 1.41281427216544E-04 -1.55235496007521E-03 1.71936359505642E-05 -2.93956284217715E-05 1.31699531075641E-03 6.30497184361488E-04 3.32122163919312E-20 -8.42203072728202E-04 -4.28303842441495E-04 -6.77478859126048E-22 1.40231715092454E-04 -1.05692930990983E-03 4.61972100255220E-04 9.41209752818414E-04 7.23729724916599E-04 -1.69269862110795E-20 -8.18388215244511E-04 -1.05692930990983E-03 -4.61972100255220E-04 9.41209752818414E-04 Reduced forces (fred) -4.28700052395533E-03 -4.28700052395533E-03 2.83486883536914E-02 -1.35976569746300E-03 -1.35976569746300E-03 -3.16051573037602E-02 -3.92006348814346E-03 -2.24899097191900E-03 4.65233317531582E-02 -2.26948613912750E-06 -3.49960104223544E-04 -3.94697162282433E-02 -2.24899097191900E-03 -3.92006348814346E-03 4.65233317531582E-02 -3.49960104223544E-04 -2.26948613912734E-06 -3.94697162282433E-02 -6.45819667262342E-03 -6.45819667262342E-03 2.52404211432192E-02 4.38712577745881E-03 4.38712577745881E-03 -4.20267707538006E-03 1.35582465385255E-02 8.09405428616563E-03 -2.82076037413233E-02 -7.41317965768308E-03 -7.41317965768308E-03 2.45267013150465E-02 8.09405428616564E-03 1.35582465385255E-02 -2.82076037413233E-02 Scale of Primitive Cell (acell) [bohr] 1.18279702374692E+01 1.18279702374692E+01 2.99695191819430E+01 Real space primitive translations (rprimd) [bohr] 1.02430222256483E+01 -5.91398511873460E+00 0.00000000000000E+00 1.02430222256483E+01 5.91398511873460E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695191819430E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63093198283154E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277100192616E+01 1.18277100192616E+01 2.99695191819430E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.62000222957049E-06 0.00000000000000E+00 1.88999811986779E-06 0.00000000000000E+00 -5.73447605530898E-05 0.00000000000000E+00 1.88999811986779E-06 0.00000000000000E+00 -1.37583808562978E-06 Total energy (etotal) [Ha]= -8.68409772175784E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.12530E-07 Relative =-2.44735E-09 --- Iteration: (122/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840981541037 -8.684E+01 1.116E-08 1.302E-03 2.078E-03 1.938E-03 ETOT 2 -86.840977874366 3.667E-06 3.284E-09 1.823E-04 1.614E-03 1.237E-03 ETOT 3 -86.840977529119 3.452E-07 1.777E-08 1.818E-05 3.667E-04 1.229E-03 ETOT 4 -86.840977476313 5.281E-08 6.107E-09 9.809E-06 1.592E-04 1.369E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.592E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.75613441E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.00134773E-05 sigma(3 1)= 1.75746939E-06 sigma(3 3)= -3.64039756E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90025629 2 1.20000 2.63096552 3 1.90363 0.91419191 4 1.20000 2.59212452 5 1.90363 0.91419191 6 1.20000 2.59212452 7 1.90363 0.91323138 8 1.20000 2.62409614 9 1.41465 4.68044615 10 1.50737 2.82264496 11 1.41465 4.68044615 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810437498744421 Compensation charge over fine fft grid = 1.810454624657158 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04077 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04077 38.79097 0.00000 -0.00005 0.00045 0.00000 0.01221 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01410 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01359 0.00000 0.00000 -0.01352 0.00000 0.00000 19.67031 0.00000 0.00000 -0.00061 0.01221 0.00000 -0.01410 0.00010 0.00000 19.53759 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01359 0.00000 0.01709 19.62471 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86288 5.43624 -0.00718 -0.00567 -0.00208 0.05136 0.04059 0.01486 0.00266 -0.00718 -0.36435 -0.00114 -0.00098 1.26579 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25235 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00157 1.25168 -0.01886 0.05136 1.26579 0.00606 0.00524 -1.85602 -0.03082 -0.02691 -0.01489 0.04059 0.00606 1.25235 -0.00157 -0.03082 -1.78689 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25168 -0.02691 0.00877 -1.78478 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01675 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27306 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45494 0.10454 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10454 0.97748 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03329 -0.00884 0.00371 0.00686 -0.01358 -0.00974 -0.00321 0.03329 0.00241 -0.03758 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00884 -0.03758 1.88917 0.01705 -0.00380 0.05859 0.00962 0.00842 0.00371 -0.02732 0.01705 1.89976 0.08639 0.00949 0.03558 0.00085 0.00686 -0.01016 -0.00380 0.08639 1.74690 0.00852 0.00087 0.02903 -0.01358 -0.00186 0.05859 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47697080976309E+00 -2.28438482746904E-15 -1.90141150857967E-01 6.98568869232405E+00 3.16395353765910E-15 4.13311944393077E-01 8.73313095323225E+00 -3.19989513485380E+00 3.94494752897325E-01 1.20909572437739E+01 -2.96700087171895E+00 -3.23561978745277E-01 8.73313095323225E+00 3.19989513485378E+00 3.94494752897329E-01 1.20909572437739E+01 2.96700087171894E+00 -3.23561978745277E-01 1.37765745027447E+01 -6.68510828382108E-15 -3.22179404459610E-01 1.71595463779188E+01 1.08190940080047E-14 -4.40809929140895E-01 8.34870063675027E+00 -2.17002457260301E+00 3.92263260464874E+00 7.80754970564923E+00 -1.19163263674162E-15 3.04206314369989E+00 8.34870063675026E+00 2.17002457260301E+00 3.92263260464876E+00 Reduced coordinates (xred) 1.69723166907313E-01 1.69723166907313E-01 -6.34445813107364E-03 3.40996020030042E-01 3.40996020030042E-01 1.37910195370243E-02 6.96829979029246E-01 1.55759659190843E-01 1.31631444923510E-02 8.41047235805549E-01 3.39357010667861E-01 -1.07963237715448E-02 1.55759659190844E-01 6.96829979029245E-01 1.31631444923511E-02 3.39357010667862E-01 8.41047235805548E-01 -1.07963237715448E-02 6.72483026654943E-01 6.72483026654942E-01 -1.07501912819236E-02 8.37617775155188E-01 8.37617775155190E-01 -1.47085474479169E-02 5.90994169024036E-01 2.24064679127126E-01 1.30886860689975E-01 3.81113944962725E-01 3.81113944962725E-01 1.01504814503322E-01 2.24064679127126E-01 5.90994169024035E-01 1.30886860689975E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36875E-03 6.99260E-04 (free atoms) 4.46590720102413E-04 -2.06792657767038E-20 -8.32725857392888E-04 6.53485339464239E-05 9.67144681919963E-22 9.21829613743911E-04 3.88580782947244E-04 -2.51271900436544E-05 -1.36875237383553E-03 -3.02495463634875E-05 -1.31684670768200E-05 1.21536439476283E-03 3.88580782947244E-04 2.51271900436544E-05 -1.36875237383553E-03 -3.02495463634875E-05 1.31684670768200E-05 1.21536439476283E-03 7.30936045914717E-04 2.98042938073094E-20 -7.07898395212954E-04 -6.50703204990653E-04 -4.34071297848457E-20 -9.36652339993371E-05 -9.84998450171262E-04 2.82617847271870E-04 1.05051026286890E-03 6.61162332202111E-04 5.10445623320303E-20 -1.08178469473112E-03 -9.84998450171262E-04 -2.82617847271870E-04 1.05051026286890E-03 Reduced forces (fred) -4.57445770663456E-03 -4.57445770663456E-03 2.49564974033609E-02 -6.69369270951123E-04 -6.69369270951123E-04 -2.76269052503876E-02 -4.12886060485747E-03 -3.83165571216534E-03 4.10210212162943E-02 2.31969622641041E-04 3.87726507421502E-04 -3.64240381066074E-02 -3.83165571216534E-03 -4.12886060485747E-03 4.10210212162943E-02 3.87726507421502E-04 2.31969622641041E-04 -3.64240381066074E-02 -7.48702531822605E-03 -7.48702531822605E-03 2.12154628142406E-02 6.66519512568175E-03 6.66519512568175E-03 2.80711370775504E-03 1.17608076984940E-02 8.41799830256108E-03 -3.14834184800896E-02 -6.77232864396478E-03 -6.77232864396478E-03 3.24207020658362E-02 8.41799830256108E-03 1.17608076984940E-02 -3.14834184800896E-02 Scale of Primitive Cell (acell) [bohr] 1.18280194552511E+01 1.18280194552511E+01 2.99696438891607E+01 Real space primitive translations (rprimd) [bohr] 1.02430648482475E+01 -5.91400972762557E+00 0.00000000000000E+00 1.02430648482475E+01 5.91400972762557E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696438891607E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63097730941554E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277592359607E+01 1.18277592359607E+01 2.99696438891607E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.75613441099303E-06 0.00000000000000E+00 1.75746939118357E-06 0.00000000000000E+00 -6.00134772634957E-05 0.00000000000000E+00 1.75746939118357E-06 0.00000000000000E+00 -3.64039755700906E-06 Total energy (etotal) [Ha]= -8.68409774763129E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.58735E-07 Relative =-2.97941E-09 --- Iteration: (123/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841001859828 -8.684E+01 8.119E-08 8.893E-03 4.956E-03 5.050E-03 ETOT 2 -86.840976375486 2.548E-05 2.750E-08 6.947E-04 4.395E-03 1.590E-03 ETOT 3 -86.840974980625 1.395E-06 5.819E-08 1.189E-04 9.183E-04 1.660E-03 ETOT 4 -86.840974700252 2.804E-07 2.486E-08 3.691E-05 3.395E-04 1.830E-03 ETOT 5 -86.840974697163 3.089E-09 2.556E-09 5.448E-06 1.164E-04 1.857E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.164E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02798396E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.17595708E-05 sigma(3 1)= 1.47012883E-06 sigma(3 3)= -4.69814664E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89995490 2 1.20000 2.63191075 3 1.90363 0.91488945 4 1.20000 2.58997694 5 1.90363 0.91488945 6 1.20000 2.58997694 7 1.90363 0.91325288 8 1.20000 2.62121621 9 1.41465 4.68147170 10 1.50737 2.82273323 11 1.41465 4.68147170 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810733506461549 Compensation charge over fine fft grid = 1.810726863866727 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04075 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04075 38.79153 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01355 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01413 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01362 0.00000 0.00000 -0.01355 0.00000 0.00000 19.67177 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01413 0.00010 0.00000 19.53905 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01362 0.00000 0.01709 19.62612 Atom # 11 0.64664 -1.86286 0.00266 0.00209 0.00076 -0.01889 -0.01489 -0.00543 -1.86286 5.43617 -0.00719 -0.00567 -0.00208 0.05142 0.04059 0.01486 0.00266 -0.00719 -0.36435 -0.00114 -0.00098 1.26582 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25234 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00157 1.25168 -0.01889 0.05142 1.26582 0.00606 0.00524 -1.85616 -0.03080 -0.02690 -0.01489 0.04059 0.00606 1.25234 -0.00157 -0.03080 -1.78683 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25168 -0.02690 0.00876 -1.78476 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01679 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27257 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01679 -0.00004 0.00000 0.45487 0.10448 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10448 0.97681 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03333 -0.00915 0.00356 0.00680 -0.01361 -0.00975 -0.00322 0.03333 0.00241 -0.03762 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00915 -0.03762 1.88994 0.01744 -0.00362 0.05865 0.00961 0.00842 0.00356 -0.02732 0.01744 1.90023 0.08632 0.00948 0.03558 0.00085 0.00680 -0.01016 -0.00362 0.08632 1.74719 0.00851 0.00086 0.02904 -0.01361 -0.00186 0.05865 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47732287396791E+00 2.51212258447954E-16 -1.90563179414281E-01 6.98715655857107E+00 -1.62910545007943E-16 4.13520159549925E-01 8.73219741379913E+00 -3.20181317747546E+00 3.95297247670506E-01 1.20910183538473E+01 -2.96655355029588E+00 -3.23424726197367E-01 8.73219741379913E+00 3.20181317747546E+00 3.95297247670506E-01 1.20910183538473E+01 2.96655355029588E+00 -3.23424726197367E-01 1.37773347902046E+01 4.78997748245444E-16 -3.22713251041772E-01 1.71611710497884E+01 3.53503744815034E-16 -4.42721555983418E-01 8.34794602010532E+00 -2.16954854362169E+00 3.92260540232049E+00 7.80774256979926E+00 2.18960448411281E-16 3.04300888016083E+00 8.34794602010532E+00 2.16954854362169E+00 3.92260540232049E+00 Reduced coordinates (xred) 1.69738547470077E-01 1.69738547470078E-01 -6.35847238531077E-03 3.41064045009018E-01 3.41064045009018E-01 1.37978203520173E-02 6.96939159657968E-01 1.55550274864361E-01 1.31897811582897E-02 8.41003457131347E-01 3.39394203482908E-01 -1.07916292988683E-02 1.55550274864361E-01 6.96939159657968E-01 1.31897811582897E-02 3.39394203482908E-01 8.41003457131347E-01 -1.07916292988683E-02 6.72512987736977E-01 6.72512987736978E-01 -1.07678896911246E-02 8.37688173474888E-01 8.37688173474888E-01 -1.47721758041334E-02 5.90910804161139E-01 2.24065706889394E-01 1.30884561255680E-01 3.81119306676797E-01 3.81119306676797E-01 1.01535291299343E-01 2.24065706889394E-01 5.90910804161139E-01 1.30884561255680E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85705E-03 8.41108E-04 (free atoms) 5.15680734835510E-04 1.37151807915257E-20 -7.77586531415694E-04 -1.94520235085507E-04 5.33929268017668E-22 8.46382213264674E-04 8.85835072422583E-04 7.49925389780662E-04 -1.37526639136718E-03 -8.26610368438628E-05 -2.06740930486721E-04 1.27095963731283E-03 8.85835072422583E-04 -7.49925389780662E-04 -1.37526639136718E-03 -8.26610368438628E-05 2.06740930486721E-04 1.27095963731283E-03 6.03923319841241E-04 1.95239123206464E-20 -6.89871407667802E-04 -1.29367322559855E-03 -2.78352518897420E-20 -2.25511417575691E-04 -8.26502842100768E-04 -2.46738721283576E-04 1.45612650494082E-03 4.15247019051400E-04 9.22712463060727E-21 -1.85705235837842E-03 -8.26502842100768E-04 2.46738721283576E-04 1.45612650494082E-03 Reduced forces (fred) -5.28220737609474E-03 -5.28220737609474E-03 2.33042392444165E-02 1.99250456951062E-03 1.99250456951062E-03 -2.53660432546692E-02 -4.63864936644954E-03 -1.35088757880301E-02 4.12166822782744E-02 -3.75969511041504E-04 2.06939223962789E-03 -3.80906127630712E-02 -1.35088757880301E-02 -4.63864936644954E-03 4.12166822782744E-02 2.06939223962789E-03 -3.75969511041504E-04 -3.80906127630712E-02 -6.18609150810835E-03 -6.18609150810835E-03 2.06754202685362E-02 1.32513196497299E-02 1.32513196497299E-02 6.75856874470723E-03 7.00678151743256E-03 9.92524294650447E-03 -4.36400568557894E-02 -4.25344737308115E-03 -4.25344737308115E-03 5.56557896781816E-02 9.92524294650447E-03 7.00678151743256E-03 -4.36400568557894E-02 Scale of Primitive Cell (acell) [bohr] 1.18281452294540E+01 1.18281452294540E+01 2.99699625737964E+01 Real space primitive translations (rprimd) [bohr] 1.02431737687072E+01 -5.91407261472700E+00 0.00000000000000E+00 1.02431737687072E+01 5.91407261472700E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99699625737964E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63109314152115E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278850073965E+01 1.18278850073965E+01 2.99699625737964E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.02798395841826E-05 0.00000000000000E+00 1.47012883072122E-06 0.00000000000000E+00 -6.17595707949033E-05 0.00000000000000E+00 1.47012883072122E-06 0.00000000000000E+00 -4.69814663735487E-06 Total energy (etotal) [Ha]= -8.68409746971630E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.77915E-06 Relative = 3.20027E-08 --- Iteration: (124/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840992447066 -8.684E+01 2.968E-06 5.223E-03 4.210E-03 4.133E-03 ETOT 2 -86.840979518884 1.293E-05 9.115E-09 1.085E-03 3.079E-03 1.917E-03 ETOT 3 -86.840977654079 1.865E-06 6.951E-08 7.695E-05 6.935E-04 2.064E-03 ETOT 4 -86.840977484848 1.692E-07 2.009E-08 5.607E-05 3.351E-04 1.764E-03 ETOT 5 -86.840977426269 5.858E-08 1.892E-09 1.158E-05 8.331E-05 1.692E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.331E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.81415111E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.73330772E-05 sigma(3 1)= 1.70893535E-06 sigma(3 3)= -1.00807613E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89995086 2 1.20000 2.63200675 3 1.90363 0.91442167 4 1.20000 2.59187830 5 1.90363 0.91442167 6 1.20000 2.59187830 7 1.90363 0.91328682 8 1.20000 2.62210986 9 1.41465 4.68070155 10 1.50737 2.82306244 11 1.41465 4.68070155 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810625529090333 Compensation charge over fine fft grid = 1.810579252973498 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04081 38.79064 0.00000 -0.00005 0.00045 0.00000 0.01229 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01404 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01353 0.00000 0.00000 -0.01346 0.00000 0.00000 19.66843 0.00000 0.00000 -0.00062 0.01229 0.00000 -0.01404 0.00010 0.00000 19.53573 0.01709 0.00354 -0.07383 0.00000 0.00010 -0.01353 0.00000 0.01709 19.62280 Atom # 11 0.64667 -1.86294 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86294 5.43644 -0.00719 -0.00567 -0.00208 0.05137 0.04058 0.01486 0.00266 -0.00719 -0.36439 -0.00114 -0.00098 1.26603 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00606 1.25257 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36171 0.00524 -0.00157 1.25191 -0.01887 0.05137 1.26603 0.00606 0.00524 -1.85726 -0.03080 -0.02690 -0.01489 0.04058 0.00606 1.25257 -0.00157 -0.03080 -1.78805 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25191 -0.02690 0.00876 -1.78595 Augmentation waves occupancies Rhoij: Atom # 1 1.16797 -0.00155 0.00000 0.01683 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27299 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01683 -0.00004 0.00000 0.45496 0.10452 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10452 0.97729 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03330 -0.00893 0.00366 0.00684 -0.01358 -0.00974 -0.00322 0.03330 0.00241 -0.03759 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00893 -0.03759 1.88943 0.01717 -0.00375 0.05861 0.00962 0.00842 0.00366 -0.02732 0.01717 1.89996 0.08636 0.00949 0.03558 0.00085 0.00684 -0.01016 -0.00375 0.08636 1.74706 0.00851 0.00087 0.02903 -0.01358 -0.00186 0.05861 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47707756168963E+00 -1.84300822238752E-15 -1.90261539504258E-01 6.98613020584579E+00 1.64592372254075E-15 4.13361273879218E-01 8.73285195872855E+00 -3.20045228423834E+00 3.94738092717381E-01 1.20909726309110E+01 -2.96686566034297E+00 -3.23495475566620E-01 8.73285195872854E+00 3.20045228423833E+00 3.94738092717384E-01 1.20909726309110E+01 2.96686566034297E+00 -3.23495475566620E-01 1.37767937547305E+01 -5.13071025384546E-15 -3.22342292261795E-01 1.71600360537239E+01 1.00549821575683E-14 -4.41394297639930E-01 8.34846576946482E+00 -2.16988378568092E+00 3.92261292422337E+00 7.80760290984704E+00 -6.31573774871876E-16 3.04233170413825E+00 8.34846576946481E+00 2.16988378568091E+00 3.92261292422339E+00 Reduced coordinates (xred) 1.69727883190952E-01 1.69727883190952E-01 -6.34845664877870E-03 3.41016578001897E-01 3.41016578001897E-01 1.37926253216690E-02 6.96861433600513E-01 1.55698482523246E-01 1.31712256495318E-02 8.41034104358103E-01 3.39368204163904E-01 -1.07940732954322E-02 1.55698482523246E-01 6.96861433600512E-01 1.31712256495318E-02 3.39368204163905E-01 8.41034104358103E-01 -1.07940732954322E-02 6.72491769212210E-01 6.72491769212209E-01 -1.07555950289478E-02 8.37639236745607E-01 8.37639236745608E-01 -1.47280032048858E-02 5.90969079180823E-01 2.24064464249732E-01 1.30885822559077E-01 3.81115431327886E-01 3.81115431327886E-01 1.01513479735585E-01 2.24064464249733E-01 5.90969079180823E-01 1.30885822559077E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.69196E-03 8.26309E-04 (free atoms) 4.61706359780285E-04 1.27805105956822E-20 -1.01578100570523E-03 -4.55077134832709E-05 6.42552365199586E-21 1.10501961902704E-03 6.14849121492750E-04 3.60817248170434E-04 -1.69195900495413E-03 -5.40971215026608E-06 -1.03531958014567E-04 1.46227648675688E-03 6.14849121492750E-04 -3.60817248170434E-04 -1.69195900495413E-03 -5.40971215026607E-06 1.03531958014567E-04 1.46227648675688E-03 5.62857596098352E-04 2.17072291330779E-20 -9.42592280182551E-04 -8.53399251915420E-04 -2.48239076145113E-20 1.89174883171941E-04 -9.53216955811100E-04 8.41790015700647E-05 1.23925480780483E-03 5.61898102457288E-04 2.37472127264630E-20 -1.35496579552637E-03 -9.53216955811100E-04 -8.41790015700647E-05 1.23925480780483E-03 Reduced forces (fred) -4.72930196706480E-03 -4.72930196706480E-03 3.04426837319334E-02 4.66139818813568E-04 4.66139818813568E-04 -3.31171409887377E-02 -4.16407484346315E-03 -8.43184071250831E-03 5.07075566346655E-02 -5.56878597409056E-04 6.67702985124584E-04 -4.38240332955199E-02 -8.43184071250831E-03 -4.16407484346315E-03 5.07075566346655E-02 6.67702985124584E-04 -5.56878597409056E-04 -4.38240332955199E-02 -5.76540365974608E-03 -5.76540365974608E-03 2.82492372987790E-02 8.74144935472807E-03 8.74144935472807E-03 -5.66952040457831E-03 1.02617284335541E-02 9.26605466348719E-03 -3.71401335183346E-02 -5.75557547551611E-03 -5.75557547551611E-03 4.06079607209815E-02 9.26605466348719E-03 1.02617284335541E-02 -3.71401335183346E-02 Scale of Primitive Cell (acell) [bohr] 1.18280539267049E+01 1.18280539267049E+01 2.99697312323712E+01 Real space primitive translations (rprimd) [bohr] 1.02430947005264E+01 -5.91402696335245E+00 0.00000000000000E+00 1.02430947005264E+01 5.91402696335245E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697312323712E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100905575270E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277937066561E+01 1.18277937066561E+01 2.99697312323712E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.81415111494759E-06 0.00000000000000E+00 1.70893534856261E-06 0.00000000000000E+00 -5.73330771887048E-05 0.00000000000000E+00 1.70893534856261E-06 0.00000000000000E+00 -1.00807613302922E-06 Total energy (etotal) [Ha]= -8.68409774262688E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.72911E-06 Relative =-3.14265E-08 --- Iteration: (125/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840986342225 -8.684E+01 3.468E-08 3.300E-03 2.726E-03 3.030E-03 ETOT 2 -86.840978304172 8.038E-06 6.554E-09 5.098E-04 2.470E-03 1.635E-03 ETOT 3 -86.840977503201 8.010E-07 4.149E-08 6.495E-05 5.098E-04 1.771E-03 ETOT 4 -86.840977408798 9.440E-08 7.556E-09 2.586E-05 2.521E-04 1.599E-03 ETOT 5 -86.840977394306 1.449E-08 8.568E-10 4.087E-06 6.413E-05 1.557E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.413E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.89683476E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.77155504E-05 sigma(3 1)= 1.86997331E-06 sigma(3 3)= -1.70039232E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90038026 2 1.20000 2.63079913 3 1.90363 0.91371389 4 1.20000 2.59203402 5 1.90363 0.91371389 6 1.20000 2.59203402 7 1.90363 0.91297930 8 1.20000 2.62171568 9 1.41465 4.67956046 10 1.50737 2.82263953 11 1.41465 4.67956046 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810432504902359 Compensation charge over fine fft grid = 1.810404433965402 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04081 38.79050 0.00000 -0.00005 0.00045 0.00000 0.01222 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66841 0.00000 0.00000 -0.00061 0.01222 0.00000 -0.01405 0.00010 0.00000 19.53570 0.01710 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62280 Atom # 11 0.64666 -1.86292 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86292 5.43639 -0.00718 -0.00567 -0.00208 0.05134 0.04058 0.01486 0.00265 -0.00718 -0.36437 -0.00114 -0.00098 1.26592 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25249 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25181 -0.01886 0.05134 1.26592 0.00606 0.00524 -1.85670 -0.03081 -0.02691 -0.01489 0.04058 0.00606 1.25249 -0.00157 -0.03081 -1.78760 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25181 -0.02691 0.00877 -1.78549 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01675 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27329 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45502 0.10458 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10458 0.97765 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00845 0.03326 -0.00876 0.00375 0.00688 -0.01357 -0.00974 -0.00321 0.03326 0.00241 -0.03758 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00876 -0.03758 1.88896 0.01695 -0.00385 0.05857 0.00962 0.00842 0.00375 -0.02733 0.01695 1.89967 0.08641 0.00949 0.03558 0.00085 0.00688 -0.01016 -0.00385 0.08641 1.74687 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47682547922995E+00 3.88031394919669E-16 -1.90046564555960E-01 6.98526100425816E+00 5.34423029863378E-16 4.13358126071472E-01 8.73342204830369E+00 -3.19932350937128E+00 3.94321389170157E-01 1.20909094183225E+01 -2.96711699952170E+00 -3.23693724841105E-01 8.73342204830369E+00 3.19932350937128E+00 3.94321389170157E-01 1.20909094183225E+01 2.96711699952170E+00 -3.23693724841105E-01 1.37763500808158E+01 8.71422052741864E-17 -3.22183371091300E-01 1.71590805025947E+01 1.14628813963151E-16 -4.40214867592829E-01 8.34891615162059E+00 -2.17019680506867E+00 3.92267003683839E+00 7.80758195825077E+00 4.64502669681063E-16 3.04183606144650E+00 8.34891615162059E+00 2.17019680506867E+00 3.92267003683839E+00 Reduced coordinates (xred) 1.69716567506106E-01 1.69716567506106E-01 -6.34132054460332E-03 3.40976136955693E-01 3.40976136955693E-01 1.37926006884693E-02 6.96797891361125E-01 1.55822650840223E-01 1.31573981995604E-02 8.41057170832013E-01 3.39345847244940E-01 -1.08007512384664E-02 1.55822650840223E-01 6.96797891361125E-01 1.31573981995604E-02 3.39345847244940E-01 8.41057170832013E-01 -1.08007512384664E-02 6.72474031971365E-01 6.72474031971365E-01 -1.07503549722375E-02 8.37597475587509E-01 8.37597475587509E-01 -1.46887347868067E-02 5.91020973176346E-01 2.24061290868247E-01 1.30888491209630E-01 3.81116630211306E-01 3.81116630211306E-01 1.01497533274726E-01 2.24061290868247E-01 5.91020973176346E-01 1.30888491209630E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55738E-03 7.32097E-04 (free atoms) 4.35630982873089E-04 -9.11658047916584E-21 -9.36574641325682E-04 1.08541757428301E-04 -1.29232848220863E-21 1.03577462088225E-03 3.13719908376637E-04 -1.10325237657639E-04 -1.55738340834278E-03 1.84214049827141E-05 1.27197983878867E-05 1.31643953529617E-03 3.13719908376637E-04 1.10325237657639E-04 -1.55738340834278E-03 1.84214049827141E-05 -1.27197983878867E-05 1.31643953529617E-03 6.39315866796485E-04 2.54648381575854E-20 -8.29780271812997E-04 -4.63882047032992E-04 -8.33350574643911E-21 1.30878098251905E-04 -1.03237133529196E-03 4.21953410953898E-04 9.83089437578258E-04 6.80853483800326E-04 -3.51612898289858E-20 -8.84588935058766E-04 -1.03237133529196E-03 -4.21953410953898E-04 9.83089437578258E-04 Reduced forces (fred) -4.46218340098307E-03 -4.46218340098307E-03 2.80687266606723E-02 -1.11179701938509E-03 -1.11179701938509E-03 -3.10417060560745E-02 -3.86590662594979E-03 -2.56098137216113E-03 4.66740901000318E-02 -1.13466303699749E-04 -2.63915887964065E-04 -3.94531090754588E-02 -2.56098137216113E-03 -3.86590662594979E-03 4.66740901000318E-02 -2.63915887964065E-04 -1.13466303699749E-04 -3.94531090754588E-02 -6.54853479426522E-03 -6.54853479426522E-03 2.48681467661458E-02 4.75156003972217E-03 4.75156003972217E-03 -3.92235856450432E-03 1.30700450149360E-02 8.07918640845214E-03 -2.94627544765893E-02 -6.97400605870219E-03 -6.97400605870219E-03 2.65107380977932E-02 8.07918640845214E-03 1.30700450149360E-02 -2.94627544765893E-02 Scale of Primitive Cell (acell) [bohr] 1.18279849787235E+01 1.18279849787235E+01 2.99695565330941E+01 Real space primitive translations (rprimd) [bohr] 1.02430349915746E+01 -5.91399248936175E+00 0.00000000000000E+00 1.02430349915746E+01 5.91399248936175E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695565330941E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63094555859069E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277247601915E+01 1.18277247601915E+01 2.99695565330941E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.89683475740530E-06 0.00000000000000E+00 1.86997331268041E-06 0.00000000000000E+00 -5.77155504127863E-05 0.00000000000000E+00 1.86997331268041E-06 0.00000000000000E+00 -1.70039232058528E-06 Total energy (etotal) [Ha]= -8.68409773943064E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.19624E-08 Relative = 3.68056E-10 --- Iteration: (126/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840980704508 -8.684E+01 8.596E-09 1.046E-03 1.925E-03 1.794E-03 ETOT 2 -86.840977755017 2.949E-06 2.448E-09 1.449E-04 1.436E-03 1.271E-03 ETOT 3 -86.840977478974 2.760E-07 1.479E-08 1.425E-05 3.388E-04 1.267E-03 ETOT 4 -86.840977436849 4.213E-08 4.570E-09 7.676E-06 1.382E-04 1.390E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.382E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.51039597E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.97972614E-05 sigma(3 1)= 1.75192031E-06 sigma(3 3)= -3.44159122E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90022894 2 1.20000 2.63093685 3 1.90363 0.91420276 4 1.20000 2.59211247 5 1.90363 0.91420276 6 1.20000 2.59211247 7 1.90363 0.91333349 8 1.20000 2.62411430 9 1.41465 4.68048187 10 1.50737 2.82267433 11 1.41465 4.68048187 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810451873590181 Compensation charge over fine fft grid = 1.810464710254271 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04078 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04078 38.79094 0.00000 -0.00005 0.00045 0.00000 0.01221 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01351 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01409 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01358 0.00000 0.00000 -0.01351 0.00000 0.00000 19.67006 0.00000 0.00000 -0.00061 0.01221 0.00000 -0.01409 0.00010 0.00000 19.53733 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01358 0.00000 0.01709 19.62445 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86288 5.43625 -0.00718 -0.00567 -0.00208 0.05136 0.04059 0.01486 0.00266 -0.00718 -0.36435 -0.00114 -0.00098 1.26581 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25237 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00157 1.25170 -0.01887 0.05136 1.26581 0.00606 0.00524 -1.85612 -0.03082 -0.02691 -0.01489 0.04059 0.00606 1.25237 -0.00157 -0.03082 -1.78698 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25170 -0.02691 0.00877 -1.78487 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01675 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27304 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45494 0.10455 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10455 0.97742 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00885 0.00371 0.00686 -0.01358 -0.00974 -0.00321 0.03329 0.00241 -0.03758 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00885 -0.03758 1.88919 0.01706 -0.00379 0.05859 0.00962 0.00842 0.00371 -0.02732 0.01706 1.89978 0.08639 0.00949 0.03558 0.00085 0.00686 -0.01016 -0.00379 0.08639 1.74691 0.00851 0.00087 0.02903 -0.01358 -0.00186 0.05859 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47695142517547E+00 -9.96623466439340E-16 -1.90167782636157E-01 6.98573761726258E+00 7.89714403858097E-16 4.13392841012969E-01 8.73312733458814E+00 -3.19992326810570E+00 3.94563063804245E-01 1.20909342310655E+01 -2.96697805080311E+00 -3.23625791156384E-01 8.73312733458814E+00 3.19992326810570E+00 3.94563063804247E-01 1.20909342310655E+01 2.96697805080311E+00 -3.23625791156384E-01 1.37765787529806E+01 -2.71067578244051E-15 -3.22319701543719E-01 1.71596014527764E+01 6.36341893047721E-15 -4.40841367700815E-01 8.34866893325737E+00 -2.17003140444667E+00 3.92265846279097E+00 7.80760916080398E+00 1.55531626573503E-15 3.04212298809149E+00 8.34866893325736E+00 2.17003140444666E+00 3.92265846279099E+00 Reduced coordinates (xred) 1.69722170730773E-01 1.69722170730772E-01 -6.34534488884717E-03 3.40998307877592E-01 3.40998307877593E-01 1.37937147630648E-02 6.96831975849349E-01 1.55757058189137E-01 1.31654199545898E-02 8.41043935573271E-01 3.39357716863317E-01 -1.07984498286033E-02 1.55757058189137E-01 6.96831975849348E-01 1.31654199545898E-02 3.39357716863317E-01 8.41043935573271E-01 -1.07984498286033E-02 6.72483036222259E-01 6.72483036222258E-01 -1.07548694232727E-02 8.37620217053552E-01 8.37620217053553E-01 -1.47095921325682E-02 5.90993025143029E-01 2.24062488031703E-01 1.30887684982826E-01 3.81116735020893E-01 3.81116735020893E-01 1.01506781464994E-01 2.24062488031703E-01 5.90993025143028E-01 1.30887684982826E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38959E-03 7.05305E-04 (free atoms) 4.55884124142107E-04 -2.09369700556487E-20 -8.41619898489263E-04 5.10540884003670E-05 -6.80445689339393E-21 9.20238987484103E-04 3.94226743480666E-04 -6.62454412203350E-06 -1.38958957680484E-03 -2.45647870877917E-05 -2.30874808639544E-05 1.23167157789051E-03 3.94226743480666E-04 6.62454412203352E-06 -1.38958957680484E-03 -2.45647870877917E-05 2.30874808639544E-05 1.23167157789051E-03 7.30953201939171E-04 3.35865429069449E-20 -7.15745827675579E-04 -6.68241880862024E-04 1.80642676525453E-20 -7.90464497207413E-05 -9.73492847655522E-04 2.71401354992426E-04 1.06708870834778E-03 6.38012248905674E-04 -1.90445009806640E-20 -1.10216823046541E-03 -9.73492847655522E-04 -2.71401354992426E-04 1.06708870834778E-03 Reduced forces (fred) -4.66965202108206E-03 -4.66965202108206E-03 2.52230560705186E-02 -5.22950492149537E-04 -5.22950492149537E-04 -2.75792428639743E-02 -4.07726891664324E-03 -3.99891365682689E-03 4.16455170245763E-02 1.15079154573902E-04 3.88158407768586E-04 -3.69127694406488E-02 -3.99891365682689E-03 -4.07726891664324E-03 4.16455170245763E-02 3.88158407768586E-04 1.15079154573902E-04 -3.69127694406488E-02 -7.48720325186771E-03 -7.48720325186771E-03 2.14506538831926E-02 6.84484693431948E-03 6.84484693431948E-03 2.36899464599235E-03 1.15766240281819E-02 8.36648257645390E-03 -3.19802779986395E-02 -6.53520276272833E-03 -6.53520276272833E-03 3.30315990936947E-02 8.36648257645390E-03 1.15766240281819E-02 -3.19802779986395E-02 Scale of Primitive Cell (acell) [bohr] 1.18280229360593E+01 1.18280229360593E+01 2.99696527087761E+01 Real space primitive translations (rprimd) [bohr] 1.02430678626274E+01 -5.91401146802967E+00 0.00000000000000E+00 1.02430678626274E+01 5.91401146802967E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696527087761E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63098051504248E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277627166923E+01 1.18277627166923E+01 2.99696527087761E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.51039597179924E-06 0.00000000000000E+00 1.75192031443892E-06 0.00000000000000E+00 -5.97972614092925E-05 0.00000000000000E+00 1.75192031443892E-06 0.00000000000000E+00 -3.44159122465281E-06 Total energy (etotal) [Ha]= -8.68409774368493E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.25429E-08 Relative =-4.89894E-10 --- Iteration: (127/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840995463565 -8.684E+01 6.292E-08 6.584E-03 4.473E-03 4.552E-03 ETOT 2 -86.840976561994 1.890E-05 1.882E-08 4.889E-04 3.729E-03 1.502E-03 ETOT 3 -86.840975539228 1.023E-06 4.460E-08 8.283E-05 8.309E-04 1.580E-03 ETOT 4 -86.840975337917 2.013E-07 1.698E-08 2.521E-05 2.724E-04 1.720E-03 ETOT 5 -86.840975337544 3.734E-10 1.973E-09 4.317E-06 1.038E-04 1.741E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.038E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.76530633E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.10732656E-05 sigma(3 1)= 1.51443452E-06 sigma(3 3)= -4.13336941E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90002069 2 1.20000 2.63195609 3 1.90363 0.91438259 4 1.20000 2.58999496 5 1.90363 0.91438259 6 1.20000 2.58999496 7 1.90363 0.91328113 8 1.20000 2.62115269 9 1.41465 4.68121516 10 1.50737 2.82383676 11 1.41465 4.68121516 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810699220322295 Compensation charge over fine fft grid = 1.810691908747220 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04076 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04076 38.79137 0.00000 -0.00005 0.00045 0.00000 0.01227 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01354 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01412 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01361 0.00000 0.00000 -0.01354 0.00000 0.00000 19.67118 0.00000 0.00000 -0.00062 0.01227 0.00000 -0.01412 0.00010 0.00000 19.53846 0.01708 0.00354 -0.07381 0.00000 0.00010 -0.01361 0.00000 0.01708 19.62555 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86287 5.43621 -0.00719 -0.00567 -0.00208 0.05141 0.04059 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25238 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25171 -0.01888 0.05141 1.26585 0.00606 0.00524 -1.85631 -0.03080 -0.02690 -0.01489 0.04059 0.00606 1.25238 -0.00157 -0.03080 -1.78701 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25171 -0.02690 0.00876 -1.78493 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01680 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27266 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01680 -0.00004 0.00000 0.45488 0.10445 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10445 0.97695 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03332 -0.00910 0.00358 0.00681 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00910 -0.03761 1.88983 0.01738 -0.00364 0.05864 0.00961 0.00842 0.00358 -0.02732 0.01738 1.90017 0.08632 0.00948 0.03558 0.00085 0.00681 -0.01016 -0.00364 0.08632 1.74715 0.00851 0.00086 0.02904 -0.01360 -0.00186 0.05864 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47730039991317E+00 2.30302590779888E-16 -1.90460998239520E-01 6.98698034981144E+00 5.67290187274872E-16 4.13365881611166E-01 8.73228895337620E+00 -3.20155510217643E+00 3.95181963600062E-01 1.20910230665872E+01 -2.96661135773134E+00 -3.23263758574928E-01 8.73228895337620E+00 3.20155510217643E+00 3.95181963600062E-01 1.20910230665872E+01 2.96661135773134E+00 -3.23263758574928E-01 1.37772419928023E+01 1.45685726872373E-16 -3.22550494533713E-01 1.71609742268400E+01 4.71442668528034E-17 -4.42586182875578E-01 8.34799698932195E+00 -2.16960978982718E+00 3.92253818129896E+00 7.80764400167468E+00 -1.72746569778008E-17 3.04277740216451E+00 8.34799698932195E+00 2.16960978982718E+00 3.92253818129896E+00 Reduced coordinates (xred) 1.69737911948063E-01 1.69737911948063E-01 -6.35508021140518E-03 3.41056371036784E-01 3.41056371036784E-01 1.37927101011701E-02 6.96923704113068E-01 1.55576984933081E-01 1.31859703560972E-02 8.41010861094303E-01 3.39390469023523E-01 -1.07862876608493E-02 1.55576984933081E-01 6.96923704113068E-01 1.31859703560972E-02 3.39390469023523E-01 8.41010861094303E-01 -1.07862876608493E-02 6.72510286519921E-01 6.72510286519921E-01 -1.07624882991127E-02 8.37680843544920E-01 8.37680843544920E-01 -1.47676989968139E-02 5.90920076792034E-01 2.24063626054926E-01 1.30882674168835E-01 3.81115531494251E-01 3.81115531494251E-01 1.01527843678991E-01 2.24063626054926E-01 5.90920076792034E-01 1.30882674168835E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.74105E-03 8.21818E-04 (free atoms) 4.98319573443864E-04 -9.15680958835923E-21 -8.03356386556141E-04 -1.63247426817009E-04 7.38003414752505E-21 8.75499207149221E-04 8.34755633593380E-04 6.55899392753493E-04 -1.39853514292039E-03 -7.18483114504012E-05 -1.81597004425147E-04 1.28272902567115E-03 8.34755633593380E-04 -6.55899392753493E-04 -1.39853514292039E-03 -7.18483114504012E-05 1.81597004425147E-04 1.28272902567115E-03 6.07289198116285E-04 -4.45061555939221E-20 -7.12426461971544E-04 -1.21569064223876E-03 -8.04359128588606E-20 -1.86405555747411E-04 -8.55159647361945E-04 -1.69179902548993E-04 1.39967704832679E-03 4.57833947933550E-04 -2.68700803514663E-22 -1.74105266502921E-03 -8.55159647361945E-04 1.69179902548993E-04 1.39967704832679E-03 Reduced forces (fred) -5.10436010474524E-03 -5.10436010474524E-03 2.40764953762472E-02 1.67216721367844E-03 1.67216721367844E-03 -2.62386071307634E-02 -4.67149767113830E-03 -1.24295498509510E-02 4.19139319304943E-02 -3.38022212554465E-04 1.80992768889856E-03 -3.84432363672896E-02 -1.24295498509510E-02 -4.67149767113830E-03 4.19139319304943E-02 1.80992768889856E-03 -3.38022212554465E-04 -3.84432363672896E-02 -6.22055187093046E-03 -6.22055187093046E-03 2.13513363491202E-02 1.24524966399994E-02 1.24524966399994E-02 5.58655233986330E-03 7.75898554316349E-03 9.76006455962782E-03 -4.19481546997376E-02 -4.68965993504825E-03 -4.68965993504825E-03 5.21791413385985E-02 9.76006455962782E-03 7.75898554316349E-03 -4.19481546997376E-02 Scale of Primitive Cell (acell) [bohr] 1.18281130696646E+01 1.18281130696646E+01 2.99698810878435E+01 Real space primitive translations (rprimd) [bohr] 1.02431459183296E+01 -5.91405653483231E+00 0.00000000000000E+00 1.02431459183296E+01 5.91405653483231E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698810878435E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63106352363831E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278528483146E+01 1.18278528483146E+01 2.99698810878435E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.76530632572212E-06 0.00000000000000E+00 1.51443451587966E-06 0.00000000000000E+00 -6.10732656430495E-05 0.00000000000000E+00 1.51443451587966E-06 0.00000000000000E+00 -4.13336940709775E-06 Total energy (etotal) [Ha]= -8.68409753375436E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.09931E-06 Relative = 2.41741E-08 --- Iteration: (128/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840988512182 -8.684E+01 6.259E-06 3.876E-03 3.725E-03 3.765E-03 ETOT 2 -86.840978899594 9.613E-06 6.120E-09 7.752E-04 2.615E-03 1.856E-03 ETOT 3 -86.840977566754 1.333E-06 5.028E-08 5.816E-05 6.117E-04 1.982E-03 ETOT 4 -86.840977439040 1.277E-07 1.367E-08 4.025E-05 2.883E-04 1.727E-03 ETOT 5 -86.840977398837 4.020E-08 1.322E-09 8.186E-06 7.105E-05 1.666E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.105E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.34746718E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.78486419E-05 sigma(3 1)= 1.71433824E-06 sigma(3 3)= -1.50131972E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89994595 2 1.20000 2.63202477 3 1.90363 0.91449173 4 1.20000 2.59189371 5 1.90363 0.91449173 6 1.20000 2.59189371 7 1.90363 0.91328651 8 1.20000 2.62205697 9 1.41465 4.68067916 10 1.50737 2.82302866 11 1.41465 4.68067916 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810609117349923 Compensation charge over fine fft grid = 1.810567390966713 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00062 0.00354 0.04080 38.79073 0.00000 -0.00005 0.00045 0.00000 0.01228 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66886 0.00000 0.00000 -0.00062 0.01228 0.00000 -0.01405 0.00010 0.00000 19.53615 0.01709 0.00354 -0.07383 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62323 Atom # 11 0.64666 -1.86293 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86293 5.43640 -0.00719 -0.00567 -0.00208 0.05137 0.04058 0.01486 0.00266 -0.00719 -0.36438 -0.00114 -0.00098 1.26599 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36188 0.00026 0.00606 1.25254 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36170 0.00524 -0.00157 1.25187 -0.01887 0.05137 1.26599 0.00606 0.00524 -1.85708 -0.03080 -0.02690 -0.01489 0.04058 0.00606 1.25254 -0.00157 -0.03080 -1.78787 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25187 -0.02690 0.00876 -1.78577 Augmentation waves occupancies Rhoij: Atom # 1 1.16796 -0.00155 0.00000 0.01682 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27300 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01682 -0.00004 0.00000 0.45496 0.10452 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10452 0.97728 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00893 0.00366 0.00684 -0.01358 -0.00974 -0.00322 0.03329 0.00241 -0.03759 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00893 -0.03759 1.88941 0.01716 -0.00375 0.05860 0.00962 0.00842 0.00366 -0.02732 0.01716 1.89995 0.08636 0.00949 0.03558 0.00085 0.00684 -0.01016 -0.00375 0.08636 1.74705 0.00851 0.00087 0.02903 -0.01358 -0.00186 0.05860 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47705962118560E+00 -1.04591914288203E-15 -1.90244684022717E-01 6.98611050366598E+00 1.10265319561201E-15 4.13359878555528E-01 8.73287700877716E+00 -3.20039982518966E+00 3.94744992508633E-01 1.20909626817044E+01 -2.96686957836323E+00 -3.23485039055952E-01 8.73287700877716E+00 3.20039982518965E+00 3.94744992508634E-01 1.20909626817044E+01 2.96686957836322E+00 -3.23485039055952E-01 1.37767718705068E+01 -2.78845963866818E-15 -3.22374484371269E-01 1.71600094544015E+01 6.89634867815510E-15 -4.41383993248496E-01 8.34845846045262E+00 -2.16990364093159E+00 3.92261119377472E+00 7.80760268899636E+00 1.07411228321709E-15 3.04230001854218E+00 8.34845846045261E+00 2.16990364093158E+00 3.92261119377474E+00 Reduced coordinates (xred) 1.69727119125511E-01 1.69727119125511E-01 -6.34789840850506E-03 3.41015840641636E-01 3.41015840641637E-01 1.37925878386654E-02 6.96858679734627E-01 1.55704242883166E-01 1.31714645409575E-02 8.41034503306112E-01 3.39367610546630E-01 -1.07937321620680E-02 1.55704242883166E-01 6.96858679734627E-01 1.31714645409576E-02 3.39367610546630E-01 8.41034503306112E-01 -1.07937321620680E-02 6.72491143431467E-01 6.72491143431467E-01 -1.07566762603398E-02 8.37638489462827E-01 8.37638489462828E-01 -1.47276690682572E-02 5.90970789886859E-01 2.24062576235559E-01 1.30885850934859E-01 3.81115671300480E-01 3.81115671300480E-01 1.01512489271935E-01 2.24062576235559E-01 5.90970789886859E-01 1.30885850934859E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66628E-03 8.13790E-04 (free atoms) 4.63433151021926E-04 -1.78507698881190E-20 -9.93650483013632E-04 -4.03129996165306E-05 2.28269034782923E-21 1.08573880901076E-03 5.95121262276038E-04 3.24847392444549E-04 -1.66628432083562E-03 -5.46546007761439E-06 -9.78720309814448E-05 1.43282356341266E-03 5.95121262276038E-04 -3.24847392444549E-04 -1.66628432083562E-03 -5.46546007761438E-06 9.78720309814447E-05 1.43282356341266E-03 5.81722719523261E-04 8.84794661116608E-21 -9.14467067492060E-04 -8.39847510075112E-04 9.92901163860491E-21 1.63352853021135E-04 -9.55030066286842E-04 1.03630336837027E-04 1.22964372541077E-03 5.65753167323293E-04 -1.70419446836528E-20 -1.33334004750182E-03 -9.55030066286842E-04 -1.03630336837027E-04 1.22964372541077E-03 Reduced forces (fred) -4.74698653002397E-03 -4.74698653002397E-03 2.97794183216091E-02 4.12929601049361E-04 4.12929601049361E-04 -3.25392788855449E-02 -4.17472446315858E-03 -8.01703441091280E-03 4.99380603956507E-02 -5.22834261029088E-04 6.34800637675250E-04 -4.29413088458578E-02 -8.01703441091280E-03 -4.17472446315858E-03 4.99380603956507E-02 6.34800637675250E-04 -5.22834261029088E-04 -4.29413088458578E-02 -5.95863698506796E-03 -5.95863698506796E-03 2.74063142017389E-02 8.60263191964035E-03 8.60263191964035E-03 -4.89563788002302E-03 1.03953291775447E-02 9.16958477146644E-03 -3.68520677154916E-02 -5.79505945718374E-03 -5.79505945718374E-03 3.99598165736173E-02 9.16958477146644E-03 1.03953291775447E-02 -3.68520677154916E-02 Scale of Primitive Cell (acell) [bohr] 1.18280461444987E+01 1.18280461444987E+01 2.99697115139435E+01 Real space primitive translations (rprimd) [bohr] 1.02430879611359E+01 -5.91402307224937E+00 0.00000000000000E+00 1.02430879611359E+01 5.91402307224937E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697115139435E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100188874721E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277859246211E+01 1.18277859246211E+01 2.99697115139435E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.34746718498799E-06 0.00000000000000E+00 1.71433824005890E-06 0.00000000000000E+00 -5.78486419093257E-05 0.00000000000000E+00 1.71433824005890E-06 0.00000000000000E+00 -1.50131972399501E-06 Total energy (etotal) [Ha]= -8.68409773988373E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.06129E-06 Relative =-2.37364E-08 --- Iteration: (129/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840983466904 -8.684E+01 2.155E-08 2.297E-03 2.374E-03 2.790E-03 ETOT 2 -86.840977867516 5.599E-06 4.019E-09 3.388E-04 1.995E-03 1.615E-03 ETOT 3 -86.840977330609 5.369E-07 2.808E-08 4.553E-05 4.401E-04 1.725E-03 ETOT 4 -86.840977261235 6.937E-08 4.824E-09 1.705E-05 2.065E-04 1.583E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.065E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.27384176E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.82070253E-05 sigma(3 1)= 1.84351285E-06 sigma(3 3)= -2.10127148E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90034849 2 1.20000 2.63065848 3 1.90363 0.91338148 4 1.20000 2.59192644 5 1.90363 0.91338148 6 1.20000 2.59192644 7 1.90363 0.91305847 8 1.20000 2.62309986 9 1.41465 4.67968046 10 1.50737 2.82186910 11 1.41465 4.67968046 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810479405179732 Compensation charge over fine fft grid = 1.810429938202596 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79060 0.00000 -0.00005 0.00045 0.00000 0.01222 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66871 0.00000 0.00000 -0.00061 0.01222 0.00000 -0.01405 0.00010 0.00000 19.53599 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62309 Atom # 11 0.64666 -1.86292 0.00265 0.00209 0.00076 -0.01886 -0.01489 -0.00543 -1.86292 5.43637 -0.00718 -0.00567 -0.00208 0.05134 0.04058 0.01486 0.00265 -0.00718 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25248 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25181 -0.01886 0.05134 1.26591 0.00606 0.00524 -1.85669 -0.03081 -0.02690 -0.01489 0.04058 0.00606 1.25248 -0.00157 -0.03081 -1.78757 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25181 -0.02690 0.00877 -1.78546 Augmentation waves occupancies Rhoij: Atom # 1 1.16798 -0.00155 0.00000 0.01674 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27328 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01674 -0.00004 0.00000 0.45504 0.10460 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10460 0.97757 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00844 0.03326 -0.00880 0.00373 0.00687 -0.01357 -0.00974 -0.00321 0.03326 0.00241 -0.03759 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00880 -0.03759 1.88904 0.01698 -0.00383 0.05857 0.00962 0.00842 0.00373 -0.02733 0.01698 1.89973 0.08640 0.00949 0.03557 0.00085 0.00687 -0.01016 -0.00383 0.08640 1.74692 0.00852 0.00087 0.02902 -0.01357 -0.00186 0.05857 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03557 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47683103638545E+00 3.79696318049479E-16 -1.90104136533606E-01 6.98540320318506E+00 2.80147099406220E-16 4.13467001669427E-01 8.73336521673259E+00 -3.19948739333605E+00 3.94436519452449E-01 1.20908928808287E+01 -2.96706966075188E+00 -3.23791821606258E-01 8.73336521673259E+00 3.19948739333605E+00 3.94436519452449E-01 1.20908928808286E+01 2.96706966075188E+00 -3.23791821606258E-01 1.37764048370447E+01 6.97276887041051E-17 -3.22366950250171E-01 1.71592359353009E+01 1.95950992032273E-17 -4.40346051203499E-01 8.34884286521641E+00 -2.17016409373406E+00 3.92272132709815E+00 7.80764420244137E+00 -1.44025004435808E-16 3.04197524728824E+00 8.34884286521641E+00 2.17016409373406E+00 3.92272132709815E+00 Reduced coordinates (xred) 1.69716638557018E-01 1.69716638557018E-01 -6.34323407684422E-03 3.40982675949215E-01 3.40982675949215E-01 1.37962172862897E-02 6.96808150793461E-01 1.55805837268235E-01 1.31612242477444E-02 8.41051369122521E-01 3.39348641929224E-01 -1.08040117067795E-02 1.55805837268235E-01 6.96808150793461E-01 1.31612242477444E-02 3.39348641929224E-01 8.41051369122521E-01 -1.08040117067795E-02 6.72475911505488E-01 6.72475911505488E-01 -1.07564678042329E-02 8.37604074707529E-01 8.37604074707529E-01 -1.46930946823666E-02 5.91013932993582E-01 2.24060214755822E-01 1.30890048211097E-01 3.81119218972779E-01 3.81119218972779E-01 1.01502057774026E-01 2.24060214755822E-01 5.91013932993582E-01 1.30890048211097E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58301E-03 7.40071E-04 (free atoms) 4.52415510669128E-04 5.07293213773696E-21 -9.18696219978943E-04 7.90850977953892E-05 1.42311201733468E-21 1.01656010447276E-03 3.68461070082939E-04 -6.68251776120328E-06 -1.58301346943834E-03 1.76044754036518E-05 -9.95013153285535E-06 1.32343075520056E-03 3.68461070082939E-04 6.68251776120323E-06 -1.58301346943834E-03 1.76044754036518E-05 9.95013153285533E-06 1.32343075520056E-03 6.00881918501429E-04 -4.99134923395595E-20 -8.19371989592235E-04 -5.25055380732881E-04 8.62983581121365E-22 1.18588841488377E-04 -1.01112662212391E-03 3.77522598590754E-04 1.04656619597369E-03 6.42795007041570E-04 4.64941131104755E-20 -9.71047699861798E-04 -1.01112662212391E-03 -3.77522598590754E-04 1.04656619597369E-03 Reduced forces (fred) -4.63411337335715E-03 -4.63411337335715E-03 2.75329507818939E-02 -8.10072379668922E-04 -8.10072379668922E-04 -3.04658914607563E-02 -3.81368449272836E-03 -3.73464367978471E-03 4.74422676324063E-02 -2.39168542867415E-04 -1.21478397721957E-04 -3.96626796254991E-02 -3.73464367978471E-03 -3.81368449272836E-03 4.74422676324063E-02 -1.21478397721957E-04 -2.39168542867415E-04 -3.96626796254991E-02 -6.15486177787667E-03 -6.15486177787667E-03 2.45562441326063E-02 5.37816698196021E-03 5.37816698196021E-03 -3.55405918188729E-03 1.25896860359524E-02 8.12434914295499E-03 -3.13651617771957E-02 -6.58417951686246E-03 -6.58417951686246E-03 2.91019032687203E-02 8.12434914295498E-03 1.25896860359524E-02 -3.13651617771957E-02 Scale of Primitive Cell (acell) [bohr] 1.18279989321593E+01 1.18279989321593E+01 2.99695918880835E+01 Real space primitive translations (rprimd) [bohr] 1.02430470752500E+01 -5.91399946607967E+00 0.00000000000000E+00 1.02430470752500E+01 5.91399946607967E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695918880835E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63095840885025E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277387133204E+01 1.18277387133204E+01 2.99695918880835E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.27384176465949E-06 0.00000000000000E+00 1.84351284865922E-06 0.00000000000000E+00 -5.82070252553676E-05 0.00000000000000E+00 1.84351284865922E-06 0.00000000000000E+00 -2.10127148316359E-06 Total energy (etotal) [Ha]= -8.68409772612353E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.37602E-07 Relative = 1.58453E-09 --- Iteration: (130/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840979595061 -8.684E+01 6.823E-09 7.757E-04 1.551E-03 1.433E-03 ETOT 2 -86.840977703835 1.891E-06 1.200E-09 1.810E-04 1.134E-03 1.373E-03 ETOT 3 -86.840977387048 3.168E-07 1.545E-08 6.401E-06 2.509E-04 1.307E-03 ETOT 4 -86.840977377386 9.661E-09 2.353E-09 6.916E-06 1.304E-04 1.412E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.304E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.18196957E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94718854E-05 sigma(3 1)= 1.75400301E-06 sigma(3 3)= -3.14126786E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90021643 2 1.20000 2.63224464 3 1.90363 0.91420444 4 1.20000 2.59210721 5 1.90363 0.91420444 6 1.20000 2.59210721 7 1.90363 0.91333180 8 1.20000 2.62411930 9 1.41465 4.68002954 10 1.50737 2.82266327 11 1.41465 4.68002954 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810453103984959 Compensation charge over fine fft grid = 1.810472760471610 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04078 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04078 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01221 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01350 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01408 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01357 0.00000 0.00000 -0.01350 0.00000 0.00000 19.66971 0.00000 0.00000 -0.00061 0.01221 0.00000 -0.01408 0.00010 0.00000 19.53698 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01357 0.00000 0.01709 19.62409 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00718 -0.00567 -0.00208 0.05136 0.04059 0.01486 0.00266 -0.00718 -0.36435 -0.00114 -0.00098 1.26583 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25239 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25172 -0.01887 0.05136 1.26583 0.00606 0.00524 -1.85622 -0.03082 -0.02691 -0.01489 0.04059 0.00606 1.25239 -0.00157 -0.03082 -1.78707 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25172 -0.02691 0.00877 -1.78497 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01675 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27304 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45494 0.10455 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10455 0.97739 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03329 -0.00885 0.00371 0.00686 -0.01358 -0.00974 -0.00321 0.03329 0.00241 -0.03758 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00885 -0.03758 1.88920 0.01707 -0.00379 0.05859 0.00962 0.00842 0.00371 -0.02732 0.01707 1.89979 0.08639 0.00949 0.03558 0.00085 0.00686 -0.01016 -0.00379 0.08639 1.74692 0.00851 0.00087 0.02903 -0.01358 -0.00186 0.05859 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47693983511772E+00 -6.10504704147079E-16 -1.90169341738662E-01 6.98576155496818E+00 8.16127096829184E-16 4.13428544350311E-01 8.73314076801686E+00 -3.19991513841841E+00 3.94591284602199E-01 1.20909195851246E+01 -2.96697061015136E+00 -3.23676001048625E-01 8.73314076801686E+00 3.19991513841840E+00 3.94591284602200E-01 1.20909195851246E+01 2.96697061015136E+00 -3.23676001048624E-01 1.37765627690058E+01 4.65073824366891E-16 -3.22403679190991E-01 1.71596174544785E+01 4.23833110532221E-15 -4.40847708353831E-01 8.34865202390076E+00 -2.17003065484093E+00 3.92269499333668E+00 7.80762047601941E+00 8.43543653386235E-16 3.04214885398932E+00 8.34865202390075E+00 2.17003065484093E+00 3.92269499333670E+00 Reduced coordinates (xred) 1.69721624804672E-01 1.69721624804672E-01 -6.34539765276182E-03 3.40999516192970E-01 3.40999516192970E-01 1.37949076908008E-02 6.96832025654736E-01 1.55758419440242E-01 1.31663631383650E-02 8.41042689826086E-01 3.39357670653835E-01 -1.08001264479937E-02 1.55758419440242E-01 6.96832025654736E-01 1.31663631383651E-02 3.39357670653836E-01 8.41042689826086E-01 -1.08001264479937E-02 6.72482334541186E-01 6.72482334541186E-01 -1.07576727693135E-02 8.37621095995203E-01 8.37621095995204E-01 -1.47098054199401E-02 5.90992205396561E-01 2.24061752174880E-01 1.30888919189852E-01 3.81117331874502E-01 3.81117331874502E-01 1.01507656391763E-01 2.24061752174880E-01 5.90992205396560E-01 1.30888919189852E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41231E-03 7.10978E-04 (free atoms) 4.60398371068752E-04 1.82291158142326E-20 -8.56228186376384E-04 3.82720978437556E-05 5.16278655177213E-21 9.21776667041568E-04 3.91981002225531E-04 -1.09257731208588E-06 -1.41230645732934E-03 -1.71582183473072E-05 -3.03583559621451E-05 1.25040204988687E-03 3.91981002225531E-04 1.09257731208589E-06 -1.41230645732934E-03 -1.71582183473072E-05 3.03583559621451E-05 1.25040204988687E-03 7.35117138972233E-04 -3.94536967029904E-20 -7.30271444719427E-04 -6.73364868815927E-04 5.66501618768981E-20 -5.34215193300252E-05 -9.70399960246098E-04 2.61204226537749E-04 1.07182727461580E-03 6.30731613666935E-04 -1.58262376634484E-20 -1.10170125096239E-03 -9.70399960246098E-04 -2.61204226537749E-04 1.07182727461580E-03 Reduced forces (fred) -4.71589120783680E-03 -4.71589120783680E-03 2.56608583877190E-02 -3.92023649666398E-04 -3.92023649666398E-04 -2.76253233593732E-02 -4.02154905165281E-03 -4.00862602365558E-03 4.23263291003813E-02 -3.78686993506258E-06 3.55292418742171E-04 -3.74741108040981E-02 -4.00862602365558E-03 -4.02154905165281E-03 4.23263291003813E-02 3.55292418742171E-04 -3.78686993506264E-06 -3.74741108040981E-02 -7.52985386191040E-03 -7.52985386191040E-03 2.18859790248749E-02 6.89732124191423E-03 6.89732124191423E-03 1.60102419448029E-03 1.14846360964127E-02 8.39510687481670E-03 -3.21222874318232E-02 -6.46062596722879E-03 -6.46062596722879E-03 3.30176000233790E-02 8.39510687481670E-03 1.14846360964127E-02 -3.21222874318232E-02 Scale of Primitive Cell (acell) [bohr] 1.18280215544274E+01 1.18280215544274E+01 2.99696492080196E+01 Real space primitive translations (rprimd) [bohr] 1.02430666661342E+01 -5.91401077721372E+00 0.00000000000000E+00 1.02430666661342E+01 5.91401077721372E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696492080196E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63097924263763E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277613350908E+01 1.18277613350908E+01 2.99696492080196E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.18196957368231E-06 0.00000000000000E+00 1.75400300964710E-06 0.00000000000000E+00 -5.94718853953391E-05 0.00000000000000E+00 1.75400300964710E-06 0.00000000000000E+00 -3.14126786243384E-06 Total energy (etotal) [Ha]= -8.68409773773862E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16151E-07 Relative =-1.33751E-09 --- Iteration: (131/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -63.229552318157 -6.323E+01 2.843E+00 6.774E+03 2.350E+02 2.350E+02 ETOT 2 -35.399883919946 2.783E+01 1.892E-01 1.228E+03 3.900E+03 4.135E+03 ETOT 3 -18.612228271278 1.679E+01 8.658E-01 5.393E+02 4.136E+03 7.405E+01 ETOT 4 -21.405358481218 -2.793E+00 4.244E-01 5.218E+02 1.551E+01 7.391E+01 ETOT 5 -20.737305717505 6.681E-01 1.191E-01 2.931E+02 6.815E+00 7.425E+01 ETOT 6 -20.360753095185 3.766E-01 3.104E-02 1.253E+02 1.670E+02 1.669E+02 ETOT 7 -20.466483241140 -1.057E-01 3.444E-02 2.692E+02 1.616E+02 7.412E+01 ETOT 8 -20.272763859605 1.937E-01 9.304E-02 1.077E+02 5.309E+00 7.521E+01 ETOT 9 -20.408483940326 -1.357E-01 6.707E-02 1.472E+02 2.546E-01 7.502E+01 ETOT 10 -20.183062339348 2.254E-01 8.590E-03 1.239E+02 7.362E-02 7.495E+01 ETOT 11 -20.043119978177 1.399E-01 2.511E-02 8.511E+01 6.174E-01 7.433E+01 ETOT 12 -20.348986999661 -3.059E-01 2.794E-01 2.030E+02 3.110E-01 7.425E+01 ETOT 13 -20.408116291209 -5.913E-02 2.189E-02 2.254E+02 6.061E-02 7.419E+01 ETOT 14 -20.363364306614 4.475E-02 1.176E-02 2.279E+02 8.519E+00 7.413E+01 ETOT 15 -20.114320838689 2.490E-01 4.325E-03 2.077E+02 8.541E+00 7.409E+01 ETOT 16 -20.290527888990 -1.762E-01 2.607E-02 2.022E+02 1.297E-01 7.396E+01 ETOT 17 -20.406968351916 -1.164E-01 2.998E-02 2.091E+02 3.038E-02 7.399E+01 ETOT 18 -20.416922166419 -9.954E-03 1.281E-02 1.986E+02 4.552E-02 7.403E+01 ETOT 19 -19.431231074990 9.857E-01 2.646E-01 1.371E+02 5.065E-01 7.443E+01 ETOT 20 -19.777389881015 -3.462E-01 2.919E-01 1.242E+02 6.970E+03 7.007E+03 ETOT 21 -20.503669653945 -7.263E-01 1.600E-01 2.229E+02 1.229E+05 1.299E+05 ETOT 22 -20.375733430359 1.279E-01 1.279E-01 1.971E+02 1.299E+05 7.507E+01 ETOT 23 -19.871528754377 5.042E-01 1.154E-02 3.423E+01 5.422E-01 7.453E+01 ETOT 24 -19.885280826828 -1.375E-02 5.630E-03 3.370E+01 1.419E-01 7.439E+01 ETOT 25 -19.901011836314 -1.573E-02 2.916E-03 5.428E+01 6.575E-02 7.432E+01 ETOT 26 -19.902742812758 -1.731E-03 2.193E-03 6.196E+01 3.035E-02 7.429E+01 ETOT 27 -20.030978016325 -1.282E-01 6.090E-03 1.553E+02 7.323E-01 7.502E+01 ETOT 28 -20.088510184321 -5.753E-02 2.145E-02 9.565E+01 6.456E-01 7.449E+01 ETOT 29 -20.248635624000 -1.601E-01 8.427E-02 1.554E+02 6.308E-02 7.446E+01 ETOT 30 -19.910984371462 3.377E-01 1.627E-02 1.034E+02 8.390E-02 7.444E+01 ETOT 31 -19.819981548715 9.100E-02 6.065E-03 5.967E+00 2.424E-01 7.442E+01 ETOT 32 -19.823913720023 -3.932E-03 4.181E-03 1.428E+01 9.212E-02 7.437E+01 ETOT 33 -19.824387955557 -4.742E-04 2.301E-03 1.528E+01 3.121E-02 7.434E+01 ETOT 34 -19.823594840907 7.931E-04 2.656E-03 1.338E+01 1.619E-01 7.438E+01 ETOT 35 -19.883173852867 -5.958E-02 8.334E-04 9.528E+01 3.320E-01 7.433E+01 ETOT 36 -19.864792298663 1.838E-02 4.539E-03 9.077E+01 1.640E-01 7.448E+01 ETOT 37 -19.873466856187 -8.675E-03 1.379E-02 6.102E+01 6.199E-01 7.510E+01 ETOT 38 -19.833512800541 3.995E-02 1.421E-03 5.111E+01 3.151E-01 7.480E+01 ETOT 39 -19.826691409217 6.821E-03 2.653E-04 3.976E+01 3.919E-01 7.446E+01 ETOT 40 -19.855736915549 -2.905E-02 1.307E-04 7.391E+01 1.264E-01 7.434E+01 ETOT 41 -19.838648549770 1.709E-02 2.269E-04 4.063E+01 6.415E-02 7.438E+01 ETOT 42 -19.847065331913 -8.417E-03 7.243E-05 6.053E+01 3.735E-02 7.436E+01 ETOT 43 -19.860042623668 -1.298E-02 4.388E-04 7.362E+01 2.169E-02 7.434E+01 ETOT 44 -19.839366957615 2.068E-02 3.142E-04 3.781E+01 6.255E-02 7.436E+01 ETOT 45 -19.841106476724 -1.740E-03 5.064E-04 3.452E+01 3.784E-02 7.436E+01 ETOT 46 -19.841990663443 -8.842E-04 1.452E-04 4.028E+01 4.626E-02 7.435E+01 ETOT 47 -20.198964748186 -3.570E-01 2.717E-02 1.762E+02 4.814E-01 7.474E+01 ETOT 48 -19.940486467770 2.585E-01 3.362E-03 1.096E+02 2.711E-01 7.501E+01 ETOT 49 -19.838542646555 1.019E-01 5.541E-04 4.251E+01 5.854E-01 7.442E+01 ETOT 50 -19.836701284604 1.841E-03 6.810E-05 3.956E+01 1.086E-01 7.452E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.24814284E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.69380018E-02 sigma(3 1)= 5.43363532E-03 sigma(3 3)= -4.30818240E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; maximum force difference= 1.086E-01 exceeds toldff= 5.000E-04 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.65903139 2 1.20000 2.60837797 3 1.90363 13.61383578 4 1.20000 2.93204156 5 1.90363 13.61383578 6 1.20000 2.93204156 7 1.90363 1.11273682 8 1.20000 2.85974225 9 1.41465 10.03964666 10 1.50737 1.54162688 11 1.41465 10.03964666 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 5.750496170927709 Compensation charge over fine fft grid = 5.743023392758910 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.34014 0.06896 0.00000 -0.00023 0.00004 0.00000 0.00398 -0.00189 0.06896 38.53641 0.00000 0.00218 -0.00076 0.00000 -0.10671 0.04617 0.00000 0.00000 0.07274 0.00000 0.00000 0.02379 0.00000 0.00000 -0.00023 0.00218 0.00000 0.07278 -0.00002 0.00000 0.02313 0.00030 0.00004 -0.00076 0.00000 -0.00002 0.07273 0.00000 0.00030 0.02405 0.00000 0.00000 0.02379 0.00000 0.00000 18.50065 0.00000 0.00000 0.00398 -0.10671 0.00000 0.02313 0.00030 0.00000 18.55080 -0.02664 -0.00189 0.04617 0.00000 0.00030 0.02405 0.00000 -0.02664 18.46600 Atom # 11 0.99876 -2.99340 -0.10765 -0.03049 0.05888 0.75058 0.21153 -0.40888 -2.99340 9.09169 0.27649 0.07841 -0.15148 -1.96026 -0.55286 1.06877 -0.10765 0.27649 -1.11888 -0.01501 0.02938 5.28578 0.07758 -0.15186 -0.03049 0.07841 -0.01501 -1.01791 0.00945 0.07758 4.76338 -0.04890 0.05888 -0.15148 0.02938 0.00945 -1.03148 -0.15186 -0.04890 4.83358 0.75058 -1.96026 5.28578 0.07758 -0.15186 -22.74202 -0.38579 0.75521 0.21153 -0.55286 0.07758 4.76338 -0.04890 -0.38579 -20.13507 0.24327 -0.40888 1.06877 -0.15186 -0.04890 4.83358 0.75521 0.24327 -20.48434 Augmentation waves occupancies Rhoij: Atom # 1 1.88503 0.00012 0.00000 -0.18666 0.06071 0.00000 0.00003 -0.00008 0.00012 0.00000 0.00000 -0.00046 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000 0.24791 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.18666 -0.00046 0.00000 0.53075 -0.13365 0.00000 -0.00036 0.00010 0.06071 0.00009 0.00000 -0.13365 0.14425 0.00000 0.00010 -0.00008 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00036 0.00010 0.00000 0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00010 -0.00008 0.00000 -0.00000 0.00000 Atom # 11 2.04158 0.69925 0.12175 -0.10916 0.13781 0.26316 -0.01908 0.01714 0.69925 0.25326 0.06440 -0.03216 0.03330 0.12205 0.00285 -0.01312 0.12175 0.06440 0.17246 -0.00408 0.00100 0.04255 0.03680 -0.07251 -0.10916 -0.03216 -0.00408 0.47725 -0.00717 0.03254 -0.00947 -0.01905 0.13781 0.03330 0.00100 -0.00717 0.48821 -0.06045 -0.01839 0.01781 0.26316 0.12205 0.04255 0.03254 -0.06045 0.19569 0.01713 -0.03230 -0.01908 0.00285 0.03680 -0.00947 -0.01839 0.01713 0.18762 -0.00873 0.01714 -0.01312 -0.07251 -0.01905 0.01781 -0.03230 -0.00873 0.20028 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 5.70683478688206E+00 7.51856814701771E-16 -1.52436407320977E+00 1.43453319591494E+01 4.04860632064236E-16 -3.60689491679327E-01 4.13634815399717E+00 -1.19331723728275E+01 3.56266049547661E+00 1.26122840291822E+01 -9.30122011663317E-01 2.00921482512414E+00 4.13634815399717E+00 1.19331723728275E+01 3.56266049547661E+00 1.26122840291822E+01 9.30122011663318E-01 2.00921482512414E+00 1.69567769948592E+01 6.94032453152011E-16 -1.10098406029117E+00 2.49623402268380E+01 -2.49864902656043E-16 -1.07156412387091E+01 4.42914545733124E+00 5.88074165460820E-01 3.41217133659893E+00 7.29723822364415E+00 5.21016020908827E-16 6.62011348178912E+00 4.42914545733124E+00 -5.88074165460819E-01 3.41217133659893E+00 Reduced coordinates (xred) 2.68408099917867E-01 2.68408099917868E-01 -4.90080426875396E-02 6.74700326474672E-01 6.74700326474672E-01 -1.15961051010252E-02 1.16662853044751E+00 -7.77540922316579E-01 1.14538921975434E-01 6.68958728720085E-01 5.17421924765343E-01 6.45959109432322E-02 -7.77540922316579E-01 1.16662853044751E+00 1.14538921975434E-01 5.17421924765343E-01 6.68958728720085E-01 6.45959109432322E-02 7.97523752463102E-01 7.97523752463102E-01 -3.53964481145478E-02 1.17404735900013E+00 1.17404735900013E+00 -3.44506022203231E-01 1.60409924049524E-01 2.56219805339101E-01 1.09700721409109E-01 3.43209137709498E-01 3.43209137709498E-01 2.12835509451967E-01 2.56219805339101E-01 1.60409924049524E-01 1.09700721409109E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.45221E+01 3.51326E+01 (free atoms) -2.57795718463003E-03 -1.18263985585742E-19 -1.58613025955426E-02 -2.96275472428527E-01 2.53557041218310E-17 2.49337627247692E-04 -7.22311169348011E+01 -3.99665521676531E+01 3.72710282447672E+01 -2.03471474788968E-02 -6.64238774136916E-01 5.97454434775266E-03 -7.22311169348011E+01 3.99665521676531E+01 3.72710282447672E+01 -2.03471474788968E-02 6.64238774136916E-01 5.97454434775266E-03 3.35326315624153E-01 -2.48462409392415E-17 -3.71176579251851E-02 7.95201099302132E-04 -5.66094043583286E-21 7.18778054861439E-03 7.22578367053234E+01 7.45220609207729E+01 -3.72405925622146E+01 -5.00133331971602E-02 1.45954809701289E-18 -2.72786114559925E-02 7.22578367053234E+01 -7.45220609207729E+01 -3.72405925622146E+01 Reduced forces (fred) 2.74059831742057E-02 2.74059831742057E-02 4.93355753566986E-01 3.14967240756225E+00 3.14967240756225E+00 -7.75548869598883E-03 5.22569343742989E+02 1.01319299332882E+03 -1.15929168585945E+03 -3.86074153894616E+00 4.29335817414428E+00 -1.85834411212432E-01 1.01319299332882E+03 5.22569343742989E+02 -1.15929168585945E+03 4.29335817414428E+00 -3.86074153894616E+00 -1.85834411212432E-01 -3.56481768535764E+00 -3.56481768535764E+00 1.15452119937914E+00 -8.45369662363564E-03 -8.45369662363564E-03 -2.23571353467042E-01 -3.10754169516491E+02 -1.22557627751907E+03 1.15834500326446E+03 5.31686319795890E-01 5.31686319795890E-01 8.48483901625722E-01 -1.22557627751907E+03 -3.10754169516491E+02 1.15834500326446E+03 Scale of Primitive Cell (acell) [bohr] 1.22758562591977E+01 1.22758562591977E+01 3.11043655207504E+01 Real space primitive translations (rprimd) [bohr] 1.06308915204652E+01 -6.13792812959884E+00 0.00000000000000E+00 1.06308915204652E+01 6.13792812959884E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.11043655207504E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 4.05922222705183E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.22755861873892E+01 1.22755861873892E+01 3.11043655207504E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.24814283512673E-02 0.00000000000000E+00 5.43363532172104E-03 0.00000000000000E+00 -1.69380018454499E-02 0.00000000000000E+00 5.43363532172104E-03 0.00000000000000E+00 -4.30818239591006E-03 Total energy (etotal) [Ha]= -1.98367012846042E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.70043E+01 Relative = 1.25620E+00 --- Iteration: (132/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -124.01778047959 -1.240E+02 7.542E+08 6.497E+03 7.569E+03 7.569E+03 ETOT 2 -95.858072025499 2.816E+01 2.342E+06 2.771E+03 7.569E+03 2.380E+00 ETOT 3 -89.925664424721 5.932E+00 8.827E+05 4.546E+02 1.169E+02 1.162E+02 ETOT 4 -88.433000659600 1.493E+00 6.248E+02 5.884E+01 1.162E+02 2.989E-01 ETOT 5 -87.966902009117 4.661E-01 1.663E+02 1.929E+01 2.012E-01 2.185E-01 ETOT 6 -87.688792495741 2.781E-01 8.238E+00 5.691E+00 2.124E+01 2.123E+01 ETOT 7 -87.467665861969 2.211E-01 3.660E+00 3.091E+00 4.652E+01 4.641E+01 ETOT 8 -87.343950006820 1.237E-01 3.737E+00 2.159E+00 7.048E+01 6.566E+01 ETOT 9 -87.199098936856 1.449E-01 9.095E-02 1.406E+00 6.575E+01 5.525E+00 ETOT 10 -87.114538892479 8.456E-02 1.871E+00 1.046E+00 5.522E+00 7.773E-02 ETOT 11 -86.963184280044 1.514E-01 2.235E-03 4.977E-01 1.612E+01 1.612E+01 ETOT 12 -86.920638563449 4.255E-02 2.854E-02 3.389E-01 2.866E+02 2.866E+02 ETOT 13 -86.881816740577 3.882E-02 5.065E-03 1.858E-01 2.866E+02 2.310E-02 ETOT 14 -86.856137573914 2.568E-02 1.974E-02 8.220E-02 3.930E+01 3.929E+01 ETOT 15 -86.848028839124 8.109E-03 8.974E-03 4.345E-02 4.363E+01 3.235E+01 ETOT 16 -86.843458780334 4.570E-03 3.229E-03 1.946E-02 3.235E+01 6.103E-03 ETOT 17 -86.840581335011 2.877E-03 6.825E-03 6.980E-03 4.883E-03 2.074E-03 ETOT 18 -86.840262473758 3.189E-04 3.734E-04 2.531E-03 9.939E-04 1.094E-03 ETOT 19 -86.840387560642 -1.251E-04 2.000E-04 1.618E-03 7.915E-04 1.667E-03 ETOT 20 -86.840522005260 -1.344E-04 9.125E-05 6.830E-04 4.349E-04 1.261E-03 ETOT 21 -86.840702366926 -1.804E-04 2.045E-04 3.547E-04 3.702E-04 1.064E-03 At SCF step 21, forces are converged : for the second time, max diff in force= 3.702E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.07058007E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.63612340E-06 sigma(3 1)= 1.56468495E-06 sigma(3 3)= 4.43672468E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90032041 2 1.20000 2.63241952 3 1.90363 0.91442635 4 1.20000 2.59174953 5 1.90363 0.91442635 6 1.20000 2.59174953 7 1.90363 0.91341579 8 1.20000 2.62175704 9 1.41465 4.68052862 10 1.50737 2.82292470 11 1.41465 4.68052862 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810519368792878 Compensation charge over fine fft grid = 1.810479311274477 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04182 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00353 0.04182 38.78143 0.00000 -0.00005 0.00045 0.00000 0.01223 -0.07366 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01199 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01257 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01206 0.00000 0.00000 -0.01199 0.00000 0.00000 19.61868 0.00000 0.00000 -0.00061 0.01223 0.00000 -0.01257 0.00010 0.00000 19.48596 0.01709 0.00353 -0.07366 0.00000 0.00010 -0.01206 0.00000 0.01709 19.57313 Atom # 11 0.64694 -1.86384 0.00266 0.00210 0.00076 -0.01887 -0.01492 -0.00543 -1.86384 5.43940 -0.00719 -0.00569 -0.00208 0.05137 0.04069 0.01487 0.00266 -0.00719 -0.36488 -0.00114 -0.00098 1.26867 0.00605 0.00523 0.00210 -0.00569 -0.00114 -0.36238 0.00026 0.00605 1.25521 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36220 0.00523 -0.00157 1.25456 -0.01887 0.05137 1.26867 0.00605 0.00523 -1.87127 -0.03077 -0.02688 -0.01492 0.04069 0.00605 1.25521 -0.00157 -0.03077 -1.80197 0.00880 -0.00543 0.01487 0.00523 -0.00157 1.25456 -0.02688 0.00880 -1.79997 Augmentation waves occupancies Rhoij: Atom # 1 1.16812 -0.00155 0.00000 0.01674 -0.11276 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27295 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01674 -0.00004 0.00000 0.45489 0.10451 0.00000 -0.00042 -0.00015 -0.11276 0.00007 0.00000 0.10451 0.97768 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00865 0.03329 -0.00887 0.00394 0.00690 -0.01358 -0.00975 -0.00321 0.03329 0.00241 -0.03760 -0.02737 -0.01016 -0.00186 -0.00117 -0.00046 -0.00887 -0.03760 1.88916 0.01724 -0.00373 0.05861 0.00961 0.00842 0.00394 -0.02737 0.01724 1.89991 0.08648 0.00948 0.03557 0.00085 0.00690 -0.01016 -0.00373 0.08648 1.74674 0.00851 0.00086 0.02903 -0.01358 -0.00186 0.05861 0.00948 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00961 0.03557 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47722245108135E+00 3.69921850777283E-16 -1.90202761839321E-01 6.98644700476826E+00 5.20717575243334E-16 4.13296315704455E-01 8.73287087897423E+00 -3.20071760374475E+00 3.94651318034874E-01 1.20910093773517E+01 -2.96682273547291E+00 -3.23497441488215E-01 8.73287087897423E+00 3.20071760374475E+00 3.94651318034874E-01 1.20910093773517E+01 2.96682273547291E+00 -3.23497441488215E-01 1.37768252313468E+01 -1.83716458429248E-16 -3.22132850804347E-01 1.71603925124155E+01 -3.41384632687788E-16 -4.41871888410962E-01 8.34799651816730E+00 -2.17016939032945E+00 3.92268316725104E+00 7.80743849693904E+00 -1.65189430200464E-16 3.04262918352803E+00 8.34799651816730E+00 2.17016939032946E+00 3.92268316725104E+00 Reduced coordinates (xred) 1.69735179762948E-01 1.69735179762948E-01 -6.34650379117557E-03 3.41032492151854E-01 3.41032492151854E-01 1.37904760642385E-02 6.96885708349823E-01 1.55677180186886E-01 1.31683476195611E-02 8.41033379076140E-01 3.39374074891652E-01 -1.07941531394531E-02 1.55677180186886E-01 6.96885708349823E-01 1.31683476195611E-02 3.39374074891652E-01 8.41033379076140E-01 -1.07941531394531E-02 6.72494193311725E-01 6.72494193311725E-01 -1.07486207830098E-02 8.37657742314354E-01 8.37657742314354E-01 -1.47439584362246E-02 5.90971099837277E-01 2.24017707813466E-01 1.30888339116602E-01 3.81107908800600E-01 3.81107908800600E-01 1.01523539730274E-01 2.24017707813466E-01 5.90971099837277E-01 1.30888339116602E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.06368E-03 5.27199E-04 (free atoms) 5.20837755170755E-04 4.50518875807229E-21 -5.51620281674170E-04 -1.96609667540545E-04 1.80736483893191E-20 3.78095107927511E-04 4.82298442514372E-04 3.31329453526297E-04 -3.92482950328118E-04 5.53415384713036E-06 -1.19720534891795E-04 1.06368394909309E-03 4.82298442514372E-04 -3.31329453526297E-04 -3.92482950328118E-04 5.53415384713036E-06 1.19720534891795E-04 1.06368394909309E-03 8.53891504028805E-04 5.49523537746536E-20 -5.36193657335911E-04 -1.00769124457052E-03 -3.26658852659029E-20 -2.28567458868910E-04 -9.68567527020151E-04 2.82454919736740E-04 9.98424341293854E-05 7.91041514228800E-04 1.20887706852523E-20 -6.03800575837235E-04 -9.68567527020151E-04 -2.82454919736740E-04 9.98424341293854E-05 Reduced forces (fred) -5.33498340821241E-03 -5.33498340821241E-03 1.65318897637619E-02 2.01388878553761E-03 2.01388878553761E-03 -1.13313938086261E-02 -2.98073336443244E-03 -6.89971083561329E-03 1.17625930092488E-02 -7.64716324016197E-04 6.51342749770390E-04 -3.18782799945648E-02 -6.89971083561330E-03 -2.98073336443245E-03 1.17625930092488E-02 6.51342749770390E-04 -7.64716324016197E-04 -3.18782799945648E-02 -8.74647999531776E-03 -8.74647999531776E-03 1.60695585887495E-02 1.03218632232645E-02 1.03218632232645E-02 6.85009626936809E-03 1.15915596147497E-02 8.25067200185711E-03 -2.99224696699535E-03 -8.10270244758715E-03 -8.10270244758715E-03 1.80957170913691E-02 8.25067200185711E-03 1.15915596147497E-02 -2.99224696699535E-03 Scale of Primitive Cell (acell) [bohr] 1.18280383149511E+01 1.18280383149511E+01 2.99696916755626E+01 Real space primitive translations (rprimd) [bohr] 1.02430811807477E+01 -5.91401915747555E+00 0.00000000000000E+00 1.02430811807477E+01 5.91401915747555E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696916755626E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63099467815222E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277780952457E+01 1.18277780952457E+01 2.99696916755626E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.07058007385215E-05 0.00000000000000E+00 1.56468494949498E-06 0.00000000000000E+00 -9.63612340348184E-06 0.00000000000000E+00 1.56468494949498E-06 0.00000000000000E+00 4.43672467838179E-05 Total energy (etotal) [Ha]= -8.68407023669265E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.70040E+01 Relative =-1.25620E+00 --- Iteration: (133/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840990999195 -8.684E+01 1.094E-04 5.697E-03 4.417E-03 4.517E-03 ETOT 2 -86.840981604458 9.395E-06 3.897E-05 2.534E-03 3.515E-03 1.605E-03 ETOT 3 -86.840977565237 4.039E-06 4.381E-06 9.714E-05 7.058E-04 2.157E-03 ETOT 4 -86.840977328447 2.368E-07 1.156E-05 9.420E-05 3.213E-04 1.949E-03 ETOT 5 -86.840977121188 2.073E-07 1.264E-06 2.939E-05 9.748E-05 1.857E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.748E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13883058E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.19788611E-05 sigma(3 1)= 1.78317687E-06 sigma(3 3)= -4.92231396E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89972238 2 1.20000 2.63315370 3 1.90363 0.91338675 4 1.20000 2.59011600 5 1.90363 0.91338675 6 1.20000 2.59011600 7 1.90363 0.91345052 8 1.20000 2.62067753 9 1.41465 4.68057425 10 1.50737 2.82294640 11 1.41465 4.68057425 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810672184416751 Compensation charge over fine fft grid = 1.810630602304199 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04072 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04072 38.79144 0.00000 -0.00005 0.00045 0.00000 0.01218 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01359 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01417 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01366 0.00000 0.00000 -0.01359 0.00000 0.00000 19.67271 0.00000 0.00000 -0.00061 0.01218 0.00000 -0.01417 0.00010 0.00000 19.54000 0.01707 0.00354 -0.07382 0.00000 0.00010 -0.01366 0.00000 0.01707 19.62713 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00544 -1.86287 5.43620 -0.00718 -0.00567 -0.00208 0.05136 0.04060 0.01488 0.00266 -0.00718 -0.36435 -0.00114 -0.00098 1.26581 0.00607 0.00525 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00607 1.25238 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00525 -0.00156 1.25171 -0.01887 0.05136 1.26581 0.00607 0.00525 -1.85613 -0.03087 -0.02694 -0.01489 0.04060 0.00607 1.25238 -0.00156 -0.03087 -1.78703 0.00873 -0.00544 0.01488 0.00525 -0.00156 1.25171 -0.02694 0.00873 -1.78492 Augmentation waves occupancies Rhoij: Atom # 1 1.16792 -0.00155 0.00000 0.01676 -0.11288 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27296 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45490 0.10439 0.00000 -0.00042 -0.00015 -0.11288 0.00007 0.00000 0.10439 0.97769 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00903 0.00367 0.00685 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03759 -0.02733 -0.01018 -0.00186 -0.00117 -0.00046 -0.00903 -0.03759 1.88974 0.01714 -0.00378 0.05859 0.00963 0.00843 0.00367 -0.02733 0.01714 1.89995 0.08634 0.00951 0.03560 0.00086 0.00685 -0.01018 -0.00378 0.08634 1.74702 0.00853 0.00088 0.02904 -0.01359 -0.00186 0.05859 0.00951 0.00853 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03560 0.00088 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47746401976630E+00 4.15516827219705E-16 -1.89365016443136E-01 6.98624331198389E+00 7.65184888020696E-16 4.12658650340671E-01 8.73313108594931E+00 -3.19940072574820E+00 3.94326482170952E-01 1.20911537430977E+01 -2.96706635707818E+00 -3.23162768607091E-01 8.73313108594931E+00 3.19940072574820E+00 3.94326482170952E-01 1.20911537430977E+01 2.96706635707818E+00 -3.23162768607091E-01 1.37761796228680E+01 -8.07703122101032E-18 -3.21392470621706E-01 1.71594671825346E+01 -3.67786994378610E-16 -4.42056284745796E-01 8.34829038376496E+00 -2.16918864500555E+00 3.92275068655372E+00 7.80684397579769E+00 4.15983579602006E-16 3.04164714225995E+00 8.34829038376496E+00 2.16918864500556E+00 3.92275068655372E+00 Reduced coordinates (xred) 1.69748124826601E-01 1.69748124826601E-01 -6.31859363267751E-03 3.41024866123947E-01 3.41024866123948E-01 1.37692926047659E-02 6.96791808654848E-01 1.55802275584975E-01 1.31575981997165E-02 8.41066737214991E-01 3.39362830547382E-01 -1.07830593548538E-02 1.55802275584975E-01 6.96791808654848E-01 1.31575981997165E-02 3.39362830547382E-01 8.41066737214991E-01 -1.07830593548538E-02 6.72467247673617E-01 6.72467247673617E-01 -1.07239893439906E-02 8.37618264546298E-01 8.37618264546298E-01 -1.47502114093952E-02 5.90906542046896E-01 2.24116492036017E-01 1.30891481310555E-01 3.81081477241154E-01 3.81081477241154E-01 1.01491461447984E-01 2.24116492036017E-01 5.90906542046896E-01 1.30891481310555E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85677E-03 8.44481E-04 (free atoms) 3.65263332120701E-04 -6.27030779289742E-21 -1.08560373111320E-03 -2.51577702393829E-05 1.52437783095605E-20 1.18850784749723E-03 4.51939167480965E-04 -9.94987046109685E-05 -1.85676980594785E-03 -3.95787196604270E-05 -6.00734271628639E-05 1.46704237640794E-03 4.51939167480965E-04 9.94987046109685E-05 -1.85676980594785E-03 -3.95787196604270E-05 6.00734271628639E-05 1.46704237640794E-03 7.21371391134320E-04 -3.17767296815113E-20 -9.49075504128636E-04 -5.69669733152218E-04 8.46560018211658E-21 2.53328945195584E-04 -9.96997357766071E-04 -9.71820116990596E-05 1.30074509195402E-03 6.77466600027647E-04 -2.10194560544944E-20 -1.22919288227920E-03 -9.96997357766071E-04 9.71820116990596E-05 1.30074509195402E-03 Reduced forces (fred) -3.74139654410674E-03 -3.74139654410674E-03 3.25349880596560E-02 2.57691332126256E-04 2.57691332126256E-04 -3.56189717471576E-02 -5.21765137760640E-03 -4.04078488284476E-03 5.56464405332299E-02 5.01322988151341E-05 7.60678269538099E-04 -4.39665089862010E-02 -4.04078488284476E-03 -5.21765137760640E-03 5.56464405332299E-02 7.60678269538099E-04 5.01322988151339E-05 -4.39665089862010E-02 -7.38901551967322E-03 -7.38901551967321E-03 2.84433069909166E-02 5.83513367882656E-03 5.83513367882656E-03 -7.59213879879726E-03 9.63752311602860E-03 1.07869878644325E-02 -3.89826645050166E-02 -6.93929823553600E-03 -6.93929823553600E-03 3.68382814113577E-02 1.07869878644325E-02 9.63752311602860E-03 -3.89826645050166E-02 Scale of Primitive Cell (acell) [bohr] 1.18279579554637E+01 1.18279579554637E+01 2.99694880619966E+01 Real space primitive translations (rprimd) [bohr] 1.02430115894316E+01 -5.91397897773185E+00 0.00000000000000E+00 1.02430115894316E+01 5.91397897773185E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99694880619966E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63092067191021E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18276977375263E+01 1.18276977375263E+01 2.99694880619966E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.13883057996490E-05 0.00000000000000E+00 1.78317686660484E-06 0.00000000000000E+00 -6.19788610630534E-05 0.00000000000000E+00 1.78317686660484E-06 0.00000000000000E+00 -4.92231395838713E-06 Total energy (etotal) [Ha]= -8.68409771211885E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.74754E-04 Relative =-3.16388E-06 --- Iteration: (134/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840979796816 -8.684E+01 3.625E-07 7.636E-04 1.389E-03 1.397E-03 ETOT 2 -86.840978108936 1.688E-06 1.006E-07 2.242E-04 1.071E-03 1.260E-03 ETOT 3 -86.840977708074 4.009E-07 1.753E-07 5.848E-06 2.342E-04 1.218E-03 ETOT 4 -86.840977675984 3.209E-08 2.504E-08 6.803E-06 1.395E-04 1.358E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.395E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.93729920E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96850692E-05 sigma(3 1)= 1.69618808E-06 sigma(3 3)= -2.99052968E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89964063 2 1.20000 2.63343889 3 1.90363 0.91414027 4 1.20000 2.59033575 5 1.90363 0.91414027 6 1.20000 2.59033575 7 1.90363 0.91371213 8 1.20000 2.62045674 9 1.41465 4.68082486 10 1.50737 2.82269275 11 1.41465 4.68082486 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810543525786772 Compensation charge over fine fft grid = 1.810554910314447 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79075 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07375 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66893 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01406 0.00010 0.00000 19.53621 0.01707 0.00354 -0.07375 0.00000 0.00010 -0.01355 0.00000 0.01707 19.62337 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01490 -0.00543 -1.86289 5.43627 -0.00719 -0.00568 -0.00208 0.05137 0.04061 0.01488 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26584 0.00607 0.00524 0.00209 -0.00568 -0.00114 -0.36186 0.00026 0.00607 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01887 0.05137 1.26584 0.00607 0.00524 -1.85628 -0.03085 -0.02693 -0.01490 0.04061 0.00607 1.25240 -0.00156 -0.03085 -1.78714 0.00874 -0.00543 0.01488 0.00524 -0.00156 1.25174 -0.02693 0.00874 -1.78506 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01670 -0.11284 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27283 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45484 0.10441 0.00000 -0.00042 -0.00015 -0.11284 0.00007 0.00000 0.10441 0.97759 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00902 0.00370 0.00685 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03759 -0.02734 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03759 1.88960 0.01718 -0.00376 0.05860 0.00963 0.00843 0.00370 -0.02734 0.01718 1.89986 0.08635 0.00950 0.03559 0.00086 0.00685 -0.01017 -0.00376 0.08635 1.74688 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47748132430488E+00 -3.02059406381615E-16 -1.89471217291027E-01 6.98649394098519E+00 -8.23908325301003E-16 4.12804964628161E-01 8.73301025182214E+00 -3.19991468722365E+00 3.94393928876428E-01 1.20911179467391E+01 -2.96698641783637E+00 -3.23274169495479E-01 8.73301025182214E+00 3.19991468722365E+00 3.94393928876429E-01 1.20911179467391E+01 2.96698641783637E+00 -3.23274169495479E-01 1.37762614384092E+01 -1.67609231575661E-16 -3.21454797292469E-01 1.71599510729758E+01 1.19840650235357E-15 -4.42349165338049E-01 8.34807580478591E+00 -2.16938841062749E+00 3.92282149170435E+00 7.80698352962703E+00 -8.77806549459748E-16 3.04193104122925E+00 8.34807580478591E+00 2.16938841062749E+00 3.92282149170436E+00 Reduced coordinates (xred) 1.69748605294408E-01 1.69748605294408E-01 -6.32212369957495E-03 3.41036368503612E-01 3.41036368503611E-01 1.37741451577273E-02 6.96827868195475E-01 1.55752589912317E-01 1.31598204749394E-02 8.41056426694381E-01 3.39367113506463E-01 -1.07867533530887E-02 1.55752589912317E-01 6.96827868195475E-01 1.31598204749394E-02 3.39367113506463E-01 8.41056426694381E-01 -1.07867533530887E-02 6.72469798470747E-01 6.72469798470747E-01 -1.07260459998165E-02 8.37640087726475E-01 8.37640087726475E-01 -1.47599523645607E-02 5.90911688984727E-01 2.24088647523283E-01 1.30893563024998E-01 3.81087471684841E-01 3.81087471684841E-01 1.01500716590049E-01 2.24088647523283E-01 5.90911688984727E-01 1.30893563024998E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35771E-03 7.15650E-04 (free atoms) 3.84659987655577E-04 1.66904611706283E-20 -8.68656569372337E-04 -8.27360622400178E-05 -4.08646062999575E-21 8.73298853841624E-04 4.71973554209300E-04 -2.26309220254780E-05 -1.35771203180870E-03 -4.32448158234151E-05 -8.59397820360496E-05 1.24537242395970E-03 4.71973554209300E-04 2.26309220254779E-05 -1.35771203180870E-03 -4.32448158234151E-05 8.59397820360496E-05 1.24537242395970E-03 8.95616709990427E-04 5.03508209285737E-20 -7.57054221318088E-04 -7.98716169221911E-04 4.44723632348345E-20 -1.83005322305724E-05 -9.77210717884754E-04 -6.47060788348906E-05 1.06504182817604E-03 6.98139492813662E-04 -3.77118997328795E-20 -1.13469197157471E-03 -9.77210717884754E-04 6.47060788348906E-05 1.06504182817604E-03 Reduced forces (fred) -3.94008516582399E-03 -3.94008516582399E-03 2.60332485455622E-02 8.47468262808951E-04 8.47468262808951E-04 -2.61723757330714E-02 -4.96828004326104E-03 -4.70060187469077E-03 4.06900218378774E-02 -6.52890547413112E-05 9.51205254984073E-04 -3.73232540774527E-02 -4.70060187469078E-03 -4.96828004326104E-03 4.06900218378774E-02 9.51205254984073E-04 -6.52890547413111E-05 -3.73232540774527E-02 -9.17383202449704E-03 -9.17383202449704E-03 2.26885761311650E-02 8.18127653264741E-03 8.18127653264741E-03 5.48458759045372E-04 9.62693097524442E-03 1.03922733973688E-02 -3.19188268435718E-02 -7.15106626003946E-03 -7.15106626003946E-03 3.40062104635929E-02 1.03922733973688E-02 9.62693097524442E-03 -3.19188268435718E-02 Scale of Primitive Cell (acell) [bohr] 1.18279833348773E+01 1.18279833348773E+01 2.99695523679433E+01 Real space primitive translations (rprimd) [bohr] 1.02430335680038E+01 -5.91399166743866E+00 0.00000000000000E+00 1.02430335680038E+01 5.91399166743866E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99695523679433E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63094404471106E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277231163815E+01 1.18277231163815E+01 2.99695523679433E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.93729919634461E-06 0.00000000000000E+00 1.69618807587385E-06 0.00000000000000E+00 -5.96850692076574E-05 0.00000000000000E+00 1.69618807587385E-06 0.00000000000000E+00 -2.99052967949837E-06 Total energy (etotal) [Ha]= -8.68409776759841E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.54796E-07 Relative =-6.38864E-09 --- Iteration: (135/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841001839571 -8.684E+01 2.516E-07 1.105E-02 4.966E-03 4.613E-03 ETOT 2 -86.840974283664 2.756E-05 3.191E-08 6.390E-04 4.829E-03 1.676E-03 ETOT 3 -86.840972887386 1.396E-06 7.172E-08 8.676E-05 9.425E-04 1.957E-03 ETOT 4 -86.840972692640 1.947E-07 2.528E-08 2.500E-05 2.172E-04 2.035E-03 ETOT 5 -86.840972702308 -9.667E-09 2.412E-09 7.472E-06 1.382E-04 2.053E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.382E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02972989E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.17238504E-05 sigma(3 1)= 1.41922404E-06 sigma(3 3)= -4.68802124E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89924156 2 1.20000 2.63120194 3 1.90363 0.91460910 4 1.20000 2.59115879 5 1.90363 0.91460910 6 1.20000 2.59115879 7 1.90363 0.91278613 8 1.20000 2.62013492 9 1.41465 4.68116952 10 1.50737 2.82344903 11 1.41465 4.68116952 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810590944947547 Compensation charge over fine fft grid = 1.810626515916764 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.04075 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04075 38.79160 0.00000 -0.00005 0.00045 0.00000 0.01218 -0.07376 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01355 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01413 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01362 0.00000 0.00000 -0.01355 0.00000 0.00000 19.67175 0.00000 0.00000 -0.00061 0.01218 0.00000 -0.01413 0.00010 0.00000 19.53903 0.01708 0.00354 -0.07376 0.00000 0.00010 -0.01362 0.00000 0.01708 19.62615 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01889 -0.01488 -0.00541 -1.86287 5.43620 -0.00719 -0.00567 -0.00207 0.05143 0.04056 0.01482 0.00266 -0.00719 -0.36436 -0.00114 -0.00097 1.26584 0.00605 0.00523 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00605 1.25235 -0.00157 0.00076 -0.00207 -0.00097 0.00026 -0.36167 0.00523 -0.00157 1.25170 -0.01889 0.05143 1.26584 0.00605 0.00523 -1.85629 -0.03078 -0.02685 -0.01488 0.04056 0.00605 1.25235 -0.00157 -0.03078 -1.78687 0.00878 -0.00541 0.01482 0.00523 -0.00157 1.25170 -0.02685 0.00878 -1.78485 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01672 -0.11286 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27226 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01672 -0.00004 0.00000 0.45470 0.10443 0.00000 -0.00042 -0.00015 -0.11286 0.00007 0.00000 0.10443 0.97688 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03332 -0.00907 0.00359 0.00678 -0.01361 -0.00974 -0.00321 0.03332 0.00241 -0.03763 -0.02730 -0.01013 -0.00186 -0.00116 -0.00046 -0.00907 -0.03763 1.88971 0.01749 -0.00363 0.05865 0.00961 0.00840 0.00359 -0.02730 0.01749 1.90023 0.08625 0.00948 0.03556 0.00084 0.00678 -0.01013 -0.00363 0.08625 1.74702 0.00850 0.00085 0.02903 -0.01361 -0.00186 0.05865 0.00948 0.00850 0.00224 0.00060 0.00044 -0.00974 -0.00116 0.00961 0.03556 0.00085 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00840 0.00084 0.02903 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47771914305704E+00 2.30664249606667E-16 -1.89853493045518E-01 6.98795135366034E+00 3.51289449285650E-16 4.13191242239358E-01 8.73245745673847E+00 -3.20232617425406E+00 3.94849278265080E-01 1.20910747242856E+01 -2.96656215526035E+00 -3.23637418432171E-01 8.73245745673847E+00 3.20232617425407E+00 3.94849278265080E-01 1.20910747242856E+01 2.96656215526035E+00 -3.23637418432171E-01 1.37769666086324E+01 1.27359484345804E-16 -3.21836834743069E-01 1.71622450859480E+01 -2.95103916802287E-16 -4.44135047979861E-01 8.34664988984704E+00 -2.17008272492429E+00 3.92299412968398E+00 7.80747520313913E+00 4.31930051419967E-16 3.04367688190619E+00 8.34664988984704E+00 2.17008272492429E+00 3.92299412968398E+00 Reduced coordinates (xred) 1.69758411224659E-01 1.69758411224659E-01 -6.33481189332189E-03 3.41103887552522E-01 3.41103887552522E-01 1.37868877394148E-02 6.96997361778280E-01 1.55520074485855E-01 1.31748742880569E-02 8.41009515735858E-01 3.39397268573399E-01 -1.07987592670553E-02 1.55520074485855E-01 6.96997361778280E-01 1.31748742880569E-02 3.39397268573398E-01 8.41009515735858E-01 -1.07987592670553E-02 6.72497078335304E-01 6.72497078335304E-01 -1.07386794719161E-02 8.37743169874759E-01 8.37743169874759E-01 -1.48193848796311E-02 5.90894510399623E-01 2.23957963916856E-01 1.30897933303738E-01 3.81107424619619E-01 3.81107424619619E-01 1.01557891833496E-01 2.23957963916856E-01 5.90894510399623E-01 1.30897933303738E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.05337E-03 9.07158E-04 (free atoms) 5.51374075263574E-04 -1.63649213818732E-20 -8.23960759729847E-04 -2.16274188357764E-04 1.47666389854541E-21 9.40017181668847E-04 8.94380939371732E-04 1.01068773431390E-03 -1.32499357531862E-03 -2.70760173984533E-05 -2.51346166782659E-04 1.32016831028962E-03 8.94380939371732E-04 -1.01068773431390E-03 -1.32499357531862E-03 -2.70760173984533E-05 2.51346166782659E-04 1.32016831028962E-03 8.91582933974190E-04 1.48135687233690E-20 -7.70615172060940E-04 -1.73656924878518E-03 -7.79662812061770E-20 -2.15231882815599E-04 -8.13121726964950E-04 -1.11093011325699E-04 1.46640367139673E-03 4.01520037888522E-04 2.61942970814379E-20 -2.05336617979792E-03 -8.13121726964950E-04 1.11093011325699E-04 1.46640367139673E-03 Reduced forces (fred) -5.64780314181854E-03 -5.64780314181854E-03 2.46939973911553E-02 2.21532729829079E-03 2.21532729829079E-03 -2.81721933449628E-02 -3.18400896002082E-03 -1.51385335967783E-02 3.97098860665931E-02 -1.20913142202008E-03 1.76381842306494E-03 -3.95652734978138E-02 -1.51385335967783E-02 -3.18400896002082E-03 3.97098860665931E-02 1.76381842306494E-03 -1.20913142202008E-03 -3.95652734978138E-02 -9.13261091081242E-03 -9.13261091081242E-03 2.30952370288809E-02 1.77879260184403E-02 1.77879260184403E-02 6.45047168809891E-03 7.67191147753150E-03 8.98593171917041E-03 -4.39479283548942E-02 -4.11282690504783E-03 -4.11282690504783E-03 6.15391188090575E-02 8.98593171917041E-03 7.67191147753150E-03 -4.39479283548942E-02 Scale of Primitive Cell (acell) [bohr] 1.18281089508548E+01 1.18281089508548E+01 2.99698706516701E+01 Real space primitive translations (rprimd) [bohr] 1.02431423514403E+01 -5.91405447542742E+00 0.00000000000000E+00 1.02431423514403E+01 5.91405447542742E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698706516701E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63105973039049E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278487295955E+01 1.18278487295955E+01 2.99698706516701E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.02972988598289E-05 0.00000000000000E+00 1.41922404175856E-06 0.00000000000000E+00 -6.17238503997477E-05 0.00000000000000E+00 1.41922404175856E-06 0.00000000000000E+00 -4.68802123735012E-06 Total energy (etotal) [Ha]= -8.68409727023075E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.97368E-06 Relative = 5.72734E-08 --- Iteration: (136/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840999041567 -8.684E+01 1.037E+05 8.085E-03 5.033E-03 5.513E-03 ETOT 2 -86.840979707793 1.933E-05 2.573E+01 1.304E-03 3.720E-03 2.097E-03 ETOT 3 -86.840977373336 2.334E-06 8.107E+00 1.339E-04 9.291E-04 2.143E-03 ETOT 4 -86.840977113552 2.598E-07 2.676E-01 8.421E-05 3.555E-04 1.787E-03 ETOT 5 -86.840977041627 7.193E-08 4.008E-01 1.623E-05 1.063E-04 1.715E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.063E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.46911807E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.72265174E-05 sigma(3 1)= 1.69039457E-06 sigma(3 3)= -7.09751435E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89959676 2 1.20000 2.63201421 3 1.90363 0.91456729 4 1.20000 2.59123526 5 1.90363 0.91456729 6 1.20000 2.59123526 7 1.90363 0.91364839 8 1.20000 2.62090041 9 1.41465 4.68058533 10 1.50737 2.82179972 11 1.41465 4.68058533 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810659504155644 Compensation charge over fine fft grid = 1.810605030350635 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04083 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04083 38.79052 0.00000 -0.00005 0.00045 0.00000 0.01222 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01344 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01402 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01351 0.00000 0.00000 -0.01344 0.00000 0.00000 19.66764 0.00000 0.00000 -0.00061 0.01222 0.00000 -0.01402 0.00010 0.00000 19.53494 0.01708 0.00354 -0.07380 0.00000 0.00010 -0.01351 0.00000 0.01708 19.62205 Atom # 11 0.64667 -1.86294 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86294 5.43645 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36440 -0.00114 -0.00098 1.26605 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36189 0.00026 0.00606 1.25259 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36172 0.00524 -0.00156 1.25193 -0.01888 0.05138 1.26605 0.00606 0.00524 -1.85737 -0.03083 -0.02690 -0.01489 0.04060 0.00606 1.25259 -0.00156 -0.03083 -1.78815 0.00875 -0.00543 0.01486 0.00524 -0.00156 1.25193 -0.02690 0.00875 -1.78607 Augmentation waves occupancies Rhoij: Atom # 1 1.16797 -0.00155 0.00000 0.01678 -0.11291 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27285 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01678 -0.00004 0.00000 0.45487 0.10446 0.00000 -0.00042 -0.00015 -0.11291 0.00007 0.00000 0.10446 0.97743 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00903 0.00366 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88968 0.01724 -0.00372 0.05861 0.00963 0.00842 0.00366 -0.02733 0.01724 1.89999 0.08634 0.00950 0.03558 0.00085 0.00683 -0.01016 -0.00372 0.08634 1.74701 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47737933917075E+00 -6.40421987738915E-16 -1.89591844640537E-01 6.98661235856931E+00 -1.27360422763187E-15 4.13024241977979E-01 8.73298371014426E+00 -3.20027026068516E+00 3.94556172412642E-01 1.20910576436219E+01 -2.96691682244402E+00 -3.23540081820006E-01 8.73298371014425E+00 3.20027026068516E+00 3.94556172412643E-01 1.20910576436219E+01 2.96691682244402E+00 -3.23540081820006E-01 1.37764213666316E+01 -1.41244871199193E-16 -3.21846996075638E-01 1.71602773435621E+01 3.04888805576110E-16 -4.42352160789977E-01 8.34792951547204E+00 -2.16952744299145E+00 3.92288412740269E+00 7.80728185051490E+00 -8.26256308255944E-16 3.04234229286282E+00 8.34792951547204E+00 2.16952744299145E+00 3.92288412740269E+00 Reduced coordinates (xred) 1.69743098811980E-01 1.69743098811980E-01 -6.32612901034137E-03 3.41041087632516E-01 3.41041087632516E-01 1.37814189429142E-02 6.96854466148261E-01 1.55720747683848E-01 1.31651931191516E-02 8.41044981915017E-01 3.39368997787345E-01 -1.07955925081607E-02 1.55720747683848E-01 6.96854466148260E-01 1.31651931191517E-02 3.39368997787345E-01 8.41044981915016E-01 -1.07955925081607E-02 6.72475512513188E-01 6.72475512513188E-01 -1.07390991560087E-02 8.37653407541059E-01 8.37653407541059E-01 -1.47600063835358E-02 5.90914463760841E-01 2.24069054809284E-01 1.30895245676953E-01 3.81100847893390E-01 3.81100847893390E-01 1.01514123008606E-01 2.24069054809284E-01 5.90914463760841E-01 1.30895245676953E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71534E-03 8.45802E-04 (free atoms) 4.47694057973493E-04 1.64760932929839E-20 -1.09022656680517E-03 -1.01353738641238E-04 -8.63796205334087E-21 1.13110217062114E-03 5.68149557447815E-04 2.88520747598684E-04 -1.71533629531003E-03 2.99180829299585E-06 -1.27158240935142E-04 1.52801369207972E-03 5.68149557447815E-04 -2.88520747598684E-04 -1.71533629531003E-03 2.99180829299585E-06 1.27158240935142E-04 1.52801369207972E-03 7.42725484631344E-04 -3.10107314757387E-20 -1.02000702123780E-03 -9.28088507036673E-04 4.79659098743711E-20 2.73660513389259E-04 -9.36206217583642E-04 -9.53248815320531E-05 1.22777287032442E-03 5.69152406758737E-04 -2.49998952872370E-20 -1.37542963015566E-03 -9.36206217583642E-04 9.53248815320532E-05 1.22777287032442E-03 Reduced forces (fred) -4.58575953415038E-03 -4.58575953415038E-03 3.26737038620018E-02 1.03817297776904E-03 1.03817297776904E-03 -3.38987312232201E-02 -4.11327849125116E-03 -7.52590770515753E-03 5.14080209042631E-02 -7.82660405621680E-04 7.21369829347075E-04 -4.57940288672299E-02 -7.52590770515753E-03 -4.11327849125116E-03 5.14080209042631E-02 7.21369829347075E-04 -7.82660405621680E-04 -4.57940288672299E-02 -7.60778574507305E-03 -7.60778574507305E-03 3.05692489651485E-02 9.50647131423577E-03 9.50647131423577E-03 -8.20150860880822E-03 9.02586924522870E-03 1.01533738639986E-02 -3.67959178359933E-02 -5.82986534932533E-03 -5.82986534932533E-03 4.12211386027981E-02 1.01533738639986E-02 9.02586924522870E-03 -3.67959178359933E-02 Scale of Primitive Cell (acell) [bohr] 1.18280201417374E+01 1.18280201417374E+01 2.99696456285685E+01 Real space primitive translations (rprimd) [bohr] 1.02430654427446E+01 -5.91401007086870E+00 0.00000000000000E+00 1.02430654427446E+01 5.91401007086870E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696456285685E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63097794163030E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277599224318E+01 1.18277599224318E+01 2.99696456285685E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.46911807207081E-06 0.00000000000000E+00 1.69039456547607E-06 0.00000000000000E+00 -5.72265174331105E-05 0.00000000000000E+00 1.69039456547607E-06 0.00000000000000E+00 -7.09751434956559E-07 Total energy (etotal) [Ha]= -8.68409770416268E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.33932E-06 Relative =-4.99686E-08 --- Iteration: (137/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840980379531 -8.684E+01 3.314E-08 1.257E-03 1.897E-03 2.434E-03 ETOT 2 -86.840977360985 3.019E-06 2.794E-09 1.003E-04 1.572E-03 1.643E-03 ETOT 3 -86.840977188712 1.723E-07 1.091E-08 2.249E-05 4.103E-04 1.610E-03 ETOT 4 -86.840977153170 3.554E-08 2.075E-09 5.275E-06 9.453E-05 1.546E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.453E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.71665093E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92912692E-05 sigma(3 1)= 1.77821805E-06 sigma(3 3)= -2.70144982E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89961874 2 1.20000 2.63218674 3 1.90363 0.91346480 4 1.20000 2.59197085 5 1.90363 0.91346480 6 1.20000 2.59197085 7 1.90363 0.91312379 8 1.20000 2.62285260 9 1.41465 4.67973902 10 1.50737 2.82179074 11 1.41465 4.67973902 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810610462425661 Compensation charge over fine fft grid = 1.810574080331910 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79072 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66889 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01406 0.00010 0.00000 19.53618 0.01709 0.00354 -0.07379 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62330 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01887 -0.01490 -0.00543 -1.86290 5.43630 -0.00719 -0.00568 -0.00208 0.05137 0.04061 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26588 0.00607 0.00524 0.00209 -0.00568 -0.00114 -0.36187 0.00026 0.00607 1.25244 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25177 -0.01887 0.05137 1.26588 0.00607 0.00524 -1.85648 -0.03086 -0.02692 -0.01490 0.04061 0.00607 1.25244 -0.00156 -0.03086 -1.78735 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25177 -0.02692 0.00875 -1.78523 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01668 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27300 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45492 0.10454 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10454 0.97752 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00852 0.03329 -0.00902 0.00368 0.00684 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03760 -0.02735 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88963 0.01714 -0.00374 0.05860 0.00963 0.00843 0.00368 -0.02735 0.01714 1.89985 0.08639 0.00950 0.03559 0.00086 0.00684 -0.01017 -0.00374 0.08639 1.74697 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710615817215E+00 -1.56191809074842E-15 -1.89566964255072E-01 6.98602348900947E+00 -2.83301723875181E-15 4.13195100213040E-01 8.73327617522447E+00 -3.19948799219576E+00 3.94561761858890E-01 1.20909565176150E+01 -2.96702830725813E+00 -3.23800364432944E-01 8.73327617522447E+00 3.19948799219575E+00 3.94561761858892E-01 1.20909565176150E+01 2.96702830725812E+00 -3.23800364432944E-01 1.37761651126684E+01 -1.74867726788109E-15 -3.22254067209632E-01 1.71595528983286E+01 3.72102260479707E-15 -4.41337310982531E-01 8.34854517044922E+00 -2.16936486191272E+00 3.92292171510522E+00 7.80745814933657E+00 -1.11990076934810E-16 3.04196786987622E+00 8.34854517044922E+00 2.16936486191272E+00 3.92292171510524E+00 Reduced coordinates (xred) 1.69729846680626E-01 1.69729846680626E-01 -6.32530190959053E-03 3.41012509183829E-01 3.41012509183829E-01 1.37871267110354E-02 6.96802945398186E-01 1.55801236821910E-01 1.31653860446871E-02 8.41049881339787E-01 3.39354801521962E-01 -1.08042826529518E-02 1.55801236821910E-01 6.96802945398185E-01 1.31653860446872E-02 3.39354801521962E-01 8.41049881339787E-01 -1.08042826529518E-02 6.72463331878645E-01 6.72463331878644E-01 -1.07526871820962E-02 8.37618453407369E-01 8.37618453407370E-01 -1.47261509773143E-02 5.90931058875496E-01 2.24112961829075E-01 1.30896563719515E-01 3.81109639559843E-01 3.81109639559843E-01 1.01501679112985E-01 2.24112961829075E-01 5.90931058875496E-01 1.30896563719516E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54571E-03 7.41310E-04 (free atoms) 4.24835886021156E-04 4.35262784238201E-21 -9.35773613253575E-04 -3.16474013916831E-05 1.41809439387330E-20 9.55632972826685E-04 3.91201284322682E-04 -7.57649324092135E-05 -1.54570590700728E-03 -1.96495579674868E-06 -6.42031960928875E-05 1.32680290370716E-03 3.91201284322682E-04 7.57649324092135E-05 -1.54570590700728E-03 -1.96495579674868E-06 6.42031960928876E-05 1.32680290370716E-03 7.74809424308811E-04 2.14506012320787E-20 -8.13992368505369E-04 -6.22353070900888E-04 -2.73234891635885E-20 1.27379346844275E-04 -9.62352256166580E-04 -4.93921833063292E-05 1.10398725194552E-03 6.00587017243899E-04 -3.16356865200516E-20 -1.10341483520280E-03 -9.62352256166580E-04 4.93921833063292E-05 1.10398725194552E-03 Reduced forces (fred) -4.35161966026008E-03 -4.35161966026008E-03 2.80447898977780E-02 3.24166245422433E-04 3.24166245422433E-04 -2.86399675762721E-02 -4.45517275669647E-03 -3.55902404725621E-03 4.63242356824471E-02 -3.59571002061592E-04 3.99825324062289E-04 -3.97637934466378E-02 -3.55902404725621E-03 -4.45517275669647E-03 4.63242356824471E-02 3.99825324062289E-04 -3.59571002061592E-04 -3.97637934466378E-02 -7.93641976753611E-03 -7.93641976753611E-03 2.43950509287782E-02 6.37480012416060E-03 6.37480012416060E-03 -3.81751202317334E-03 9.56532660351093E-03 1.01495380575295E-02 -3.30860905801663E-02 -6.15184912087526E-03 -6.15184912087526E-03 3.30689354616033E-02 1.01495380575295E-02 9.56532660351093E-03 -3.30860905801663E-02 Scale of Primitive Cell (acell) [bohr] 1.18280143721382E+01 1.18280143721382E+01 2.99696310096516E+01 Real space primitive translations (rprimd) [bohr] 1.02430604462717E+01 -5.91400718606909E+00 0.00000000000000E+00 1.02430604462717E+01 5.91400718606909E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696310096516E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63097262816017E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277541529596E+01 1.18277541529596E+01 2.99696310096516E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.71665093033914E-06 0.00000000000000E+00 1.77821805424939E-06 0.00000000000000E+00 -5.92912691668274E-05 0.00000000000000E+00 1.77821805424939E-06 0.00000000000000E+00 -2.70144982471278E-06 Total energy (etotal) [Ha]= -8.68409771531696E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.11543E-07 Relative =-1.28445E-09 --- Iteration: (138/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977853079 -8.684E+01 5.120E-09 2.999E-04 7.218E-04 1.300E-03 ETOT 2 -86.840977185505 6.676E-07 6.186E-10 5.200E-05 6.957E-04 1.430E-03 ETOT 3 -86.840977094400 9.110E-08 7.252E-09 2.723E-06 1.572E-04 1.449E-03 ETOT 4 -86.840977090579 3.821E-09 9.350E-10 1.965E-06 4.412E-05 1.494E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.412E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.07235114E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.97773395E-05 sigma(3 1)= 1.72159256E-06 sigma(3 3)= -3.11214115E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89952908 2 1.20000 2.63222445 3 1.90363 0.91413111 4 1.20000 2.59206896 5 1.90363 0.91413111 6 1.20000 2.59206896 7 1.90363 0.91281745 8 1.20000 2.62156955 9 1.41465 4.68088292 10 1.50737 2.82356295 11 1.41465 4.68088292 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810585544890842 Compensation charge over fine fft grid = 1.810576861934301 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66941 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01407 0.00010 0.00000 19.53669 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01356 0.00000 0.01709 19.62381 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00607 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01887 0.05138 1.26585 0.00607 0.00524 -1.85636 -0.03085 -0.02691 -0.01489 0.04060 0.00607 1.25241 -0.00156 -0.03085 -1.78720 0.00876 -0.00543 0.01487 0.00524 -0.00156 1.25174 -0.02691 0.00876 -1.78510 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27287 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45486 0.10453 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10453 0.97737 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00902 0.00368 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88963 0.01718 -0.00373 0.05860 0.00963 0.00842 0.00368 -0.02734 0.01718 1.89989 0.08638 0.00950 0.03559 0.00085 0.00683 -0.01016 -0.00373 0.08638 1.74697 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47712944414688E+00 -1.87392834725619E-15 -1.89610964575213E-01 6.98623788237947E+00 -1.47851584836576E-15 4.13251577856511E-01 8.73319815996156E+00 -3.19983780810123E+00 3.94625636533762E-01 1.20909557509032E+01 -2.96696631077516E+00 -3.23861431169728E-01 8.73319815996155E+00 3.19983780810123E+00 3.94625636533765E-01 1.20909557509032E+01 2.96696631077516E+00 -3.23861431169728E-01 1.37762648926517E+01 -6.87274998411812E-16 -3.22307345382315E-01 1.71598834536689E+01 3.07590022759395E-15 -4.41561891368564E-01 8.34834538042420E+00 -2.16946781749019E+00 3.92294439956697E+00 7.80752098167765E+00 -4.99291219271440E-16 3.04219920730451E+00 8.34834538042420E+00 2.16946781749019E+00 3.92294439956698E+00 Reduced coordinates (xred) 1.69730709225639E-01 1.69730709225639E-01 -6.32675985503560E-03 3.41022423709689E-01 3.41022423709689E-01 1.37889889367425E-02 6.96827586978285E-01 1.55767601845353E-01 1.31674960917111E-02 8.41043244080816E-01 3.39359457504615E-01 -1.08063028206696E-02 1.55767601845353E-01 6.96827586978284E-01 1.31674960917112E-02 3.39359457504616E-01 8.41043244080817E-01 -1.08063028206696E-02 6.72467116415832E-01 6.72467116415832E-01 -1.07544475516818E-02 8.37633236152107E-01 8.37633236152107E-01 -1.47336207802269E-02 5.90929056414248E-01 2.24094143061515E-01 1.30897109227414E-01 3.81112091108630E-01 3.81112091108629E-01 1.01509234230811E-01 2.24094143061515E-01 5.90929056414249E-01 1.30897109227415E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49359E-03 7.45589E-04 (free atoms) 4.50474773296882E-04 -2.01095398888554E-20 -9.29663339047852E-04 -4.16524045060984E-05 3.04718467019245E-21 9.51588648496351E-04 4.02821828979183E-04 -2.17927179774163E-05 -1.49359120445105E-03 -1.61914706930625E-05 -7.55229579117114E-05 1.31884383852788E-03 4.02821828979183E-04 2.17927179774163E-05 -1.49359120445105E-03 -1.61914706930625E-05 7.55229579117114E-05 1.31884383852788E-03 8.65658769676782E-04 1.06218376556825E-20 -7.88911904961563E-04 -7.62839074292394E-04 1.45002494106686E-20 4.70701812839005E-05 -9.30198119010883E-04 -3.74671686328768E-05 1.14079084602387E-03 5.75493457274354E-04 5.25954232397480E-20 -1.21217054597223E-03 -9.30198119010883E-04 3.74671686328767E-05 1.14079084602387E-03 Reduced forces (fred) -4.61424778468837E-03 -4.61424778468837E-03 2.78617122328068E-02 4.26648786151992E-04 4.26648786151992E-04 -2.85188067279979E-02 -4.25501750614325E-03 -3.99725250839243E-03 4.47624495707090E-02 -2.80793556278472E-04 6.12494518041639E-04 -3.95253270358151E-02 -3.99725250839243E-03 -4.25501750614325E-03 4.47624495707090E-02 6.12494518041639E-04 -2.80793556278472E-04 -3.95253270358151E-02 -8.86700942439832E-03 -8.86700942439832E-03 2.36434368763928E-02 7.81381936854346E-03 7.81381936854346E-03 -1.41067824296617E-03 9.30650948607311E-03 9.74967241088090E-03 -3.41891359320356E-02 -5.89482378979026E-03 -5.89482378979026E-03 3.63283626560478E-02 9.74967241088090E-03 9.30650948607312E-03 -3.41891359320356E-02 Scale of Primitive Cell (acell) [bohr] 1.18280334751241E+01 1.18280334751241E+01 2.99696794124875E+01 Real space primitive translations (rprimd) [bohr] 1.02430769894575E+01 -5.91401673756205E+00 0.00000000000000E+00 1.02430769894575E+01 5.91401673756205E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696794124875E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63099022093495E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277732555252E+01 1.18277732555252E+01 2.99696794124875E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.07235113653356E-06 0.00000000000000E+00 1.72159256116279E-06 0.00000000000000E+00 -5.97773394797754E-05 0.00000000000000E+00 1.72159256116279E-06 0.00000000000000E+00 -3.11214115019085E-06 Total energy (etotal) [Ha]= -8.68409770905785E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.25911E-08 Relative = 7.20755E-10 --- Iteration: (139/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978649692 -8.684E+01 1.803E-08 8.006E-04 1.417E-03 1.538E-03 ETOT 2 -86.840976594309 2.055E-06 2.845E-09 4.210E-05 1.270E-03 1.352E-03 ETOT 3 -86.840976499142 9.517E-08 3.699E-09 6.040E-06 2.300E-04 1.429E-03 ETOT 4 -86.840976486821 1.232E-08 2.090E-09 1.537E-06 5.591E-05 1.457E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.591E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.30735282E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.02083719E-05 sigma(3 1)= 1.63813499E-06 sigma(3 3)= -3.45454292E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89954312 2 1.20000 2.63208464 3 1.90363 0.91447053 4 1.20000 2.59198239 5 1.90363 0.91447053 6 1.20000 2.59198239 7 1.90363 0.91281078 8 1.20000 2.62065574 9 1.41465 4.68062778 10 1.50737 2.82351232 11 1.41465 4.68062778 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810613622936836 Compensation charge over fine fft grid = 1.810573199933911 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04078 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04078 38.79107 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01350 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01408 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01357 0.00000 0.00000 -0.01350 0.00000 0.00000 19.66988 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01408 0.00010 0.00000 19.53715 0.01710 0.00354 -0.07380 0.00000 0.00010 -0.01357 0.00000 0.01710 19.62426 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43624 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01485 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25239 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25173 -0.01888 0.05139 1.26585 0.00606 0.00524 -1.85631 -0.03083 -0.02690 -0.01489 0.04059 0.00606 1.25239 -0.00157 -0.03083 -1.78708 0.00876 -0.00543 0.01485 0.00524 -0.00157 1.25173 -0.02690 0.00876 -1.78500 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01668 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45482 0.10453 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10453 0.97711 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00903 0.00365 0.00681 -0.01360 -0.00975 -0.00321 0.03331 0.00241 -0.03761 -0.02733 -0.01015 -0.00186 -0.00117 -0.00046 -0.00903 -0.03761 1.88965 0.01727 -0.00371 0.05862 0.00962 0.00842 0.00365 -0.02733 0.01727 1.89998 0.08636 0.00949 0.03558 0.00085 0.00681 -0.01015 -0.00371 0.08636 1.74698 0.00851 0.00086 0.02903 -0.01360 -0.00186 0.05862 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00086 0.00060 0.00106 0.00011 -0.00321 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718621598054E+00 -2.55031746626084E-15 -1.89708415888830E-01 6.98671650454651E+00 1.64228749019194E-15 4.13400922026985E-01 8.73304295175308E+00 -3.20050376700173E+00 3.94738478077912E-01 1.20909591828122E+01 -2.96683595031763E+00 -3.24053626073489E-01 8.73304295175307E+00 3.20050376700172E+00 3.94738478077916E-01 1.20909591828123E+01 2.96683595031763E+00 -3.24053626073489E-01 1.37765020315643E+01 2.63301104527557E-15 -3.22433041165310E-01 1.71604783804259E+01 2.23632245179632E-15 -4.41992125511893E-01 8.34795997271113E+00 -2.16964100548420E+00 3.92303839370441E+00 7.80756708014273E+00 -2.46732759944902E-15 3.04270704351825E+00 8.34795997271113E+00 2.16964100548420E+00 3.92303839370443E+00 Reduced coordinates (xred) 1.69732945163181E-01 1.69732945163181E-01 -6.32999155548176E-03 3.41044711349311E-01 3.41044711349311E-01 1.37939286098549E-02 6.96874116409906E-01 1.55703231116256E-01 1.31712197434675E-02 8.41029737910343E-01 3.39369576060720E-01 -1.08126816986889E-02 1.55703231116257E-01 6.96874116409904E-01 1.31712197434676E-02 3.39369576060721E-01 8.41029737910343E-01 -1.08126816986890E-02 6.72476571176261E-01 6.72476571176262E-01 -1.07586077202856E-02 8.37659634831328E-01 8.37659634831329E-01 -1.47479299163999E-02 5.90923021882513E-01 2.24059981190877E-01 1.30899832712386E-01 3.81113139406032E-01 3.81113139406032E-01 1.01525859045505E-01 2.24059981190877E-01 5.90923021882513E-01 1.30899832712387E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45695E-03 7.75165E-04 (free atoms) 4.96584405015710E-04 -1.20078090492058E-20 -9.11574163219149E-04 -1.11735556319783E-04 3.74950442987003E-21 9.53854387302862E-04 5.26986426402434E-04 2.49295509370858E-04 -1.45695058646344E-03 -1.69762174676572E-05 -1.29196666360082E-04 1.33107242921479E-03 5.26986426402434E-04 -2.49295509370858E-04 -1.45695058646344E-03 -1.69762174676572E-05 1.29196666360082E-04 1.33107242921479E-03 8.60997688066909E-04 3.52452875273293E-20 -7.84009515910071E-04 -1.00995588756865E-03 -6.84548809518381E-22 -1.17222417325411E-05 -8.91593486342560E-04 -4.80667223106096E-05 1.22399148845678E-03 5.27275905621385E-04 -1.56395460910029E-20 -1.44277512885737E-03 -8.91593486342560E-04 4.80667223106095E-05 1.22399148845678E-03 Reduced forces (fred) -5.08656833395384E-03 -5.08656833395384E-03 2.73196715909883E-02 1.14451951533787E-03 1.14451951533787E-03 -2.85868003484350E-02 -3.92363709707499E-03 -6.87232202643924E-03 4.36644797017025E-02 -5.90184406056321E-04 9.37962907874426E-04 -3.98919397863899E-02 -6.87232202643924E-03 -3.92363709707499E-03 4.36644797017025E-02 9.37962907874426E-04 -5.90184406056321E-04 -3.98919397863899E-02 -8.81929342019924E-03 -8.81929342019924E-03 2.34965879498316E-02 1.03450885378377E-02 1.03450885378377E-02 3.51312934662685E-04 8.84842122908692E-03 9.41695782262172E-03 -3.66827481997922E-02 -5.40094472903499E-03 -5.40094472903499E-03 4.32396444419115E-02 9.41695782262172E-03 8.84842122908692E-03 -3.66827481997922E-02 Scale of Primitive Cell (acell) [bohr] 1.18280707775514E+01 1.18280707775514E+01 2.99697739287730E+01 Real space primitive translations (rprimd) [bohr] 1.02431092933596E+01 -5.91403538877572E+00 0.00000000000000E+00 1.02431092933596E+01 5.91403538877572E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697739287730E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102457453473E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278105571319E+01 1.18278105571319E+01 2.99697739287730E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.30735281597317E-06 0.00000000000000E+00 1.63813498949012E-06 0.00000000000000E+00 -6.02083718692501E-05 0.00000000000000E+00 1.63813498949012E-06 0.00000000000000E+00 -3.45454292389076E-06 Total energy (etotal) [Ha]= -8.68409764868209E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.03758E-07 Relative = 6.95245E-09 --- Iteration: (140/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977612582 -8.684E+01 8.528E-09 3.627E-04 1.043E-03 2.181E-03 ETOT 2 -86.840976804229 8.084E-07 6.468E-10 8.288E-05 6.972E-04 1.636E-03 ETOT 3 -86.840976658043 1.462E-07 6.801E-09 3.967E-06 1.902E-04 1.654E-03 ETOT 4 -86.840976653192 4.851E-09 1.389E-09 4.788E-06 7.770E-05 1.578E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.770E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.25889376E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.90210103E-05 sigma(3 1)= 1.69814918E-06 sigma(3 3)= -2.40232790E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89959992 2 1.20000 2.63203570 3 1.90363 0.91421816 4 1.20000 2.59192143 5 1.90363 0.91421816 6 1.20000 2.59192143 7 1.90363 0.91289374 8 1.20000 2.62189993 9 1.41465 4.68098248 10 1.50737 2.82355419 11 1.41465 4.68098248 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810625875623926 Compensation charge over fine fft grid = 1.810579244004913 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79080 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66879 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01405 0.00010 0.00000 19.53607 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62317 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43632 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26592 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25247 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25180 -0.01888 0.05138 1.26592 0.00606 0.00524 -1.85668 -0.03084 -0.02690 -0.01489 0.04060 0.00606 1.25247 -0.00157 -0.03084 -1.78748 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25180 -0.02690 0.00876 -1.78539 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01670 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27287 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45488 0.10455 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10455 0.97726 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00903 0.00366 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88965 0.01722 -0.00372 0.05861 0.00963 0.00842 0.00366 -0.02733 0.01722 1.89994 0.08637 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08637 1.74700 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47711683058668E+00 -2.22364257348925E-15 -1.89660101431211E-01 6.98643253057231E+00 -1.71272168826892E-16 4.13374292672974E-01 8.73315399903798E+00 -3.20011828615338E+00 3.94693646534222E-01 1.20909450704304E+01 -2.96690560895542E+00 -3.24033364202546E-01 8.73315399903797E+00 3.20011828615337E+00 3.94693646534226E-01 1.20909450704304E+01 2.96690560895542E+00 -3.24033364202546E-01 1.37763730034202E+01 -1.10692535476637E-16 -3.22448461641669E-01 1.71601270698501E+01 6.37698011923688E-15 -4.41637035383491E-01 8.34821174648676E+00 -2.16954438871065E+00 3.92300900793606E+00 7.80756770852488E+00 -1.46546362698792E-15 3.04244036967585E+00 8.34821174648676E+00 2.16954438871065E+00 3.92300900793608E+00 Reduced coordinates (xred) 1.69729772307610E-01 1.69729772307610E-01 -6.32838743109796E-03 3.41031279773375E-01 3.41031279773375E-01 1.37930574662245E-02 6.96847825566418E-01 1.55741438472726E-01 1.31697404620830E-02 8.41035999074546E-01 3.39363425952375E-01 -1.08120192586712E-02 1.55741438472727E-01 6.96847825566416E-01 1.31697404620832E-02 3.39363425952376E-01 8.41035999074546E-01 -1.08120192586712E-02 6.72471121052522E-01 6.72471121052522E-01 -1.07591358247276E-02 8.37643542694501E-01 8.37643542694502E-01 -1.47361002273951E-02 5.90927888680042E-01 2.24080722156791E-01 1.30899017297589E-01 3.81113650765822E-01 3.81113650765822E-01 1.01517088992515E-01 2.24080722156791E-01 5.90927888680043E-01 1.30899017297590E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57812E-03 7.86590E-04 (free atoms) 4.82653623781755E-04 -2.70637873335941E-20 -9.83871641094335E-04 -8.54994104679506E-05 -3.42510067837602E-21 1.00776415623026E-03 4.86357266998260E-04 1.77656638414941E-04 -1.57811985060794E-03 -1.08192824874935E-06 -1.11227992747393E-04 1.40505035064962E-03 4.86357266998260E-04 -1.77656638414941E-04 -1.57811985060794E-03 -1.08192824874935E-06 1.11227992747393E-04 1.40505035064962E-03 7.86416727861939E-04 5.28198775772058E-20 -8.64996113638906E-04 -8.62335373522101E-04 -1.60152264484587E-20 1.15376210235040E-04 -9.16724204049963E-04 -5.10477604989938E-05 1.19572628740554E-03 5.41662162947263E-04 -9.59580701405962E-21 -1.31958618662651E-03 -9.16724204049963E-04 5.10477604989938E-05 1.19572628740554E-03 Reduced forces (fred) -4.94386758368363E-03 -4.94386758368363E-03 2.94863734682674E-02 8.75778701348146E-04 8.75778701348146E-04 -3.02024258423459E-02 -3.93113803662181E-03 -6.03247067954902E-03 4.72958355024385E-02 -6.46723160338922E-04 6.68887750982427E-04 -4.21089882567336E-02 -6.03247067954902E-03 -3.93113803662181E-03 4.72958355024385E-02 6.68887750982427E-04 -6.46723160338922E-04 -4.21089882567336E-02 -8.05534233365920E-03 -8.05534233365920E-03 2.59237052782489E-02 8.83298433774401E-03 8.83298433774401E-03 -3.45779457629221E-03 9.08819648917884E-03 9.69199225184731E-03 -3.58356013158876E-02 -5.54829773724816E-03 -5.54829773724816E-03 3.95476498124873E-02 9.69199225184731E-03 9.08819648917884E-03 -3.58356013158876E-02 Scale of Primitive Cell (acell) [bohr] 1.18280558591865E+01 1.18280558591865E+01 2.99697361288617E+01 Real space primitive translations (rprimd) [bohr] 1.02430963740555E+01 -5.91402792959323E+00 0.00000000000000E+00 1.02430963740555E+01 5.91402792959323E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697361288617E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101083546877E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277956390951E+01 1.18277956390951E+01 2.99697361288617E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.25889376042194E-06 0.00000000000000E+00 1.69814917841362E-06 0.00000000000000E+00 -5.90210102632690E-05 0.00000000000000E+00 1.69814917841362E-06 0.00000000000000E+00 -2.40232789696402E-06 Total energy (etotal) [Ha]= -8.68409766531918E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.66371E-07 Relative =-1.91581E-09 --- Iteration: (141/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978239083 -8.684E+01 1.464E-08 5.138E-04 1.245E-03 2.154E-03 ETOT 2 -86.840977025636 1.213E-06 8.804E-10 5.827E-05 9.213E-04 1.647E-03 ETOT 3 -86.840976932428 9.321E-08 4.518E-09 1.060E-05 2.508E-04 1.636E-03 ETOT 4 -86.840976913500 1.893E-08 1.091E-09 3.091E-06 7.047E-05 1.570E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.047E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.50811182E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91193483E-05 sigma(3 1)= 1.76623977E-06 sigma(3 3)= -2.55477469E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89957358 2 1.20000 2.63214408 3 1.90363 0.91346208 4 1.20000 2.59199531 5 1.90363 0.91346208 6 1.20000 2.59199531 7 1.90363 0.91219651 8 1.20000 2.62418145 9 1.41465 4.68016626 10 1.50737 2.82354366 11 1.41465 4.68016626 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810606874034773 Compensation charge over fine fft grid = 1.810579579879163 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79073 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66869 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53597 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62308 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01887 -0.01490 -0.00543 -1.86290 5.43631 -0.00719 -0.00568 -0.00208 0.05137 0.04061 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26589 0.00607 0.00524 0.00209 -0.00568 -0.00114 -0.36187 0.00026 0.00607 1.25245 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25178 -0.01887 0.05137 1.26589 0.00607 0.00524 -1.85653 -0.03085 -0.02692 -0.01490 0.04061 0.00607 1.25245 -0.00156 -0.03085 -1.78739 0.00876 -0.00543 0.01487 0.00524 -0.00156 1.25178 -0.02692 0.00876 -1.78528 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01668 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27295 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45490 0.10458 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10458 0.97735 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03329 -0.00901 0.00368 0.00683 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03760 -0.02734 -0.01017 -0.00186 -0.00117 -0.00046 -0.00901 -0.03760 1.88962 0.01715 -0.00374 0.05860 0.00963 0.00843 0.00368 -0.02734 0.01715 1.89986 0.08640 0.00950 0.03559 0.00086 0.00683 -0.01017 -0.00374 0.08640 1.74699 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47699117999230E+00 3.51877914880399E-16 -1.89616515962055E-01 6.98606006771241E+00 2.33081855235691E-16 4.13401139497206E-01 8.73333404924842E+00 -3.19959686240603E+00 3.94668550147282E-01 1.20908891919922E+01 -2.96698836361798E+00 -3.24100891855085E-01 8.73333404924842E+00 3.19959686240603E+00 3.94668550147282E-01 1.20908891919922E+01 2.96698836361798E+00 -3.24100891855085E-01 1.37761447314333E+01 -5.43075480871004E-17 -3.22587616284149E-01 1.71596795937372E+01 -1.80235975977745E-16 -4.41068240669306E-01 8.34860467978532E+00 -2.16942831324704E+00 3.92300756965881E+00 7.80762441311910E+00 2.31809188984128E-16 3.04212033226614E+00 8.34860467978532E+00 2.16942831324704E+00 3.92300756965881E+00 Reduced coordinates (xred) 1.69723769774275E-01 1.69723769774275E-01 -6.32693799450178E-03 3.41013361605452E-01 3.41013361605452E-01 1.37939639022722E-02 6.96813068182428E-01 1.55794431120898E-01 1.31689132272711E-02 8.41040916562588E-01 3.39353963583473E-01 -1.08142807936636E-02 1.55794431120898E-01 6.96813068182428E-01 1.31689132272711E-02 3.39353963583473E-01 8.41040916562588E-01 -1.08142807936636E-02 6.72460496946115E-01 6.72460496946115E-01 -1.07637872981085E-02 8.37622345873833E-01 8.37622345873833E-01 -1.47171326078849E-02 5.90937711250760E-01 2.24109888962859E-01 1.30899070259046E-01 3.81116712634046E-01 3.81116712634046E-01 1.01506488590439E-01 2.24109888962859E-01 5.90937711250760E-01 1.30899070259046E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56995E-03 7.53655E-04 (free atoms) 4.60545815562473E-04 -9.39842183463370E-21 -9.63420353162760E-04 -4.11843644465320E-05 6.97843374487607E-21 9.66837809115871E-04 3.73448880489777E-04 -3.86725890376575E-05 -1.56994893658327E-03 8.25362912316920E-06 -7.66009199191032E-05 1.35934640187183E-03 3.73448880489777E-04 3.86725890376575E-05 -1.56994893658327E-03 8.25362912316920E-06 7.66009199191032E-05 1.35934640187183E-03 8.13011443143152E-04 -4.58152156637992E-20 -8.25171622699021E-04 -6.82629770759206E-04 1.50272018430298E-20 1.26112828309447E-04 -9.43190746365238E-04 -3.41995440464604E-05 1.12488506118076E-03 5.73233350004697E-04 3.48577610203981E-20 -1.13292371450217E-03 -9.43190746365238E-04 3.41995440464604E-05 1.12488506118076E-03 Reduced forces (fred) -4.71741153529276E-03 -4.71741153529276E-03 2.88734314975755E-02 4.21855088785226E-04 4.21855088785225E-04 -2.89758516717333E-02 -4.05398051879069E-03 -3.59655932820817E-03 4.70509190783834E-02 -5.37562283797437E-04 3.68476977111440E-04 -4.07392215527454E-02 -3.59655932820817E-03 -4.05398051879069E-03 4.70509190783834E-02 3.68476977111440E-04 -5.37562283797437E-04 -4.07392215527454E-02 -8.32774814276488E-03 -8.32774814276488E-03 2.47301567208206E-02 6.99223713710391E-03 6.99223713710391E-03 -3.77956527200661E-03 9.45892936051173E-03 9.86344316588116E-03 -3.37124824590059E-02 -5.87167992053953E-03 -5.87167992053953E-03 3.39533985920795E-02 9.86344316588116E-03 9.45892936051173E-03 -3.37124824590059E-02 Scale of Primitive Cell (acell) [bohr] 1.18280467371114E+01 1.18280467371114E+01 2.99697130154957E+01 Real space primitive translations (rprimd) [bohr] 1.02430884743384E+01 -5.91402336855568E+00 0.00000000000000E+00 1.02430884743384E+01 5.91402336855568E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697130154957E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100243451216E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277865172207E+01 1.18277865172207E+01 2.99697130154957E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.50811181759858E-06 0.00000000000000E+00 1.76623977294414E-06 0.00000000000000E+00 -5.91193482586644E-05 0.00000000000000E+00 1.76623977294414E-06 0.00000000000000E+00 -2.55477469022467E-06 Total energy (etotal) [Ha]= -8.68409769135000E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.60308E-07 Relative =-2.99753E-09 --- Iteration: (142/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977476469 -8.684E+01 6.296E-09 3.154E-04 9.107E-04 1.274E-03 ETOT 2 -86.840976714167 7.623E-07 7.368E-10 4.484E-05 7.064E-04 1.373E-03 ETOT 3 -86.840976630487 8.368E-08 6.433E-09 3.216E-06 1.771E-04 1.421E-03 ETOT 4 -86.840976621529 8.959E-09 1.401E-09 1.856E-06 4.960E-05 1.471E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.960E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.99214038E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.97341222E-05 sigma(3 1)= 1.70631912E-06 sigma(3 3)= -3.07523965E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89949966 2 1.20000 2.63218616 3 1.90363 0.91415288 4 1.20000 2.59140372 5 1.90363 0.91415288 6 1.20000 2.59140372 7 1.90363 0.91259366 8 1.20000 2.62160102 9 1.41465 4.68093229 10 1.50737 2.82352609 11 1.41465 4.68093229 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810588610421123 Compensation charge over fine fft grid = 1.810575213891163 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66922 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53650 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62360 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25174 -0.01887 0.05138 1.26585 0.00606 0.00524 -1.85635 -0.03085 -0.02691 -0.01489 0.04060 0.00606 1.25241 -0.00157 -0.03085 -1.78718 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25174 -0.02691 0.00876 -1.78508 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01667 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27283 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45485 0.10456 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10456 0.97723 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00902 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88962 0.01719 -0.00373 0.05861 0.00963 0.00842 0.00367 -0.02733 0.01719 1.89990 0.08638 0.00950 0.03559 0.00085 0.00683 -0.01016 -0.00373 0.08638 1.74698 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47705490360028E+00 -2.16808554477568E-15 -1.89654096505761E-01 6.98631910824466E+00 -7.45234812699706E-17 4.13424121061642E-01 8.73322766888929E+00 -3.19995598721621E+00 3.94703588142934E-01 1.20909134097889E+01 -2.96692684911039E+00 -3.24123567796419E-01 8.73322766888928E+00 3.19995598721620E+00 3.94703588142938E-01 1.20909134097889E+01 2.96692684911039E+00 -3.24123567796419E-01 1.37762870233426E+01 1.46158376755231E-15 -3.22561035302725E-01 1.71599928390695E+01 9.55600125271246E-15 -4.41387521886988E-01 8.34836210484338E+00 -2.16951222385123E+00 3.92303296014340E+00 7.80760969324849E+00 -7.99127198368700E-16 3.04236325503891E+00 8.34836210484338E+00 2.16951222385123E+00 3.92303296014342E+00 Reduced coordinates (xred) 1.69726700270365E-01 1.69726700270365E-01 -6.32818523140641E-03 3.41025644447080E-01 3.41025644447080E-01 1.37947160932007E-02 6.96837498231539E-01 1.55758710942863E-01 1.31700683680901E-02 8.41036005693435E-01 3.39359986428114E-01 -1.08150259481358E-02 1.55758710942864E-01 6.96837498231537E-01 1.31700683680903E-02 3.39359986428114E-01 8.41036005693435E-01 -1.08150259481358E-02 6.72466729250758E-01 6.72466729250758E-01 -1.07628889511905E-02 8.37636747761053E-01 8.37636747761054E-01 -1.47277704452193E-02 5.90932337604435E-01 2.24090716101200E-01 1.30899778586886E-01 3.81115589765886E-01 3.81115589765885E-01 1.01514486498455E-01 2.24090716101200E-01 5.90932337604435E-01 1.30899778586887E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47089E-03 7.43874E-04 (free atoms) 4.77216914453320E-04 7.78820519467402E-21 -9.16982967043221E-04 -6.69358623212611E-05 -4.17443432448655E-21 9.29017715170515E-04 4.07806738770153E-04 2.95604946911632E-05 -1.47088618538324E-03 -9.93771291987700E-06 -9.08191354983948E-05 1.31412118906033E-03 4.07806738770153E-04 -2.95604946911632E-05 -1.47088618538324E-03 -9.93771291987700E-06 9.08191354983948E-05 1.31412118906033E-03 8.73935387269952E-04 2.83514749332971E-20 -7.67626373370565E-04 -8.07978082152357E-04 2.01477095815879E-20 1.83976500566948E-05 -9.18504693730309E-04 -3.37613059843851E-05 1.14704915823344E-03 5.65032978510412E-04 -2.53979337775018E-21 -1.24337434863448E-03 -9.18504693730309E-04 3.37613059843851E-05 1.14704915823344E-03 Reduced forces (fred) -4.88818026226199E-03 -4.88818026226199E-03 2.74817455188654E-02 6.85630687275817E-04 6.85630687275817E-04 -2.78424238491123E-02 -4.00238329555292E-03 -4.35202657928267E-03 4.40820836228376E-02 -4.35314078820763E-04 6.38900040154999E-04 -3.93838766876491E-02 -4.35202657928267E-03 -4.00238329555292E-03 4.40820836228376E-02 6.38900040154999E-04 -4.35314078820762E-04 -3.93838766876491E-02 -8.95180698999121E-03 -8.95180698999121E-03 2.30055665205667E-02 8.27619976136404E-03 8.27619976136404E-03 -5.51372877332189E-04 9.20866945927560E-03 9.60800018803076E-03 -3.43767705586121E-02 -5.78768893019166E-03 -5.78768893019166E-03 3.72636119338596E-02 9.60800018803076E-03 9.20866945927560E-03 -3.43767705586121E-02 Scale of Primitive Cell (acell) [bohr] 1.18280592859723E+01 1.18280592859723E+01 2.99697448115960E+01 Real space primitive translations (rprimd) [bohr] 1.02430993416520E+01 -5.91402964298613E+00 0.00000000000000E+00 1.02430993416520E+01 5.91402964298613E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697448115960E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101399136356E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277990658055E+01 1.18277990658055E+01 2.99697448115960E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.99214037957326E-06 0.00000000000000E+00 1.70631912173682E-06 0.00000000000000E+00 -5.97341222158665E-05 0.00000000000000E+00 1.70631912173682E-06 0.00000000000000E+00 -3.07523964860090E-06 Total energy (etotal) [Ha]= -8.68409766215288E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.91971E-07 Relative = 3.36214E-09 --- Iteration: (143/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977694218 -8.684E+01 1.122E-08 4.450E-04 1.039E-03 1.350E-03 ETOT 2 -86.840976549727 1.144E-06 1.626E-09 2.221E-05 9.310E-04 1.336E-03 ETOT 3 -86.840976501182 4.854E-08 1.679E-09 3.847E-06 1.863E-04 1.459E-03 ETOT 4 -86.840976494563 6.619E-09 8.762E-10 6.412E-07 5.307E-05 1.475E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.307E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.93763727E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.98231667E-05 sigma(3 1)= 1.64218109E-06 sigma(3 3)= -3.09583328E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89927473 2 1.20000 2.63206894 3 1.90363 0.91455575 4 1.20000 2.59197988 5 1.90363 0.91455575 6 1.20000 2.59197988 7 1.90363 0.91283211 8 1.20000 2.62183088 9 1.41465 4.68063644 10 1.50737 2.82354806 11 1.41465 4.68063644 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810614030225199 Compensation charge over fine fft grid = 1.810577580971730 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79097 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66943 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01407 0.00010 0.00000 19.53670 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01356 0.00000 0.01710 19.62380 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43626 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01485 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25174 -0.01888 0.05139 1.26586 0.00606 0.00524 -1.85641 -0.03083 -0.02690 -0.01489 0.04059 0.00606 1.25241 -0.00157 -0.03083 -1.78718 0.00876 -0.00543 0.01485 0.00524 -0.00157 1.25174 -0.02690 0.00876 -1.78510 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01667 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45483 0.10455 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10455 0.97711 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00904 0.00366 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03761 1.88965 0.01726 -0.00371 0.05862 0.00962 0.00842 0.00366 -0.02733 0.01726 1.89997 0.08636 0.00949 0.03558 0.00085 0.00682 -0.01016 -0.00371 0.08636 1.74698 0.00851 0.00087 0.02903 -0.01360 -0.00186 0.05862 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47716049667568E+00 3.77077139803866E-16 -1.89682933957979E-01 6.98668003007037E+00 1.50133265435426E-16 4.13440154600199E-01 8.73307690313045E+00 -3.20042812272686E+00 3.94732675685526E-01 1.20909600376863E+01 -2.96684484342500E+00 -3.24150026623636E-01 8.73307690313045E+00 3.20042812272686E+00 3.94732675685526E-01 1.20909600376863E+01 2.96684484342500E+00 -3.24150026623636E-01 1.37764921181123E+01 7.42127734887728E-17 -3.22473308066207E-01 1.71604091861125E+01 9.02137840929892E-16 -4.41839022906579E-01 8.34802016538490E+00 -2.16960161630680E+00 3.92307167623002E+00 7.80754185338299E+00 6.69513322562084E-16 3.04266962309290E+00 8.34802016538490E+00 2.16960161630680E+00 3.92307167623002E+00 Reduced coordinates (xred) 1.69731652680957E-01 1.69731652680957E-01 -6.32913992001166E-03 3.41042856488970E-01 3.41042856488970E-01 1.37952346709040E-02 6.96869226303369E-01 1.55711249734679E-01 1.31710232612056E-02 8.41030347978683E-01 3.39368791870006E-01 -1.08158959310013E-02 1.55711249734679E-01 6.96869226303369E-01 1.31710232612056E-02 3.39368791870006E-01 8.41030347978683E-01 -1.08158959310013E-02 6.72475940523569E-01 6.72475940523569E-01 -1.07599489560415E-02 8.37656074439183E-01 8.37656074439183E-01 -1.47428181320544E-02 5.90922500993710E-01 2.24066200643373E-01 1.30900914684265E-01 3.81111824840232E-01 3.81111824840232E-01 1.01524588285788E-01 2.24066200643373E-01 5.90922500993710E-01 1.30900914684265E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47457E-03 7.75116E-04 (free atoms) 5.01090100600856E-04 9.74969326563005E-21 -9.27583730120229E-04 -1.19069417938244E-04 1.45212748812247E-21 9.49421008132998E-04 5.16001905286487E-04 2.34201371641780E-04 -1.47457388623110E-03 -1.57417484417911E-05 -1.27449785683958E-04 1.34924071004891E-03 5.16001905286487E-04 -2.34201371641780E-04 -1.47457388623110E-03 -1.57417484417911E-05 1.27449785683958E-04 1.34924071004891E-03 8.48138627063634E-04 -1.02612204923004E-20 -7.95451725493160E-04 -9.78926255887528E-04 -4.00295094346976E-21 8.71420493693701E-06 -8.96175982800602E-04 -5.29785342262518E-05 1.21185704517874E-03 5.40598598073096E-04 -5.59461996102993E-21 -1.40814749544965E-03 -8.96175982800602E-04 5.29785342262518E-05 1.21185704517874E-03 Reduced forces (fred) -5.13272178631189E-03 -5.13272178631189E-03 2.77994807579744E-02 1.21964132758215E-03 1.21964132758215E-03 -2.84539391860495E-02 -3.90038956256539E-03 -6.67054056703243E-03 4.41926556551177E-02 -5.92498222360958E-04 9.14987192248560E-04 -4.04364478795015E-02 -6.67054056703243E-03 -3.90038956256539E-03 4.41926556551177E-02 9.14987192248560E-04 -5.92498222360958E-04 -4.04364478795015E-02 -8.68757854869250E-03 -8.68757854869250E-03 2.38395135864214E-02 1.00272508172916E-02 1.00272508172916E-02 -2.61162808918637E-04 8.86631354641340E-03 9.49294753567336E-03 -3.63190896033672E-02 -5.53741173224587E-03 -5.53741173224587E-03 4.22018713060743E-02 9.49294753567336E-03 8.86631354641340E-03 -3.63190896033672E-02 Scale of Primitive Cell (acell) [bohr] 1.18280733586142E+01 1.18280733586142E+01 2.99697804686280E+01 Real space primitive translations (rprimd) [bohr] 1.02431115285599E+01 -5.91403667930712E+00 0.00000000000000E+00 1.02431115285599E+01 5.91403667930712E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697804686280E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102695156764E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278131381379E+01 1.18278131381379E+01 2.99697804686280E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.93763726721202E-06 0.00000000000000E+00 1.64218108970220E-06 0.00000000000000E+00 -5.98231666597905E-05 0.00000000000000E+00 1.64218108970220E-06 0.00000000000000E+00 -3.09583328057919E-06 Total energy (etotal) [Ha]= -8.68409764945630E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.26966E-07 Relative = 1.46205E-09 --- Iteration: (144/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977248513 -8.684E+01 5.286E-09 2.429E-04 9.173E-04 2.043E-03 ETOT 2 -86.840976697331 5.512E-07 3.665E-10 4.999E-05 5.909E-04 1.621E-03 ETOT 3 -86.840976608463 8.887E-08 4.806E-09 2.898E-06 1.713E-04 1.621E-03 ETOT 4 -86.840976603831 4.632E-09 8.915E-10 2.960E-06 6.368E-05 1.560E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.368E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.40602485E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91808057E-05 sigma(3 1)= 1.69698235E-06 sigma(3 3)= -2.54853030E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89979922 2 1.20000 2.63205942 3 1.90363 0.91421901 4 1.20000 2.59128778 5 1.90363 0.91421901 6 1.20000 2.59128778 7 1.90363 0.91289246 8 1.20000 2.62182645 9 1.41465 4.68098883 10 1.50737 2.82354928 11 1.41465 4.68098883 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810616699859873 Compensation charge over fine fft grid = 1.810579821532531 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79083 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66886 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53614 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62324 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43631 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05138 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78740 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78530 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01669 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27284 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45487 0.10456 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10456 0.97720 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00903 0.00366 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88964 0.01722 -0.00372 0.05861 0.00963 0.00842 0.00366 -0.02733 0.01722 1.89993 0.08637 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08637 1.74700 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47708650278755E+00 2.79535100806762E-16 -1.89659449649579E-01 6.98644359284994E+00 -1.97361830348138E-16 4.13441299809198E-01 8.73318272595280E+00 -3.20011275373419E+00 3.94715247130181E-01 1.20909276069322E+01 -2.96689783469842E+00 -3.24164488660808E-01 8.73318272595280E+00 3.20011275373419E+00 3.94715247130181E-01 1.20909276069322E+01 2.96689783469842E+00 -3.24164488660808E-01 1.37763555328908E+01 6.73966303919698E-16 -3.22546064236874E-01 1.71601335548025E+01 2.35170749860606E-16 -4.41510705129604E-01 8.34825401039581E+00 -2.16953576189554E+00 3.92305935115615E+00 7.80758370172127E+00 -1.24792400586689E-16 3.04247139471075E+00 8.34825401039581E+00 2.16953576189554E+00 3.92305935115615E+00 Reduced coordinates (xred) 1.69728145463174E-01 1.69728145463174E-01 -6.32836022295522E-03 3.41031525516220E-01 3.41031525516220E-01 1.37952813902686E-02 6.96848158841824E-01 1.55743174090892E-01 1.31704498454877E-02 8.41033763700608E-01 3.39362937968382E-01 -1.08163851552135E-02 1.55743174090892E-01 6.96848158841824E-01 1.31704498454877E-02 3.39362937968382E-01 8.41033763700608E-01 -1.08163851552135E-02 6.72469688046114E-01 6.72469688046114E-01 -1.07623832440659E-02 8.37643136523075E-01 8.37643136523075E-01 -1.47318722558431E-02 5.90928712514729E-01 2.24083321211808E-01 1.30900584157654E-01 3.81114102619903E-01 3.81114102619903E-01 1.01518036614261E-01 2.24083321211808E-01 5.90928712514729E-01 1.30900584157654E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56035E-03 7.80978E-04 (free atoms) 4.85685842798393E-04 1.62537581191482E-20 -9.75877380586392E-04 -9.36624472217367E-05 -1.10832537306089E-20 9.90334769202864E-04 4.78077191169898E-04 1.67244487305794E-04 -1.56035461325043E-03 -1.94718965167015E-07 -1.14123581914086E-04 1.39458590276938E-03 4.78077191169898E-04 -1.67244487305794E-04 -1.56035461325043E-03 -1.94718965167014E-07 1.14123581914086E-04 1.39458590276938E-03 8.02167034378040E-04 3.66260036718184E-20 -8.50382179623453E-04 -8.65366630350738E-04 2.40117903502227E-20 1.00178702222561E-04 -9.16738444110348E-04 -5.36852322918982E-05 1.18827354524275E-03 5.48888144207276E-04 -7.62784048532494E-21 -1.30926358073898E-03 -9.16738444110348E-04 5.36852322918982E-05 1.18827354524275E-03 Reduced forces (fred) -4.97493118769657E-03 -4.97493118769657E-03 2.92468128246115E-02 9.59394301292867E-04 9.59394301292867E-04 -2.96800973203998E-02 -3.90790554615665E-03 -5.88608439093429E-03 4.67634563743375E-02 -6.72936106352076E-04 6.76925160045977E-04 -4.17954075763387E-02 -5.88608439093429E-03 -3.90790554615665E-03 4.67634563743375E-02 6.76925160045977E-04 -6.72936106352075E-04 -4.17954075763387E-02 -8.21668133062284E-03 -8.21668133062284E-03 2.54857515212492E-02 8.86404144151846E-03 8.86404144151846E-03 -3.00233186177059E-03 9.07275209766389E-03 9.70774457190090E-03 -3.56122753263012E-02 -5.62231901065967E-03 -5.62231901065967E-03 3.92383178929145E-02 9.70774457190090E-03 9.07275209766389E-03 -3.56122753263012E-02 Scale of Primitive Cell (acell) [bohr] 1.18280660645076E+01 1.18280660645076E+01 2.99697619869388E+01 Real space primitive translations (rprimd) [bohr] 1.02431052118636E+01 -5.91403303225379E+00 0.00000000000000E+00 1.02431052118636E+01 5.91403303225379E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697619869388E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102023405395E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278058441917E+01 1.18278058441917E+01 2.99697619869388E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.40602485332368E-06 0.00000000000000E+00 1.69698234837301E-06 0.00000000000000E+00 -5.91808057364045E-05 0.00000000000000E+00 1.69698234837301E-06 0.00000000000000E+00 -2.54853030353025E-06 Total energy (etotal) [Ha]= -8.68409766038310E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.09268E-07 Relative =-1.25825E-09 --- Iteration: (145/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977222464 -8.684E+01 7.907E-09 2.672E-04 9.950E-04 1.981E-03 ETOT 2 -86.840976574982 6.475E-07 4.337E-10 2.721E-05 7.468E-04 1.617E-03 ETOT 3 -86.840976530897 4.409E-08 2.270E-09 5.484E-06 1.991E-04 1.599E-03 ETOT 4 -86.840976520324 1.057E-08 5.274E-10 1.320E-06 4.902E-05 1.553E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.902E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.60351703E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92719611E-05 sigma(3 1)= 1.74571161E-06 sigma(3 3)= -2.68801148E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89951961 2 1.20000 2.63212946 3 1.90363 0.91373524 4 1.20000 2.59135570 5 1.90363 0.91373524 6 1.20000 2.59135570 7 1.90363 0.91263088 8 1.20000 2.62418915 9 1.41465 4.68057141 10 1.50737 2.82351311 11 1.41465 4.68057141 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810599704658562 Compensation charge over fine fft grid = 1.810578433508648 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79079 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66881 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01405 0.00010 0.00000 19.53609 0.01710 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62319 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43629 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26588 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00607 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01887 0.05138 1.26588 0.00607 0.00524 -1.85648 -0.03085 -0.02691 -0.01489 0.04060 0.00607 1.25244 -0.00157 -0.03085 -1.78733 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25177 -0.02691 0.00876 -1.78522 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01667 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27289 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45488 0.10460 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10460 0.97725 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00901 0.00368 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02734 -0.01016 -0.00186 -0.00117 -0.00046 -0.00901 -0.03760 1.88962 0.01717 -0.00373 0.05860 0.00963 0.00843 0.00368 -0.02734 0.01717 1.89988 0.08639 0.00950 0.03559 0.00086 0.00683 -0.01016 -0.00373 0.08639 1.74699 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47697072578593E+00 -8.78056854553124E-16 -1.89656220356612E-01 6.98617284634724E+00 1.69727224298830E-16 4.13500078884683E-01 8.73332471874053E+00 -3.19975102471151E+00 3.94725027975576E-01 1.20908684136993E+01 -2.96695481616948E+00 -3.24258877150576E-01 8.73332471874052E+00 3.19975102471150E+00 3.94725027975579E-01 1.20908684136993E+01 2.96695481616948E+00 -3.24258877150577E-01 1.37761742904542E+01 1.48970486214265E-15 -3.22730492088877E-01 1.71598283148088E+01 6.96142553546321E-15 -4.41058977394470E-01 8.34855840068794E+00 -2.16947381085413E+00 3.92307178299546E+00 7.80768076749843E+00 -3.82694734598261E-15 3.04228628587961E+00 8.34855840068795E+00 2.16947381085414E+00 3.92307178299547E+00 Reduced coordinates (xred) 1.69722496465517E-01 1.69722496465517E-01 -6.32825256306556E-03 3.41018314427610E-01 3.41018314427610E-01 1.37972428698070E-02 6.96824517829111E-01 1.55780689753482E-01 1.31707763937071E-02 8.41035703964659E-01 3.39355235993720E-01 -1.08195347696296E-02 1.55780689753483E-01 6.96824517829109E-01 1.31707763937072E-02 3.39355235993720E-01 8.41035703964658E-01 -1.08195347696296E-02 6.72460850757221E-01 6.72460850757221E-01 -1.07685371979925E-02 8.37628248897813E-01 8.37628248897814E-01 -1.47167996858286E-02 5.90938341759478E-01 2.24103420395504E-01 1.30901000869628E-01 3.81118846252613E-01 3.81118846252612E-01 1.01511861567190E-01 2.24103420395504E-01 5.90938341759479E-01 1.30901000869629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55270E-03 7.56773E-04 (free atoms) 4.78097180470565E-04 1.65330635251623E-20 -9.57988334161253E-04 -6.14352534741286E-05 -5.97287705555540E-22 9.62370881411485E-04 3.87759310096825E-04 1.12036488876845E-05 -1.55270116143045E-03 8.27767162773598E-06 -8.98855475942327E-05 1.35915920629342E-03 3.87759310096825E-04 -1.12036488876845E-05 -1.55270116143045E-03 8.27767162773598E-06 8.98855475942327E-05 1.35915920629342E-03 8.35391181102887E-04 -3.75854532374060E-20 -8.16460083844787E-04 -7.45172394485297E-04 4.85370459841204E-20 1.02782488506692E-04 -9.30787033969208E-04 -3.53593541484757E-05 1.14076777688148E-03 5.62619390875269E-04 -2.19872540046411E-20 -1.18515659540104E-03 -9.30787033969209E-04 3.53593541484756E-05 1.14076777688148E-03 Reduced forces (fred) -4.89719965000245E-03 -4.89719965000245E-03 2.87106819445170E-02 6.29287755922746E-04 6.29287755922747E-04 -2.88420258405973E-02 -3.90560060393198E-03 -4.03811810121638E-03 4.65340835697567E-02 -6.16375150043758E-04 4.46797029719831E-04 -4.07336773239706E-02 -4.03811810121638E-03 -3.90560060393198E-03 4.65340835697567E-02 4.46797029719831E-04 -6.16375150043758E-04 -4.07336773239706E-02 -8.55699963694738E-03 -8.55699963694737E-03 2.44691140296450E-02 7.63287912694469E-03 7.63287912694468E-03 -3.08036667227818E-03 9.32503299505601E-03 9.74326576585442E-03 -3.41885382594699E-02 -5.76296953135575E-03 -5.76296953135575E-03 3.55188605660812E-02 9.74326576585442E-03 9.32503299505602E-03 -3.41885382594699E-02 Scale of Primitive Cell (acell) [bohr] 1.18280658928956E+01 1.18280658928956E+01 2.99697615521112E+01 Real space primitive translations (rprimd) [bohr] 1.02431050632476E+01 -5.91403294644781E+00 0.00000000000000E+00 1.02431050632476E+01 5.91403294644781E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697615521112E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102007600786E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278056725835E+01 1.18278056725835E+01 2.99697615521112E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.60351702625812E-06 0.00000000000000E+00 1.74571161273097E-06 0.00000000000000E+00 -5.92719611314311E-05 0.00000000000000E+00 1.74571161273097E-06 0.00000000000000E+00 -2.68801148089929E-06 Total energy (etotal) [Ha]= -8.68409765203240E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.35070E-08 Relative = 9.61609E-10 --- Iteration: (146/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976990992 -8.684E+01 3.087E-09 1.471E-04 7.187E-04 1.196E-03 ETOT 2 -86.840976625627 3.654E-07 3.396E-10 1.996E-05 4.794E-04 1.406E-03 ETOT 3 -86.840976588250 3.738E-08 3.041E-09 1.543E-06 1.360E-04 1.451E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 1.360E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.80336642E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95463947E-05 sigma(3 1)= 1.70084246E-06 sigma(3 3)= -2.91420659E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89947978 2 1.20000 2.63215917 3 1.90363 0.91421007 4 1.20000 2.59139368 5 1.90363 0.91421007 6 1.20000 2.59139368 7 1.90363 0.91258155 8 1.20000 2.62167367 9 1.41465 4.68095751 10 1.50737 2.82352514 11 1.41465 4.68095751 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810603327424495 Compensation charge over fine fft grid = 1.810582643503446 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66903 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53631 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62341 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00607 1.25241 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25174 -0.01888 0.05138 1.26586 0.00607 0.00524 -1.85636 -0.03085 -0.02691 -0.01489 0.04060 0.00607 1.25241 -0.00157 -0.03085 -1.78719 0.00876 -0.00543 0.01487 0.00524 -0.00157 1.25174 -0.02691 0.00876 -1.78509 Augmentation waves occupancies Rhoij: Atom # 1 1.16788 -0.00155 0.00000 0.01666 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27281 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45484 0.10458 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10458 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00902 0.00367 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88963 0.01720 -0.00373 0.05861 0.00963 0.00842 0.00367 -0.02733 0.01720 1.89990 0.08639 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08639 1.74697 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47703537778067E+00 -1.54297548742248E-15 -1.89663668543719E-01 6.98635092857616E+00 -1.68253541795103E-15 4.13484977138683E-01 8.73324164371713E+00 -3.19998609269379E+00 3.94728756502052E-01 1.20908993854946E+01 -2.96691633848049E+00 -3.24239334034235E-01 8.73324164371712E+00 3.19998609269378E+00 3.94728756502055E-01 1.20908993854946E+01 2.96691633848049E+00 -3.24239334034235E-01 1.37762834303749E+01 4.58441835478062E-16 -3.22650249636791E-01 1.71600302897406E+01 8.27231962985150E-15 -4.41313949131147E-01 8.34837572559316E+00 -2.16951519509728E+00 3.92308004033315E+00 7.80763149584011E+00 -1.14138963282424E-15 3.04242392265938E+00 8.34837572559316E+00 2.16951519509728E+00 3.92308004033317E+00 Reduced coordinates (xred) 1.69725597078855E-01 1.69725597078854E-01 -6.32849902580660E-03 3.41026896169188E-01 3.41026896169187E-01 1.37967344779300E-02 6.96840109505183E-01 1.55756710122177E-01 1.31708965146652E-02 8.41033688863043E-01 3.39359890412686E-01 -1.08188791523393E-02 1.55756710122177E-01 6.96840109505182E-01 1.31708965146653E-02 3.39359890412687E-01 8.41033688863043E-01 -1.08188791523393E-02 6.72465959273712E-01 6.72465959273712E-01 -1.07658562453252E-02 8.37637835217095E-01 8.37637835217096E-01 -1.47253025241761E-02 5.90932731181212E-01 2.24090931631974E-01 1.30901233768379E-01 3.81116317041605E-01 3.81116317041605E-01 1.01516421033490E-01 2.24090931631974E-01 5.90932731181212E-01 1.30901233768379E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45123E-03 7.39288E-04 (free atoms) 4.85922433739747E-04 -1.05345236427737E-20 -9.11470602808990E-04 -6.81330119752412E-05 1.89642724438442E-20 9.05932098677071E-04 4.01466969675652E-04 3.55676281190759E-05 -1.45122577517079E-03 -9.64833858117575E-06 -8.57067285421172E-05 1.31518679991271E-03 4.01466969675652E-04 -3.55676281190758E-05 -1.45122577517079E-03 -9.64833858117575E-06 8.57067285421172E-05 1.31518679991271E-03 8.76003546229066E-04 -7.76485469631187E-21 -7.52067183883929E-04 -8.02576724782795E-04 -3.86669116130887E-20 -4.87700117618682E-07 -9.24455734123592E-04 -2.21365244019653E-05 1.13520680013929E-03 5.74057962847457E-04 3.64980316187708E-20 -1.24024226162895E-03 -9.24455734123592E-04 2.21365244019653E-05 1.13520680013929E-03 Reduced forces (fred) -4.97735616209206E-03 -4.97735616209206E-03 2.73165655226556E-02 6.97893827183307E-04 6.97893827183307E-04 -2.71505778204184E-02 -3.90192149581624E-03 -4.32261788184815E-03 4.34929046021326E-02 -4.08043603423102E-04 6.05701559329234E-04 -3.94158476242992E-02 -4.32261788184815E-03 -3.90192149581624E-03 4.34929046021326E-02 6.05701559329234E-04 -4.08043603423102E-04 -3.94158476242992E-02 -8.97299928155404E-03 -8.97299928155404E-03 2.25392815113201E-02 8.22088039011761E-03 8.22088039011761E-03 1.46162609932571E-05 9.33838411704397E-03 9.60021647156692E-03 -3.40218881905814E-02 -5.88013794050745E-03 -5.88013794050745E-03 3.71697769509454E-02 9.60021647156692E-03 9.33838411704397E-03 -3.40218881905814E-02 Scale of Primitive Cell (acell) [bohr] 1.18280697443045E+01 1.18280697443045E+01 2.99697713107486E+01 Real space primitive translations (rprimd) [bohr] 1.02431083985677E+01 -5.91403487215226E+00 0.00000000000000E+00 1.02431083985677E+01 5.91403487215226E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697713107486E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102362296500E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278095239077E+01 1.18278095239077E+01 2.99697713107486E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.80336641891632E-06 0.00000000000000E+00 1.70084245651134E-06 0.00000000000000E+00 -5.95463946725595E-05 0.00000000000000E+00 1.70084245651134E-06 0.00000000000000E+00 -2.91420659482245E-06 Total energy (etotal) [Ha]= -8.68409765882498E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.79258E-08 Relative =-7.82186E-10 --- Iteration: (147/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.856841440712 -8.686E+01 1.649E-04 6.429E+00 1.606E-01 1.606E-01 ETOT 2 -86.840018909643 1.682E-02 1.687E-05 4.590E-01 1.146E-01 4.599E-02 ETOT 3 -86.838916072831 1.103E-03 6.297E-05 6.696E-02 2.992E-02 1.630E-02 ETOT 4 -86.838744715089 1.714E-04 2.256E-05 2.671E-02 6.377E-03 2.000E-02 ETOT 5 -86.838731074442 1.364E-05 2.082E-06 3.816E-03 3.088E-03 2.148E-02 ETOT 6 -86.838715527830 1.555E-05 2.441E-06 1.811E-03 1.391E-03 2.262E-02 ETOT 7 -86.838709855837 5.672E-06 6.473E-07 5.952E-04 1.582E-03 2.284E-02 ETOT 8 -86.838712493010 -2.637E-06 3.356E-07 1.855E-04 6.424E-04 2.279E-02 ETOT 9 -86.838720329797 -7.837E-06 2.566E-07 9.309E-05 5.604E-04 2.284E-02 ETOT 10 -86.838723995844 -3.666E-06 3.184E-07 4.468E-05 3.269E-04 2.292E-02 ETOT 11 -86.838730916783 -6.921E-06 7.235E-08 2.480E-05 2.890E-04 2.301E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.890E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.40817787E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.62984087E-05 sigma(3 1)= -6.29144735E-06 sigma(3 3)= -1.03763732E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89305322 2 1.20000 2.62554433 3 1.90363 0.91640121 4 1.20000 2.58306008 5 1.90363 0.91640121 6 1.20000 2.58306008 7 1.90363 0.90036672 8 1.20000 2.62359115 9 1.41465 4.68184471 10 1.50737 2.83726659 11 1.41465 4.68184471 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.811169943147340 Compensation charge over fine fft grid = 1.811168788586871 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33761 0.04029 0.00000 -0.00003 0.00011 0.00000 -0.00064 0.00349 0.04029 38.79972 0.00000 -0.00005 0.00047 0.00000 0.01268 -0.07284 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01419 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01475 0.00010 0.00011 0.00047 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01424 0.00000 0.00000 -0.01419 0.00000 0.00000 19.69712 0.00000 0.00000 -0.00064 0.01268 0.00000 -0.01475 0.00010 0.00000 19.56467 0.01657 0.00349 -0.07284 0.00000 0.00010 -0.01424 0.00000 0.01657 19.65149 Atom # 11 0.64661 -1.86277 0.00271 0.00206 0.00073 -0.01925 -0.01462 -0.00518 -1.86277 5.43588 -0.00733 -0.00557 -0.00198 0.05238 0.03981 0.01417 0.00271 -0.00733 -0.36452 -0.00109 -0.00094 1.26670 0.00577 0.00503 0.00206 -0.00557 -0.00109 -0.36182 0.00027 0.00577 1.25218 -0.00160 0.00073 -0.00198 -0.00094 0.00027 -0.36172 0.00503 -0.00160 1.25193 -0.01925 0.05238 1.26670 0.00577 0.00503 -1.86055 -0.02926 -0.02581 -0.01462 0.03981 0.00577 1.25218 -0.00160 -0.02926 -1.78583 0.00889 -0.00518 0.01417 0.00503 -0.00160 1.25193 -0.02581 0.00889 -1.78593 Augmentation waves occupancies Rhoij: Atom # 1 1.16963 -0.00152 0.00000 0.01717 -0.11153 0.00000 -0.00005 0.00022 -0.00152 0.00000 0.00000 -0.00004 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26228 0.00000 0.00000 -0.00175 0.00000 0.00000 0.01717 -0.00004 0.00000 0.45174 0.10060 0.00000 -0.00041 -0.00015 -0.11153 0.00008 0.00000 0.10060 0.96816 0.00000 -0.00014 -0.00144 0.00000 0.00000 -0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00041 -0.00014 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00144 0.00000 0.00000 0.00000 Atom # 11 2.00863 0.03375 -0.01115 0.00213 0.00602 -0.01398 -0.00962 -0.00308 0.03375 0.00241 -0.03822 -0.02652 -0.00964 -0.00189 -0.00114 -0.00044 -0.01115 -0.03822 1.89320 0.02453 -0.00206 0.05963 0.00929 0.00807 0.00213 -0.02652 0.02453 1.90685 0.08314 0.00913 0.03511 0.00061 0.00602 -0.00964 -0.00206 0.08314 1.74704 0.00816 0.00063 0.02904 -0.01398 -0.00189 0.05963 0.00913 0.00816 0.00229 0.00059 0.00042 -0.00962 -0.00114 0.00929 0.03511 0.00063 0.00059 0.00104 0.00010 -0.00308 -0.00044 0.00807 0.00061 0.02904 0.00042 0.00010 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.49300916083403E+00 4.07768060871792E-16 -1.90132056000034E-01 7.02795919270581E+00 9.36560050840862E-17 4.07147848154370E-01 8.71353646337630E+00 -3.25336935927543E+00 3.94507933904973E-01 1.20986727086787E+01 -2.95791171376860E+00 -3.16232620023075E-01 8.71353646337630E+00 3.25336935927543E+00 3.94507933904973E-01 1.20986727086787E+01 2.95791171376860E+00 -3.16232620023075E-01 1.38011367980968E+01 -5.56504342507594E-17 -2.99545163700151E-01 1.72069080249756E+01 -3.43109074340335E-16 -5.03247100645801E-01 8.30522578007104E+00 -2.17821150685668E+00 3.92382280115958E+00 7.79412293965070E+00 2.22400813830232E-17 3.07155035730646E+00 8.30522578007104E+00 2.17821150685668E+00 3.92382280115958E+00 Reduced coordinates (xred) 1.70496387938177E-01 1.70496387938177E-01 -6.34379496461347E-03 3.43039941139789E-01 3.43039941139789E-01 1.35845712885703E-02 7.00354771249530E-01 1.50273683912342E-01 1.31628379625053E-02 8.40607748808741E-01 3.40482766959273E-01 -1.05511660934679E-02 1.50273683912342E-01 7.00354771249531E-01 1.31628379625053E-02 3.40482766959273E-01 8.40607748808741E-01 -1.05511660934679E-02 6.73643802570022E-01 6.73643802570022E-01 -9.99438569767002E-03 8.39882041747147E-01 8.39882041747147E-01 -1.67909425175131E-02 5.89530746084761E-01 2.21237809801328E-01 1.30919150887566E-01 3.80436966285894E-01 3.80436966285894E-01 1.02482906355538E-01 2.21237809801328E-01 5.89530746084761E-01 1.30919150887566E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.30076E-02 8.48913E-03 (free atoms) 2.30617777496939E-03 -5.09351757798165E-19 -1.10273537435138E-04 -5.36753766713302E-03 -4.16712907158443E-19 1.30526266732604E-03 1.27315969961172E-02 2.30075539498428E-02 2.03032310064059E-03 -1.09446695898137E-03 -3.79944591064695E-03 2.83826317774932E-03 1.27315969961172E-02 -2.30075539498428E-02 2.03032310064059E-03 -1.09446695898137E-03 3.79944591064695E-03 2.83826317774932E-03 -1.30732778048843E-03 -3.77018354304929E-19 -2.30640117763739E-03 -1.98886947567509E-02 -1.25144519603602E-18 -4.25633574218785E-03 9.34037773349331E-04 -3.53267175149832E-03 7.19652880601390E-03 -8.84953191567417E-04 -3.43480211824729E-19 -1.87624823788733E-02 9.34037773349331E-04 3.53267175149832E-03 7.19652880601390E-03 Reduced forces (fred) -2.36236679025742E-02 -2.36236679025742E-02 3.30504603504584E-03 5.49831538050406E-02 5.49831538050407E-02 -3.91204753531800E-02 5.65664493266084E-03 -2.66492580973782E-01 -6.08515104322386E-02 -1.12599024479161E-02 3.36825658262061E-02 -8.50665597587689E-02 -2.66492580973781E-01 5.65664493266081E-03 -6.08515104322386E-02 3.36825658262061E-02 -1.12599024479161E-02 -8.50665597587689E-02 1.33918025146514E-02 1.33918025146514E-02 6.91259412246493E-02 2.03732741269432E-01 2.03732741269432E-01 1.27568099253333E-01 -3.04613916695472E-02 1.13254877461323E-02 -2.15689634608842E-01 9.06514689969608E-03 9.06514689969608E-03 5.62336798439852E-01 1.13254877461323E-02 -3.04613916695472E-02 -2.15689634608842E-01 Scale of Primitive Cell (acell) [bohr] 1.18286901119405E+01 1.18286901119405E+01 2.99713431882046E+01 Real space primitive translations (rprimd) [bohr] 1.02436456369404E+01 -5.91434505597023E+00 0.00000000000000E+00 1.02436456369404E+01 5.91434505597023E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99713431882046E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63159498103178E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18284298778954E+01 1.18284298778954E+01 2.99713431882046E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.40817786729230E-06 0.00000000000000E+00 -6.29144735451366E-06 0.00000000000000E+00 -7.62984086647782E-05 0.00000000000000E+00 -6.29144735451366E-06 0.00000000000000E+00 -1.03763732093978E-05 Total energy (etotal) [Ha]= -8.68387309167831E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.24567E-03 Relative = 2.58599E-05 --- Iteration: (148/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.858055929152 -8.686E+01 1.527E-04 6.242E+00 1.593E-01 1.550E-01 ETOT 2 -86.842885534783 1.517E-02 1.158E-05 8.840E-01 1.092E-01 4.585E-02 ETOT 3 -86.841223011756 1.663E-03 1.067E-04 9.890E-02 3.114E-02 1.686E-02 ETOT 4 -86.841017100515 2.059E-04 3.368E-05 5.564E-02 8.488E-03 8.369E-03 ETOT 5 -86.840979738978 3.736E-05 2.767E-06 8.142E-03 3.040E-03 6.655E-03 ETOT 6 -86.840952322198 2.742E-05 1.789E-06 1.299E-03 2.051E-03 5.475E-03 ETOT 7 -86.840942575611 9.747E-06 1.750E-06 8.784E-04 1.804E-03 3.868E-03 ETOT 8 -86.840942052577 5.230E-07 4.818E-07 3.043E-04 6.946E-04 3.407E-03 ETOT 9 -86.840945318647 -3.266E-06 4.119E-07 1.149E-04 5.751E-04 2.957E-03 ETOT 10 -86.840949321269 -4.003E-06 4.467E-07 8.324E-05 4.310E-04 2.526E-03 ETOT 11 -86.840955875310 -6.554E-06 9.298E-08 2.856E-05 3.511E-04 2.175E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 3.511E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.27753569E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.95509416E-05 sigma(3 1)= 1.69858465E-06 sigma(3 3)= 6.57390706E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89954258 2 1.20000 2.63217129 3 1.90363 0.91425440 4 1.20000 2.59132377 5 1.90363 0.91425440 6 1.20000 2.59132377 7 1.90363 0.91289133 8 1.20000 2.62182208 9 1.41465 4.68113396 10 1.50737 2.82358039 11 1.41465 4.68113396 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810692021646986 Compensation charge over fine fft grid = 1.810659588173090 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04097 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00355 0.04097 38.78938 0.00000 -0.00005 0.00045 0.00000 0.01226 -0.07390 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01323 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01381 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01330 0.00000 0.00000 -0.01323 0.00000 0.00000 19.66082 0.00000 0.00000 -0.00061 0.01226 0.00000 -0.01381 0.00010 0.00000 19.52808 0.01710 0.00355 -0.07390 0.00000 0.00010 -0.01330 0.00000 0.01710 19.61517 Atom # 11 0.64672 -1.86310 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86310 5.43698 -0.00719 -0.00567 -0.00208 0.05138 0.04058 0.01485 0.00266 -0.00719 -0.36449 -0.00114 -0.00098 1.26654 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36199 0.00026 0.00606 1.25309 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36181 0.00524 -0.00157 1.25242 -0.01888 0.05138 1.26654 0.00606 0.00524 -1.85998 -0.03084 -0.02691 -0.01489 0.04058 0.00606 1.25309 -0.00157 -0.03084 -1.79077 0.00876 -0.00543 0.01485 0.00524 -0.00157 1.25242 -0.02691 0.00876 -1.78869 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01685 -0.11307 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27289 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01685 -0.00004 0.00000 0.45483 0.10455 0.00000 -0.00042 -0.00015 -0.11307 0.00007 0.00000 0.10455 0.97707 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03331 -0.00902 0.00365 0.00682 -0.01359 -0.00974 -0.00322 0.03331 0.00241 -0.03760 -0.02732 -0.01016 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88971 0.01723 -0.00373 0.05861 0.00963 0.00842 0.00365 -0.02732 0.01723 1.90008 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08636 1.74711 0.00851 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00851 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710357001048E+00 2.79740997644002E-16 -1.89659265231138E-01 6.98653017061764E+00 6.70529294563638E-17 4.13453617942949E-01 8.73315955115529E+00 -3.20020009888494E+00 3.94727726551328E-01 1.20909324488628E+01 -2.96687646951967E+00 -3.24213185183994E-01 8.73315955115529E+00 3.20020009888494E+00 3.94727726551328E-01 1.20909324488628E+01 2.96687646951967E+00 -3.24213185183994E-01 1.37763807978659E+01 -8.47859860373425E-17 -3.22551505810190E-01 1.71602297749656E+01 -1.17409216543772E-16 -4.41566539986064E-01 8.34819783403498E+00 -2.16954489347934E+00 3.92308816655497E+00 7.80757161203002E+00 2.30860412333653E-16 3.04254121596213E+00 8.34819783403498E+00 2.16954489347934E+00 3.92308816655497E+00 Reduced coordinates (xred) 1.69728877537621E-01 1.69728877537621E-01 -6.32835030243529E-03 3.41035548658702E-01 3.41035548658702E-01 1.37956841969388E-02 6.96853997358547E-01 1.55734565581540E-01 1.31708584057647E-02 8.41031693103733E-01 3.39364778619715E-01 -1.08180035708363E-02 1.55734565581540E-01 6.96853997358547E-01 1.31708584057647E-02 3.39364778619715E-01 8.41031693103733E-01 -1.08180035708363E-02 6.72470521016310E-01 6.72470521016310E-01 -1.07625584062938E-02 8.37647334728025E-01 8.37647334728025E-01 -1.47337265250954E-02 5.90926390629746E-01 2.24079673643735E-01 1.30901467719187E-01 3.81113285619058E-01 3.81113285619058E-01 1.01520305906177E-01 2.24079673643735E-01 5.90926390629746E-01 1.30901467719187E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.17486E-03 1.00992E-03 (free atoms) 4.29534298914732E-04 2.59933501583710E-20 -1.47707363600259E-03 -7.56654492816786E-05 1.04829341262544E-20 1.44046411655297E-03 5.13381389162036E-04 1.20129661731072E-04 -2.17485870871081E-03 -8.15125321473260E-06 -1.18714339581804E-04 1.93702474538658E-03 5.13381389162036E-04 -1.20129661731072E-04 -2.17485870871081E-03 -8.15125321473260E-06 1.18714339581804E-04 1.93702474538658E-03 8.45942362270559E-04 4.71081133536667E-20 -1.39311888700416E-03 -9.18699779107504E-04 2.81675584520968E-21 6.42539109017257E-04 -8.99202098202636E-04 -2.50072765840402E-05 1.36454109248242E-03 5.06832491714556E-04 -9.60099928367367E-21 -1.46622496087985E-03 -8.99202098202636E-04 2.50072765840401E-05 1.36454109248242E-03 Reduced forces (fred) -4.39976763490738E-03 -4.39976763490738E-03 4.42675716590359E-02 7.75049619253669E-04 7.75049619253669E-04 -4.31703924215642E-02 -4.54817150272746E-03 -5.96907392380043E-03 6.51800366545607E-02 -6.18586749623860E-04 7.85575137599994E-04 -5.80522051383874E-02 -5.96907392380043E-03 -4.54817150272746E-03 6.51800366545607E-02 7.85575137599994E-04 -6.18586749623860E-04 -5.80522051383874E-02 -8.66508177791396E-03 -8.66508177791396E-03 4.17514663161348E-02 9.41034409714543E-03 9.41034409714543E-03 -1.92567556273847E-02 9.06273323356485E-03 9.35852112916594E-03 -4.08949961063815E-02 -5.19154162775680E-03 -5.19154162775680E-03 4.39424392541946E-02 9.35852112916594E-03 9.06273323356485E-03 -4.08949961063815E-02 Scale of Primitive Cell (acell) [bohr] 1.18280731053241E+01 1.18280731053241E+01 2.99697798268456E+01 Real space primitive translations (rprimd) [bohr] 1.02431113092107E+01 -5.91403655266206E+00 0.00000000000000E+00 1.02431113092107E+01 5.91403655266206E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697798268456E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102671829974E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278128848533E+01 1.18278128848533E+01 2.99697798268456E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.27753569149647E-06 0.00000000000000E+00 1.69858464822427E-06 0.00000000000000E+00 -4.95509416076011E-05 0.00000000000000E+00 1.69858464822427E-06 0.00000000000000E+00 6.57390705935016E-06 Total energy (etotal) [Ha]= -8.68409558753105E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.22496E-03 Relative =-2.56214E-05 --- Iteration: (149/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840980198116 -8.684E+01 2.720E-07 1.448E-03 1.874E-03 2.351E-03 ETOT 2 -86.840976843235 3.355E-06 5.050E-08 1.994E-04 1.397E-03 1.131E-03 ETOT 3 -86.840976383991 4.592E-07 2.504E-08 2.615E-05 2.877E-04 1.284E-03 ETOT 4 -86.840976279992 1.040E-07 1.771E-08 1.602E-05 1.274E-04 1.332E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.274E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.70829841E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.02801778E-05 sigma(3 1)= 1.80438822E-06 sigma(3 3)= -3.60615762E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89965035 2 1.20000 2.63206977 3 1.90363 0.91369136 4 1.20000 2.59262819 5 1.90363 0.91369136 6 1.20000 2.59262819 7 1.90363 0.91258098 8 1.20000 2.62423804 9 1.41465 4.67972121 10 1.50737 2.82348499 11 1.41465 4.67972121 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810575013005836 Compensation charge over fine fft grid = 1.810516571748097 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79076 0.00000 -0.00005 0.00045 0.00000 0.01205 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66874 0.00000 0.00000 -0.00061 0.01205 0.00000 -0.01405 0.00010 0.00000 19.53602 0.01711 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62312 Atom # 11 0.64665 -1.86287 0.00266 0.00209 0.00076 -0.01887 -0.01490 -0.00543 -1.86287 5.43621 -0.00718 -0.00568 -0.00208 0.05137 0.04061 0.01488 0.00266 -0.00718 -0.36435 -0.00114 -0.00098 1.26578 0.00607 0.00524 0.00209 -0.00568 -0.00114 -0.36185 0.00026 0.00607 1.25235 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00156 1.25168 -0.01887 0.05137 1.26578 0.00607 0.00524 -1.85599 -0.03086 -0.02693 -0.01490 0.04061 0.00607 1.25235 -0.00156 -0.03086 -1.78688 0.00875 -0.00543 0.01488 0.00524 -0.00156 1.25168 -0.02693 0.00875 -1.78477 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01656 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27294 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01656 -0.00004 0.00000 0.45492 0.10463 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10463 0.97732 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00902 0.00371 0.00684 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03759 -0.02735 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03759 1.88957 0.01713 -0.00376 0.05859 0.00963 0.00843 0.00371 -0.02735 0.01713 1.89975 0.08641 0.00950 0.03559 0.00086 0.00684 -0.01017 -0.00376 0.08641 1.74692 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05859 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47687679386798E+00 -2.29638516095765E-15 -1.89653392970383E-01 6.98605735862894E+00 -2.77613105365492E-15 4.13550130979260E-01 8.73349174149444E+00 -3.19947602160854E+00 3.94696972764034E-01 1.20907759558695E+01 -2.96701744347039E+00 -3.24468524526153E-01 8.73349174149443E+00 3.19947602160853E+00 3.94696972764037E-01 1.20907759558695E+01 2.96701744347039E+00 -3.24468524526154E-01 1.37759365478400E+01 -1.03115641731285E-16 -3.22944369816413E-01 1.71595302832923E+01 5.68679444154873E-15 -4.40764454210329E-01 8.34888125789446E+00 -2.16933908263313E+00 3.92328101219344E+00 7.80763682344763E+00 1.32182836009283E-15 3.04221026426132E+00 8.34888125789446E+00 2.16933908263313E+00 3.92328101219345E+00 Reduced coordinates (xred) 1.69717902331644E-01 1.69717902331644E-01 -6.32815788601139E-03 3.41012658995035E-01 3.41012658995035E-01 1.37989122241864E-02 6.96809383745668E-01 1.55812084470475E-01 1.31698395776742E-02 8.41036440972405E-01 3.39345410010130E-01 -1.08265294919522E-02 1.55812084470476E-01 6.96809383745666E-01 1.31698395776743E-02 3.39345410010130E-01 8.41036440972405E-01 -1.08265294919522E-02 6.72449210071726E-01 6.72449210071726E-01 -1.07756730770214E-02 8.37613656547438E-01 8.37613656547439E-01 -1.47069715605888E-02 5.90942679585037E-01 2.24130558790766E-01 1.30907975267428E-01 3.81116680976401E-01 3.81116680976401E-01 1.01509319570657E-01 2.24130558790766E-01 5.90942679585038E-01 1.30907975267428E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33151E-03 6.68194E-04 (free atoms) 4.86949988079276E-04 1.20978926519958E-20 -7.65883469165045E-04 -7.63431166432190E-05 -7.08474288946470E-21 7.93403991345385E-04 3.28273757511836E-04 -4.54209059933397E-05 -1.33151102572010E-03 3.51278606805386E-05 -8.29168820876501E-05 1.15502514862629E-03 3.28273757511836E-04 4.54209059933397E-05 -1.33151102572010E-03 3.51278606805386E-05 8.29168820876501E-05 1.15502514862629E-03 8.11563502139580E-04 1.36298780727421E-20 -6.12308028736544E-04 -6.43027077175903E-04 -2.56302060185263E-20 -5.43541895861202E-05 -9.70951678293351E-04 -4.83049814239114E-05 1.00799680507462E-03 6.35956823802220E-04 2.55335878854607E-20 -1.02388015981930E-03 -9.70951678293351E-04 4.83049814239114E-05 1.00799680507462E-03 Reduced forces (fred) -4.98788015308697E-03 -4.98788015308697E-03 2.29533461654242E-02 7.81990606122620E-04 7.81990606122620E-04 -2.37781296967194E-02 -3.63116351486289E-03 -3.09392201735403E-03 3.99050700620964E-02 -8.50191585189898E-04 1.30554811812104E-04 -3.46158301276465E-02 -3.09392201735403E-03 -3.63116351486289E-03 3.99050700620964E-02 1.30554811812104E-04 -8.50191585189897E-04 -3.46158301276465E-02 -8.31293065897508E-03 -8.31293065897508E-03 1.83507265913187E-02 6.58659425949313E-03 6.58659425949313E-03 1.62898218768377E-03 9.65988331300478E-03 1.02312378465565E-02 -3.02094254962090E-02 -6.51417290752023E-03 -6.51417290752023E-03 3.06854458758109E-02 1.02312378465565E-02 9.65988331300478E-03 -3.02094254962090E-02 Scale of Primitive Cell (acell) [bohr] 1.18280665204617E+01 1.18280665204617E+01 2.99697631422279E+01 Real space primitive translations (rprimd) [bohr] 1.02431056067198E+01 -5.91403326023083E+00 0.00000000000000E+00 1.02431056067198E+01 5.91403326023083E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697631422279E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102065396500E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278063001358E+01 1.18278063001358E+01 2.99697631422279E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.70829840779222E-06 0.00000000000000E+00 1.80438822187472E-06 0.00000000000000E+00 -6.02801778496637E-05 0.00000000000000E+00 1.80438822187472E-06 0.00000000000000E+00 -3.60615762363032E-06 Total energy (etotal) [Ha]= -8.68409762799918E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.04047E-05 Relative =-2.34966E-07 --- Iteration: (150/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977594955 -8.684E+01 9.697E-09 4.780E-04 8.126E-04 1.577E-03 ETOT 2 -86.840976662792 9.322E-07 1.325E-09 1.084E-04 8.090E-04 1.524E-03 ETOT 3 -86.840976475233 1.876E-07 1.514E-08 3.354E-06 2.346E-04 1.555E-03 ETOT 4 -86.840976476510 -1.277E-09 1.354E-09 3.309E-06 4.864E-05 1.549E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.864E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.62068934E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93344138E-05 sigma(3 1)= 1.73106752E-06 sigma(3 3)= -2.67759113E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946882 2 1.20000 2.63216998 3 1.90363 0.91384734 4 1.20000 2.59212325 5 1.90363 0.91384734 6 1.20000 2.59212325 7 1.90363 0.91214163 8 1.20000 2.62399355 9 1.41465 4.68016600 10 1.50737 2.82354772 11 1.41465 4.68016600 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810596293896712 Compensation charge over fine fft grid = 1.810559721238562 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79081 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66873 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01405 0.00010 0.00000 19.53600 0.01710 0.00354 -0.07384 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62310 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00607 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00607 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01887 0.05138 1.26586 0.00607 0.00524 -1.85637 -0.03086 -0.02692 -0.01489 0.04060 0.00607 1.25242 -0.00156 -0.03086 -1.78723 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78513 Augmentation waves occupancies Rhoij: Atom # 1 1.16787 -0.00155 0.00000 0.01667 -0.11299 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27282 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45484 0.10459 0.00000 -0.00042 -0.00015 -0.11299 0.00007 0.00000 0.10459 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00902 0.00369 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03759 -0.02734 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03759 1.88963 0.01717 -0.00375 0.05860 0.00963 0.00843 0.00369 -0.02734 0.01717 1.89985 0.08639 0.00950 0.03559 0.00086 0.00683 -0.01017 -0.00375 0.08639 1.74696 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47698313092524E+00 -2.41422327614487E-15 -1.89645519917238E-01 6.98630008338846E+00 -2.09698193566366E-15 4.13524563477147E-01 8.73334850617666E+00 -3.19981676870071E+00 3.94706721253602E-01 1.20908411217810E+01 -2.96696130552021E+00 -3.24410280003801E-01 8.73334850617665E+00 3.19981676870069E+00 3.94706721253605E-01 1.20908411217810E+01 2.96696130552021E+00 -3.24410280003802E-01 1.37760988006614E+01 -8.74329542317119E-16 -3.22794337762386E-01 1.71598476663545E+01 8.31114511624168E-15 -4.41151234784616E-01 8.34858521007041E+00 -2.16940980088769E+00 3.92325453678721E+00 7.80760292212135E+00 4.85678445505313E-16 3.04238621313237E+00 8.34858521007041E+00 2.16940980088769E+00 3.92325453678722E+00 Reduced coordinates (xred) 1.69723019519482E-01 1.69723019519481E-01 -6.32789244664042E-03 3.41024359559193E-01 3.41024359559193E-01 1.37980531407717E-02 6.96830898630826E-01 1.55776216888786E-01 1.31701591535031E-02 8.41034511668938E-01 3.39353190225331E-01 -1.08245813628733E-02 1.55776216888787E-01 6.96830898630824E-01 1.31701591535033E-02 3.39353190225331E-01 8.41034511668939E-01 -1.08245813628734E-02 6.72456839048506E-01 6.72456839048506E-01 -1.07706623000443E-02 8.37628786439644E-01 8.37628786439645E-01 -1.47198708814103E-02 5.90933951530155E-01 2.24110031839290E-01 1.30907035190801E-01 3.81114861146577E-01 3.81114861146577E-01 1.01515146501984E-01 2.24110031839290E-01 5.90933951530155E-01 1.30907035190801E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54932E-03 7.64273E-04 (free atoms) 4.88585892007523E-04 -2.06554802640667E-21 -9.96854400097804E-04 -7.76676073373394E-05 -4.52817465629438E-21 9.96928928395331E-04 3.46048694722532E-04 -4.14944388212495E-05 -1.54931885202167E-03 2.89065485756004E-06 -8.84227266303751E-05 1.38868341765476E-03 3.46048694722532E-04 4.14944388212495E-05 -1.54931885202167E-03 2.89065485756004E-06 8.84227266303751E-05 1.38868341765476E-03 9.22905135231136E-04 3.09531302369930E-20 -8.31605812482866E-04 -7.67749528579162E-04 4.17717951273183E-21 1.04087698208855E-04 -9.34485370647690E-04 -3.00668083200371E-05 1.11361474347363E-03 6.05018150813039E-04 -1.84212858965114E-20 -1.17851503223695E-03 -9.34485370647690E-04 3.00668083200372E-05 1.11361474347363E-03 Reduced forces (fred) -5.00463905641044E-03 -5.00463905641044E-03 2.98755031920151E-02 7.95557848593003E-04 7.95557848593003E-04 -2.98777367884064E-02 -3.79001445719882E-03 -3.29921526211353E-03 4.64327391286845E-02 -5.52544468440180E-04 4.93325876845952E-04 -4.16185311242774E-02 -3.29921526211353E-03 -3.79001445719882E-03 4.64327391286845E-02 4.93325876845952E-04 -5.52544468440180E-04 -4.16185311242774E-02 -9.45341885776018E-03 -9.45341885776018E-03 2.49230400175719E-02 7.86414290531503E-03 7.86414290531503E-03 -3.11948501183629E-03 9.39422030202052E-03 9.74985266484936E-03 -3.33747845423136E-02 -6.19726749570070E-03 -6.19726749570070E-03 3.53198316664685E-02 9.74985266484936E-03 9.39422030202052E-03 -3.33747845423136E-02 Scale of Primitive Cell (acell) [bohr] 1.18280716411074E+01 1.18280716411074E+01 2.99697761168371E+01 Real space primitive translations (rprimd) [bohr] 1.02431100411990E+01 -5.91403582055370E+00 0.00000000000000E+00 1.02431100411990E+01 5.91403582055370E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697761168371E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102536982752E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278114206688E+01 1.18278114206688E+01 2.99697761168371E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.62068933529323E-06 0.00000000000000E+00 1.73106752051431E-06 0.00000000000000E+00 -5.93344138216777E-05 0.00000000000000E+00 1.73106752051431E-06 0.00000000000000E+00 -2.67759112876806E-06 Total energy (etotal) [Ha]= -8.68409764765102E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.96518E-07 Relative =-2.26297E-09 --- Iteration: (151/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977277483 -8.684E+01 6.868E-09 2.595E-04 1.016E-03 1.283E-03 ETOT 2 -86.840976545759 7.317E-07 8.764E-10 1.305E-05 7.119E-04 1.302E-03 ETOT 3 -86.840976506760 3.900E-08 1.216E-09 1.888E-06 1.627E-04 1.413E-03 ETOT 4 -86.840976499717 7.043E-09 1.229E-09 2.409E-07 5.609E-05 1.452E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.609E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.92812938E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.97562438E-05 sigma(3 1)= 1.68751539E-06 sigma(3 3)= -3.03709854E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941532 2 1.20000 2.63209930 3 1.90363 0.91420107 4 1.20000 2.59135160 5 1.90363 0.91420107 6 1.20000 2.59135160 7 1.90363 0.91255970 8 1.20000 2.62173235 9 1.41465 4.68099988 10 1.50737 2.82358244 11 1.41465 4.68099988 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810594750236414 Compensation charge over fine fft grid = 1.810569163190229 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79091 0.00000 -0.00005 0.00045 0.00000 0.01210 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66898 0.00000 0.00000 -0.00061 0.01210 0.00000 -0.01405 0.00010 0.00000 19.53626 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62335 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43625 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26584 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25173 -0.01888 0.05139 1.26584 0.00606 0.00524 -1.85631 -0.03085 -0.02691 -0.01489 0.04060 0.00606 1.25240 -0.00156 -0.03085 -1.78712 0.00876 -0.00543 0.01486 0.00524 -0.00156 1.25173 -0.02691 0.00876 -1.78504 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01665 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01665 -0.00004 0.00000 0.45482 0.10459 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10459 0.97709 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00368 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01723 -0.00373 0.05861 0.00963 0.00842 0.00368 -0.02733 0.01723 1.89990 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08638 1.74696 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47707411038424E+00 3.47429449673086E-16 -1.89698423811900E-01 6.98657260565427E+00 -1.90344743052835E-16 4.13574303585254E-01 8.73323793232208E+00 -3.20013691720665E+00 3.94739618395664E-01 1.20908588153462E+01 -2.96687717541582E+00 -3.24455582741214E-01 8.73323793232208E+00 3.20013691720665E+00 3.94739618395664E-01 1.20908588153462E+01 2.96687717541583E+00 -3.24455582741214E-01 1.37763024423490E+01 6.72309328779489E-16 -3.22744044781239E-01 1.71601615241094E+01 -3.74011679639110E-16 -4.41507297921309E-01 8.34831514313567E+00 -2.16946115142483E+00 3.92328450040027E+00 7.80755004645320E+00 4.76578140243487E-16 3.04267000147928E+00 8.34831514313567E+00 2.16946115142483E+00 3.92328450040027E+00 Reduced coordinates (xred) 1.69727299197317E-01 1.69727299197317E-01 -6.32965167172928E-03 3.41037338106267E-01 3.41037338106267E-01 1.37996996994998E-02 6.96851905620708E-01 1.55743604537563E-01 1.31712443111989E-02 8.41027463185026E-01 3.39360844085196E-01 -1.08260826865710E-02 1.55743604537563E-01 6.96851905620708E-01 1.31712443111989E-02 3.39360844085196E-01 8.41027463185027E-01 -1.08260826865710E-02 6.72466140276457E-01 6.72466140276457E-01 -1.07689739405314E-02 8.37643310672762E-01 8.37643310672762E-01 -1.47317376191767E-02 5.90924548396778E-01 2.24092294563694E-01 1.30907910554132E-01 3.81111917854965E-01 3.81111917854965E-01 1.01524519151939E-01 2.24092294563694E-01 5.90924548396778E-01 1.30907910554132E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45246E-03 7.51643E-04 (free atoms) 4.94994922208154E-04 7.74726231619530E-21 -9.16967070293524E-04 -1.27951976885837E-04 6.14321426565275E-21 9.25568288832424E-04 4.42870743646738E-04 1.30411458427739E-04 -1.45246370453282E-03 7.40227935031619E-06 -1.23878710302311E-04 1.32655906325120E-03 4.42870743646738E-04 -1.30411458427739E-04 -1.45246370453282E-03 7.40227935031619E-06 1.23878710302311E-04 1.32655906325120E-03 8.61268776419032E-04 3.02324459833793E-20 -7.69863528559710E-04 -8.80426702654926E-04 -2.87724266647596E-20 1.83421804850982E-05 -9.15536161500794E-04 -8.01571766679225E-05 1.15017416853327E-03 5.82641257921057E-04 -1.14565313595873E-22 -1.30561892496759E-03 -9.15536161500794E-04 8.01571766679224E-05 1.15017416853327E-03 Reduced forces (fred) -5.07029227743950E-03 -5.07029227743950E-03 2.74813239248242E-02 1.31062742501137E-03 1.31062742501137E-03 -2.77391007637897E-02 -3.76511930347929E-03 -5.30763684278144E-03 4.35300534189735E-02 -8.08446260519163E-04 6.56801392495344E-04 -3.97567159210506E-02 -5.30763684278144E-03 -3.76511930347929E-03 4.35300534189735E-02 6.56801392495344E-04 -8.08446260519163E-04 -3.97567159210506E-02 -8.82207923749333E-03 -8.82207923749333E-03 2.30726595225335E-02 9.01831617061637E-03 9.01831617061637E-03 -5.49711565146192E-04 8.90389369821188E-03 9.85199942758475E-03 -3.44704950912907E-02 -5.96806419220699E-03 -5.96806419220699E-03 3.91291440683139E-02 9.85199942758475E-03 8.90389369821188E-03 -3.44704950912907E-02 Scale of Primitive Cell (acell) [bohr] 1.18280828839657E+01 1.18280828839657E+01 2.99698046038091E+01 Real space primitive translations (rprimd) [bohr] 1.02431197775143E+01 -5.91404144198285E+00 0.00000000000000E+00 1.02431197775143E+01 5.91404144198285E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698046038091E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103572396058E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278226632798E+01 1.18278226632798E+01 2.99698046038091E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.92812938241689E-06 0.00000000000000E+00 1.68751538754325E-06 0.00000000000000E+00 -5.97562437702171E-05 0.00000000000000E+00 1.68751538754325E-06 0.00000000000000E+00 -3.03709853678502E-06 Total energy (etotal) [Ha]= -8.68409764997172E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.32070E-08 Relative =-2.67235E-10 --- Iteration: (152/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976556882 -8.684E+01 6.174E-10 1.536E-05 3.772E-04 1.734E-03 ETOT 2 -86.840976510178 4.670E-08 2.466E-11 3.369E-06 2.233E-04 1.561E-03 ETOT 3 -86.840976503442 6.736E-09 1.993E-10 2.274E-07 5.150E-05 1.562E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.150E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.47443030E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92780412E-05 sigma(3 1)= 1.70080352E-06 sigma(3 3)= -2.60198231E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89942472 2 1.20000 2.63211121 3 1.90363 0.91419666 4 1.20000 2.59137302 5 1.90363 0.91419666 6 1.20000 2.59137302 7 1.90363 0.91256881 8 1.20000 2.62170907 9 1.41465 4.68103247 10 1.50737 2.82356959 11 1.41465 4.68103247 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810583476206424 Compensation charge over fine fft grid = 1.810596191933531 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79084 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66877 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01405 0.00010 0.00000 19.53605 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62314 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26589 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01888 0.05138 1.26589 0.00606 0.00524 -1.85652 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25244 -0.00157 -0.03084 -1.78734 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25177 -0.02691 0.00876 -1.78525 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01667 -0.11299 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27274 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45483 0.10460 0.00000 -0.00042 -0.00015 -0.11299 0.00007 0.00000 0.10460 0.97708 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00368 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01722 -0.00373 0.05861 0.00963 0.00842 0.00368 -0.02733 0.01722 1.89991 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08638 1.74699 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47704868189044E+00 -1.52531828703766E-15 -1.89688715349673E-01 6.98650063252895E+00 -2.44432812514149E-15 4.13592238087642E-01 8.73326242776686E+00 -3.20006631314057E+00 3.94744782653070E-01 1.20908579777417E+01 -2.96689328548821E+00 -3.24476324940125E-01 8.73326242776685E+00 3.20006631314056E+00 3.94744782653073E-01 1.20908579777417E+01 2.96689328548821E+00 -3.24476324940125E-01 1.37762582057653E+01 -1.47181587402367E-16 -3.22771877750656E-01 1.71601128485803E+01 5.67793506932689E-15 -4.41407292623714E-01 8.34836844035318E+00 -2.16945155627677E+00 3.92327785095799E+00 7.80759175136854E+00 8.18038762462425E-16 3.04261515798173E+00 8.34836844035318E+00 2.16945155627677E+00 3.92327785095800E+00 Reduced coordinates (xred) 1.69726049583953E-01 1.69726049583953E-01 -6.32932741829562E-03 3.41033808054199E-01 3.41033808054198E-01 1.38002974383414E-02 6.96847097785900E-01 1.55750761752229E-01 1.31714159773265E-02 8.41028742863123E-01 3.39359424452955E-01 -1.08267742561570E-02 1.55750761752229E-01 6.96847097785899E-01 1.31714159773266E-02 3.39359424452955E-01 8.41028742863124E-01 -1.08267742561570E-02 6.72463947798917E-01 6.72463947798917E-01 -1.07699021100757E-02 8.37640893374221E-01 8.37640893374222E-01 -1.47284000246867E-02 5.90926309662873E-01 2.24095696346037E-01 1.30907682230255E-01 3.81113934822324E-01 3.81113934822324E-01 1.01522684189388E-01 2.24095696346036E-01 5.90926309662874E-01 1.30907682230256E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56219E-03 7.81677E-04 (free atoms) 4.94222591913338E-04 1.73590140509052E-20 -9.86185646988593E-04 -1.24773471865054E-04 -5.29812069468939E-21 9.94667889593951E-04 4.35466683157897E-04 1.23589418261273E-04 -1.56218631803253E-03 1.44195959700428E-05 -1.27690550274272E-04 1.39592935042381E-03 4.35466683157897E-04 -1.23589418261273E-04 -1.56218631803253E-03 1.44195959700428E-05 1.27690550274272E-04 1.39592935042381E-03 8.61421840620139E-04 -5.62592382037674E-21 -8.51686053105009E-04 -8.69444229878565E-04 3.38655906860499E-20 1.20710688209667E-04 -9.14718402912733E-04 -9.65580835990663E-05 1.17801207953570E-03 5.68237516779729E-04 1.77287626248086E-21 -1.30101710156397E-03 -9.14718402912733E-04 9.65580835990663E-05 1.17801207953570E-03 Reduced forces (fred) -5.06238145524841E-03 -5.06238145524841E-03 2.95557926001443E-02 1.27806968036655E-03 1.27806968036656E-03 -2.98100037661592E-02 -3.72962463714996E-03 -5.19145059197930E-03 4.68184210138750E-02 -9.02868899238864E-04 6.07465587349312E-04 -4.18357319350213E-02 -5.19145059197930E-03 -3.72962463714996E-03 4.68184210138750E-02 6.07465587349312E-04 -9.02868899238864E-04 -4.18357319350213E-02 -8.82364752735952E-03 -8.82364752735952E-03 2.55248658534759E-02 8.90582182548582E-03 8.90582182548582E-03 -3.61767591755153E-03 8.79852208945055E-03 9.94061916167155E-03 -3.53047935847971E-02 -5.82052523334773E-03 -5.82052523334773E-03 3.89912302419772E-02 9.94061916167155E-03 8.79852208945055E-03 -3.53047935847971E-02 Scale of Primitive Cell (acell) [bohr] 1.18280834669760E+01 1.18280834669760E+01 2.99698060810311E+01 Real space primitive translations (rprimd) [bohr] 1.02431202824012E+01 -5.91404173348799E+00 0.00000000000000E+00 1.02431202824012E+01 5.91404173348799E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698060810311E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103626088560E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278232462772E+01 1.18278232462772E+01 2.99698060810311E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.47443030469956E-06 0.00000000000000E+00 1.70080351902130E-06 0.00000000000000E+00 -5.92780411960517E-05 0.00000000000000E+00 1.70080351902130E-06 0.00000000000000E+00 -2.60198230748115E-06 Total energy (etotal) [Ha]= -8.68409765034418E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.72459E-09 Relative =-4.28898E-11 --- Iteration: (153/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976560045 -8.684E+01 3.677E-10 1.607E-05 3.951E-04 1.301E-03 ETOT 2 -86.840976504601 5.544E-08 3.222E-11 1.676E-06 2.361E-04 1.439E-03 ETOT 3 -86.840976500229 4.372E-09 1.415E-10 2.133E-07 5.957E-05 1.456E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.957E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.65194208E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94747785E-05 sigma(3 1)= 1.68572868E-06 sigma(3 3)= -2.79035334E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941393 2 1.20000 2.63209867 3 1.90363 0.91420195 4 1.20000 2.59136812 5 1.90363 0.91420195 6 1.20000 2.59136812 7 1.90363 0.91255749 8 1.20000 2.62172715 9 1.41465 4.68099480 10 1.50737 2.82359137 11 1.41465 4.68099480 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810593792677110 Compensation charge over fine fft grid = 1.810570812966396 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79086 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66877 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01405 0.00010 0.00000 19.53604 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62314 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43626 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01888 0.05139 1.26586 0.00606 0.00524 -1.85636 -0.03085 -0.02691 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03085 -1.78717 0.00876 -0.00543 0.01486 0.00524 -0.00156 1.25174 -0.02691 0.00876 -1.78509 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01665 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01665 -0.00004 0.00000 0.45482 0.10459 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10459 0.97709 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00904 0.00367 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01723 -0.00373 0.05861 0.00963 0.00842 0.00367 -0.02733 0.01723 1.89990 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08638 1.74696 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47707481452621E+00 -2.30032180819166E-16 -1.89697419932414E-01 6.98657268551208E+00 8.47007043917719E-16 4.13575148992321E-01 8.73323656630865E+00 -3.20014014453595E+00 3.94740377288588E-01 1.20908607532375E+01 -2.96687707689779E+00 -3.24454728901188E-01 8.73323656630865E+00 3.20014014453595E+00 3.94740377288588E-01 1.20908607532375E+01 2.96687707689779E+00 -3.24454728901188E-01 1.37763027993273E+01 1.12137799029417E-15 -3.22740792956664E-01 1.71601667892490E+01 1.85602708075234E-15 -4.41510336352275E-01 8.34831113666483E+00 -2.16946205165299E+00 3.92328222262338E+00 7.80755209507049E+00 9.22398682118116E-16 3.04266942352318E+00 8.34831113666484E+00 2.16946205165299E+00 3.92328222262339E+00 Reduced coordinates (xred) 1.69727331066640E-01 1.69727331066640E-01 -6.32961808205338E-03 3.41037336976782E-01 3.41037336976782E-01 1.37997277046909E-02 6.96852101521206E-01 1.55743262708903E-01 1.31712694389445E-02 8.41027537052130E-01 3.39360942006243E-01 -1.08260540369625E-02 1.55743262708903E-01 6.96852101521207E-01 1.31712694389445E-02 3.39360942006243E-01 8.41027537052130E-01 -1.08260540369625E-02 6.72466147788173E-01 6.72466147788173E-01 -1.07688652784132E-02 8.37643555332733E-01 8.37643555332733E-01 -1.47318387850741E-02 5.90924420225827E-01 2.24092019581844E-01 1.30907832621883E-01 3.81112012236250E-01 3.81112012236250E-01 1.01524498370641E-01 2.24092019581844E-01 5.90924420225827E-01 1.30907832621883E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45558E-03 7.53155E-04 (free atoms) 4.97813023898944E-04 -1.25147100196071E-20 -9.25004648003068E-04 -1.23712470473331E-04 -4.77792231596529E-21 9.26137613435335E-04 4.36120492834574E-04 1.26362553970420E-04 -1.45558029066404E-03 6.94191803008035E-06 -1.19386120918433E-04 1.34006466528888E-03 4.36120492834574E-04 -1.26362553970420E-04 -1.45558029066404E-03 6.94191803008035E-06 1.19386120918433E-04 1.34006466528888E-03 8.67845346979794E-04 3.32665670426247E-21 -7.78294271157565E-04 -8.74030731512381E-04 -3.00010920440883E-21 2.12323525654497E-05 -9.19350166471376E-04 -7.21461041228614E-05 1.14364073709046E-03 5.84660342320415E-04 4.34194626043016E-20 -1.30032127027073E-03 -9.19350166471376E-04 7.21461041228614E-05 1.14364073709046E-03 Reduced forces (fred) -5.09915850577575E-03 -5.09915850577575E-03 2.77222089669506E-02 1.26720167171174E-03 1.26720167171174E-03 -2.77561637200791E-02 -3.71992111947668E-03 -5.21454790330233E-03 4.36234575394582E-02 -7.77161376033973E-04 6.34947578201845E-04 -4.01614767672408E-02 -5.21454790330233E-03 -3.71992111947668E-03 4.36234575394582E-02 6.34947578201845E-04 -7.77161376033973E-04 -4.01614767672408E-02 -8.88944396852152E-03 -8.88944396852152E-03 2.33253275747204E-02 8.95280160409281E-03 8.95280160409281E-03 -6.36329467046542E-04 8.99033895552023E-03 9.84368906742082E-03 -3.42746899328380E-02 -5.98874600383718E-03 -5.98874600383718E-03 3.89703749666956E-02 9.84368906742082E-03 8.99033895552023E-03 -3.42746899328380E-02 Scale of Primitive Cell (acell) [bohr] 1.18280830583364E+01 1.18280830583364E+01 2.99698050456268E+01 Real space primitive translations (rprimd) [bohr] 1.02431199285193E+01 -5.91404152916821E+00 0.00000000000000E+00 1.02431199285193E+01 5.91404152916821E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698050456268E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103588454780E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278228376467E+01 1.18278228376467E+01 2.99698050456268E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.65194208052992E-06 0.00000000000000E+00 1.68572868133763E-06 0.00000000000000E+00 -5.94747784888320E-05 0.00000000000000E+00 1.68572868133763E-06 0.00000000000000E+00 -2.79035334271946E-06 Total energy (etotal) [Ha]= -8.68409765002286E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.21324E-09 Relative = 3.70015E-11 --- Iteration: (154/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976509883 -8.684E+01 2.494E-10 3.121E-06 1.749E-04 1.630E-03 ETOT 2 -86.840976502515 7.368E-09 3.272E-11 1.883E-06 1.078E-04 1.523E-03 ETOT 3 -86.840976499379 3.135E-09 6.317E-11 1.093E-07 2.199E-05 1.533E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 2.199E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.56540792E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93855236E-05 sigma(3 1)= 1.69189537E-06 sigma(3 3)= -2.69276732E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89940744 2 1.20000 2.63210454 3 1.90363 0.91420018 4 1.20000 2.59136672 5 1.90363 0.91420018 6 1.20000 2.59136672 7 1.90363 0.91256039 8 1.20000 2.62171925 9 1.41465 4.68101237 10 1.50737 2.82358407 11 1.41465 4.68101237 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810591711238448 Compensation charge over fine fft grid = 1.810580014302055 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66886 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01405 0.00010 0.00000 19.53614 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62323 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26587 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25176 -0.01888 0.05138 1.26587 0.00606 0.00524 -1.85645 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25242 -0.00156 -0.03084 -1.78726 0.00876 -0.00543 0.01486 0.00524 -0.00156 1.25176 -0.02691 0.00876 -1.78518 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01666 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27271 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45482 0.10459 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10459 0.97707 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00367 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88968 0.01723 -0.00373 0.05861 0.00963 0.00842 0.00367 -0.02733 0.01723 1.89991 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00373 0.08638 1.74698 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47707282156228E+00 -5.81226709157169E-16 -1.89697550487341E-01 6.98657235508011E+00 2.28125599258466E-15 4.13574423611876E-01 8.73324134325676E+00 -3.20012673946447E+00 3.94740449722455E-01 1.20908559572585E+01 -2.96687705547008E+00 -3.24458965846732E-01 8.73324134325676E+00 3.20012673946448E+00 3.94740449722456E-01 1.20908559572585E+01 2.96687705547008E+00 -3.24458965846732E-01 1.37762966126278E+01 2.56901780490082E-15 -3.22751703266853E-01 1.71601564837492E+01 4.70822692623613E-15 -4.41500997337342E-01 8.34832276744251E+00 -2.16945799760824E+00 3.92328796780089E+00 7.80754861729655E+00 1.31329823479766E-15 3.04266878013577E+00 8.34832276744252E+00 2.16945799760824E+00 3.92328796780090E+00 Reduced coordinates (xred) 1.69727232315771E-01 1.69727232315771E-01 -6.32962238352961E-03 3.41037317897998E-01 3.41037317897999E-01 1.37997033816405E-02 6.96851195347362E-01 1.55744627866164E-01 1.31712717419328E-02 8.41027293859916E-01 3.39360706775683E-01 -1.08261953171472E-02 1.55744627866164E-01 6.96851195347362E-01 1.31712717419329E-02 3.39360706775683E-01 8.41027293859915E-01 -1.08261953171472E-02 6.72465839979694E-01 6.72465839979694E-01 -1.07692292286953E-02 8.37643045043749E-01 8.37643045043750E-01 -1.47315270435375E-02 5.90924640104138E-01 2.24092928127357E-01 1.30908023188639E-01 3.81111839178900E-01 3.81111839178900E-01 1.01524476024793E-01 2.24092928127357E-01 5.90924640104138E-01 1.30908023188640E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53310E-03 7.77270E-04 (free atoms) 4.94656017125389E-04 -1.35075150262294E-20 -9.75858978957365E-04 -1.28457713477915E-04 9.92596655364995E-21 9.84156683582430E-04 4.40963872079395E-04 1.35850164518560E-04 -1.53309679264487E-03 1.20008563604417E-05 -1.27011268400503E-04 1.38820459386617E-03 4.40963872079395E-04 -1.35850164518560E-04 -1.53309679264487E-03 1.20008563604417E-05 1.27011268400503E-04 1.38820459386617E-03 8.60802550855893E-04 -4.46705811338871E-20 -8.36600414947264E-04 -8.78980492398182E-04 1.13950622895983E-20 9.17288752523254E-05 -9.16104288844620E-04 -8.90609530202945E-05 1.17275129083276E-03 5.78258758704383E-04 3.43303845085421E-20 -1.31914434903824E-03 -9.16104288844620E-04 8.90609530202945E-05 1.17275129083276E-03 Reduced forces (fred) -5.06682095059745E-03 -5.06682095059745E-03 2.92463036043016E-02 1.31580777627690E-03 1.31580777627690E-03 -2.94949841963916E-02 -3.71342234326045E-03 -5.32026938657082E-03 4.59466123889935E-02 -8.74076134496941E-04 6.28223710480908E-04 -4.16042214014101E-02 -5.32026938657082E-03 -3.71342234326045E-03 4.59466123889935E-02 6.28223710480908E-04 -8.74076134496941E-04 -4.16042214014101E-02 -8.81730383944519E-03 -8.81730383944519E-03 2.50727515538916E-02 9.00350267632674E-03 9.00350267632674E-03 -2.74909653214127E-03 8.85705599947374E-03 9.91047635816247E-03 -3.51471278572207E-02 -5.92317386634991E-03 -5.92317386634991E-03 3.95344993096145E-02 9.91047635816247E-03 8.85705599947374E-03 -3.51471278572207E-02 Scale of Primitive Cell (acell) [bohr] 1.18280831606269E+01 1.18280831606269E+01 2.99698053048086E+01 Real space primitive translations (rprimd) [bohr] 1.02431200171029E+01 -5.91404158031343E+00 0.00000000000000E+00 1.02431200171029E+01 5.91404158031343E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698053048086E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103597875247E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278229399349E+01 1.18278229399349E+01 2.99698053048086E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.56540792348601E-06 0.00000000000000E+00 1.69189536703608E-06 0.00000000000000E+00 -5.93855236059657E-05 0.00000000000000E+00 1.69189536703608E-06 0.00000000000000E+00 -2.69276731979344E-06 Total energy (etotal) [Ha]= -8.68409764993794E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.49127E-10 Relative = 9.77795E-12 --- Iteration: (155/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976503235 -8.684E+01 1.839E-10 3.770E-06 1.290E-04 1.455E-03 ETOT 2 -86.840976493674 9.561E-09 1.055E-11 6.485E-07 8.173E-05 1.465E-03 ETOT 3 -86.840976492611 1.063E-09 6.740E-11 6.365E-08 2.344E-05 1.489E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 2.344E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.64324577E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94535657E-05 sigma(3 1)= 1.69364817E-06 sigma(3 3)= -2.76321350E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89939197 2 1.20000 2.63209499 3 1.90363 0.91420163 4 1.20000 2.59136560 5 1.90363 0.91420163 6 1.20000 2.59136560 7 1.90363 0.91256361 8 1.20000 2.62172540 9 1.41465 4.68102005 10 1.50737 2.82357022 11 1.41465 4.68102005 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810581001909020 Compensation charge over fine fft grid = 1.810581876983488 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66876 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01405 0.00010 0.00000 19.53604 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62314 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26587 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01888 0.05138 1.26587 0.00606 0.00524 -1.85643 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25242 -0.00156 -0.03084 -1.78724 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78516 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01665 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27268 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01665 -0.00004 0.00000 0.45481 0.10459 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10459 0.97706 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00368 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88968 0.01723 -0.00373 0.05861 0.00963 0.00843 0.00368 -0.02733 0.01723 1.89990 0.08637 0.00950 0.03559 0.00085 0.00682 -0.01017 -0.00373 0.08637 1.74697 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47708004409737E+00 2.35019386893420E-16 -1.89701879892354E-01 6.98661740361768E+00 6.00625193601732E-16 4.13559689321588E-01 8.73324617129147E+00 -3.20011162767808E+00 3.94739641256243E-01 1.20908373823466E+01 -2.96686581359597E+00 -3.24457976708460E-01 8.73324617129147E+00 3.20011162767808E+00 3.94739641256243E-01 1.20908373823466E+01 2.96686581359597E+00 -3.24457976708460E-01 1.37762925526119E+01 1.32999450435959E-16 -3.22776368409364E-01 1.71601518290888E+01 3.14349868335130E-16 -4.41530857705576E-01 8.34833621924868E+00 -2.16944683954858E+00 3.92331197964659E+00 7.80750831178916E+00 7.47525532422733E-16 3.04269424380495E+00 8.34833621924868E+00 2.16944683954858E+00 3.92331197964659E+00 Reduced coordinates (xred) 1.69727580672298E-01 1.69727580672298E-01 -6.32976668583402E-03 3.41039508426626E-01 3.41039508426626E-01 1.37992114024230E-02 6.96850136160803E-01 1.55746137304449E-01 1.31712444400639E-02 8.41025415912663E-01 3.39360742117577E-01 -1.08261620448237E-02 1.55746137304449E-01 6.96850136160803E-01 1.31712444400639E-02 3.39360742117577E-01 8.41025415912663E-01 -1.08261620448237E-02 6.72465625160953E-01 6.72465625160953E-01 -1.07700519620123E-02 8.37642797112146E-01 8.37642797112146E-01 -1.47325230274912E-02 5.90924338758472E-01 2.24094522563039E-01 1.30908821151336E-01 3.81109862307708E-01 3.81109862307708E-01 1.01525323157284E-01 2.24094522563039E-01 5.90924338758472E-01 1.30908821151336E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48871E-03 7.62983E-04 (free atoms) 4.96382767588726E-04 -1.15530459431084E-20 -9.39665683419868E-04 -1.36460704203607E-04 6.54650493933448E-21 9.48831153866770E-04 4.33884940652999E-04 1.29838816584698E-04 -1.48871206353665E-03 1.53367211362720E-05 -1.29050886403698E-04 1.35224575084024E-03 4.33884940652999E-04 -1.29838816584698E-04 -1.48871206353665E-03 1.53367211362720E-05 1.29050886403698E-04 1.35224575084024E-03 8.61826493463919E-04 -2.86782554320397E-20 -7.96816538195241E-04 -8.71321269595015E-04 9.80062920959396E-21 4.70414844137283E-05 -9.20526082225866E-04 -9.16227528810921E-05 1.16298311903985E-03 5.92181553619166E-04 -2.68687921217390E-20 -1.31242402935228E-03 -9.20526082225866E-04 9.16227528810922E-05 1.16298311903985E-03 Reduced forces (fred) -5.08450838861892E-03 -5.08450838861892E-03 2.81615982803947E-02 1.39778340535576E-03 1.39778340535576E-03 -2.84362856520108E-02 -3.67646345165385E-03 -5.21220780968790E-03 4.46164118028811E-02 -9.20308206203001E-04 6.06116447894849E-04 -4.05265428795252E-02 -5.21220780968790E-03 -3.67646345165385E-03 4.46164118028811E-02 6.06116447894849E-04 -9.20308206203001E-04 -4.05265428795252E-02 -8.82779242486106E-03 -8.82779242486106E-03 2.38804371041424E-02 8.92504855871342E-03 8.92504855871342E-03 -1.40982416400634E-03 8.88719858873236E-03 9.97092015602573E-03 -3.48543785126678E-02 -6.06578687569737E-03 -6.06578687569737E-03 3.93330936101039E-02 9.97092015602573E-03 8.88719858873236E-03 -3.48543785126678E-02 Scale of Primitive Cell (acell) [bohr] 1.18280834532424E+01 1.18280834532424E+01 2.99698060462333E+01 Real space primitive translations (rprimd) [bohr] 1.02431202705080E+01 -5.91404172662122E+00 0.00000000000000E+00 1.02431202705080E+01 5.91404172662122E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698060462333E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103624823766E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278232325440E+01 1.18278232325440E+01 2.99698060462333E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.64324576538611E-06 0.00000000000000E+00 1.69364816750146E-06 0.00000000000000E+00 -5.94535657230976E-05 0.00000000000000E+00 1.69364816750146E-06 0.00000000000000E+00 -2.76321350316176E-06 Total energy (etotal) [Ha]= -8.68409764926109E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.76857E-09 Relative = 7.79422E-11 --- Iteration: (156/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976602542 -8.684E+01 2.347E-09 4.050E-05 2.625E-04 1.539E-03 ETOT 2 -86.840976511327 9.122E-08 7.247E-11 3.496E-06 2.349E-04 1.513E-03 ETOT 3 -86.840976504966 6.361E-09 3.280E-10 4.634E-07 5.088E-05 1.495E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.088E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.41138057E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92388815E-05 sigma(3 1)= 1.67558734E-06 sigma(3 3)= -2.57934052E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946110 2 1.20000 2.63211305 3 1.90363 0.91420865 4 1.20000 2.59136120 5 1.90363 0.91420865 6 1.20000 2.59136120 7 1.90363 0.91287189 8 1.20000 2.62173452 9 1.41465 4.68099601 10 1.50737 2.82360824 11 1.41465 4.68099601 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810607046436851 Compensation charge over fine fft grid = 1.810584162834453 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04081 38.79079 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66870 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01405 0.00010 0.00000 19.53598 0.01711 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01711 19.62307 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26588 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25243 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25176 -0.01888 0.05139 1.26588 0.00606 0.00524 -1.85647 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25243 -0.00157 -0.03084 -1.78727 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25176 -0.02691 0.00876 -1.78518 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01667 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27279 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45485 0.10460 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10460 0.97713 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00367 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01724 -0.00372 0.05861 0.00963 0.00842 0.00367 -0.02733 0.01724 1.89992 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08638 1.74699 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47705958378189E+00 -1.73762776334934E-15 -1.89691816468892E-01 6.98647212995699E+00 3.45718178172645E-15 4.13596295518380E-01 8.73323307782859E+00 -3.20021960587474E+00 3.94736912381046E-01 1.20909108765234E+01 -2.96689475734496E+00 -3.24414360563449E-01 8.73323307782860E+00 3.20021960587475E+00 3.94736912381047E-01 1.20909108765234E+01 2.96689475734496E+00 -3.24414360563449E-01 1.37763552875208E+01 7.16475588582270E-15 -3.22622469437130E-01 1.71601828428959E+01 7.50573336119250E-15 -4.41434649016733E-01 8.34824865855532E+00 -2.16950431931808E+00 3.92316663557366E+00 7.80762109884750E+00 2.85966286179869E-15 3.04260506172396E+00 8.34824865855533E+00 2.16950431931809E+00 3.92316663557368E+00 Reduced coordinates (xred) 1.69726603270545E-01 1.69726603270544E-01 -6.32943169596867E-03 3.41032460010989E-01 3.41032460010990E-01 1.38004345728777E-02 6.96858713581873E-01 1.55736388776194E-01 1.31711550413833E-02 8.41031556146992E-01 3.39361925225068E-01 -1.08247080691245E-02 1.55736388776194E-01 6.96858713581874E-01 1.31711550413833E-02 3.39361925225067E-01 8.41031556146991E-01 -1.08247080691245E-02 6.72468771977701E-01 6.72468771977702E-01 -1.07649181809692E-02 8.37644416279549E-01 8.37644416279551E-01 -1.47293146915672E-02 5.90924998510406E-01 2.24085417004726E-01 1.30903987921054E-01 3.81115415712688E-01 3.81115415712689E-01 1.01522360186521E-01 2.24085417004726E-01 5.90924998510407E-01 1.30903987921055E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49460E-03 7.66201E-04 (free atoms) 4.95450619948238E-04 2.05392582127609E-20 -9.53244499869177E-04 -1.05973765942383E-04 -3.35490189174679E-21 9.40431759786062E-04 4.57459460114553E-04 1.56760093603240E-04 -1.49460253207636E-03 -6.37991221609663E-07 -1.12079029686971E-04 1.37033659039259E-03 4.57459460114553E-04 -1.56760093603240E-04 -1.49460253207636E-03 -6.37991221609661E-07 1.12079029686971E-04 1.37033659039259E-03 8.50208189280511E-04 -1.55961265409178E-20 -8.17933782700478E-04 -8.92267544469733E-04 4.39701481363538E-20 6.53665179945354E-05 -9.08769546788087E-04 -7.01969910957642E-05 1.16471056301136E-03 5.56478656973655E-04 8.36186166949514E-21 -1.31550923786613E-03 -9.08769546788087E-04 7.01969910957641E-05 1.16471056301136E-03 Reduced forces (fred) -5.07495965036104E-03 -5.07495965036104E-03 2.85685491849662E-02 1.08550189363087E-03 1.08550189363087E-03 -2.81845538980184E-02 -3.75872606176595E-03 -5.61289729799429E-03 4.47929423725586E-02 -6.56304954943193E-04 6.69374994929385E-04 -4.10687166702377E-02 -5.61289729799429E-03 -3.75872606176595E-03 4.47929423725586E-02 6.69374994929385E-04 -6.56304954943193E-04 -4.10687166702377E-02 -8.70878364317296E-03 -8.70878364317296E-03 2.45133137451419E-02 9.13960262272698E-03 9.13960262272698E-03 -1.95902161998642E-03 8.89348671368853E-03 9.72378247817672E-03 -3.49061452861320E-02 -5.70007709491503E-03 -5.70007709491503E-03 3.94255517555189E-02 9.72378247817672E-03 8.89348671368853E-03 -3.49061452861320E-02 Scale of Primitive Cell (acell) [bohr] 1.18280819665829E+01 1.18280819665829E+01 2.99698022793595E+01 Real space primitive translations (rprimd) [bohr] 1.02431189830608E+01 -5.91404098329146E+00 0.00000000000000E+00 1.02431189830608E+01 5.91404098329146E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698022793595E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103487909431E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278217459172E+01 1.18278217459172E+01 2.99698022793595E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.41138056871242E-06 0.00000000000000E+00 1.67558733592508E-06 0.00000000000000E+00 -5.92388815021240E-05 0.00000000000000E+00 1.67558733592508E-06 0.00000000000000E+00 -2.57934052376731E-06 Total energy (etotal) [Ha]= -8.68409765049662E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.23553E-08 Relative =-1.42275E-10 --- Iteration: (157/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976509929 -8.684E+01 9.989E-11 2.821E-06 4.367E-05 1.516E-03 ETOT 2 -86.840976505325 4.604E-09 1.996E-11 1.212E-06 3.679E-05 1.486E-03 ETOT 3 -86.840976503966 1.359E-09 6.106E-11 4.652E-08 2.389E-05 1.503E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 2.389E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.58925360E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94174430E-05 sigma(3 1)= 1.67267171E-06 sigma(3 3)= -2.73330927E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946220 2 1.20000 2.63209782 3 1.90363 0.91420650 4 1.20000 2.59135873 5 1.90363 0.91420650 6 1.20000 2.59135873 7 1.90363 0.91287441 8 1.20000 2.62176163 9 1.41465 4.68100349 10 1.50737 2.82359262 11 1.41465 4.68100349 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810603312526725 Compensation charge over fine fft grid = 1.810596174776581 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66900 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53628 0.01711 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01711 19.62337 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26588 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25243 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25176 -0.01888 0.05139 1.26588 0.00606 0.00524 -1.85647 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25243 -0.00157 -0.03084 -1.78727 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25176 -0.02691 0.00876 -1.78518 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01667 -0.11297 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27279 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45484 0.10459 0.00000 -0.00042 -0.00015 -0.11297 0.00007 0.00000 0.10459 0.97714 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00904 0.00366 0.00682 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01724 -0.00372 0.05861 0.00963 0.00842 0.00366 -0.02733 0.01724 1.89993 0.08638 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08638 1.74700 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47706593235245E+00 -1.66399834848767E-15 -1.89685736026229E-01 6.98647464254745E+00 4.91257187241319E-15 4.13561030417420E-01 8.73323074737825E+00 -3.20024449875996E+00 3.94727423472983E-01 1.20909212208297E+01 -2.96689261681214E+00 -3.24376369000018E-01 8.73323074737826E+00 3.20024449875998E+00 3.94727423472983E-01 1.20909212208297E+01 2.96689261681214E+00 -3.24376369000018E-01 1.37763698479894E+01 1.10657259082067E-14 -3.22575882420121E-01 1.71601784213444E+01 7.61851320862353E-15 -4.41437215155069E-01 8.34823084365421E+00 -2.16951148361239E+00 3.92313746130420E+00 7.80760581183186E+00 2.07949048416585E-15 3.04259001909886E+00 8.34823084365421E+00 2.16951148361240E+00 3.92313746130422E+00 Reduced coordinates (xred) 1.69726938239186E-01 1.69726938239186E-01 -6.32922974535856E-03 3.41032633040417E-01 3.41032633040418E-01 1.37992599236725E-02 6.96860807332254E-01 1.55734193468311E-01 1.31708403715105E-02 8.41032004363875E-01 3.39362661269755E-01 -1.08234420066379E-02 1.55734193468310E-01 6.96860807332256E-01 1.31708403715105E-02 3.39362661269754E-01 8.41032004363875E-01 -1.08234420066379E-02 6.72469582067410E-01 6.72469582067412E-01 -1.07633653057940E-02 8.37644324196753E-01 8.37644324196754E-01 -1.47294024917159E-02 5.90924821908152E-01 2.24083974803810E-01 1.30903033804205E-01 3.81114725806807E-01 3.81114725806807E-01 1.01521873258560E-01 2.24083974803810E-01 5.90924821908152E-01 1.30903033804206E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50341E-03 7.70450E-04 (free atoms) 5.04209367237847E-04 -3.98579439032652E-21 -9.53446549802430E-04 -9.47359417337590E-05 -3.22335416287683E-21 9.50103670771362E-04 4.55518689209574E-04 1.79972188212480E-04 -1.50340507380373E-03 -4.63604307665178E-06 -1.11684737067181E-04 1.37174723963727E-03 4.55518689209574E-04 -1.79972188212480E-04 -1.50340507380373E-03 -4.63604307665179E-06 1.11684737067181E-04 1.37174723963727E-03 8.39914441575463E-04 -5.37125600061135E-20 -8.19160540397441E-04 -8.92410460421870E-04 4.63726705144795E-20 4.72187919557146E-05 -9.01071528942503E-04 -8.33164345220106E-05 1.18855220332326E-03 5.43400358961481E-04 -4.41618555162498E-21 -1.33850411084083E-03 -9.01071528942503E-04 8.33164345220107E-05 1.18855220332326E-03 Reduced forces (fred) -5.16467577799898E-03 -5.16467577799898E-03 2.85746003601102E-02 9.70391379792560E-04 9.70391379792560E-04 -2.84744149513059E-02 -3.60156870357043E-03 -5.73029418297033E-03 4.50567461513236E-02 -6.13020480815459E-04 7.07995548474004E-04 -4.11109874757443E-02 -5.73029418297033E-03 -3.60156870357042E-03 4.50567461513236E-02 7.07995548474004E-04 -6.13020480815459E-04 -4.11109874757443E-02 -8.60334228965257E-03 -8.60334228965257E-03 2.45500758039128E-02 9.14106517739401E-03 9.14106517739401E-03 -1.41513764972071E-03 8.73704478411347E-03 9.72251825521648E-03 -3.56206692699536E-02 -5.56611370998276E-03 -5.56611370998276E-03 4.01146976257524E-02 9.72251825521648E-03 8.73704478411347E-03 -3.56206692699536E-02 Scale of Primitive Cell (acell) [bohr] 1.18280802191873E+01 1.18280802191873E+01 2.99697978518369E+01 Real space primitive translations (rprimd) [bohr] 1.02431174698162E+01 -5.91404010959367E+00 0.00000000000000E+00 1.02431174698162E+01 5.91404010959367E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697978518369E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103326982578E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278199985601E+01 1.18278199985601E+01 2.99697978518369E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.58925359743095E-06 0.00000000000000E+00 1.67267170578621E-06 0.00000000000000E+00 -5.94174429550692E-05 0.00000000000000E+00 1.67267170578621E-06 0.00000000000000E+00 -2.73330926939619E-06 Total energy (etotal) [Ha]= -8.68409765039660E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.00015E-09 Relative = 1.15170E-11 --- Iteration: (158/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976645801 -8.684E+01 1.296E-09 5.373E-05 3.145E-04 1.640E-03 ETOT 2 -86.840976509434 1.364E-07 9.400E-11 4.262E-06 2.824E-04 1.459E-03 ETOT 3 -86.840976503642 5.791E-09 4.086E-10 9.801E-07 5.066E-05 1.499E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.066E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.29406689E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.90812783E-05 sigma(3 1)= 1.67550008E-06 sigma(3 3)= -2.43060559E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89927271 2 1.20000 2.63209904 3 1.90363 0.91420731 4 1.20000 2.59202559 5 1.90363 0.91420731 6 1.20000 2.59202559 7 1.90363 0.91289016 8 1.20000 2.62179236 9 1.41465 4.68100234 10 1.50737 2.82170593 11 1.41465 4.68100234 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810575942656806 Compensation charge over fine fft grid = 1.810612647629686 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79084 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66876 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01405 0.00010 0.00000 19.53603 0.01710 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01710 19.62314 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43631 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85660 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78740 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02691 0.00876 -1.78532 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01668 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27273 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45480 0.10454 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10454 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00903 0.00367 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88967 0.01724 -0.00373 0.05861 0.00962 0.00842 0.00367 -0.02733 0.01724 1.89993 0.08636 0.00950 0.03558 0.00085 0.00682 -0.01016 -0.00373 0.08636 1.74698 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47713700071790E+00 3.84437887921175E-16 -1.89663604615174E-01 6.98662472048403E+00 2.33737522525890E-16 4.13341584833952E-01 8.73320718512634E+00 -3.20030155111529E+00 3.94670678110088E-01 1.20909242989995E+01 -2.96686086856007E+00 -3.24188582372619E-01 8.73320718512634E+00 3.20030155111529E+00 3.94670678110088E-01 1.20909242989995E+01 2.96686086856007E+00 -3.24188582372619E-01 1.37763963445661E+01 1.24155217350573E-15 -3.22423904161421E-01 1.71601369104066E+01 -3.76594983727440E-16 -4.41574476021906E-01 8.34819262320830E+00 -2.16951264957200E+00 3.92309727732087E+00 7.80742218613007E+00 1.30090787410246E-16 3.04258164558848E+00 8.34819262320830E+00 2.16951264957200E+00 3.92309727732087E+00 Reduced coordinates (xred) 1.69730557086007E-01 1.69730557086007E-01 -6.32849687240256E-03 3.41040259763648E-01 3.41040259763648E-01 1.37919498691543E-02 6.96865095553095E-01 1.55728357263389E-01 1.31689585733459E-02 8.41030212590487E-01 3.39365795119434E-01 -1.08171856892442E-02 1.55728357263389E-01 6.96865095553095E-01 1.31689585733459E-02 3.39365795119434E-01 8.41030212590487E-01 -1.08171856892442E-02 6.72471468831419E-01 6.72471468831419E-01 -1.07583037515999E-02 8.37643037037112E-01 8.37643037037112E-01 -1.47339954658537E-02 5.90923576241848E-01 2.24082208290595E-01 1.30901808494205E-01 3.81106098719697E-01 3.81106098719697E-01 1.01521683441609E-01 2.24082208290595E-01 5.90923576241848E-01 1.30901808494205E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49871E-03 7.74868E-04 (free atoms) 5.00631347804255E-04 -4.27953847792177E-21 -9.60555046130297E-04 -1.13213073521664E-04 5.09047534047143E-21 9.62571102726127E-04 4.52221861979860E-04 1.91461717062504E-04 -1.49871024227950E-03 1.28663486724449E-06 -1.23714400714182E-04 1.37980938195058E-03 4.52221861979860E-04 -1.91461717062504E-04 -1.49871024227950E-03 1.28663486724449E-06 1.23714400714182E-04 1.37980938195058E-03 8.33641761281917E-04 6.53555798377580E-21 -8.27157522724045E-04 -8.82437779795605E-04 -2.58702618678902E-21 3.59813234539268E-05 -9.14572158653215E-04 -8.19757809787519E-05 1.19386803117202E-03 5.83505067843317E-04 -2.15246376340825E-20 -1.36077419901192E-03 -9.14572158653215E-04 8.19757809787519E-05 1.19386803117202E-03 Reduced forces (fred) -5.12802117973181E-03 -5.12802117973181E-03 2.87876151562674E-02 1.15965378793783E-03 1.15965378793783E-03 -2.88480359115878E-02 -3.49984629230028E-03 -5.76446884234526E-03 4.49160033662934E-02 -7.44830422815223E-04 7.18472141901536E-04 -4.13525717621522E-02 -5.76446884234526E-03 -3.49984629230028E-03 4.49160033662934E-02 7.18472141901536E-04 -7.44830422815223E-04 -4.13525717621522E-02 -8.53908295377877E-03 -8.53908295377877E-03 2.47897218735357E-02 9.03890586243652E-03 9.03890586243652E-03 -1.07835203883184E-03 8.88325416051605E-03 9.85286941838729E-03 -3.57799519842289E-02 -5.97690568020787E-03 -5.97690568020787E-03 4.07820916807920E-02 9.85286941838729E-03 8.88325416051605E-03 -3.57799519842289E-02 Scale of Primitive Cell (acell) [bohr] 1.18280697822515E+01 1.18280697822515E+01 2.99697714068980E+01 Real space primitive translations (rprimd) [bohr] 1.02431084314298E+01 -5.91403489112573E+00 0.00000000000000E+00 1.02431084314298E+01 5.91403489112573E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697714068980E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102365791228E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278095618538E+01 1.18278095618538E+01 2.99697714068980E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.29406689295852E-06 0.00000000000000E+00 1.67550008345021E-06 0.00000000000000E+00 -5.90812783036817E-05 0.00000000000000E+00 1.67550008345021E-06 0.00000000000000E+00 -2.43060559207557E-06 Total energy (etotal) [Ha]= -8.68409765036423E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.23709E-10 Relative = 3.72761E-12 --- Iteration: (159/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976635476 -8.684E+01 5.250E-09 5.526E-05 4.004E-04 1.662E-03 ETOT 2 -86.840976483314 1.522E-07 1.721E-10 2.256E-06 3.250E-04 1.458E-03 ETOT 3 -86.840976477619 5.695E-09 2.094E-10 2.550E-07 7.386E-05 1.481E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 7.386E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.35084890E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91173854E-05 sigma(3 1)= 1.68253638E-06 sigma(3 3)= -2.45694488E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89943441 2 1.20000 2.63209151 3 1.90363 0.91457788 4 1.20000 2.59200242 5 1.90363 0.91457788 6 1.20000 2.59200242 7 1.90363 0.91280270 8 1.20000 2.62185584 9 1.41465 4.68093987 10 1.50737 2.82169020 11 1.41465 4.68093987 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810572331885305 Compensation charge over fine fft grid = 1.810578038457029 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79085 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66876 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53604 0.01709 0.00354 -0.07379 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62315 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05138 0.04059 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26589 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25178 -0.01888 0.05138 1.26589 0.00606 0.00524 -1.85654 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25244 -0.00156 -0.03083 -1.78734 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25178 -0.02692 0.00875 -1.78527 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27269 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45478 0.10448 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10448 0.97718 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00903 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88965 0.01724 -0.00374 0.05861 0.00962 0.00843 0.00367 -0.02733 0.01724 1.89993 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47721874100998E+00 2.75690648061103E-16 -1.89646968363411E-01 6.98678445803174E+00 -6.11684265684756E-17 4.13118818819550E-01 8.73316435767614E+00 -3.20036005269810E+00 3.94620855937183E-01 1.20909317306352E+01 -2.96683706906688E+00 -3.23972708094177E-01 8.73316435767614E+00 3.20036005269810E+00 3.94620855937183E-01 1.20909317306352E+01 2.96683706906688E+00 -3.23972708094177E-01 1.37764118251042E+01 4.83406650338532E-16 -3.22260892236601E-01 1.71601288071942E+01 -8.88118579484164E-17 -4.41771168527599E-01 8.34813417977808E+00 -2.16951988623062E+00 3.92305291990173E+00 7.80725004899879E+00 -1.13647028330999E-16 3.04256724475334E+00 8.34813417977807E+00 2.16951988623062E+00 3.92305291990173E+00 Reduced coordinates (xred) 1.69734722213236E-01 1.69734722213236E-01 -6.32794829981292E-03 3.41048408937116E-01 3.41048408937116E-01 1.37845310670110E-02 6.96868669950203E-01 1.55721481374097E-01 1.31673097437196E-02 8.41029430913163E-01 3.39368520124269E-01 -1.08099937745478E-02 1.55721481374097E-01 6.96868669950203E-01 1.31673097437196E-02 3.39368520124269E-01 8.41029430913163E-01 -1.08099937745478E-02 6.72472918269735E-01 6.72472918269735E-01 -1.07528756337253E-02 8.37643505679043E-01 8.37643505679043E-01 -1.47405737034177E-02 5.90921944892402E-01 2.24078974832244E-01 1.30900463470619E-01 3.81098089311224E-01 3.81098089311224E-01 1.01521307667884E-01 2.24078974832244E-01 5.90921944892402E-01 1.30900463470619E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48097E-03 7.75632E-04 (free atoms) 4.88221127500754E-04 1.73448291581139E-20 -9.57920198495659E-04 -1.43362649626078E-04 7.74506304494834E-21 9.92095828686690E-04 4.70221294197897E-04 2.07995979445054E-04 -1.48096820918376E-03 1.16729745647161E-05 -1.42007666381990E-04 1.37087899401821E-03 4.70221294197897E-04 -2.07995979445054E-04 -1.48096820918376E-03 1.16729745647161E-05 1.42007666381990E-04 1.37087899401821E-03 8.19626423549089E-04 4.09194467986718E-20 -8.25149726809244E-04 -8.83891581186322E-04 2.90937383681722E-20 3.44513473296607E-05 -9.40215334229196E-04 -5.95503239467722E-05 1.17654225007959E-03 6.36048810695722E-04 -4.51377185218945E-20 -1.37638332053954E-03 -9.40215334229196E-04 5.95503239467722E-05 1.17654225007959E-03 Reduced forces (fred) -5.00089678813596E-03 -5.00089678813596E-03 2.87086197566041E-02 1.46847765012506E-03 1.46847765012506E-03 -2.97328545244244E-02 -3.58642852350626E-03 -6.04661694466129E-03 4.43842328994048E-02 -9.59404848166915E-04 7.20270006512232E-04 -4.10848876904260E-02 -6.04661694466129E-03 -3.58642852350626E-03 4.43842328994048E-02 7.20270006512232E-04 -9.59404848166915E-04 -4.10848876904260E-02 -8.39551366812096E-03 -8.39551366812096E-03 2.47295231757655E-02 9.05378796702784E-03 9.05378796702784E-03 -1.03249793891303E-03 9.27853535124266E-03 9.98290001175564E-03 -3.52606659074091E-02 -6.51511021407204E-03 -6.51511021407204E-03 4.12498509278285E-02 9.98290001175564E-03 9.27853535124266E-03 -3.52606659074091E-02 Scale of Primitive Cell (acell) [bohr] 1.18280575793770E+01 1.18280575793770E+01 2.99697404874527E+01 Real space primitive translations (rprimd) [bohr] 1.02430978637405E+01 -5.91402878968852E+00 0.00000000000000E+00 1.02430978637405E+01 5.91402878968852E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697404874527E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101241967625E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277973592478E+01 1.18277973592478E+01 2.99697404874527E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.35084889702694E-06 0.00000000000000E+00 1.68253637715515E-06 0.00000000000000E+00 -5.91173853640230E-05 0.00000000000000E+00 1.68253637715515E-06 0.00000000000000E+00 -2.45694487803915E-06 Total energy (etotal) [Ha]= -8.68409764776190E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.60233E-08 Relative = 2.99666E-10 --- Iteration: (160/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976568792 -8.684E+01 6.034E-10 2.479E-05 2.560E-04 1.566E-03 ETOT 2 -86.840976501886 6.691E-08 3.496E-11 1.551E-06 2.172E-04 1.514E-03 ETOT 3 -86.840976497930 3.956E-09 2.347E-10 2.591E-07 4.777E-05 1.495E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 4.777E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.81205233E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96034528E-05 sigma(3 1)= 1.68432488E-06 sigma(3 3)= -2.90397671E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89916971 2 1.20000 2.63207704 3 1.90363 0.91421441 4 1.20000 2.59198276 5 1.90363 0.91421441 6 1.20000 2.59198276 7 1.90363 0.91288660 8 1.20000 2.62186195 9 1.41465 4.68095158 10 1.50737 2.82174163 11 1.41465 4.68095158 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810587952587251 Compensation charge over fine fft grid = 1.810571423579494 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79091 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66919 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01406 0.00010 0.00000 19.53647 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62358 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01888 0.05139 1.26586 0.00606 0.00524 -1.85639 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25241 -0.00156 -0.03083 -1.78719 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78511 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01668 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27273 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45481 0.10452 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10452 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00904 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88966 0.01724 -0.00373 0.05861 0.00962 0.00842 0.00367 -0.02733 0.01724 1.89993 0.08636 0.00950 0.03558 0.00085 0.00683 -0.01016 -0.00373 0.08636 1.74696 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47717081170600E+00 1.04449538927594E-15 -1.89662142872379E-01 6.98668717706506E+00 -3.35920554445664E-15 4.13274670893867E-01 8.73318230916188E+00 -3.20031680554274E+00 3.94662469717605E-01 1.20909274503083E+01 -2.96685701492806E+00 -3.24101420715183E-01 8.73318230916188E+00 3.20031680554275E+00 3.94662469717605E-01 1.20909274503083E+01 2.96685701492807E+00 -3.24101420715183E-01 1.37763933941559E+01 -5.12488180899050E-15 -3.22369205754792E-01 1.71601609523813E+01 -9.53585471118541E-15 -4.41681469841585E-01 8.34816025532677E+00 -2.16951784053492E+00 3.92307847841444E+00 7.80737127620978E+00 -5.08847420770435E-16 3.04257501404619E+00 8.34816025532677E+00 2.16951784053493E+00 3.92307847841443E+00 Reduced coordinates (xred) 1.69732273377031E-01 1.69732273377031E-01 -6.32845055426218E-03 3.41043440818366E-01 3.41043440818366E-01 1.37897225058807E-02 6.96865441374909E-01 1.55725913734767E-01 1.31686897944175E-02 8.41030366975459E-01 3.39366406440859E-01 -1.08142815666819E-02 1.55725913734767E-01 6.96865441374909E-01 1.31686897944175E-02 3.39366406440859E-01 8.41030366975460E-01 -1.08142815666819E-02 6.72471585765772E-01 6.72471585765771E-01 -1.07564828064224E-02 8.37644535654666E-01 8.37644535654664E-01 -1.47375712427078E-02 5.90922664435084E-01 2.24080276393808E-01 1.30901232028374E-01 3.81103761526014E-01 3.81103761526013E-01 1.01521501562814E-01 2.24080276393808E-01 5.90922664435084E-01 1.30901232028373E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49494E-03 7.74699E-04 (free atoms) 4.91610166906927E-04 1.58345097191930E-20 -9.44959666224814E-04 -1.33554795855365E-04 -1.02018854760419E-20 9.92427970710658E-04 4.81608760534886E-04 2.13582490724556E-04 -1.49493965757364E-03 7.76353829656245E-06 -1.36271605039875E-04 1.35397823232589E-03 4.81608760534886E-04 -2.13582490724556E-04 -1.49493965757364E-03 7.76353829656244E-06 1.36271605039875E-04 1.35397823232589E-03 8.12727550245697E-04 4.47287323233523E-20 -8.17866462039120E-04 -8.92452923709824E-04 1.89128508359801E-20 5.33919130450858E-05 -9.33168025336981E-04 -6.42614405510671E-05 1.18511274533578E-03 6.09261455423630E-04 2.18453557640814E-20 -1.37129639566786E-03 -9.33168025336981E-04 6.42614405510671E-05 1.18511274533578E-03 Reduced forces (fred) -5.03561429154229E-03 -5.03561429154229E-03 2.83202141957893E-02 1.36801572462315E-03 1.36801572462315E-03 -2.97428278782554E-02 -3.67003502924347E-03 -6.19630265347817E-03 4.48029824187153E-02 -8.85437447863275E-04 7.26391980414645E-04 -4.05784023662050E-02 -6.19630265347817E-03 -3.67003502924347E-03 4.48029824187153E-02 7.26391980414644E-04 -8.85437447863275E-04 -4.05784023662050E-02 -8.32485319190360E-03 -8.32485319190360E-03 2.45112613970444E-02 9.14148852013616E-03 9.14148852013616E-03 -1.60014280800007E-03 9.17849330496703E-03 9.93858181315943E-03 -3.55175442864716E-02 -6.24072872926961E-03 -6.24072872926961E-03 4.10974235613443E-02 9.93858181315943E-03 9.17849330496703E-03 -3.55175442864716E-02 Scale of Primitive Cell (acell) [bohr] 1.18280651923508E+01 1.18280651923508E+01 2.99697597770820E+01 Real space primitive translations (rprimd) [bohr] 1.02431044565758E+01 -5.91403259617538E+00 0.00000000000000E+00 1.02431044565758E+01 5.91403259617538E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697597770820E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101943084094E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278049720541E+01 1.18278049720541E+01 2.99697597770820E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.81205232982835E-06 0.00000000000000E+00 1.68432488307556E-06 0.00000000000000E+00 -5.96034527607196E-05 0.00000000000000E+00 1.68432488307556E-06 0.00000000000000E+00 -2.90397671277406E-06 Total energy (etotal) [Ha]= -8.68409764979303E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.03113E-08 Relative =-2.33890E-10 --- Iteration: (161/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976630766 -8.684E+01 1.357E-09 5.096E-05 4.018E-04 1.511E-03 ETOT 2 -86.840976495737 1.350E-07 1.179E-10 2.987E-06 3.485E-04 1.471E-03 ETOT 3 -86.840976490292 5.445E-09 2.843E-10 4.936E-07 6.671E-05 1.481E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 6.671E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.34652865E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91989405E-05 sigma(3 1)= 1.66253529E-06 sigma(3 3)= -2.55579581E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89959533 2 1.20000 2.63210720 3 1.90363 0.91454893 4 1.20000 2.59201978 5 1.90363 0.91454893 6 1.20000 2.59201978 7 1.90363 0.91263635 8 1.20000 2.62184763 9 1.41465 4.68058985 10 1.50737 2.82359036 11 1.41465 4.68058985 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810591466467308 Compensation charge over fine fft grid = 1.810597520801485 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79081 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66888 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01405 0.00010 0.00000 19.53616 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62326 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43629 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26588 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25243 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01888 0.05139 1.26588 0.00606 0.00524 -1.85652 -0.03083 -0.02691 -0.01489 0.04060 0.00606 1.25243 -0.00157 -0.03083 -1.78731 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25177 -0.02691 0.00876 -1.78522 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01670 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27280 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45483 0.10452 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10452 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00903 0.00366 0.00682 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88966 0.01725 -0.00372 0.05861 0.00962 0.00842 0.00366 -0.02733 0.01725 1.89996 0.08636 0.00950 0.03558 0.00085 0.00682 -0.01016 -0.00372 0.08636 1.74698 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718542628227E+00 2.43527781794729E-16 -1.89691654478460E-01 6.98664741240328E+00 1.92634121218964E-16 4.13336129853963E-01 8.73312787417122E+00 -3.20033334520507E+00 3.94702000871511E-01 1.20909745073902E+01 -2.96690899172442E+00 -3.23997281152111E-01 8.73312787417122E+00 3.20033334520507E+00 3.94702000871511E-01 1.20909745073902E+01 2.96690899172442E+00 -3.23997281152111E-01 1.37763571583370E+01 -1.15528115644143E-16 -3.22291674112797E-01 1.71602847957846E+01 -1.79308513518726E-16 -4.41847234344759E-01 8.34806942820577E+00 -2.16956010799162E+00 3.92298911246279E+00 7.80746314588181E+00 4.39857291060960E-16 3.04251858574198E+00 8.34806942820577E+00 2.16956010799162E+00 3.92298911246279E+00 Reduced coordinates (xred) 1.69733053175969E-01 1.69733053175969E-01 -6.32943774363424E-03 3.41041633215141E-01 3.41041633215141E-01 1.37917786014273E-02 6.96864455230354E-01 1.55721919171935E-01 1.31700139822850E-02 8.41037387429489E-01 3.39364441877812E-01 -1.08108109753026E-02 1.55721919171935E-01 6.96864455230354E-01 1.31700139822850E-02 3.39364441877812E-01 8.41037387429489E-01 -1.08108109753026E-02 6.72470080097862E-01 6.72470080097862E-01 -1.07539000184125E-02 8.37650908617732E-01 8.37650908617732E-01 -1.47431080701533E-02 5.90922035564799E-01 2.24072357005914E-01 1.30898301375234E-01 3.81108395109729E-01 3.81108395109729E-01 1.01519658443860E-01 2.24072357005914E-01 5.90922035564799E-01 1.30898301375234E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48070E-03 7.72850E-04 (free atoms) 5.04804513604037E-04 -5.72296826409828E-21 -9.46321539689192E-04 -1.19344287624757E-04 -1.33688499953976E-20 9.54568146547220E-04 4.82347718295604E-04 2.06323844222960E-04 -1.48070433213765E-03 -8.97880582961363E-06 -1.15680716891349E-04 1.36217280798040E-03 4.82347718295604E-04 -2.06323844222960E-04 -1.48070433213765E-03 -8.97880582961363E-06 1.15680716891349E-04 1.36217280798040E-03 8.56388657777338E-04 3.01284953089342E-20 -8.19295323861466E-04 -9.34840399436960E-04 2.40499113643285E-20 2.76193085871240E-05 -9.12760015983656E-04 -6.03575239807868E-05 1.19013228373107E-03 5.71773722715674E-04 4.24319764352557E-20 -1.35977211073132E-03 -9.12760015983656E-04 6.03575239807868E-05 1.19013228373107E-03 Reduced forces (fred) -5.17076333978887E-03 -5.17076333978887E-03 2.83610181193087E-02 1.22245552611552E-03 1.22245552611552E-03 -2.86081668491158E-02 -3.72053066702662E-03 -6.16094159235204E-03 4.43763357715468E-02 -5.92168452733582E-04 7.76110072777280E-04 -4.08239758565044E-02 -6.16094159235204E-03 -3.72053066702662E-03 4.43763357715468E-02 7.76110072777280E-04 -5.92168452733582E-04 -4.08239758565044E-02 -8.77207504471616E-03 -8.77207504471616E-03 2.45540744351349E-02 9.57566411490889E-03 9.57566411490889E-03 -8.27743719686936E-04 8.99253630467398E-03 9.70644875382906E-03 -3.56679646902647E-02 -5.85673567568745E-03 -5.85673567568745E-03 4.07520275648039E-02 9.70644875382905E-03 8.99253630467398E-03 -3.56679646902647E-02 Scale of Primitive Cell (acell) [bohr] 1.18280605642857E+01 1.18280605642857E+01 2.99697480505659E+01 Real space primitive translations (rprimd) [bohr] 1.02431004486714E+01 -5.91403028214285E+00 0.00000000000000E+00 1.02431004486714E+01 5.91403028214285E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697480505659E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101516862545E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278003440908E+01 1.18278003440908E+01 2.99697480505659E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.34652864505357E-06 0.00000000000000E+00 1.66253529141576E-06 0.00000000000000E+00 -5.91989404513914E-05 0.00000000000000E+00 1.66253529141576E-06 0.00000000000000E+00 -2.55579580523166E-06 Total energy (etotal) [Ha]= -8.68409764902918E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.63848E-09 Relative = 8.79594E-11 --- Iteration: (162/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976559242 -8.684E+01 4.962E-10 2.634E-05 2.507E-04 1.668E-03 ETOT 2 -86.840976505403 5.384E-08 1.160E-10 5.796E-06 2.067E-04 1.497E-03 ETOT 3 -86.840976496297 9.106E-09 4.300E-10 3.169E-07 5.115E-05 1.533E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.115E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.72195367E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95423910E-05 sigma(3 1)= 1.67498070E-06 sigma(3 3)= -2.83379492E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945728 2 1.20000 2.63209388 3 1.90363 0.91421730 4 1.20000 2.59199385 5 1.90363 0.91421730 6 1.20000 2.59199385 7 1.90363 0.91286864 8 1.20000 2.62183893 9 1.41465 4.68098172 10 1.50737 2.82172838 11 1.41465 4.68098172 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810595304766922 Compensation charge over fine fft grid = 1.810598548013172 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79094 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66928 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01406 0.00010 0.00000 19.53656 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62367 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26589 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25177 -0.01888 0.05139 1.26589 0.00606 0.00524 -1.85654 -0.03084 -0.02691 -0.01489 0.04059 0.00606 1.25244 -0.00157 -0.03084 -1.78733 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25177 -0.02691 0.00876 -1.78525 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01669 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45481 0.10452 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10452 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00855 0.03331 -0.00903 0.00366 0.00683 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88967 0.01725 -0.00373 0.05861 0.00962 0.00842 0.00366 -0.02733 0.01725 1.89996 0.08635 0.00949 0.03558 0.00085 0.00683 -0.01016 -0.00373 0.08635 1.74699 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718452311469E+00 2.66755516095845E-16 -1.89675005988821E-01 6.98668176208705E+00 4.72519099605118E-16 4.13287269301084E-01 8.73315731554872E+00 -3.20032444714298E+00 3.94677968146492E-01 1.20909458281395E+01 -2.96687643628284E+00 -3.24044542992048E-01 8.73315731554872E+00 3.20032444714298E+00 3.94677968146492E-01 1.20909458281395E+01 2.96687643628284E+00 -3.24044542992048E-01 1.37763797806441E+01 8.10339121536888E-16 -3.22334306735251E-01 1.71602126727646E+01 6.81076674832819E-16 -4.41772589591886E-01 8.34811807759183E+00 -2.16953319932536E+00 3.92304162853969E+00 7.80739726197190E+00 6.51333468337322E-16 3.04255798941164E+00 8.34811807759183E+00 2.16953319932536E+00 3.92304162853969E+00 Reduced coordinates (xred) 1.69732982442505E-01 1.69732982442505E-01 -6.32888124021651E-03 3.41043256396829E-01 3.41043256396829E-01 1.37901461073585E-02 6.96865030675669E-01 1.55724084140641E-01 1.31692100153476E-02 8.41033103072789E-01 3.39365741060215E-01 -1.08123862627307E-02 1.55724084140641E-01 6.96865030675669E-01 1.31692100153476E-02 3.39365741060215E-01 8.41033103072789E-01 -1.08123862627307E-02 6.72471078795324E-01 6.72471078795324E-01 -1.07553208517898E-02 8.37647256547373E-01 8.37647256547373E-01 -1.47406150859684E-02 5.90922042548161E-01 2.24076971552256E-01 1.30900033127805E-01 3.81105119264971E-01 3.81105119264971E-01 1.01520957287293E-01 2.24076971552256E-01 5.90922042548161E-01 1.30900033127805E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53340E-03 7.86338E-04 (free atoms) 4.95506234899832E-04 -7.15172628187284E-23 -9.52631696671498E-04 -1.21147015027281E-04 -7.23246193875363E-21 9.87403106854930E-04 4.84378779901801E-04 2.03687597817999E-04 -1.53339763433576E-03 -5.31185601720688E-06 -1.19624548792557E-04 1.36725373961952E-03 4.84378779901801E-04 -2.03687597817999E-04 -1.53339763433576E-03 -5.31185601720688E-06 1.19624548792557E-04 1.36725373961952E-03 8.44803681247142E-04 9.88322824925207E-21 -8.39979595539241E-04 -9.27568082368616E-04 1.76473087849450E-20 8.08274845175153E-05 -9.13530079052134E-04 -8.10321884806904E-05 1.22457133521213E-03 5.77331491584003E-04 4.92801279805430E-20 -1.39247418015349E-03 -9.13530079052134E-04 8.10321884806903E-05 1.22457133521213E-03 Reduced forces (fred) -5.07552093384138E-03 -5.07552093384138E-03 2.85501364163891E-02 1.24092123879664E-03 1.24092123879664E-03 -2.95922269825500E-02 -3.75692646595627E-03 -6.16615608737274E-03 4.59555479770592E-02 -6.53053431818311E-04 7.61873198408473E-04 -4.09762565305616E-02 -6.16615608737274E-03 -3.75692646595627E-03 4.59555479770592E-02 7.61873198408473E-04 -6.53053431818311E-04 -4.09762565305616E-02 -8.65341032494358E-03 -8.65341032494358E-03 2.51739807980569E-02 9.50117453229771E-03 9.50117453229771E-03 -2.42237972684673E-03 8.87815493991561E-03 9.83660872339202E-03 -3.67001001478982E-02 -5.91366538887817E-03 -5.91366538887817E-03 4.17321068977521E-02 9.83660872339202E-03 8.87815493991561E-03 -3.67001001478982E-02 Scale of Primitive Cell (acell) [bohr] 1.18280624212044E+01 1.18280624212044E+01 2.99697527555964E+01 Real space primitive translations (rprimd) [bohr] 1.02431020567630E+01 -5.91403121060222E+00 0.00000000000000E+00 1.02431020567630E+01 5.91403121060222E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697527555964E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101687875395E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278022009687E+01 1.18278022009687E+01 2.99697527555964E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.72195366851321E-06 0.00000000000000E+00 1.67498069614694E-06 0.00000000000000E+00 -5.95423910316966E-05 0.00000000000000E+00 1.67498069614694E-06 0.00000000000000E+00 -2.83379491713689E-06 Total energy (etotal) [Ha]= -8.68409764962965E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.00471E-09 Relative =-6.91461E-11 --- Iteration: (163/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976625102 -8.684E+01 6.012E-10 5.210E-05 4.442E-04 1.402E-03 ETOT 2 -86.840976494159 1.309E-07 8.939E-11 6.820E-06 3.302E-04 1.489E-03 ETOT 3 -86.840976483472 1.069E-08 5.827E-10 8.801E-07 5.504E-05 1.461E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 5.504E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.48992970E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93694116E-05 sigma(3 1)= 1.66320818E-06 sigma(3 3)= -2.72434902E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89960803 2 1.20000 2.63210020 3 1.90363 0.91423069 4 1.20000 2.59199558 5 1.90363 0.91423069 6 1.20000 2.59199558 7 1.90363 0.91282084 8 1.20000 2.62183334 9 1.41465 4.68058261 10 1.50737 2.82367613 11 1.41465 4.68058261 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810615305065090 Compensation charge over fine fft grid = 1.810582418066456 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79082 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66895 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01405 0.00010 0.00000 19.53623 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62333 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26587 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00157 1.25175 -0.01888 0.05139 1.26587 0.00606 0.00524 -1.85643 -0.03083 -0.02691 -0.01489 0.04060 0.00606 1.25242 -0.00157 -0.03083 -1.78722 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25175 -0.02691 0.00876 -1.78513 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01670 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27280 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45485 0.10454 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10454 0.97720 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00905 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00905 -0.03761 1.88968 0.01726 -0.00371 0.05862 0.00962 0.00842 0.00365 -0.02733 0.01726 1.89997 0.08637 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00371 0.08637 1.74698 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47720239764913E+00 3.83488899271725E-16 -1.89723333850318E-01 6.98662371651933E+00 3.38454438099036E-16 4.13419888557430E-01 8.73312945410634E+00 -3.20028099944158E+00 3.94747914912411E-01 1.20909648577221E+01 -2.96692387563059E+00 -3.24014470607672E-01 8.73312945410634E+00 3.20028099944158E+00 3.94747914912411E-01 1.20909648577221E+01 2.96692387563059E+00 -3.24014470607672E-01 1.37763373113241E+01 -1.00793674479545E-16 -3.22380459424241E-01 1.71603257855401E+01 -1.45396939283990E-16 -4.41939654850955E-01 8.34805957103066E+00 -2.16954428847586E+00 3.92299794474503E+00 7.80750010524315E+00 2.66607812865306E-16 3.04257411250278E+00 8.34805957103066E+00 2.16954428847586E+00 3.92299794474503E+00 Reduced coordinates (xred) 1.69733857106290E-01 1.69733857106290E-01 -6.33049387489422E-03 3.41040427315031E-01 3.41040427315031E-01 1.37945713853894E-02 6.96860006211996E-01 1.55726399374391E-01 1.31715440940535E-02 8.41038053359616E-01 3.39362663507058E-01 -1.08113829750495E-02 1.55726399374391E-01 6.96860006211996E-01 1.31715440940535E-02 3.39362663507058E-01 8.41038053359616E-01 -1.08113829750495E-02 6.72469014236623E-01 6.72469014236623E-01 -1.07568609635589E-02 8.37652788560557E-01 8.37652788560557E-01 -1.47461897349647E-02 5.90920131655047E-01 2.24073180958616E-01 1.30898577188319E-01 3.81110144211515E-01 3.81110144211515E-01 1.01521496550902E-01 2.24073180958616E-01 5.90920131655047E-01 1.30898577188319E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46071E-03 7.66596E-04 (free atoms) 4.97376831437093E-04 -1.25512244403187E-20 -9.33598361065715E-04 -1.24020845138920E-04 -3.41520803555091E-22 9.39111887676818E-04 4.88659125581373E-04 1.95350922247104E-04 -1.46071256425127E-03 -4.78515303687920E-06 -1.20068487741643E-04 1.35196823535801E-03 4.88659125581373E-04 -1.95350922247104E-04 -1.46071256425127E-03 -4.78515303687919E-06 1.20068487741643E-04 1.35196823535801E-03 8.53879141563962E-04 -2.06363179581521E-20 -8.01389157240348E-04 -9.30948372712663E-04 -1.79904088148387E-20 1.17912226151476E-05 -9.12443111118102E-04 -6.70061314000452E-05 1.18138837459069E-03 5.60851521997744E-04 8.51781010939329E-21 -1.36120368338076E-03 -9.12443111118102E-04 6.70061314000452E-05 1.18138837459069E-03 Reduced forces (fred) -5.09468158060286E-03 -5.09468158060286E-03 2.79797117000669E-02 1.27035815784670E-03 1.27035815784670E-03 -2.81449507273219E-02 -3.85007379438394E-03 -6.16069666752001E-03 4.37771938435731E-02 -6.61073964633554E-04 7.59103585220888E-04 -4.05181532343143E-02 -6.16069666752001E-03 -3.85007379438394E-03 4.37771938435731E-02 7.59103585220888E-04 -6.61073964633554E-04 -4.05181532343143E-02 -8.74637108048951E-03 -8.74637108048951E-03 2.40174345995518E-02 9.53579907059116E-03 9.53579907059116E-03 -3.53380021989901E-04 8.94997144250344E-03 9.74252413727630E-03 -3.54059170467325E-02 -5.74485930580860E-03 -5.74485930580860E-03 4.07949373246404E-02 9.74252413727630E-03 8.94997144250344E-03 -3.54059170467325E-02 Scale of Primitive Cell (acell) [bohr] 1.18280622715121E+01 1.18280622715121E+01 2.99697523763085E+01 Real space primitive translations (rprimd) [bohr] 1.02431019271295E+01 -5.91403113575607E+00 0.00000000000000E+00 1.02431019271295E+01 5.91403113575607E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697523763085E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101674089487E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278020512797E+01 1.18278020512797E+01 2.99697523763085E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.48992970109867E-06 0.00000000000000E+00 1.66320818187878E-06 0.00000000000000E+00 -5.93694116393566E-05 0.00000000000000E+00 1.66320818187878E-06 0.00000000000000E+00 -2.72434901997394E-06 Total energy (etotal) [Ha]= -8.68409764834722E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.28243E-08 Relative = 1.47675E-10 --- Iteration: (164/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976488723 -8.684E+01 1.389E-10 1.075E-05 1.577E-04 1.560E-03 ETOT 2 -86.840976465773 2.295E-08 7.594E-11 2.165E-06 1.184E-04 1.518E-03 ETOT 3 -86.840976462844 2.929E-09 1.351E-10 1.656E-07 4.237E-05 1.544E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 4.237E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.61143914E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95174584E-05 sigma(3 1)= 1.66018499E-06 sigma(3 3)= -2.83242670E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89983718 2 1.20000 2.63211318 3 1.90363 0.91422584 4 1.20000 2.59199629 5 1.90363 0.91422584 6 1.20000 2.59199629 7 1.90363 0.91280016 8 1.20000 2.62063640 9 1.41465 4.68066320 10 1.50737 2.82369905 11 1.41465 4.68066320 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810617480887340 Compensation charge over fine fft grid = 1.810632209461520 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01216 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66927 0.00000 0.00000 -0.00061 0.01216 0.00000 -0.01406 0.00010 0.00000 19.53655 0.01710 0.00354 -0.07382 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62365 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85660 -0.03083 -0.02690 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03083 -1.78738 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02690 0.00876 -1.78529 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01671 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27281 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01671 -0.00004 0.00000 0.45485 0.10455 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10455 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00855 0.03331 -0.00905 0.00364 0.00681 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88973 0.01727 -0.00370 0.05862 0.00962 0.00842 0.00364 -0.02733 0.01727 1.90001 0.08637 0.00949 0.03559 0.00085 0.00681 -0.01016 -0.00370 0.08637 1.74703 0.00851 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47720839103489E+00 3.55825895500690E-16 -1.89741925439694E-01 6.98658543778498E+00 -5.29376031981336E-17 4.13509921694221E-01 8.73314173883176E+00 -3.20023094101063E+00 3.94793411904438E-01 1.20909644662889E+01 -2.96694585335663E+00 -3.24023904797832E-01 8.73314173883176E+00 3.20023094101063E+00 3.94793411904438E-01 1.20909644662889E+01 2.96694585335663E+00 -3.24023904797832E-01 1.37763074930324E+01 1.38123575190991E-15 -3.22450294734338E-01 1.71603770653469E+01 1.10826759412069E-15 -4.42022282971097E-01 8.34804937021228E+00 -2.16952631451873E+00 3.92299016577296E+00 7.80752867275739E+00 2.86618671626588E-16 3.04260062736926E+00 8.34804937021227E+00 2.16952631451873E+00 3.92299016577296E+00 Reduced coordinates (xred) 1.69734116319222E-01 1.69734116319222E-01 -6.33111297625966E-03 3.41038491805273E-01 3.41038491805273E-01 1.37975728083484E-02 6.96856236798051E-01 1.55731200614612E-01 1.31730596032369E-02 8.41039727130659E-01 3.39360719632250E-01 -1.08116956414880E-02 1.55731200614612E-01 6.96856236798051E-01 1.31730596032369E-02 3.39360719632250E-01 8.41039727130659E-01 -1.08116956414880E-02 6.72467426600165E-01 6.72467426600166E-01 -1.07591890430150E-02 8.37655127141923E-01 8.37655127141923E-01 -1.47489438880164E-02 5.90917998030468E-01 2.24074158606140E-01 1.30898291912602E-01 3.81111463817978E-01 3.81111463817978E-01 1.01522361327759E-01 2.24074158606140E-01 5.90917998030468E-01 1.30898291912602E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54357E-03 7.89426E-04 (free atoms) 4.95170930408791E-04 4.92895534462978E-21 -9.55026389085622E-04 -1.17268623724693E-04 6.53624528071245E-22 9.58690155583687E-04 4.82932532248630E-04 1.74501557583269E-04 -1.54356759773542E-03 -8.60927207643781E-06 -1.07570112170336E-04 1.37501243573334E-03 4.82932532248630E-04 -1.74501557583269E-04 -1.54356759773542E-03 -8.60927207643780E-06 1.07570112170336E-04 1.37501243573334E-03 8.81335076699851E-04 3.65327337908585E-20 -8.33945428612199E-04 -9.47464301488617E-04 -1.90693788668948E-20 6.46322103839152E-05 -8.92118315412455E-04 -1.15230746961949E-04 1.25320843219888E-03 5.23817028585192E-04 2.35327715393291E-21 -1.40365708866339E-03 -8.92118315412455E-04 1.15230746961949E-04 1.25320843219888E-03 Reduced forces (fred) -5.07208730793919E-03 -5.07208730793919E-03 2.86219100165039E-02 1.20119470164065E-03 1.20119470164065E-03 -2.87317122127861E-02 -3.91472027601000E-03 -5.97873597105618E-03 4.62603477680587E-02 -5.47987448906809E-04 7.24358786349603E-04 -4.12087903087306E-02 -5.97873597105618E-03 -3.91472027601000E-03 4.62603477680587E-02 7.24358786349603E-04 -5.47987448906809E-04 -4.12087903087306E-02 -9.02760679606237E-03 -9.02760679606237E-03 2.49931429007593E-02 9.70497531900465E-03 9.70497531900465E-03 -1.93701172126492E-03 8.45658227179311E-03 9.81953899020444E-03 -3.75583537672324E-02 -5.36551226901790E-03 -5.36551226901790E-03 4.20672636325964E-02 9.81953899020444E-03 8.45658227179311E-03 -3.75583537672324E-02 Scale of Primitive Cell (acell) [bohr] 1.18280645951327E+01 1.18280645951327E+01 2.99697582638607E+01 Real space primitive translations (rprimd) [bohr] 1.02431039393849E+01 -5.91403229756637E+00 0.00000000000000E+00 1.02431039393849E+01 5.91403229756637E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697582638607E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101888083295E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278043748492E+01 1.18278043748492E+01 2.99697582638607E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.61143913700306E-06 0.00000000000000E+00 1.66018498750354E-06 0.00000000000000E+00 -5.95174584089849E-05 0.00000000000000E+00 1.66018498750354E-06 0.00000000000000E+00 -2.83242669632542E-06 Total energy (etotal) [Ha]= -8.68409764628442E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.06281E-08 Relative = 2.37539E-10 --- Iteration: (165/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976526035 -8.684E+01 1.723E-10 1.666E-05 1.911E-04 1.576E-03 ETOT 2 -86.840976484662 4.137E-08 2.455E-11 1.298E-06 1.632E-04 1.516E-03 ETOT 3 -86.840976482828 1.834E-09 1.124E-10 2.712E-07 2.960E-05 1.524E-03 At SCF step 3, forces are converged : for the second time, max diff in force= 2.960E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.54360552E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94151340E-05 sigma(3 1)= 1.66294837E-06 sigma(3 3)= -2.74031465E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89959393 2 1.20000 2.63210908 3 1.90363 0.91422363 4 1.20000 2.59199766 5 1.90363 0.91422363 6 1.20000 2.59199766 7 1.90363 0.91282884 8 1.20000 2.62181767 9 1.41465 4.68064521 10 1.50737 2.82362417 11 1.41465 4.68064521 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810609918692607 Compensation charge over fine fft grid = 1.810617740507238 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66912 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01406 0.00010 0.00000 19.53640 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62350 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85659 -0.03083 -0.02690 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03083 -1.78738 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02690 0.00876 -1.78529 Augmentation waves occupancies Rhoij: Atom # 1 1.16791 -0.00155 0.00000 0.01670 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27278 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45483 0.10454 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10454 0.97718 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00904 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88970 0.01726 -0.00371 0.05861 0.00962 0.00842 0.00365 -0.02733 0.01726 1.89998 0.08636 0.00949 0.03558 0.00085 0.00682 -0.01016 -0.00371 0.08636 1.74701 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00949 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47720277553912E+00 4.35259127376560E-16 -1.89718212493815E-01 6.98662929653179E+00 1.09911237195496E-16 4.13413279630213E-01 8.73314069869901E+00 -3.20027323264050E+00 3.94746165989462E-01 1.20909579001198E+01 -2.96691810029903E+00 -3.24023079743267E-01 8.73314069869901E+00 3.20027323264050E+00 3.94746165989462E-01 1.20909579001198E+01 2.96691810029903E+00 -3.24023079743267E-01 1.37763387800355E+01 6.40968366724533E-16 -3.22396055020571E-01 1.71603128633438E+01 1.19687952753009E-17 -4.41930661029950E-01 8.34807082792739E+00 -2.16953402991194E+00 3.92300770459140E+00 7.80748086045494E+00 3.12995271715250E-16 3.04258401732586E+00 8.34807082792739E+00 2.16953402991194E+00 3.92300770459140E+00 Reduced coordinates (xred) 1.69733865535195E-01 1.69733865535195E-01 -6.33032261712010E-03 3.41040679566902E-01 3.41040679566902E-01 1.37943500513755E-02 6.96859857329708E-01 1.55727595711820E-01 1.31714849604436E-02 8.41037175826728E-01 3.39362792128809E-01 -1.08116695977967E-02 1.55727595711820E-01 6.96859857329708E-01 1.31714849604436E-02 3.39362792128809E-01 8.41037175826728E-01 -1.08116695977967E-02 6.72469046242288E-01 6.72469046242288E-01 -1.07573807065758E-02 8.37652108349381E-01 8.37652108349381E-01 -1.47458887681009E-02 5.90919778960269E-01 2.24074584528366E-01 1.30898895119629E-01 3.81109182317273E-01 3.81109182317273E-01 1.01521821053389E-01 2.24074584528366E-01 5.90919778960270E-01 1.30898895119629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52423E-03 7.82341E-04 (free atoms) 4.91398639511210E-04 7.52056490778771E-21 -9.37569669933463E-04 -1.15733758942098E-04 -1.50100718103970E-20 9.44495420706699E-04 4.81324868254444E-04 1.76147823068868E-04 -1.52422619768491E-03 -6.15007312759117E-06 -1.04803218212607E-04 1.36161334064524E-03 4.81324868254444E-04 -1.76147823068868E-04 -1.52422619768491E-03 -6.15007312759117E-06 1.04803218212607E-04 1.36161334064524E-03 8.74859426098791E-04 2.34433214949276E-20 -8.26429979503178E-04 -9.45827998304694E-04 1.67063892506267E-20 7.24157054733427E-05 -8.98647482126843E-04 -9.77117602407386E-05 1.23400507013568E-03 5.42249065636773E-04 3.35413051303144E-21 -1.39569590293542E-03 -8.98647482126843E-04 9.77117602407386E-05 1.23400507013568E-03 Reduced forces (fred) -5.03344664842451E-03 -5.03344664842451E-03 2.80987325017433E-02 1.18547275921668E-03 1.18547275921668E-03 -2.83062955496869E-02 -3.88851620495569E-03 -5.97200374816653E-03 4.56806844060314E-02 -5.56813702592995E-04 6.82805361839066E-04 -4.08072170597314E-02 -5.97200374816653E-03 -3.88851620495569E-03 4.56806844060314E-02 6.82805361839065E-04 -5.56813702592995E-04 -4.08072170597314E-02 -8.96127480230659E-03 -8.96127480230659E-03 2.47679033037928E-02 9.68821316393616E-03 9.68821316393616E-03 -2.17028088927502E-03 8.62706787273309E-03 9.78280872572785E-03 -3.69828285656875E-02 -5.55431277700652E-03 -5.55431277700652E-03 4.18286630722008E-02 9.78280872572785E-03 8.62706787273309E-03 -3.69828285656875E-02 Scale of Primitive Cell (acell) [bohr] 1.18280629695677E+01 1.18280629695677E+01 2.99697541450305E+01 Real space primitive translations (rprimd) [bohr] 1.02431025316457E+01 -5.91403148478387E+00 0.00000000000000E+00 1.02431025316457E+01 5.91403148478387E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697541450305E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101738376900E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278027493200E+01 1.18278027493200E+01 2.99697541450305E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.54360551586523E-06 0.00000000000000E+00 1.66294836986292E-06 0.00000000000000E+00 -5.94151339896212E-05 0.00000000000000E+00 1.66294836986292E-06 0.00000000000000E+00 -2.74031464629637E-06 Total energy (etotal) [Ha]= -8.68409764828281E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.99840E-08 Relative =-2.30121E-10 --- Iteration: (166/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841005189815 -8.684E+01 1.424E-07 1.249E-02 5.600E-03 5.672E-03 ETOT 2 -86.840976689546 2.850E-05 2.231E-08 1.582E-03 4.474E-03 1.464E-03 ETOT 3 -86.840974137838 2.552E-06 1.562E-07 2.311E-04 9.097E-04 1.804E-03 ETOT 4 -86.840973755294 3.825E-07 2.307E-08 5.749E-05 4.296E-04 1.495E-03 ETOT 5 -86.840973722763 3.253E-08 3.754E-09 1.075E-05 9.342E-05 1.480E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.342E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.25095215E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.81397699E-05 sigma(3 1)= 1.82151536E-06 sigma(3 3)= -1.35474139E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89915437 2 1.20000 2.62967082 3 1.90363 0.91407843 4 1.20000 2.59203854 5 1.90363 0.91407843 6 1.20000 2.59203854 7 1.90363 0.91484822 8 1.20000 2.61979314 9 1.41465 4.67970225 10 1.50737 2.82146938 11 1.41465 4.67970225 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810306689694810 Compensation charge over fine fft grid = 1.810243550918826 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04082 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00353 0.04082 38.79096 0.00000 -0.00005 0.00045 0.00000 0.01197 -0.07368 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01344 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01402 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07295 0.00000 0.00010 -0.01351 0.00000 0.00000 -0.01344 0.00000 0.00000 19.66801 0.00000 0.00000 -0.00060 0.01197 0.00000 -0.01402 0.00010 0.00000 19.53526 0.01702 0.00353 -0.07368 0.00000 0.00010 -0.01351 0.00000 0.01702 19.62241 Atom # 11 0.64665 -1.86290 0.00265 0.00209 0.00076 -0.01885 -0.01488 -0.00544 -1.86290 5.43630 -0.00718 -0.00567 -0.00208 0.05131 0.04057 0.01490 0.00265 -0.00718 -0.36435 -0.00114 -0.00098 1.26582 0.00606 0.00525 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00525 -0.00156 1.25175 -0.01885 0.05131 1.26582 0.00606 0.00525 -1.85619 -0.03083 -0.02696 -0.01488 0.04057 0.00606 1.25240 -0.00156 -0.03083 -1.78713 0.00870 -0.00544 0.01490 0.00525 -0.00156 1.25175 -0.02696 0.00870 -1.78512 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01652 -0.11273 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27222 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01652 -0.00004 0.00000 0.45450 0.10401 0.00000 -0.00042 -0.00015 -0.11273 0.00007 0.00000 0.10401 0.97693 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00842 0.03325 -0.00883 0.00384 0.00695 -0.01357 -0.00973 -0.00322 0.03325 0.00241 -0.03756 -0.02733 -0.01020 -0.00186 -0.00116 -0.00046 -0.00883 -0.03756 1.88902 0.01702 -0.00401 0.05854 0.00963 0.00844 0.00384 -0.02733 0.01702 1.89951 0.08620 0.00950 0.03556 0.00087 0.00695 -0.01020 -0.00401 0.08620 1.74654 0.00853 0.00088 0.02902 -0.01357 -0.00186 0.05854 0.00950 0.00853 0.00223 0.00060 0.00044 -0.00973 -0.00116 0.00963 0.03556 0.00088 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00844 0.00087 0.02902 0.00044 0.00011 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47699380644585E+00 3.60209226597476E-16 -1.88895491531031E-01 6.98779085957110E+00 3.68744249750810E-16 4.10593815925015E-01 8.73309741324597E+00 -3.20144401032196E+00 3.93483272987470E-01 1.20908555582005E+01 -2.96611471532540E+00 -3.23818580829431E-01 8.73309741324597E+00 3.20144401032196E+00 3.93483272987470E-01 1.20908555582005E+01 2.96611471532540E+00 -3.23818580829431E-01 1.37772187094037E+01 4.47486276355945E-16 -3.20780750521206E-01 1.71586212892955E+01 1.60416299759424E-16 -4.39267832312595E-01 8.34853184210807E+00 -2.16978025977264E+00 3.92325557101222E+00 7.80631169239524E+00 1.41990326450100E-16 3.04188491995804E+00 8.34853184210807E+00 2.16978025977264E+00 3.92325557101222E+00 Reduced coordinates (xred) 1.69724292250202E-01 1.69724292250203E-01 -6.30289419985108E-03 3.41098639817669E-01 3.41098639817669E-01 1.37003237076379E-02 6.96959302986752E-01 1.55627074859206E-01 1.31293945607152E-02 8.40967365919712E-01 3.39426972724604E-01 -1.08048860159192E-02 1.55627074859206E-01 6.96959302986752E-01 1.31293945607152E-02 3.39426972724603E-01 8.40967365919712E-01 -1.08048860159192E-02 6.72514483717191E-01 6.72514483717191E-01 -1.07035224371771E-02 8.37572632115728E-01 8.37572632115728E-01 -1.46570923955026E-02 5.90965283862381E-01 2.24077098786246E-01 1.30907649423724E-01 3.81053519456966E-01 3.81053519456966E-01 1.01498869365383E-01 2.24077098786246E-01 5.90965283862381E-01 1.30907649423724E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48042E-03 8.15062E-04 (free atoms) 4.81905706469069E-04 5.40705041001209E-21 -1.09149815022009E-03 -1.94917885336091E-04 -5.64305015632606E-21 1.48042175823405E-03 5.40705189907390E-04 5.79517062362977E-04 -1.40207494643328E-03 5.69588731412793E-05 -3.73171755007292E-04 1.43743439772149E-03 5.40705189907390E-04 -5.79517062362977E-04 -1.40207494643328E-03 5.69588731412793E-05 3.73171755007292E-04 1.43743439772149E-03 3.58951619888096E-04 -2.70462942968202E-20 -9.21853209361110E-04 -5.74067328671838E-04 -1.63502116958620E-20 3.69387508152165E-05 -1.20702165523692E-03 3.80090090799884E-04 8.21978462885568E-04 1.14684307202726E-03 -1.23649194100298E-20 -1.21868497781563E-03 -1.20702165523692E-03 -3.80090090799884E-04 8.21978462885568E-04 Reduced forces (fred) -4.93619132084453E-03 -4.93619132084453E-03 3.27118103292782E-02 1.99655650671390E-03 1.99655650671390E-03 -4.43677121696667E-02 -2.11120874511140E-03 -8.96574772055255E-03 4.20196861587992E-02 -2.79037477452283E-03 1.62350793119312E-03 -4.30793963045784E-02 -8.96574772055255E-03 -2.11120874511140E-03 4.20196861587992E-02 1.62350793119312E-03 -2.79037477452283E-03 -4.30793963045784E-02 -3.67676465937104E-03 -3.67676465937104E-03 2.76276119478318E-02 5.88020877804695E-03 5.88020877804695E-03 -1.10704118941858E-03 1.46114573416643E-02 1.01157444269427E-02 -2.46344014117133E-02 -1.17471877641586E-02 -1.17471877641586E-02 3.65235541969602E-02 1.01157444269427E-02 1.46114573416643E-02 -2.46344014117133E-02 Scale of Primitive Cell (acell) [bohr] 1.18280192605405E+01 1.18280192605405E+01 2.99696433958061E+01 Real space primitive translations (rprimd) [bohr] 1.02430646796281E+01 -5.91400963027026E+00 0.00000000000000E+00 1.02430646796281E+01 5.91400963027026E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696433958061E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63097713009814E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277590412543E+01 1.18277590412543E+01 2.99696433958061E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.25095214842537E-06 0.00000000000000E+00 1.82151535663230E-06 0.00000000000000E+00 -5.81397699029428E-05 0.00000000000000E+00 1.82151535663230E-06 0.00000000000000E+00 -1.35474138996158E-06 Total energy (etotal) [Ha]= -8.68409737227633E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.76006E-06 Relative = 3.17830E-08 --- Iteration: (167/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.841003739172 -8.684E+01 1.103E-07 1.002E-02 5.629E-03 5.592E-03 ETOT 2 -86.840979251403 2.449E-05 2.358E-08 1.330E-03 4.514E-03 1.381E-03 ETOT 3 -86.840976821447 2.430E-06 1.430E-07 1.419E-04 7.093E-04 1.181E-03 ETOT 4 -86.840976512317 3.091E-07 1.915E-08 6.872E-05 4.099E-04 1.313E-03 ETOT 5 -86.840976470182 4.214E-08 2.353E-09 1.154E-05 1.258E-04 1.320E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.258E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.82612965E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96261259E-05 sigma(3 1)= 1.68832848E-06 sigma(3 3)= -2.99226851E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89947895 2 1.20000 2.63205005 3 1.90363 0.91459007 4 1.20000 2.59194395 5 1.90363 0.91459007 6 1.20000 2.59194395 7 1.90363 0.91278023 8 1.20000 2.62206606 9 1.41465 4.68089160 10 1.50737 2.82167116 11 1.41465 4.68089160 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810531370771837 Compensation charge over fine fft grid = 1.810553961747047 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79074 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66876 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01405 0.00010 0.00000 19.53606 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62316 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43624 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36435 -0.00114 -0.00098 1.26582 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36185 0.00026 0.00606 1.25237 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36167 0.00524 -0.00156 1.25171 -0.01888 0.05139 1.26582 0.00606 0.00524 -1.85620 -0.03083 -0.02692 -0.01489 0.04060 0.00606 1.25237 -0.00156 -0.03083 -1.78699 0.00875 -0.00543 0.01486 0.00524 -0.00156 1.25171 -0.02692 0.00875 -1.78491 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01668 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45484 0.10450 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10450 0.97724 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00852 0.03330 -0.00903 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88962 0.01724 -0.00373 0.05861 0.00962 0.00842 0.00367 -0.02733 0.01724 1.89990 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01017 -0.00373 0.08635 1.74691 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718753538280E+00 3.95531698292738E-16 -1.89639895426742E-01 6.98674605635567E+00 9.00373750323905E-17 4.13148510827241E-01 8.73313789597006E+00 -3.20037503527170E+00 3.94632909723652E-01 1.20909450395433E+01 -2.96684613529590E+00 -3.23993403674998E-01 8.73313789597006E+00 3.20037503527170E+00 3.94632909723652E-01 1.20909450395433E+01 2.96684613529591E+00 -3.23993403674998E-01 1.37764201370560E+01 3.36147043740981E-18 -3.22253761143207E-01 1.71601614204635E+01 -1.74550910254850E-16 -4.41711169495185E-01 8.34810873690077E+00 -2.16955051456397E+00 3.92303004488504E+00 7.80736421025432E+00 3.84308939154042E-16 3.04252719160410E+00 8.34810873690077E+00 2.16955051456397E+00 3.92303004488504E+00 Reduced coordinates (xred) 1.69733185882398E-01 1.69733185882398E-01 -6.32771180960876E-03 3.41046508141809E-01 3.41046508141809E-01 1.37855207376114E-02 6.96868591263505E-01 1.55718910992173E-01 1.31677109275946E-02 8.41030782258962E-01 3.39368377123586E-01 -1.08106834907088E-02 1.55718910992173E-01 6.96868591263505E-01 1.31677109275946E-02 3.39368377123586E-01 8.41030782258962E-01 -1.08106834907088E-02 6.72473272184185E-01 6.72473272184185E-01 -1.07526368620279E-02 8.37645033094494E-01 8.37645033094494E-01 -1.47385705806324E-02 5.90923246868775E-01 2.24075126148721E-01 1.30899690113247E-01 3.81103632538125E-01 3.81103632538125E-01 1.01519963391913E-01 2.24075126148721E-01 5.90923246868775E-01 1.30899690113247E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31954E-03 7.25695E-04 (free atoms) 5.24346691696381E-04 2.37152323972377E-20 -8.57875431363717E-04 -1.74684435019295E-04 -1.30476391321274E-20 9.05223233293167E-04 5.17530254383390E-04 3.10273112818801E-04 -1.29862227162099E-03 1.22009672203492E-06 -1.75655982326038E-04 1.24893962454862E-03 5.17530254383390E-04 -3.10273112818801E-04 -1.29862227162099E-03 1.22009672203492E-06 1.75655982326038E-04 1.24893962454862E-03 7.49703070027449E-04 2.76192008317292E-20 -7.16262501631963E-04 -8.74311867240732E-04 -1.66028365789368E-20 -1.23238056807969E-04 -9.46116682504212E-04 -6.54540572270938E-05 1.10552885048941E-03 6.29679203333772E-04 2.34082129547162E-20 -1.31953965032361E-03 -9.46116682504212E-04 6.54540572270938E-05 1.10552885048941E-03 Reduced forces (fred) -5.37093489145114E-03 -5.37093489145114E-03 2.57103060297314E-02 1.78930990105651E-03 1.78930990105651E-03 -2.71293074755545E-02 -3.46614918831540E-03 -7.13607771486815E-03 3.89193754707786E-02 -1.05133218769839E-03 1.02633704551823E-03 -3.74303993165516E-02 -7.13607771486815E-03 -3.46614918831540E-03 3.89193754707786E-02 1.02633704551823E-03 -1.05133218769839E-03 -3.74303993165516E-02 -7.67928250679235E-03 -7.67928250679235E-03 2.14662029489584E-02 8.95566270968703E-03 8.95566270968703E-03 3.69341286532186E-03 9.30406930752343E-03 1.00782637248676E-02 -3.31324153036960E-02 -6.44986619952742E-03 -6.44986619952742E-03 3.95462639304810E-02 1.00782637248676E-02 9.30406930752343E-03 -3.31324153036960E-02 Scale of Primitive Cell (acell) [bohr] 1.18280584908302E+01 1.18280584908302E+01 2.99697427968780E+01 Real space primitive translations (rprimd) [bohr] 1.02430986530590E+01 -5.91402924541512E+00 0.00000000000000E+00 1.02430986530590E+01 5.91402924541512E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697427968780E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101325907819E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277982706810E+01 1.18277982706810E+01 2.99697427968780E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.82612964660964E-06 0.00000000000000E+00 1.68832847536562E-06 0.00000000000000E+00 -5.96261258779536E-05 0.00000000000000E+00 1.68832847536562E-06 0.00000000000000E+00 -2.99226850602328E-06 Total energy (etotal) [Ha]= -8.68409764701816E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.74742E-06 Relative =-3.16374E-08 --- Iteration: (168/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978082850 -8.684E+01 9.314E-09 6.652E-04 1.231E-03 2.136E-03 ETOT 2 -86.840976397649 1.685E-06 1.977E-09 3.508E-05 1.099E-03 1.615E-03 ETOT 3 -86.840976319238 7.841E-08 3.673E-09 7.258E-06 2.201E-04 1.551E-03 ETOT 4 -86.840976307830 1.141E-08 1.825E-09 1.603E-06 5.349E-05 1.581E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.349E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.49280870E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95355431E-05 sigma(3 1)= 1.64607620E-06 sigma(3 3)= -2.88484742E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89988947 2 1.20000 2.63212485 3 1.90363 0.91418518 4 1.20000 2.59269232 5 1.90363 0.91418518 6 1.20000 2.59269232 7 1.90363 0.91191742 8 1.20000 2.62061854 9 1.41465 4.68070097 10 1.50737 2.82394282 11 1.41465 4.68070097 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810671414011730 Compensation charge over fine fft grid = 1.810664491667769 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04079 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04079 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07384 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01407 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01356 0.00000 0.00000 -0.01349 0.00000 0.00000 19.66933 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01407 0.00010 0.00000 19.53662 0.01711 0.00354 -0.07384 0.00000 0.00010 -0.01356 0.00000 0.01711 19.62372 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05141 0.04060 0.01485 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25246 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05141 1.26591 0.00606 0.00524 -1.85666 -0.03084 -0.02690 -0.01489 0.04060 0.00606 1.25246 -0.00157 -0.03084 -1.78742 0.00877 -0.00543 0.01485 0.00524 -0.00157 1.25179 -0.02690 0.00877 -1.78533 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01675 -0.11298 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27281 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01675 -0.00004 0.00000 0.45487 0.10463 0.00000 -0.00042 -0.00015 -0.11298 0.00007 0.00000 0.10463 0.97725 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03332 -0.00908 0.00362 0.00680 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01015 -0.00186 -0.00117 -0.00046 -0.00908 -0.03761 1.88983 0.01730 -0.00366 0.05863 0.00962 0.00842 0.00362 -0.02733 0.01730 1.90006 0.08639 0.00949 0.03559 0.00085 0.00680 -0.01015 -0.00366 0.08639 1.74708 0.00851 0.00086 0.02904 -0.01360 -0.00186 0.05863 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00086 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47728760827773E+00 2.87461717486361E-16 -1.89859883214797E-01 6.98644166211831E+00 3.71196789767984E-16 4.13839738082818E-01 8.73314442157865E+00 -3.20003694634478E+00 3.94972717778859E-01 1.20909598266856E+01 -2.96704504489388E+00 -3.24045596980859E-01 8.73314442157865E+00 3.20003694634478E+00 3.94972717778859E-01 1.20909598266856E+01 2.96704504489388E+00 -3.24045596980859E-01 1.37761611362223E+01 4.62177124537194E-16 -3.22739782715333E-01 1.71605938423167E+01 8.78694678813347E-17 -4.42441707539283E-01 8.34800694732550E+00 -2.16946672200262E+00 3.92301119253126E+00 7.80765478731214E+00 5.20865226733757E-16 3.04274461527524E+00 8.34800694732550E+00 2.16946672200262E+00 3.92301119253126E+00 Reduced coordinates (xred) 1.69737914972243E-01 1.69737914972243E-01 -6.33504632414876E-03 3.41031336602761E-01 3.41031336602761E-01 1.38085722330409E-02 6.96839686528890E-01 1.55747670203690E-01 1.31790372012037E-02 8.41047548822732E-01 3.39351970681633E-01 -1.08124150992325E-02 1.55747670203690E-01 6.96839686528891E-01 1.31790372012037E-02 3.39351970681632E-01 8.41047548822732E-01 -1.08124150992325E-02 6.72460012228376E-01 6.72460012228376E-01 -1.07688440524016E-02 8.37665372155693E-01 8.37665372155693E-01 -1.47629328825922E-02 5.90910651557184E-01 2.24077035995439E-01 1.30898940913826E-01 3.81117466748113E-01 3.81117466748113E-01 1.01527124972025E-01 2.24077035995439E-01 5.90910651557184E-01 1.30898940913826E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58062E-03 8.01013E-04 (free atoms) 4.81653465975802E-04 -2.26651957019082E-20 -9.62469819866614E-04 -1.02176913679408E-04 2.70540416329098E-21 9.17512233153052E-04 4.70328758204889E-04 1.12277115906987E-04 -1.58061893486577E-03 -1.09937663188690E-05 -7.65729415325104E-05 1.39156455806951E-03 4.70328758204889E-04 -1.12277115906987E-04 -1.58061893486577E-03 -1.09937663188690E-05 7.65729415325104E-05 1.39156455806951E-03 9.53454909580775E-04 -5.00438148033082E-20 -8.49548864082502E-04 -9.96421622323195E-04 5.24683197619549E-20 1.07973338143828E-04 -8.53397663684838E-04 -1.80737551062684E-04 1.30112006736568E-03 4.51615504043662E-04 -1.32900408386254E-20 -1.43759826848662E-03 -8.53397663684838E-04 1.80737551062684E-04 1.30112006736568E-03 Reduced forces (fred) -4.93362849719098E-03 -4.93362849719098E-03 2.88449994281922E-02 1.04660916757334E-03 1.04660916757334E-03 -2.74976308808592E-02 -4.15361753523401E-03 -5.48163904836407E-03 4.73707864197877E-02 -3.40244694970927E-04 5.65465367648306E-04 -4.17048701717946E-02 -5.48163904836407E-03 -4.15361753523401E-03 4.73707864197877E-02 5.65465367648306E-04 -3.40244694970927E-04 -4.17048701717946E-02 -9.76634166467452E-03 -9.76634166467452E-03 2.54607843205694E-02 1.02064543460754E-02 1.02064543460754E-02 -3.23593614337992E-03 7.67255633937903E-03 9.81033262711810E-03 -3.89942695599264E-02 -4.62594640735965E-03 -4.62594640735965E-03 4.30844898993441E-02 9.81033262711810E-03 7.67255633937903E-03 -3.89942695599264E-02 Scale of Primitive Cell (acell) [bohr] 1.18280693479001E+01 1.18280693479001E+01 2.99697703063456E+01 Real space primitive translations (rprimd) [bohr] 1.02431080552815E+01 -5.91403467395005E+00 0.00000000000000E+00 1.02431080552815E+01 5.91403467395005E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697703063456E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102325789604E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278091275120E+01 1.18278091275120E+01 2.99697703063456E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.49280870129763E-06 0.00000000000000E+00 1.64607619829601E-06 0.00000000000000E+00 -5.95355430602067E-05 0.00000000000000E+00 1.64607619829601E-06 0.00000000000000E+00 -2.88484741577321E-06 Total energy (etotal) [Ha]= -8.68409763078303E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.62351E-07 Relative = 1.86952E-09 --- Iteration: (169/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977119462 -8.684E+01 2.553E-09 2.665E-04 7.417E-04 1.859E-03 ETOT 2 -86.840976532588 5.869E-07 4.259E-10 3.991E-05 6.234E-04 1.511E-03 ETOT 3 -86.840976469206 6.338E-08 3.337E-09 3.981E-06 1.328E-04 1.590E-03 ETOT 4 -86.840976464057 5.149E-09 4.119E-10 1.607E-06 5.710E-05 1.552E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.710E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.53465511E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94195699E-05 sigma(3 1)= 1.66038179E-06 sigma(3 3)= -2.73076984E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89960114 2 1.20000 2.63210675 3 1.90363 0.91422805 4 1.20000 2.59199472 5 1.90363 0.91422805 6 1.20000 2.59199472 7 1.90363 0.91250262 8 1.20000 2.62053075 9 1.41465 4.68067658 10 1.50737 2.82369298 11 1.41465 4.68067658 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810642100233397 Compensation charge over fine fft grid = 1.810613930524725 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79090 0.00000 -0.00005 0.00045 0.00000 0.01216 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66909 0.00000 0.00000 -0.00061 0.01216 0.00000 -0.01406 0.00010 0.00000 19.53637 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62348 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43631 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25246 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05139 1.26591 0.00606 0.00524 -1.85665 -0.03084 -0.02690 -0.01489 0.04060 0.00606 1.25246 -0.00157 -0.03084 -1.78743 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02690 0.00876 -1.78535 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01670 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27276 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45483 0.10455 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10455 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00906 0.00364 0.00681 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00906 -0.03761 1.88974 0.01726 -0.00370 0.05862 0.00962 0.00842 0.00364 -0.02733 0.01726 1.90000 0.08637 0.00950 0.03558 0.00085 0.00681 -0.01016 -0.00370 0.08637 1.74702 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47724880235640E+00 3.50455343516992E-16 -1.89744053354954E-01 6.98661068272683E+00 6.00284654585220E-16 4.13455438877176E-01 8.73314311924461E+00 -3.20020507369156E+00 3.94795788408207E-01 1.20909466286586E+01 -2.96693598037963E+00 -3.24014830893769E-01 8.73314311924461E+00 3.20020507369156E+00 3.94795788408207E-01 1.20909466286586E+01 2.96693598037963E+00 -3.24014830893769E-01 1.37762896514078E+01 9.53756686014772E-17 -3.22505014193904E-01 1.71603609549271E+01 2.05439971722724E-16 -4.42071958415826E-01 8.34806773985226E+00 -2.16950115973118E+00 3.92303712459035E+00 7.80748327355767E+00 -7.11053809034638E-17 3.04264385193600E+00 8.34806773985226E+00 2.16950115973118E+00 3.92303712459035E+00 Reduced coordinates (xred) 1.69736104507120E-01 1.69736104507120E-01 -6.33118455935884E-03 3.41039755392326E-01 3.41039755392326E-01 1.37957561479160E-02 6.96854181186938E-01 1.55733469233257E-01 1.31731401088712E-02 8.41038098891345E-01 3.39360714769193E-01 -1.08113938649785E-02 1.55733469233257E-01 6.96854181186938E-01 1.31731401088712E-02 3.39360714769193E-01 8.41038098891345E-01 -1.08113938649785E-02 6.72466617403712E-01 6.72466617403712E-01 -1.07610158530796E-02 8.37654417610715E-01 8.37654417610715E-01 -1.47506027607201E-02 5.90916822238908E-01 2.24077202556704E-01 1.30899870798768E-01 3.81109282706527E-01 3.81109282706527E-01 1.01523812917441E-01 2.24077202556704E-01 5.90916822238908E-01 1.30899870798768E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55216E-03 7.89032E-04 (free atoms) 4.75004552837737E-04 2.95434561768231E-20 -9.42826974577502E-04 -1.10272369162122E-04 6.58789960526008E-21 9.58049056612843E-04 4.66543119830452E-04 1.26721410200504E-04 -1.55215701449796E-03 -5.58413172466704E-07 -1.01833579701422E-04 1.37279807558284E-03 4.66543119830452E-04 -1.26721410200505E-04 -1.55215701449796E-03 -5.58413172466705E-07 1.01833579701422E-04 1.37279807558284E-03 9.16456394843230E-04 -3.51907927320647E-20 -8.27831221087175E-04 -9.49854605424334E-04 -4.74188636041502E-21 9.28047942330816E-05 -8.96548608345404E-04 -1.04132989262397E-04 1.24370436947941E-03 5.29793830280326E-04 6.73485540096381E-21 -1.40888651630983E-03 -8.96548608345404E-04 1.04132989262397E-04 1.24370436947941E-03 Reduced forces (fred) -4.86552055988645E-03 -4.86552055988645E-03 2.82562939196389E-02 1.12953123531212E-03 1.12953123531212E-03 -2.87124959966448E-02 -4.02941478612765E-03 -5.52828367401349E-03 4.65177662430981E-02 -5.96527140420680E-04 6.07966907704242E-04 -4.11424226946478E-02 -5.52828367401349E-03 -4.02941478612765E-03 4.65177662430981E-02 6.07966907704242E-04 -5.96527140420680E-04 -4.11424226946478E-02 -9.38735724681017E-03 -9.38735724681017E-03 2.48098993024409E-02 9.72945855778706E-03 9.72945855778706E-03 -2.78133699364793E-03 8.56759393400004E-03 9.79928554444690E-03 -3.72735158843937E-02 -5.42673277199193E-03 -5.42673277199193E-03 4.22239844400996E-02 9.79928554444690E-03 8.56759393400004E-03 -3.72735158843937E-02 Scale of Primitive Cell (acell) [bohr] 1.18280635096647E+01 1.18280635096647E+01 2.99697555135194E+01 Real space primitive translations (rprimd) [bohr] 1.02431029993696E+01 -5.91403175483236E+00 0.00000000000000E+00 1.02431029993696E+01 5.91403175483236E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697555135194E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101788117121E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278032894050E+01 1.18278032894050E+01 2.99697555135194E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.53465511140587E-06 0.00000000000000E+00 1.66038178558347E-06 0.00000000000000E+00 -5.94195699252830E-05 0.00000000000000E+00 1.66038178558347E-06 0.00000000000000E+00 -2.73076983552250E-06 Total energy (etotal) [Ha]= -8.68409764640566E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.56226E-07 Relative =-1.79899E-09 --- Iteration: (170/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978176206 -8.684E+01 6.504E-09 5.308E-04 1.132E-03 1.957E-03 ETOT 2 -86.840976970941 1.205E-06 1.344E-09 5.351E-05 9.141E-04 1.505E-03 ETOT 3 -86.840976887505 8.344E-08 5.443E-09 1.010E-05 1.753E-04 1.561E-03 ETOT 4 -86.840976869730 1.778E-08 8.408E-10 1.159E-06 8.041E-05 1.503E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.041E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.50336287E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91961814E-05 sigma(3 1)= 1.68740776E-06 sigma(3 3)= -2.48426423E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89938891 2 1.20000 2.63206800 3 1.90363 0.91405530 4 1.20000 2.59197643 5 1.90363 0.91405530 6 1.20000 2.59197643 7 1.90363 0.91319985 8 1.20000 2.62180128 9 1.41465 4.68091810 10 1.50737 2.82155300 11 1.41465 4.68091810 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810574998285294 Compensation charge over fine fft grid = 1.810545325092499 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66889 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01405 0.00010 0.00000 19.53616 0.01708 0.00354 -0.07379 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62327 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05138 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26588 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25243 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25177 -0.01887 0.05138 1.26588 0.00606 0.00524 -1.85650 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25243 -0.00156 -0.03083 -1.78732 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25177 -0.02692 0.00875 -1.78525 Augmentation waves occupancies Rhoij: Atom # 1 1.16792 -0.00155 0.00000 0.01666 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27273 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45478 0.10444 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10444 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00901 0.00368 0.00684 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00901 -0.03760 1.88959 0.01722 -0.00377 0.05860 0.00963 0.00843 0.00368 -0.02733 0.01722 1.89990 0.08633 0.00950 0.03558 0.00086 0.00684 -0.01017 -0.00377 0.08633 1.74693 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47715984902908E+00 2.52178237295484E-16 -1.89513678318332E-01 6.98684025073701E+00 -1.16193550661506E-16 4.12894685762190E-01 8.73314858624162E+00 -3.20049473173521E+00 3.94500103045368E-01 1.20909542494895E+01 -2.96679290946230E+00 -3.23960813975550E-01 8.73314858624162E+00 3.20049473173521E+00 3.94500103045368E-01 1.20909542494895E+01 2.96679290946230E+00 -3.23960813975550E-01 1.37765148431455E+01 4.66646175767486E-16 -3.22067219329799E-01 1.71600122705094E+01 4.70914824383988E-16 -4.41484539454689E-01 8.34813908075482E+00 -2.16955049044112E+00 3.92303655519356E+00 7.80720084901912E+00 1.35528242545305E-16 3.04242408572935E+00 8.34813908075482E+00 2.16955049044112E+00 3.92303655519356E+00 Reduced coordinates (xred) 1.69731914601927E-01 1.69731914601927E-01 -6.32350331236614E-03 3.41051267202034E-01 3.41051267202034E-01 1.37770578685614E-02 6.96879562010524E-01 1.55709386674018E-01 1.31632857874558E-02 8.41027129174555E-01 3.39373486979575E-01 -1.08096011772310E-02 1.55709386674018E-01 6.96879562010524E-01 1.31632857874558E-02 3.39373486979575E-01 8.41027129174555E-01 -1.08096011772310E-02 6.72478212792509E-01 6.72478212792509E-01 -1.07464176006104E-02 8.37638148294908E-01 8.37638148294908E-01 -1.47310155782572E-02 5.90925005174385E-01 2.24076715229892E-01 1.30899969181276E-01 3.81095838362398E-01 3.81095838362398E-01 1.01516571017191E-01 2.24076715229892E-01 5.90925005174385E-01 1.30899969181276E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50330E-03 7.81209E-04 (free atoms) 4.93391404264454E-04 2.75334609012473E-21 -9.68662393773554E-04 -1.37908321592635E-04 3.51167514885319E-22 1.04303287974728E-03 4.91316006282488E-04 2.48273715705834E-04 -1.50330395500187E-03 7.81995745758448E-06 -1.49590728492813E-04 1.37917666053362E-03 4.91316006282488E-04 -2.48273715705834E-04 -1.50330395500187E-03 7.81995745758448E-06 1.49590728492813E-04 1.37917666053362E-03 7.76723333122559E-04 -2.65297594031522E-20 -8.42117691256469E-04 -8.69783069747489E-04 4.38773805819504E-20 6.18121115972190E-05 -9.61633645112175E-04 -1.15861772648298E-05 1.15578879064691E-03 6.62572016697316E-04 -2.34666786984719E-20 -1.35738789867180E-03 -9.61633645112175E-04 1.15861772648298E-05 1.15578879064691E-03 Reduced forces (fred) -5.05385444095189E-03 -5.05385444095189E-03 2.90305490840292E-02 1.41260787581859E-03 1.41260787581859E-03 -3.12594123673995E-02 -3.56429862280975E-03 -6.50089326663230E-03 4.50536115930803E-02 -9.64784083074879E-04 8.04582967354244E-04 -4.13335502611950E-02 -6.50089326663230E-03 -3.56429862280975E-03 4.50536115930803E-02 8.04582967354244E-04 -9.64784083074879E-04 -4.13335502611950E-02 -7.95604996877570E-03 -7.95604996877570E-03 2.52380386889111E-02 8.90926958134040E-03 8.90926958134040E-03 -1.85249221116149E-03 9.78158268286338E-03 9.91862460049670E-03 -3.46386764194850E-02 -6.78678732562879E-03 -6.78678732562879E-03 4.06805469808202E-02 9.91862460049670E-03 9.78158268286338E-03 -3.46386764194850E-02 Scale of Primitive Cell (acell) [bohr] 1.18280529031191E+01 1.18280529031191E+01 2.99697286388261E+01 Real space primitive translations (rprimd) [bohr] 1.02430938141011E+01 -5.91402645155955E+00 0.00000000000000E+00 1.02430938141011E+01 5.91402645155955E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697286388261E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100811308308E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277926830928E+01 1.18277926830928E+01 2.99697286388261E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.50336287157143E-06 0.00000000000000E+00 1.68740776072741E-06 0.00000000000000E+00 -5.91961814496606E-05 0.00000000000000E+00 1.68740776072741E-06 0.00000000000000E+00 -2.48426422675330E-06 Total energy (etotal) [Ha]= -8.68409768697301E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.05674E-07 Relative =-4.67145E-09 --- Iteration: (171/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976802812 -8.684E+01 1.255E-09 1.259E-04 6.430E-04 1.350E-03 ETOT 2 -86.840976530087 2.727E-07 2.131E-10 2.478E-05 5.070E-04 1.468E-03 ETOT 3 -86.840976489420 4.067E-08 2.206E-09 1.261E-06 6.867E-05 1.417E-03 ETOT 4 -86.840976486793 2.627E-09 2.202E-10 9.873E-07 5.251E-05 1.456E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.251E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66670947E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94667522E-05 sigma(3 1)= 1.68254293E-06 sigma(3 3)= -2.77249213E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946128 2 1.20000 2.63208666 3 1.90363 0.91457853 4 1.20000 2.59197339 5 1.90363 0.91457853 6 1.20000 2.59197339 7 1.90363 0.91278690 8 1.20000 2.62193849 9 1.41465 4.68054901 10 1.50737 2.82171411 11 1.41465 4.68054901 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810569370685275 Compensation charge over fine fft grid = 1.810568151250226 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01213 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66903 0.00000 0.00000 -0.00061 0.01213 0.00000 -0.01406 0.00010 0.00000 19.53631 0.01709 0.00354 -0.07379 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62342 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01888 0.05138 1.26586 0.00606 0.00524 -1.85641 -0.03083 -0.02691 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03083 -1.78721 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02691 0.00875 -1.78513 Augmentation waves occupancies Rhoij: Atom # 1 1.16792 -0.00155 0.00000 0.01668 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45481 0.10449 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10449 0.97720 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00903 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88964 0.01724 -0.00374 0.05861 0.00962 0.00842 0.00367 -0.02733 0.01724 1.89993 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01016 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47719215299081E+00 3.63794783110154E-16 -1.89599027757475E-01 6.98674214353787E+00 1.89537425069146E-16 4.13135779926601E-01 8.73315182408231E+00 -3.20037601317826E+00 3.94621950146420E-01 1.20909533904467E+01 -2.96685465974707E+00 -3.23978267298854E-01 8.73315182408231E+00 3.20037601317826E+00 3.94621950146420E-01 1.20909533904467E+01 2.96685465974707E+00 -3.23978267298854E-01 1.37764258587441E+01 4.52800754654388E-17 -3.22242173945797E-01 1.71601638542591E+01 6.40166815382156E-16 -4.41741381551124E-01 8.34810418756541E+00 -2.16952441132021E+00 3.92302923071853E+00 7.80730781195195E+00 2.06735380571314E-16 3.04250977641495E+00 8.34810418756541E+00 2.16952441132021E+00 3.92302923071853E+00 Reduced coordinates (xred) 1.69733430345262E-01 1.69733430345262E-01 -6.32634888912579E-03 3.41046355445295E-01 3.41046355445295E-01 1.37850974939598E-02 6.96869432080216E-01 1.55719525681298E-01 1.31673467182905E-02 8.41032005044165E-01 3.39368102174545E-01 -1.08101796494903E-02 1.55719525681298E-01 6.96869432080216E-01 1.31673467182905E-02 3.39368102174545E-01 8.41032005044166E-01 -1.08101796494903E-02 6.72473627001192E-01 6.72473627001192E-01 -1.07522514397024E-02 8.37645245968053E-01 8.37645245968054E-01 -1.47395803212217E-02 5.90920884272217E-01 2.24077136137080E-01 1.30899677647665E-01 3.81100922347408E-01 3.81100922347409E-01 1.01519393700679E-01 2.24077136137080E-01 5.90920884272218E-01 1.30899677647665E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45553E-03 7.67642E-04 (free atoms) 4.95424753926124E-04 -4.09527733804891E-22 -9.40644167027038E-04 -1.38573907633001E-04 4.04002434149158E-21 9.78717344958339E-04 4.96732962594767E-04 2.47397930352703E-04 -1.45552516432662E-03 2.69706511859685E-06 -1.39705225715856E-04 1.34351402167560E-03 4.96732962594767E-04 -2.47397930352703E-04 -1.45552516432662E-03 2.69706511859685E-06 1.39705225715856E-04 1.34351402167560E-03 7.90750588335317E-04 4.10152021963441E-20 -8.09173200042063E-04 -8.97567396327498E-04 -1.04700532450120E-20 1.96765513596863E-05 -9.36438665065858E-04 -6.88299056552983E-05 1.16980883055979E-03 6.23983236404046E-04 2.72504752168412E-20 -1.36417190506645E-03 -9.36438665065858E-04 6.88299056552983E-05 1.16980883055979E-03 Reduced forces (fred) -5.07468405971979E-03 -5.07468405971979E-03 2.81908605832061E-02 1.41942604721591E-03 1.41942604721591E-03 -2.93319038051219E-02 -3.62496573762121E-03 -6.55120259971196E-03 4.36217099103113E-02 -8.53846998813022E-04 7.98594396851148E-04 -4.02647651516778E-02 -6.55120259971196E-03 -3.62496573762121E-03 4.36217099103113E-02 7.98594396851149E-04 -8.53846998813022E-04 -4.02647651516778E-02 -8.09973537664137E-03 -8.09973537664137E-03 2.42507099599086E-02 9.19387035583319E-03 9.19387035583319E-03 -5.89701117152907E-04 9.18497052228467E-03 9.99909458086357E-03 -3.50588658361035E-02 -6.39152113054115E-03 -6.39152113054115E-03 4.08838765341001E-02 9.99909458086357E-03 9.18497052228467E-03 -3.50588658361035E-02 Scale of Primitive Cell (acell) [bohr] 1.18280571624789E+01 1.18280571624789E+01 2.99697394311230E+01 Real space primitive translations (rprimd) [bohr] 1.02430975027067E+01 -5.91402858123946E+00 0.00000000000000E+00 1.02430975027067E+01 5.91402858123946E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697394311230E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101203573438E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277969423589E+01 1.18277969423589E+01 2.99697394311230E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.66670946529416E-06 0.00000000000000E+00 1.68254293480749E-06 0.00000000000000E+00 -5.94667521786409E-05 0.00000000000000E+00 1.68254293480749E-06 0.00000000000000E+00 -2.77249212834799E-06 Total energy (etotal) [Ha]= -8.68409764867932E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.82937E-07 Relative = 4.40963E-09 --- Iteration: (172/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978295296 -8.684E+01 1.049E-08 7.844E-04 1.527E-03 1.784E-03 ETOT 2 -86.840976450136 1.845E-06 2.305E-09 7.506E-05 1.308E-03 1.505E-03 ETOT 3 -86.840976314532 1.356E-07 8.488E-09 1.199E-05 2.171E-04 1.448E-03 ETOT 4 -86.840976290325 2.421E-08 1.350E-09 4.021E-06 9.700E-05 1.523E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.700E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.55944234E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96112571E-05 sigma(3 1)= 1.65996622E-06 sigma(3 3)= -2.96067699E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89986950 2 1.20000 2.63211731 3 1.90363 0.91418490 4 1.20000 2.59197484 5 1.90363 0.91418490 6 1.20000 2.59197484 7 1.90363 0.91193491 8 1.20000 2.62069087 9 1.41465 4.68069682 10 1.50737 2.82393798 11 1.41465 4.68069682 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810660946429892 Compensation charge over fine fft grid = 1.810657561400377 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01219 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07305 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66916 0.00000 0.00000 -0.00061 0.01219 0.00000 -0.01406 0.00010 0.00000 19.53645 0.01711 0.00354 -0.07382 0.00000 0.00010 -0.01355 0.00000 0.01711 19.62355 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05141 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05141 1.26591 0.00606 0.00524 -1.85664 -0.03084 -0.02690 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78739 0.00877 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02690 0.00877 -1.78530 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01674 -0.11296 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27276 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01674 -0.00004 0.00000 0.45486 0.10462 0.00000 -0.00042 -0.00015 -0.11296 0.00007 0.00000 0.10462 0.97726 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00858 0.03332 -0.00909 0.00362 0.00680 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01015 -0.00186 -0.00117 -0.00046 -0.00909 -0.03761 1.88984 0.01731 -0.00366 0.05863 0.00962 0.00842 0.00362 -0.02733 0.01731 1.90005 0.08639 0.00949 0.03559 0.00085 0.00680 -0.01015 -0.00366 0.08639 1.74706 0.00851 0.00086 0.02904 -0.01360 -0.00186 0.05863 0.00949 0.00851 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00086 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47730826391713E+00 3.29076598631786E-16 -1.89883447571344E-01 6.98648931993871E+00 2.26289709025824E-16 4.13793634391884E-01 8.73315244842024E+00 -3.19999532057991E+00 3.95000283751691E-01 1.20909405770791E+01 -2.96700772058815E+00 -3.24017430780597E-01 8.73315244842024E+00 3.19999532057991E+00 3.95000283751691E-01 1.20909405770791E+01 2.96700772058815E+00 -3.24017430780597E-01 1.37761252880690E+01 1.53090201801405E-16 -3.22819167598877E-01 1.71605975151408E+01 3.40079427645117E-16 -4.42530917445574E-01 8.34801905837003E+00 -2.16944372461418E+00 3.92304439144022E+00 7.80762721013273E+00 2.03953219321286E-16 3.04280602415028E+00 8.34801905837003E+00 2.16944372461418E+00 3.92304439144022E+00 Reduced coordinates (xred) 1.69738906927717E-01 1.69738906927717E-01 -6.33583198601592E-03 3.41033630159868E-01 3.41033630159868E-01 1.38070325661474E-02 6.96836492132623E-01 1.55751566285943E-01 1.31799557269942E-02 8.41043372777539E-01 3.39354153997671E-01 -1.08114742397179E-02 1.55751566285943E-01 6.96836492132623E-01 1.31799557269942E-02 3.39354153997671E-01 8.41043372777539E-01 -1.08114742397179E-02 6.72458197727346E-01 6.72458197727346E-01 -1.07714918489855E-02 8.37665470925279E-01 8.37665470925279E-01 -1.47659081263478E-02 5.90909241635280E-01 2.24079549944143E-01 1.30900036078755E-01 3.81116083983348E-01 3.81116083983349E-01 1.01529164240658E-01 2.24079549944143E-01 5.90909241635280E-01 1.30900036078755E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52348E-03 7.83940E-04 (free atoms) 4.70232180249078E-04 -3.00581525806527E-21 -9.21624610986044E-04 -1.15768017554597E-04 7.91398924701277E-21 8.85472250906549E-04 4.76369998560186E-04 1.18025787757037E-04 -1.52347690707440E-03 -3.95502012364296E-06 -9.74272501901305E-05 1.34606848418546E-03 4.76369998560186E-04 -1.18025787757037E-04 -1.52347690707440E-03 -3.95502012364296E-06 9.74272501901305E-05 1.34606848418546E-03 9.42697618862744E-04 3.36453410626473E-21 -8.03523543251476E-04 -9.88209172970438E-04 -2.98544609398877E-20 6.78824247742921E-05 -8.58464699792743E-04 -1.98654915138050E-04 1.28292523218707E-03 4.63146834125613E-04 8.86887836321455E-21 -1.43924014003957E-03 -8.58464699792743E-04 1.98654915138050E-04 1.28292523218707E-03 Reduced forces (fred) -4.81663949631833E-03 -4.81663949631833E-03 2.76208805547371E-02 1.18582442713423E-03 1.18582442713423E-03 -2.65374025229827E-02 -4.18150117024030E-03 -5.57751850685077E-03 4.56582573605334E-02 -5.35676488811865E-04 6.16699893574091E-04 -4.03413671651023E-02 -5.57751850685077E-03 -4.18150117024030E-03 4.56582573605334E-02 6.16699893574091E-04 -5.35676488811866E-04 -4.03413671651023E-02 -9.65615450157919E-03 -9.65615450157919E-03 2.40814183415988E-02 1.01223343128755E-02 1.01223343128755E-02 -2.03442087386384E-03 7.61849535760459E-03 9.96819969600298E-03 -3.84489782244258E-02 -4.74406352339089E-03 -4.74406352339089E-03 4.31337005584999E-02 9.96819969600298E-03 7.61849535760459E-03 -3.84489782244258E-02 Scale of Primitive Cell (acell) [bohr] 1.18280704847677E+01 1.18280704847677E+01 2.99697731869222E+01 Real space primitive translations (rprimd) [bohr] 1.02431090398088E+01 -5.91403524238383E+00 0.00000000000000E+00 1.02431090398088E+01 5.91403524238383E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697731869222E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102430489521E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278102643545E+01 1.18278102643545E+01 2.99697731869222E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.55944234055954E-06 0.00000000000000E+00 1.65996621659027E-06 0.00000000000000E+00 -5.96112570838427E-05 0.00000000000000E+00 1.65996621659027E-06 0.00000000000000E+00 -2.96067699256180E-06 Total energy (etotal) [Ha]= -8.68409762903245E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.96469E-07 Relative = 2.26240E-09 --- Iteration: (173/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977846214 -8.684E+01 5.803E-09 5.814E-04 1.301E-03 2.180E-03 ETOT 2 -86.840976665973 1.180E-06 1.075E-09 1.054E-04 1.027E-03 1.547E-03 ETOT 3 -86.840976494450 1.715E-07 7.895E-09 7.025E-06 1.823E-04 1.647E-03 ETOT 4 -86.840976484844 9.606E-09 1.132E-09 4.449E-06 1.067E-04 1.574E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.067E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.47631157E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93103751E-05 sigma(3 1)= 1.66380171E-06 sigma(3 3)= -2.60949409E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946660 2 1.20000 2.63209081 3 1.90363 0.91423017 4 1.20000 2.59201238 5 1.90363 0.91423017 6 1.20000 2.59201238 7 1.90363 0.91285826 8 1.20000 2.62048624 9 1.41465 4.68065235 10 1.50737 2.82182827 11 1.41465 4.68065235 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810643214616088 Compensation charge over fine fft grid = 1.810597056802185 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66901 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01405 0.00010 0.00000 19.53629 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62340 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43631 -0.00719 -0.00567 -0.00208 0.05139 0.04059 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25246 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05139 1.26591 0.00606 0.00524 -1.85665 -0.03084 -0.02691 -0.01489 0.04059 0.00606 1.25246 -0.00157 -0.03084 -1.78744 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02691 0.00876 -1.78536 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01670 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27274 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01670 -0.00004 0.00000 0.45481 0.10451 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10451 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00905 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00905 -0.03761 1.88971 0.01725 -0.00372 0.05861 0.00963 0.00842 0.00365 -0.02733 0.01725 1.89998 0.08636 0.00950 0.03558 0.00085 0.00682 -0.01016 -0.00372 0.08636 1.74700 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47722302573716E+00 2.58596470661281E-16 -1.89672235388963E-01 6.98668449797123E+00 2.06888771099205E-16 4.13295374847102E-01 8.73315490449263E+00 -3.20027229457604E+00 3.94723117234348E-01 1.20909495672562E+01 -2.96689017796738E+00 -3.23979891836511E-01 8.73315490449263E+00 3.20027229457604E+00 3.94723117234348E-01 1.20909495672562E+01 2.96689017796738E+00 -3.23979891836511E-01 1.37763397714364E+01 -9.02973308250534E-17 -3.22398616437368E-01 1.71602787226394E+01 1.68165670696265E-15 -4.41962308396533E-01 8.34808330981629E+00 -2.16949810177809E+00 3.92303651167140E+00 7.80738153375789E+00 2.68881569316349E-16 3.04259028005974E+00 8.34808330981629E+00 2.16949810177809E+00 3.92303651167140E+00 Reduced coordinates (xred) 1.69734886074818E-01 1.69734886074819E-01 -6.32878969566543E-03 3.41043438550348E-01 3.41043438550348E-01 1.37904185303377E-02 6.96860603078128E-01 1.55728397866701E-01 1.31707183809521E-02 8.41034567243325E-01 3.39364810159016E-01 -1.08102305899065E-02 1.55728397866701E-01 6.96860603078128E-01 1.31707183809521E-02 3.39364810159015E-01 8.41034567243325E-01 -1.08102305899065E-02 6.72469221653398E-01 6.72469221653398E-01 -1.07574682051980E-02 8.37650600045089E-01 8.37650600045089E-01 -1.47469475303883E-02 5.90917462323551E-01 2.24078273668604E-01 1.30899881049380E-01 3.81104405833762E-01 3.81104405833762E-01 1.01522049197583E-01 2.24078273668604E-01 5.90917462323551E-01 1.30899881049380E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57363E-03 7.97226E-04 (free atoms) 4.82393289849383E-04 -9.30128023598148E-21 -9.68528611875987E-04 -1.19543957361853E-04 1.23234408529753E-20 1.00300401514499E-03 4.56187561203951E-04 1.34783652455404E-04 -1.57362775521999E-03 3.68190975983212E-06 -1.14631781395613E-04 1.39576511819624E-03 4.56187561203951E-04 -1.34783652455404E-04 -1.57362775521999E-03 3.68190975983212E-06 1.14631781395613E-04 1.39576511819624E-03 9.10220192553926E-04 -1.53289589218220E-21 -8.51137134176000E-04 -9.30936981713692E-04 -3.34047297243390E-20 1.15176969051301E-04 -9.14252710323348E-04 -8.04415284900928E-05 1.23215541717360E-03 5.66633935391367E-04 -5.62528216031868E-21 -1.40710079844401E-03 -9.14252710323348E-04 8.04415284900928E-05 1.23215541717360E-03 Reduced forces (fred) -4.94120299519919E-03 -4.94120299519919E-03 2.90265588977471E-02 1.22450078100958E-03 1.22450078100958E-03 -3.00597780626132E-02 -3.87566046677427E-03 -5.46988969416340E-03 4.71612280318171E-02 -7.15650008339108E-04 6.40221664221734E-04 -4.18307295354654E-02 -5.46988969416340E-03 -3.87566046677427E-03 4.71612280318171E-02 6.40221664221734E-04 -7.15650008339108E-04 -4.18307295354654E-02 -9.32347699766413E-03 -9.32347699766413E-03 2.55083658368812E-02 9.53568115307248E-03 9.53568115307248E-03 -3.45182479364859E-03 8.88904884051825E-03 9.84051612515200E-03 -3.69273879462296E-02 -5.80408840183395E-03 -5.80408840183395E-03 4.21704570213891E-02 9.84051612515200E-03 8.88904884051825E-03 -3.69273879462296E-02 Scale of Primitive Cell (acell) [bohr] 1.18280607354562E+01 1.18280607354562E+01 2.99697484842748E+01 Real space primitive translations (rprimd) [bohr] 1.02431005969050E+01 -5.91403036772808E+00 0.00000000000000E+00 1.02431005969050E+01 5.91403036772808E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697484842748E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101532626478E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278005152575E+01 1.18278005152575E+01 2.99697484842748E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.47631157042470E-06 0.00000000000000E+00 1.66380171361394E-06 0.00000000000000E+00 -5.93103751271571E-05 0.00000000000000E+00 1.66380171361394E-06 0.00000000000000E+00 -2.60949409489516E-06 Total energy (etotal) [Ha]= -8.68409764848437E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.94519E-07 Relative =-2.23995E-09 --- Iteration: (174/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978246898 -8.684E+01 1.049E-08 6.094E-04 1.204E-03 2.023E-03 ETOT 2 -86.840976889769 1.357E-06 1.525E-09 5.795E-05 1.004E-03 1.467E-03 ETOT 3 -86.840976799119 9.065E-08 5.678E-09 1.114E-05 1.983E-04 1.520E-03 ETOT 4 -86.840976780346 1.877E-08 9.705E-10 9.616E-07 7.952E-05 1.467E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.952E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.53813404E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91723046E-05 sigma(3 1)= 1.68794186E-06 sigma(3 3)= -2.45392114E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89948047 2 1.20000 2.63250609 3 1.90363 0.91409151 4 1.20000 2.59195870 5 1.90363 0.91409151 6 1.20000 2.59195870 7 1.90363 0.91338754 8 1.20000 2.62304377 9 1.41465 4.68086740 10 1.50737 2.82150590 11 1.41465 4.68086740 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810562417670314 Compensation charge over fine fft grid = 1.810530277013972 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01209 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66883 0.00000 0.00000 -0.00061 0.01209 0.00000 -0.01405 0.00010 0.00000 19.53610 0.01708 0.00354 -0.07378 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62321 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25176 -0.01887 0.05137 1.26586 0.00606 0.00524 -1.85641 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25242 -0.00156 -0.03083 -1.78723 0.00874 -0.00543 0.01487 0.00524 -0.00156 1.25176 -0.02692 0.00874 -1.78517 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01663 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01663 -0.00004 0.00000 0.45478 0.10441 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10441 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00900 0.00369 0.00685 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00900 -0.03760 1.88954 0.01721 -0.00379 0.05860 0.00963 0.00843 0.00369 -0.02733 0.01721 1.89988 0.08633 0.00950 0.03558 0.00086 0.00685 -0.01017 -0.00379 0.08633 1.74690 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47711717849489E+00 4.01732151878785E-16 -1.89404075836860E-01 6.98688398502633E+00 4.47726733822579E-16 4.12773208937467E-01 8.73316412042800E+00 -3.20061589846233E+00 3.94391468455305E-01 1.20909647246460E+01 -2.96675729211821E+00 -3.23963693893150E-01 8.73316412042800E+00 3.20061589846233E+00 3.94391468455305E-01 1.20909647246460E+01 2.96675729211821E+00 -3.23963693893150E-01 1.37766411864761E+01 1.32318166979026E-15 -3.21889773615932E-01 1.71599127016070E+01 1.03704055984939E-15 -4.41282605578327E-01 8.34813841736837E+00 -2.16955796671484E+00 3.92300800867585E+00 7.80708794809361E+00 1.13893794704843E-16 3.04233335039798E+00 8.34813841736837E+00 2.16955796671484E+00 3.92300800867585E+00 Reduced coordinates (xred) 1.69729885950217E-01 1.69729885950217E-01 -6.31984822578656E-03 3.41053511012027E-01 3.41053511012027E-01 1.37730089525771E-02 6.96890787007350E-01 1.55699950694732E-01 1.31596651823347E-02 8.41024898011400E-01 3.39377118023374E-01 -1.08097007259409E-02 1.55699950694732E-01 6.96890787007350E-01 1.31596651823347E-02 3.39377118023374E-01 8.41024898011401E-01 -1.08097007259409E-02 6.72484594945349E-01 6.72484594945349E-01 -1.07405002014724E-02 8.37633555685964E-01 8.37633555685964E-01 -1.47242823556594E-02 5.90925793716269E-01 2.24076122376700E-01 1.30899058501420E-01 3.81090449073339E-01 3.81090449073339E-01 1.01513575892236E-01 2.24076122376699E-01 5.90925793716269E-01 1.30899058501420E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46676E-03 7.73763E-04 (free atoms) 5.01544840035599E-04 2.01208966106507E-20 -9.66972475897742E-04 -1.47867571023291E-04 -1.45707953511110E-20 1.04290136381573E-03 5.04865164741781E-04 3.03128569510078E-04 -1.46675683307461E-03 1.08938989857739E-05 -1.56966856487031E-04 1.36952024453293E-03 5.04865164741781E-04 -3.03128569510078E-04 -1.46675683307461E-03 1.08938989857739E-05 1.56966856487031E-04 1.36952024453293E-03 7.09011963886266E-04 -5.02248369475395E-20 -8.36154628068165E-04 -8.43185318483509E-04 3.85412079446001E-20 3.68214852663225E-05 -9.78975674178568E-04 8.72802423990785E-06 1.12781232180363E-03 7.06929306486962E-04 2.57873133874480E-20 -1.33774721164006E-03 -9.78975674178568E-04 -8.72802423990790E-06 1.12781232180363E-03 Reduced forces (fred) -5.13736920669577E-03 -5.13736920669577E-03 2.89798934426623E-02 1.51462091802208E-03 1.51462091802208E-03 -3.12554608822012E-02 -3.37866978788223E-03 -6.96408939868904E-03 4.39582902184839E-02 -1.03989303827278E-03 8.16718650968163E-04 -4.10441369774109E-02 -6.96408939868904E-03 -3.37866978788224E-03 4.39582902184839E-02 8.16718650968163E-04 -1.03989303827278E-03 -4.10441369774109E-02 -7.26247374051272E-03 -7.26247374051272E-03 2.50593192950063E-02 8.63682355979911E-03 8.63682355979911E-03 -1.10352956885138E-03 1.00793542174638E-02 9.97611871800581E-03 -3.38002184383241E-02 -7.24114089220643E-03 -7.24114089220643E-03 4.00919081078863E-02 9.97611871800581E-03 1.00793542174638E-02 -3.38002184383241E-02 Scale of Primitive Cell (acell) [bohr] 1.18280491231877E+01 1.18280491231877E+01 2.99697190612972E+01 Real space primitive translations (rprimd) [bohr] 1.02430905406805E+01 -5.91402456159383E+00 0.00000000000000E+00 1.02430905406805E+01 5.91402456159383E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697190612972E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100463196304E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277889032445E+01 1.18277889032445E+01 2.99697190612972E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.53813403679489E-06 0.00000000000000E+00 1.68794185867235E-06 0.00000000000000E+00 -5.91723045917259E-05 0.00000000000000E+00 1.68794185867235E-06 0.00000000000000E+00 -2.45392114304673E-06 Total energy (etotal) [Ha]= -8.68409767803457E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.95502E-07 Relative =-3.40279E-09 --- Iteration: (175/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977189926 -8.684E+01 3.413E-09 2.856E-04 9.774E-04 1.456E-03 ETOT 2 -86.840976558288 6.316E-07 7.280E-10 4.264E-05 7.974E-04 1.447E-03 ETOT 3 -86.840976486328 7.196E-08 4.028E-09 3.658E-06 1.131E-04 1.389E-03 ETOT 4 -86.840976478105 8.223E-09 4.850E-10 1.856E-06 7.443E-05 1.443E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.443E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.69408059E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.94890701E-05 sigma(3 1)= 1.68155601E-06 sigma(3 3)= -2.79555647E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89918031 2 1.20000 2.63207482 3 1.90363 0.91430421 4 1.20000 2.59196880 5 1.90363 0.91430421 6 1.20000 2.59196880 7 1.90363 0.91279338 8 1.20000 2.62197775 9 1.41465 4.68053167 10 1.50737 2.82172669 11 1.41465 4.68053167 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810569180569914 Compensation charge over fine fft grid = 1.810566155597894 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07379 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66902 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53630 0.01709 0.00354 -0.07379 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62341 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01888 0.05138 1.26586 0.00606 0.00524 -1.85637 -0.03083 -0.02692 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03083 -1.78717 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25174 -0.02692 0.00875 -1.78510 Augmentation waves occupancies Rhoij: Atom # 1 1.16792 -0.00155 0.00000 0.01668 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27274 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45481 0.10448 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10448 0.97720 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00853 0.03330 -0.00903 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00903 -0.03760 1.88964 0.01724 -0.00374 0.05861 0.00962 0.00842 0.00367 -0.02733 0.01724 1.89992 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01016 -0.00374 0.08635 1.74694 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718058430542E+00 3.11878643550498E-16 -1.89564271229011E-01 6.98675274452860E+00 1.77902431907842E-16 4.13112522171298E-01 8.73316353194102E+00 -3.20040156238032E+00 3.94600731750789E-01 1.20909566824836E+01 -2.96684044727834E+00 -3.23973972251823E-01 8.73316353194102E+00 3.20040156238032E+00 3.94600731750789E-01 1.20909566824836E+01 2.96684044727834E+00 -3.23973972251823E-01 1.37764576820470E+01 -4.10285010012192E-17 -3.22207406730545E-01 1.71601514155888E+01 2.71561472018720E-16 -4.41719647015999E-01 8.34809812564488E+00 -2.16951485989533E+00 3.92302082914948E+00 7.80726573594212E+00 8.73249103786718E-16 3.04249186170757E+00 8.34809812564488E+00 2.16951485989533E+00 3.92302082914948E+00 Reduced coordinates (xred) 1.69732874765460E-01 1.69732874765460E-01 -6.32518950849098E-03 3.41046891253475E-01 3.41046891253475E-01 1.37843221938558E-02 6.96872201101798E-01 1.55717945503614E-01 1.31666394322675E-02 8.41031009372620E-01 3.39369482707391E-01 -1.08100369179578E-02 1.55717945503614E-01 6.96872201101798E-01 1.31666394322675E-02 3.39369482707391E-01 8.41031009372620E-01 -1.08100369179578E-02 6.72475216562741E-01 6.72475216562741E-01 -1.07510919404639E-02 8.37644683835216E-01 8.37644683835216E-01 -1.47388558977160E-02 5.90919812620755E-01 2.24077659805827E-01 1.30899404351100E-01 3.81098888967837E-01 3.81098888967837E-01 1.01518801399516E-01 2.24077659805827E-01 5.90919812620755E-01 1.30899404351100E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44261E-03 7.65840E-04 (free atoms) 5.02362264414789E-04 6.60924927428035E-21 -9.43254144479304E-04 -1.44885302449998E-04 6.46502285606214E-21 9.74052750366328E-04 4.97267795328140E-04 2.69850040998447E-04 -1.44261403609419E-03 4.05124206318839E-06 -1.45570501153578E-04 1.34216332817014E-03 4.97267795328140E-04 -2.69850040998447E-04 -1.44261403609419E-03 4.05124206318839E-06 1.45570501153578E-04 1.34216332817014E-03 7.71722532953347E-04 -1.67205613994546E-20 -8.09661023872961E-04 -8.89918520958350E-04 1.57062035407299E-20 1.09278051575209E-05 -9.39018630445103E-04 -7.46609816748484E-05 1.16555519749183E-03 6.36118212147761E-04 -4.26341389684947E-20 -1.36227436630713E-03 -9.39018630445103E-04 7.46609816748484E-05 1.16555519749183E-03 Reduced forces (fred) -5.14574537939270E-03 -5.14574537939270E-03 2.82690794073333E-02 1.48407419990529E-03 1.48407419990529E-03 -2.91921055509778E-02 -3.49766146931822E-03 -6.68946300792085E-03 4.32347644366752E-02 -9.02405323345271E-04 8.19410792887305E-04 -4.02242830563941E-02 -6.68946300792085E-03 -3.49766146931822E-03 4.32347644366752E-02 8.19410792887305E-04 -9.02405323345271E-04 -4.02242830563941E-02 -7.90482872503155E-03 -7.90482872503155E-03 2.42653286082537E-02 9.11552168949617E-03 9.11552168949617E-03 -3.27503455515009E-04 9.17691171553314E-03 1.00600060271058E-02 -3.49313836831486E-02 -6.51582051991906E-03 -6.51582051991906E-03 4.08270055966407E-02 1.00600060271058E-02 9.17691171553314E-03 -3.49313836831486E-02 Scale of Primitive Cell (acell) [bohr] 1.18280565264802E+01 1.18280565264802E+01 2.99697378196397E+01 Real space primitive translations (rprimd) [bohr] 1.02430969519318E+01 -5.91402826324010E+00 0.00000000000000E+00 1.02430969519318E+01 5.91402826324010E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697378196397E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101145001208E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277963063742E+01 1.18277963063742E+01 2.99697378196397E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.69408059034528E-06 0.00000000000000E+00 1.68155601282973E-06 0.00000000000000E+00 -5.94890701457806E-05 0.00000000000000E+00 1.68155601282973E-06 0.00000000000000E+00 -2.79555647277925E-06 Total energy (etotal) [Ha]= -8.68409764781047E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.02241E-07 Relative = 3.48040E-09 --- Iteration: (176/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977327473 -8.684E+01 5.368E-09 3.622E-04 1.053E-03 1.594E-03 ETOT 2 -86.840976472943 8.545E-07 1.081E-09 2.834E-05 9.159E-04 1.491E-03 ETOT 3 -86.840976420769 5.217E-08 3.282E-09 5.223E-06 1.575E-04 1.478E-03 ETOT 4 -86.840976409748 1.102E-08 6.176E-10 1.487E-06 6.080E-05 1.519E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.080E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.61203607E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95749028E-05 sigma(3 1)= 1.66995855E-06 sigma(3 3)= -2.89625740E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89982542 2 1.20000 2.63208822 3 1.90363 0.91422160 4 1.20000 2.59263608 5 1.90363 0.91422160 6 1.20000 2.59263608 7 1.90363 0.91246774 8 1.20000 2.62067276 9 1.41465 4.68065968 10 1.50737 2.82379981 11 1.41465 4.68065968 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810634130645538 Compensation charge over fine fft grid = 1.810624571629778 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01217 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66912 0.00000 0.00000 -0.00061 0.01217 0.00000 -0.01406 0.00010 0.00000 19.53641 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62352 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43629 -0.00719 -0.00567 -0.00208 0.05140 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05140 1.26590 0.00606 0.00524 -1.85658 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25244 -0.00157 -0.03084 -1.78735 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78527 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01672 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01672 -0.00004 0.00000 0.45483 0.10456 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10456 0.97723 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03331 -0.00907 0.00364 0.00681 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00907 -0.03761 1.88979 0.01728 -0.00369 0.05862 0.00962 0.00842 0.00364 -0.02733 0.01728 1.90001 0.08637 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00369 0.08637 1.74702 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47727443449281E+00 8.59191698541792E-16 -1.89785347622713E-01 6.98660840101049E+00 -7.10246593932708E-15 4.13522069546397E-01 8.73315935824830E+00 -3.20011104219556E+00 3.94878964785039E-01 1.20909376654048E+01 -2.96693471699813E+00 -3.23989581399638E-01 8.73315935824830E+00 3.20011104219556E+00 3.94878964785039E-01 1.20909376654048E+01 2.96693471699815E+00 -3.23989581399639E-01 1.37762113014794E+01 -6.50380130863772E-15 -3.22654177492972E-01 1.71604523011260E+01 -1.15407921838632E-14 -4.42294018820798E-01 8.34805510566986E+00 -2.16945342115557E+00 3.92306252096227E+00 7.80748737541503E+00 -5.10978504128338E-16 3.04272499443901E+00 8.34805510566986E+00 2.16945342115558E+00 3.92306252096226E+00 Reduced coordinates (xred) 1.69737308775076E-01 1.69737308775077E-01 -6.33256067347594E-03 3.41039549737418E-01 3.41039549737417E-01 1.37979755973032E-02 6.96846831367023E-01 1.55742168723879E-01 1.31759118103877E-02 8.41037322057096E-01 3.39360290242585E-01 -1.08105483773488E-02 1.55742168723878E-01 6.96846831367023E-01 1.31759118103877E-02 3.39360290242584E-01 8.41037322057098E-01 -1.08105483773488E-02 6.72462606987470E-01 6.72462606987469E-01 -1.07659900045951E-02 8.37658644961409E-01 8.37658644961407E-01 -1.47580081643933E-02 5.90912006127836E-01 2.24080559938706E-01 1.30900682012714E-01 3.81109377578255E-01 3.81109377578254E-01 1.01526492331175E-01 2.24080559938705E-01 5.90912006127836E-01 1.30900682012713E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51943E-03 7.83693E-04 (free atoms) 4.79120630738299E-04 -1.23795667400715E-20 -9.36798495684315E-04 -1.26941357172605E-04 -1.46627722887802E-21 9.36490568851866E-04 4.72020507018043E-04 1.48195275766406E-04 -1.51942798028105E-03 1.61493847846999E-06 -1.19051688233177E-04 1.35557308788447E-03 4.72020507018043E-04 -1.48195275766406E-04 -1.51942798028105E-03 1.61493847846998E-06 1.19051688233177E-04 1.35557308788447E-03 9.10806299797143E-04 4.56940400374488E-20 -8.13610223989130E-04 -9.56401989671332E-04 1.90157233470189E-20 6.72626199565565E-05 -8.88638823301291E-04 -1.54622929562188E-04 1.24886005775740E-03 5.23423171918051E-04 -1.60237678346274E-20 -1.42335479985663E-03 -8.88638823301291E-04 1.54622929562188E-04 1.24886005775740E-03 Reduced forces (fred) -4.90768332645142E-03 -4.90768332645142E-03 2.80756296422964E-02 1.30027375584541E-03 1.30027375584541E-03 -2.80664011478608E-02 -3.95852419869311E-03 -5.71138781685066E-03 4.55368976776074E-02 -7.20617645056994E-04 6.87533673566061E-04 -4.06262052552801E-02 -5.71138781685066E-03 -3.95852419869311E-03 4.55368976776074E-02 6.87533673566061E-04 -7.20617645056994E-04 -4.06262052552801E-02 -9.32948532033238E-03 -9.32948532033238E-03 2.43837062368664E-02 9.79652679714959E-03 9.79652679714959E-03 -2.01584483255531E-03 8.18797634433544E-03 1.00168666808244E-02 -3.74280409481670E-02 -5.36147894433634E-03 -5.36147894433634E-03 4.26576071529325E-02 1.00168666808244E-02 8.18797634433544E-03 -3.74280409481670E-02 Scale of Primitive Cell (acell) [bohr] 1.18280667794061E+01 1.18280667794061E+01 2.99697637983371E+01 Real space primitive translations (rprimd) [bohr] 1.02431058309657E+01 -5.91403338970304E+00 0.00000000000000E+00 1.02431058309657E+01 5.91403338970304E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697637983371E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102089243997E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278065590745E+01 1.18278065590745E+01 2.99697637983371E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.61203606756433E-06 0.00000000000000E+00 1.66995855248069E-06 0.00000000000000E+00 -5.95749028106233E-05 0.00000000000000E+00 1.66995855248069E-06 0.00000000000000E+00 -2.89625739670446E-06 Total energy (etotal) [Ha]= -8.68409764097478E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.83569E-08 Relative = 7.87150E-10 --- Iteration: (177/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976850317 -8.684E+01 1.621E-09 1.630E-04 6.889E-04 1.867E-03 ETOT 2 -86.840976528560 3.218E-07 3.890E-10 3.038E-05 5.456E-04 1.533E-03 ETOT 3 -86.840976479262 4.930E-08 2.456E-09 1.792E-06 9.251E-05 1.582E-03 ETOT 4 -86.840976477033 2.229E-09 3.030E-10 1.232E-06 5.716E-05 1.544E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.716E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.52882505E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93792761E-05 sigma(3 1)= 1.66910537E-06 sigma(3 3)= -2.67526590E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89946161 2 1.20000 2.63209791 3 1.90363 0.91422523 4 1.20000 2.59200361 5 1.90363 0.91422523 6 1.20000 2.59200361 7 1.90363 0.91285375 8 1.20000 2.62056009 9 1.41465 4.68063113 10 1.50737 2.82185341 11 1.41465 4.68063113 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810626810460430 Compensation charge over fine fft grid = 1.810597065507331 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01215 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66902 0.00000 0.00000 -0.00061 0.01215 0.00000 -0.01406 0.00010 0.00000 19.53630 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62341 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78738 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78530 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01669 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27273 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45481 0.10451 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10451 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00905 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88972 0.01726 -0.00372 0.05861 0.00963 0.00842 0.00365 -0.02733 0.01726 1.89998 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08636 1.74699 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47722387958877E+00 2.88162962598256E-16 -1.89663030270509E-01 6.98669440380079E+00 3.36624251227733E-16 4.13288425201800E-01 8.73316437372148E+00 -3.20026636889772E+00 3.94729450848711E-01 1.20909477964211E+01 -2.96688016093882E+00 -3.23976452329100E-01 8.73316437372148E+00 3.20026636889772E+00 3.94729450848711E-01 1.20909477964211E+01 2.96688016093882E+00 -3.23976452329100E-01 1.37763398550036E+01 -1.32417232789281E-16 -3.22416401133662E-01 1.71602917551323E+01 4.11887426916593E-16 -4.41991611364250E-01 8.34807933357010E+00 -2.16948135919769E+00 3.92304448584678E+00 7.80735676765033E+00 3.45571827510534E-17 3.04260025685109E+00 8.34807933357010E+00 2.16948135919769E+00 3.92304448584678E+00 Reduced coordinates (xred) 1.69734917411011E-01 1.69734917411011E-01 -6.32848216302196E-03 3.41043901304780E-01 3.41043901304780E-01 1.37901858013270E-02 6.96860521853398E-01 1.55729351586504E-01 1.31709289119374E-02 8.41033582665951E-01 3.39365549925465E-01 -1.08101151651938E-02 1.55729351586504E-01 6.96860521853398E-01 1.31709289119374E-02 3.39365549925465E-01 8.41033582665951E-01 -1.08101151651938E-02 6.72469184754247E-01 6.72469184754247E-01 -1.07580609712391E-02 8.37651185160586E-01 8.37651185160586E-01 -1.47479243832313E-02 5.90915816724300E-01 2.24079481416619E-01 1.30900139146850E-01 3.81103173693880E-01 3.81103173693880E-01 1.01522375906498E-01 2.24079481416619E-01 5.90915816724300E-01 1.30900139146850E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54353E-03 7.89849E-04 (free atoms) 4.81782315628658E-04 -1.50860617228266E-20 -9.59490493146611E-04 -1.26706479048050E-04 1.49299982175813E-20 9.92047246220522E-04 4.63848088546496E-04 1.53029610388738E-04 -1.54352711108962E-03 5.46496443591758E-06 -1.22419506795694E-04 1.37944025909391E-03 4.63848088546496E-04 -1.53029610388738E-04 -1.54352711108962E-03 5.46496443591758E-06 1.22419506795694E-04 1.37944025909391E-03 8.92082242784320E-04 -3.97263398273578E-20 -8.36253792397953E-04 -9.28978982475556E-04 -2.41929348452296E-20 9.23267910723105E-05 -9.16656005805703E-04 -9.34641763683886E-05 1.22205592322094E-03 5.76506808757208E-04 4.94120845604776E-20 -1.40456789419874E-03 -9.16656005805703E-04 9.34641763683885E-05 1.22205592322094E-03 Reduced forces (fred) -4.93494502551562E-03 -4.93494502551562E-03 2.87556905049462E-02 1.29786729025713E-03 1.29786729025713E-03 -2.97314082654934E-02 -3.84622110404098E-03 -5.65626474034104E-03 4.62591221169137E-02 -7.79970908796836E-04 6.68014541023312E-04 -4.13414801333589E-02 -5.65626474034104E-03 -3.84622110404098E-03 4.62591221169137E-02 6.68014541023312E-04 -7.79970908796836E-04 -4.13414801333589E-02 -9.13768871037704E-03 -9.13768871037704E-03 2.50623173544135E-02 9.51562574976259E-03 9.51562574976259E-03 -2.76701087541106E-03 8.83665024136781E-03 9.94215026340850E-03 -3.66247108844550E-02 -5.90521759674782E-03 -5.90521759674782E-03 4.20945490833451E-02 9.94215026340850E-03 8.83665024136781E-03 -3.66247108844550E-02 Scale of Primitive Cell (acell) [bohr] 1.18280614562244E+01 1.18280614562244E+01 2.99697503105456E+01 Real space primitive translations (rprimd) [bohr] 1.02431012210903E+01 -5.91403072811218E+00 0.00000000000000E+00 1.02431012210903E+01 5.91403072811218E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697503105456E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101599005591E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278012360099E+01 1.18278012360099E+01 2.99697503105456E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.52882505266104E-06 0.00000000000000E+00 1.66910536824812E-06 0.00000000000000E+00 -5.93792761361509E-05 0.00000000000000E+00 1.66910536824812E-06 0.00000000000000E+00 -2.67526590364478E-06 Total energy (etotal) [Ha]= -8.68409764770333E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.72854E-08 Relative =-7.74812E-10 --- Iteration: (178/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977994312 -8.684E+01 7.199E-09 5.036E-04 1.157E-03 1.959E-03 ETOT 2 -86.840976905163 1.089E-06 1.429E-09 5.178E-05 9.543E-04 1.469E-03 ETOT 3 -86.840976824830 8.033E-08 5.113E-09 9.118E-06 1.698E-04 1.534E-03 ETOT 4 -86.840976809348 1.548E-08 7.865E-10 1.325E-06 8.528E-05 1.480E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.528E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.55296112E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92171493E-05 sigma(3 1)= 1.67654638E-06 sigma(3 3)= -2.49430108E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89948959 2 1.20000 2.63206981 3 1.90363 0.91409336 4 1.20000 2.59197490 5 1.90363 0.91409336 6 1.20000 2.59197490 7 1.90363 0.91321849 8 1.20000 2.62182835 9 1.41465 4.68088295 10 1.50737 2.82159855 11 1.41465 4.68088295 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810578525593392 Compensation charge over fine fft grid = 1.810546532317082 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79086 0.00000 -0.00005 0.00045 0.00000 0.01209 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66886 0.00000 0.00000 -0.00061 0.01209 0.00000 -0.01405 0.00010 0.00000 19.53612 0.01708 0.00354 -0.07378 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62324 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26587 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25176 -0.01887 0.05137 1.26587 0.00606 0.00524 -1.85642 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25242 -0.00156 -0.03083 -1.78724 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25176 -0.02692 0.00875 -1.78517 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01664 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27276 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01664 -0.00004 0.00000 0.45479 0.10443 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10443 0.97717 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00901 0.00369 0.00685 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00901 -0.03760 1.88958 0.01722 -0.00378 0.05860 0.00963 0.00843 0.00369 -0.02733 0.01722 1.89990 0.08633 0.00950 0.03558 0.00086 0.00685 -0.01017 -0.00378 0.08633 1.74692 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47711244639429E+00 2.63062036931064E-16 -1.89401409168770E-01 6.98684094178898E+00 -2.21531837474003E-16 4.12868158859769E-01 8.73318155042001E+00 -3.20059598375098E+00 3.94424167265597E-01 1.20909760222517E+01 -2.96676922826787E+00 -3.23970579183854E-01 8.73318155042002E+00 3.20059598375098E+00 3.94424167265597E-01 1.20909760222517E+01 2.96676922826787E+00 -3.23970579183854E-01 1.37766329627106E+01 1.28972957890556E-16 -3.21922064881099E-01 1.71599729999704E+01 -6.03603170137051E-17 -4.41371030400560E-01 8.34811244437073E+00 -2.16953544001029E+00 3.92298988632588E+00 7.80709362287447E+00 8.44283708372894E-16 3.04234257761287E+00 8.34811244437073E+00 2.16953544001029E+00 3.92298988632588E+00 Reduced coordinates (xred) 1.69729630526008E-01 1.69729630526008E-01 -6.31975833724407E-03 3.41051360827735E-01 3.41051360827735E-01 1.37761751646295E-02 6.96889853814730E-01 1.55702462782014E-01 1.31607543493310E-02 8.41026337550821E-01 3.39376611501751E-01 -1.08099289113238E-02 1.55702462782014E-01 6.96889853814730E-01 1.31607543493310E-02 3.39376611501751E-01 8.41026337550821E-01 -1.08099289113238E-02 6.72484096704459E-01 6.72484096704459E-01 -1.07415761181708E-02 8.37636378467287E-01 8.37636378467287E-01 -1.47272307076999E-02 5.90922536301127E-01 2.24076726804062E-01 1.30898434968561E-01 3.81090671216727E-01 3.81090671216728E-01 1.01513869162869E-01 2.24076726804062E-01 5.90922536301127E-01 1.30898434968561E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48024E-03 7.76943E-04 (free atoms) 5.06718193725584E-04 1.98278651341888E-20 -9.70912921753259E-04 -1.45773759017276E-04 -4.77106837865548E-21 1.02840257169590E-03 4.92199592320144E-04 2.87333152507431E-04 -1.48024417188287E-03 8.85325091433594E-06 -1.50577342552325E-04 1.37447037349359E-03 4.92199592320144E-04 -2.87333152507431E-04 -1.48024417188287E-03 8.85325091433594E-06 1.50577342552325E-04 1.37447037349359E-03 7.37039062166038E-04 2.32512159128567E-20 -8.40117191043154E-04 -8.54939717080503E-04 5.81781582890565E-21 4.62482680288683E-05 -9.68376693153567E-04 -1.20073131913488E-05 1.14767861069629E-03 6.91603920044332E-04 3.58094780412462E-20 -1.34743035154236E-03 -9.68376693153567E-04 1.20073131913488E-05 1.14767861069629E-03 Reduced forces (fred) -5.19036108414694E-03 -5.19036108414694E-03 2.90979916868826E-02 1.49317402702702E-03 1.49317402702702E-03 -3.08209405926319E-02 -3.34235014809771E-03 -6.74094127993801E-03 4.43625083598902E-02 -9.81202894223103E-04 7.99833566723317E-04 -4.11924968817615E-02 -6.74094127993801E-03 -3.34235014809771E-03 4.43625083598902E-02 7.99833566723317E-04 -9.81202894223103E-04 -4.11924968817615E-02 -7.54955893262140E-03 -7.54955893262140E-03 2.51780798187722E-02 8.75722618957188E-03 8.75722618957188E-03 -1.38604779943255E-03 9.84816001806800E-03 9.99018312877845E-03 -3.43956104868283E-02 -7.08416259114150E-03 -7.08416259114150E-03 4.03821149038089E-02 9.99018312877846E-03 9.84816001806800E-03 -3.43956104868283E-02 Scale of Primitive Cell (acell) [bohr] 1.18280508259569E+01 1.18280508259569E+01 2.99697233757461E+01 Real space primitive translations (rprimd) [bohr] 1.02430920152786E+01 -5.91402541297843E+00 0.00000000000000E+00 1.02430920152786E+01 5.91402541297843E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697233757461E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100620012454E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277906059762E+01 1.18277906059762E+01 2.99697233757461E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.55296112148968E-06 0.00000000000000E+00 1.67654637928272E-06 0.00000000000000E+00 -5.92171493105191E-05 0.00000000000000E+00 1.67654637928272E-06 0.00000000000000E+00 -2.49430108264560E-06 Total energy (etotal) [Ha]= -8.68409768093478E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.32314E-07 Relative =-3.82670E-09 --- Iteration: (179/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977124321 -8.684E+01 3.041E-09 2.684E-04 9.396E-04 1.469E-03 ETOT 2 -86.840976565419 5.589E-07 7.288E-10 4.846E-05 7.695E-04 1.449E-03 ETOT 3 -86.840976482904 8.252E-08 4.893E-09 2.801E-06 1.036E-04 1.398E-03 ETOT 4 -86.840976477677 5.227E-09 5.126E-10 2.054E-06 7.886E-05 1.450E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.886E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.70617071E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95206060E-05 sigma(3 1)= 1.67920266E-06 sigma(3 3)= -2.81854120E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945952 2 1.20000 2.63207279 3 1.90363 0.91457837 4 1.20000 2.59195801 5 1.90363 0.91457837 6 1.20000 2.59195801 7 1.90363 0.91278754 8 1.20000 2.62196905 9 1.41465 4.68054721 10 1.50737 2.82177449 11 1.41465 4.68054721 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810581044561396 Compensation charge over fine fft grid = 1.810573953974710 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66902 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53630 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62341 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01888 0.05138 1.26586 0.00606 0.00524 -1.85639 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03084 -1.78719 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78511 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01668 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01668 -0.00004 0.00000 0.45481 0.10449 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10449 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88966 0.01725 -0.00374 0.05861 0.00962 0.00843 0.00367 -0.02733 0.01725 1.89993 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01016 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47718294630401E+00 4.30605009139051E-16 -1.89567000503772E-01 6.98674094036478E+00 1.13472008513943E-16 4.13151362741770E-01 8.73317439314108E+00 -3.20038135397836E+00 3.94625394575209E-01 1.20909589001221E+01 -2.96684044944503E+00 -3.23976682325347E-01 8.73317439314108E+00 3.20038135397836E+00 3.94625394575209E-01 1.20909589001221E+01 2.96684044944503E+00 -3.23976682325347E-01 1.37764452354596E+01 -1.79647371165576E-16 -3.22246288140297E-01 1.71601887390089E+01 1.07341660969940E-15 -4.41784558829869E-01 8.34808650240427E+00 -2.16949487049042E+00 3.92302399341944E+00 7.80726105382683E+00 5.38682520997173E-16 3.04251064219848E+00 8.34808650240427E+00 2.16949487049042E+00 3.92302399341944E+00 Reduced coordinates (xred) 1.69732968499185E-01 1.69732968499185E-01 -6.32527977259810E-03 3.41046271725049E-01 3.41046271725049E-01 1.37856164354927E-02 6.96870934226841E-01 1.55720164406316E-01 1.31674606836987E-02 8.41031010959181E-01 3.39369547660110E-01 -1.08101259716096E-02 1.55720164406316E-01 6.96870934226841E-01 1.31674606836987E-02 3.39369547660110E-01 8.41031010959181E-01 -1.08101259716096E-02 6.72474523569855E-01 6.72474523569855E-01 -1.07523879301349E-02 8.37646399299816E-01 8.37646399299816E-01 -1.47410199369439E-02 5.90917480180337E-01 2.24078753967864E-01 1.30899493303421E-01 3.81098612002179E-01 3.81098612002179E-01 1.01519415150685E-01 2.24078753967864E-01 5.90917480180337E-01 1.30899493303421E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44986E-03 7.67717E-04 (free atoms) 5.00193562620864E-04 1.29705504146629E-20 -9.42926007949026E-04 -1.45127800936269E-04 9.26958375288731E-21 9.66427110738630E-04 4.95216835430325E-04 2.63270207546173E-04 -1.44985589663725E-03 4.23434188489405E-06 -1.45294294685171E-04 1.34348908238173E-03 4.95216835430325E-04 -2.63270207546173E-04 -1.44985589663725E-03 4.23434188489405E-06 1.45294294685171E-04 1.34348908238173E-03 7.81558353339126E-04 4.05537078999780E-20 -8.09611629396207E-04 -8.95613834652698E-04 7.05185383955185E-22 1.71677438751512E-05 -9.34064959320345E-04 -8.97618220618971E-05 1.17618137246167E-03 6.28217283639229E-04 1.20865485552013E-20 -1.37068633368086E-03 -9.34064959320345E-04 8.97618220618971E-05 1.17618137246167E-03 Reduced forces (fred) -5.12353180756590E-03 -5.12353180756590E-03 2.82592488316880E-02 1.48655832426751E-03 1.48655832426751E-03 -2.89635708102439E-02 -3.51556705587228E-03 -6.62954234807495E-03 4.34518066187194E-02 -9.02647454385156E-04 8.15901894455560E-04 -4.02640206777857E-02 -6.62954234807495E-03 -3.51556705587228E-03 4.34518066187194E-02 8.15901894455560E-04 -9.02647454385156E-04 -4.02640206777857E-02 -8.00557900389663E-03 -8.00557900389663E-03 2.42638513512850E-02 9.17386050531263E-03 9.17386050531263E-03 -5.14512848258197E-04 9.03686513315589E-03 1.00985731733063E-02 -3.52498518392629E-02 -6.43489136070297E-03 -6.43489136070297E-03 4.10791152721875E-02 1.00985731733063E-02 9.03686513315589E-03 -3.52498518392629E-02 Scale of Primitive Cell (acell) [bohr] 1.18280580291507E+01 1.18280580291507E+01 2.99697416270818E+01 Real space primitive translations (rprimd) [bohr] 1.02430982532445E+01 -5.91402901457533E+00 0.00000000000000E+00 1.02430982532445E+01 5.91402901457533E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697416270818E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101283389481E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277978090116E+01 1.18277978090116E+01 2.99697416270818E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.70617071093619E-06 0.00000000000000E+00 1.67920266088786E-06 0.00000000000000E+00 -5.95206060015916E-05 0.00000000000000E+00 1.67920266088786E-06 0.00000000000000E+00 -2.81854119544328E-06 Total energy (etotal) [Ha]= -8.68409764776767E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.31671E-07 Relative = 3.81929E-09 --- Iteration: (180/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977315138 -8.684E+01 5.561E-09 3.710E-04 1.078E-03 1.643E-03 ETOT 2 -86.840976450887 8.643E-07 1.237E-09 3.076E-05 9.378E-04 1.496E-03 ETOT 3 -86.840976395112 5.577E-08 3.280E-09 5.456E-06 1.582E-04 1.485E-03 ETOT 4 -86.840976383416 1.170E-08 7.021E-10 1.526E-06 6.557E-05 1.526E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.557E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.60780320E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95913336E-05 sigma(3 1)= 1.67312757E-06 sigma(3 3)= -2.90498592E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89981978 2 1.20000 2.63208204 3 1.90363 0.91418861 4 1.20000 2.59263922 5 1.90363 0.91418861 6 1.20000 2.59263922 7 1.90363 0.91199455 8 1.20000 2.62065311 9 1.41465 4.68066915 10 1.50737 2.82381988 11 1.41465 4.68066915 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810638047277015 Compensation charge over fine fft grid = 1.810625112239071 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01217 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66910 0.00000 0.00000 -0.00061 0.01217 0.00000 -0.01406 0.00010 0.00000 19.53639 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62350 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05140 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25244 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05140 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25244 -0.00157 -0.03084 -1.78737 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78528 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01673 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27271 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01673 -0.00004 0.00000 0.45482 0.10456 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10456 0.97722 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03331 -0.00908 0.00364 0.00681 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00908 -0.03761 1.88980 0.01729 -0.00369 0.05862 0.00962 0.00842 0.00364 -0.02733 0.01729 1.90001 0.08637 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00369 0.08637 1.74702 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47728392836892E+00 3.47630740404306E-16 -1.89803257963542E-01 6.98662397597694E+00 -1.73062300457136E-16 4.13513518876083E-01 8.73316472041901E+00 -3.20007393400448E+00 3.94909516121635E-01 1.20909331374346E+01 -2.96693400635411E+00 -3.23973471783690E-01 8.73316472041901E+00 3.20007393400448E+00 3.94909516121635E-01 1.20909331374346E+01 2.96693400635411E+00 -3.23973471783690E-01 1.37761649810396E+01 -1.01099032474407E-18 -3.22710392618877E-01 1.71604874222706E+01 7.30841477592645E-16 -4.42371283124786E-01 8.34805834112863E+00 -2.16943429969139E+00 3.92308301783539E+00 7.80748262752799E+00 -2.13472685371870E-16 3.04275230266593E+00 8.34805834112863E+00 2.16943429969139E+00 3.92308301783539E+00 Reduced coordinates (xred) 1.69737744961627E-01 1.69737744961627E-01 -6.33315727075308E-03 3.41040255269988E-01 3.41040255269988E-01 1.37976880730245E-02 6.96843843976769E-01 1.55745542773529E-01 1.31769291009521E-02 8.41036905973411E-01 3.39360074834896E-01 -1.08100091135006E-02 1.55745542773529E-01 6.96843843976769E-01 1.31769291009521E-02 3.39360074834896E-01 8.41036905973411E-01 -1.08100091135006E-02 6.72460238010488E-01 6.72460238010488E-01 -1.07678640044967E-02 8.37660224905724E-01 8.37660224905725E-01 -1.47605838706533E-02 5.90910452608753E-01 2.24082298527296E-01 1.30901344922881E-01 3.81109084654269E-01 3.81109084654269E-01 1.01527387229733E-01 2.24082298527295E-01 5.90910452608753E-01 1.30901344922881E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52579E-03 7.86121E-04 (free atoms) 4.78362813016781E-04 -2.01827119596160E-20 -9.36302527965195E-04 -1.30305267517377E-04 -1.45364983720799E-20 9.40253412421787E-04 4.65967722696101E-04 1.34253671351552E-04 -1.52578749200716E-03 3.18621130125040E-06 -1.21875768287892E-04 1.35603845272308E-03 4.65967722696101E-04 -1.34253671351552E-04 -1.52578749200716E-03 3.18621130125040E-06 1.21875768287892E-04 1.35603845272308E-03 9.33704575765936E-04 -3.12331436678480E-20 -8.12675999424045E-04 -9.65067763901811E-04 1.57176067661723E-20 7.40438384935127E-05 -8.88015012623974E-04 -1.64397298700129E-04 1.25219621633313E-03 5.21027799889716E-04 1.02330544457385E-20 -1.43021307762418E-03 -8.88015012623974E-04 1.64397298700129E-04 1.25219621633313E-03 Reduced forces (fred) -4.89992170571327E-03 -4.89992170571327E-03 2.80607701103500E-02 1.33473085972252E-03 1.33473085972252E-03 -2.81791772033117E-02 -3.97897664090923E-03 -5.56693828588633E-03 4.57274980806759E-02 -7.53414183523584E-04 6.88140773930862E-04 -4.06401586518751E-02 -5.56693828588633E-03 -3.97897664090923E-03 4.57274980806759E-02 6.88140773930861E-04 -7.53414183523584E-04 -4.06401586518751E-02 -9.56403631935080E-03 -9.56403631935080E-03 2.43557116561420E-02 9.88529282618121E-03 9.88529282618121E-03 -2.21907670651038E-03 8.12378194388244E-03 1.00682844833330E-02 -3.75280308555146E-02 -5.33694375166677E-03 -5.33694375166677E-03 4.28631549967578E-02 1.00682844833330E-02 8.12378194388244E-03 -3.75280308555146E-02 Scale of Primitive Cell (acell) [bohr] 1.18280686776820E+01 1.18280686776820E+01 2.99697686081578E+01 Real space primitive translations (rprimd) [bohr] 1.02431074748726E+01 -5.91403433884099E+00 0.00000000000000E+00 1.02431074748726E+01 5.91403433884099E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697686081578E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102264065816E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278084573086E+01 1.18278084573086E+01 2.99697686081578E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.60780319648139E-06 0.00000000000000E+00 1.67312757245010E-06 0.00000000000000E+00 -5.95913335695932E-05 0.00000000000000E+00 1.67312757245010E-06 0.00000000000000E+00 -2.90498592053460E-06 Total energy (etotal) [Ha]= -8.68409763834158E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.42609E-08 Relative = 1.08544E-09 --- Iteration: (181/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976960974 -8.684E+01 2.254E-09 2.141E-04 8.011E-04 1.921E-03 ETOT 2 -86.840976535513 4.255E-07 6.456E-10 3.761E-05 6.381E-04 1.538E-03 ETOT 3 -86.840976474293 6.122E-08 3.096E-09 2.429E-06 1.036E-04 1.590E-03 ETOT 4 -86.840976471061 3.232E-09 3.839E-10 1.539E-06 6.561E-05 1.547E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.561E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.50920291E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93652770E-05 sigma(3 1)= 1.66913291E-06 sigma(3 3)= -2.65456273E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945699 2 1.20000 2.63210068 3 1.90363 0.91422561 4 1.20000 2.59200669 5 1.90363 0.91422561 6 1.20000 2.59200669 7 1.90363 0.91285447 8 1.20000 2.62054691 9 1.41465 4.68063202 10 1.50737 2.82187283 11 1.41465 4.68063202 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810631365129223 Compensation charge over fine fft grid = 1.810598295981451 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66898 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53626 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62337 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00156 -0.03084 -1.78738 0.00875 -0.00543 0.01486 0.00524 -0.00156 1.25178 -0.02691 0.00875 -1.78531 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01669 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45480 0.10451 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10451 0.97719 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00906 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00906 -0.03760 1.88973 0.01726 -0.00372 0.05861 0.00963 0.00842 0.00365 -0.02733 0.01726 1.89998 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01016 -0.00372 0.08636 1.74699 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47722066862148E+00 2.79135499650605E-16 -1.89652634297223E-01 6.98670313222773E+00 5.14893732129142E-16 4.13277655556975E-01 8.73317344964679E+00 -3.20026470504705E+00 3.94732888392596E-01 1.20909495615547E+01 -2.96687340654393E+00 -3.23972127338538E-01 8.73317344964679E+00 3.20026470504705E+00 3.94732888392596E-01 1.20909495615547E+01 2.96687340654393E+00 -3.23972127338538E-01 1.37763357525006E+01 1.40409895090944E-16 -3.22422880477458E-01 1.71603038844957E+01 6.94191161491893E-17 -4.42011471456806E-01 8.34807644315314E+00 -2.16946718642697E+00 3.92304954208934E+00 7.80733548730433E+00 1.75008336569300E-16 3.04260212875025E+00 8.34807644315314E+00 2.16946718642697E+00 3.92304954208934E+00 Reduced coordinates (xred) 1.69734747786882E-01 1.69734747786882E-01 -6.32813480038436E-03 3.41044301476738E-01 3.41044301476738E-01 1.37898254039156E-02 6.96860771304927E-01 1.55729923459662E-01 1.31710426124569E-02 8.41033033929326E-01 3.39366181371552E-01 -1.08099700326471E-02 1.55729923459662E-01 6.96860771304928E-01 1.31710426124569E-02 3.39366181371552E-01 8.41033033929326E-01 -1.08099700326471E-02 6.72468933444223E-01 6.72468933444223E-01 -1.07582763506040E-02 8.37651713641699E-01 8.37651713641699E-01 -1.47485859348059E-02 5.90914432539021E-01 2.24080521546508E-01 1.30900297920570E-01 3.81102105996203E-01 3.81102105996203E-01 1.01522430658639E-01 2.24080521546508E-01 5.90914432539021E-01 1.30900297920570E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54652E-03 7.91149E-04 (free atoms) 4.81281970428988E-04 -1.41627924994284E-20 -9.60814697698002E-04 -1.29214013211144E-04 7.29202654131110E-21 9.94934659204820E-04 4.61043775962043E-04 1.48268742699773E-04 -1.54652019733339E-03 6.49038322063056E-06 -1.24322211261596E-04 1.38048408824688E-03 4.61043775962043E-04 -1.48268742699773E-04 -1.54652019733339E-03 6.49038322063056E-06 1.24322211261596E-04 1.38048408824688E-03 9.00291443397900E-04 -1.49313600831904E-20 -8.36608314681956E-04 -9.31653585608646E-04 -2.15501140015437E-20 9.67272562204228E-05 -9.17866134122046E-04 -9.78028235780265E-05 1.22264380837109E-03 5.79958134871645E-04 1.17182357575193E-20 -1.40745430161444E-03 -9.17866134122046E-04 9.78028235780266E-05 1.22264380837109E-03 Reduced forces (fred) -4.92982031325672E-03 -4.92982031325672E-03 2.87953787708265E-02 1.32355231698775E-03 1.32355231698775E-03 -2.98179455754235E-02 -3.84565245614579E-03 -5.59938438997731E-03 4.63488276830520E-02 -8.01727090746801E-04 6.68763776067196E-04 -4.13727665734173E-02 -5.59938438997731E-03 -3.84565245614579E-03 4.63488276830520E-02 6.68763776067196E-04 -8.01727090746801E-04 -4.13727665734173E-02 -9.22177708331385E-03 -9.22177708331385E-03 2.50729442022563E-02 9.54302270487738E-03 9.54302270487738E-03 -2.89889193723108E-03 8.82338748514873E-03 9.98020538084630E-03 -3.66423324374638E-02 -5.94057033048688E-03 -5.94057033048688E-03 4.21810571952299E-02 9.98020538084630E-03 8.82338748514873E-03 -3.66423324374638E-02 Scale of Primitive Cell (acell) [bohr] 1.18280623541985E+01 1.18280623541985E+01 2.99697525858179E+01 Real space primitive translations (rprimd) [bohr] 1.02431019987359E+01 -5.91403117709925E+00 0.00000000000000E+00 1.02431019987359E+01 5.91403117709925E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697525858179E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101681704485E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18278021339642E+01 1.18278021339642E+01 2.99697525858179E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.50920291130161E-06 0.00000000000000E+00 1.66913291426319E-06 0.00000000000000E+00 -5.93652770094226E-05 0.00000000000000E+00 1.66913291426319E-06 0.00000000000000E+00 -2.65456272916207E-06 Total energy (etotal) [Ha]= -8.68409764710614E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.76455E-08 Relative =-1.00926E-09 --- Iteration: (182/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977926572 -8.684E+01 6.709E-09 4.743E-04 1.134E-03 1.948E-03 ETOT 2 -86.840976897616 1.029E-06 1.414E-09 4.675E-05 9.403E-04 1.469E-03 ETOT 3 -86.840976824763 7.285E-08 4.544E-09 8.475E-06 1.628E-04 1.529E-03 ETOT 4 -86.840976810394 1.437E-08 7.313E-10 1.161E-06 8.249E-05 1.478E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.249E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.55449916E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92330119E-05 sigma(3 1)= 1.67054300E-06 sigma(3 3)= -2.50888335E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89949302 2 1.20000 2.63207306 3 1.90363 0.91405121 4 1.20000 2.59197640 5 1.90363 0.91405121 6 1.20000 2.59197640 7 1.90363 0.91321231 8 1.20000 2.62183409 9 1.41465 4.68052331 10 1.50737 2.82165404 11 1.41465 4.68052331 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810587508918956 Compensation charge over fine fft grid = 1.810555619227617 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79086 0.00000 -0.00005 0.00045 0.00000 0.01209 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66885 0.00000 0.00000 -0.00061 0.01209 0.00000 -0.01405 0.00010 0.00000 19.53612 0.01708 0.00354 -0.07378 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62323 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43628 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25242 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25176 -0.01887 0.05137 1.26586 0.00606 0.00524 -1.85641 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25242 -0.00156 -0.03083 -1.78723 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25176 -0.02692 0.00875 -1.78516 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01664 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27277 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01664 -0.00004 0.00000 0.45479 0.10443 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10443 0.97717 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00902 0.00368 0.00684 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88959 0.01722 -0.00377 0.05860 0.00963 0.00843 0.00368 -0.02733 0.01722 1.89991 0.08633 0.00950 0.03558 0.00086 0.00684 -0.01017 -0.00377 0.08633 1.74693 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47710394508110E+00 3.13270440390807E-16 -1.89386346415894E-01 6.98681443361799E+00 -2.02713071306393E-16 4.12919170387462E-01 8.73319499453062E+00 -3.20060044536894E+00 3.94432148273995E-01 1.20909827128421E+01 -2.96676800118251E+00 -3.23987482242961E-01 8.73319499453062E+00 3.20060044536894E+00 3.94432148273995E-01 1.20909827128421E+01 2.96676800118251E+00 -3.23987482242961E-01 1.37766509445103E+01 -1.56598982814788E-16 -3.21926319270377E-01 1.71599994987989E+01 -1.77849954223570E-16 -4.41394074330406E-01 8.34809465001071E+00 -2.16952030658314E+00 3.92297945905429E+00 7.80708940893098E+00 1.81988125340483E-16 3.04234346952272E+00 8.34809465001071E+00 2.16952030658314E+00 3.92297945905429E+00 Reduced coordinates (xred) 1.69729199865057E-01 1.69729199865057E-01 -6.31925515434549E-03 3.41050035360951E-01 3.41050035360951E-01 1.37778759935993E-02 6.96890822880710E-01 1.55702727441024E-01 1.31610194356166E-02 8.41026482686208E-01 3.39377010477161E-01 -1.08104919169369E-02 1.55702727441024E-01 6.96890822880710E-01 1.31610194356166E-02 3.39377010477161E-01 8.41026482686208E-01 -1.08104919169369E-02 6.72484912319000E-01 6.72484912319000E-01 -1.07417170818713E-02 8.37637594566643E-01 8.37637594566643E-01 -1.47279982538165E-02 5.90920333644476E-01 2.24077116948581E-01 1.30898074946652E-01 3.81090430306911E-01 3.81090430306911E-01 1.01513889543292E-01 2.24077116948581E-01 5.90920333644476E-01 1.30898074946652E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47754E-03 7.76312E-04 (free atoms) 5.08682180602820E-04 1.58787564036486E-20 -9.70052953840578E-04 -1.44727494191439E-04 -1.85715820778840E-21 1.01570727632135E-03 4.90703357226135E-04 2.91367714501501E-04 -1.47754301601752E-03 8.36412627415245E-06 -1.49047151336886E-04 1.37316031591519E-03 4.90703357226135E-04 -2.91367714501501E-04 -1.47754301601752E-03 8.36412627415246E-06 1.49047151336886E-04 1.37316031591519E-03 7.36381911185781E-04 -2.38708981018076E-20 -8.38568659154381E-04 -8.57886926295052E-04 5.78480547085285E-20 4.48135422346991E-05 -9.63136613747418E-04 -2.51783378844474E-05 1.15429642196338E-03 6.85688589192152E-04 -3.47054487122547E-20 -1.35172664928319E-03 -9.63136613747418E-04 2.51783378844474E-05 1.15429642196338E-03 Reduced forces (fred) -5.21047886389837E-03 -5.21047886389838E-03 2.90722213727167E-02 1.48245717712347E-03 1.48245717712347E-03 -3.04404689147995E-02 -3.30316387740427E-03 -6.74947633201207E-03 4.42815595574512E-02 -9.67143245156503E-04 7.95794199216651E-04 -4.11532386211121E-02 -6.74947633201207E-03 -3.30316387740427E-03 4.42815595574512E-02 7.95794199216651E-04 -9.67143245156503E-04 -4.11532386211121E-02 -7.54282837162417E-03 -7.54282837162417E-03 2.51316730686075E-02 8.78741553670679E-03 8.78741553670679E-03 -1.34304958835977E-03 9.71659252561197E-03 1.00144032133402E-02 -3.45939476563559E-02 -7.02357196190371E-03 -7.02357196190371E-03 4.05108775018687E-02 1.00144032133402E-02 9.71659252561197E-03 -3.45939476563559E-02 Scale of Primitive Cell (acell) [bohr] 1.18280519188753E+01 1.18280519188753E+01 2.99697261449653E+01 Real space primitive translations (rprimd) [bohr] 1.02430929617460E+01 -5.91402595943767E+00 0.00000000000000E+00 1.02430929617460E+01 5.91402595943767E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697261449653E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100720664562E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18277916988707E+01 1.18277916988707E+01 2.99697261449653E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.55449916322311E-06 0.00000000000000E+00 1.67054299758931E-06 0.00000000000000E+00 -5.92330119368021E-05 0.00000000000000E+00 1.67054299758931E-06 0.00000000000000E+00 -2.50888334967810E-06 Total energy (etotal) [Ha]= -8.68409768103945E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.39333E-07 Relative =-3.90752E-09 --- Iteration: (183/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977034818 -8.684E+01 2.717E-09 2.350E-04 8.855E-04 1.497E-03 ETOT 2 -86.840976548315 4.865E-07 6.813E-10 4.268E-05 7.273E-04 1.447E-03 ETOT 3 -86.840976475377 7.294E-08 4.487E-09 2.407E-06 9.756E-05 1.406E-03 ETOT 4 -86.840976471031 4.346E-09 4.660E-10 1.825E-06 7.543E-05 1.453E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.543E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.71612786E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95339256E-05 sigma(3 1)= 1.67662084E-06 sigma(3 3)= -2.82420126E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89917935 2 1.20000 2.63206858 3 1.90363 0.91457853 4 1.20000 2.59195781 5 1.90363 0.91457853 6 1.20000 2.59195781 7 1.90363 0.91278991 8 1.20000 2.62196295 9 1.41465 4.68054883 10 1.50737 2.82179863 11 1.41465 4.68054883 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810586396192673 Compensation charge over fine fft grid = 1.810576601449001 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66902 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53630 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62341 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01888 0.05138 1.26586 0.00606 0.00524 -1.85638 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03084 -1.78718 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78511 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01667 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45481 0.10449 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10449 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00904 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00904 -0.03760 1.88967 0.01725 -0.00374 0.05861 0.00962 0.00843 0.00367 -0.02733 0.01725 1.89994 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47717500830628E+00 3.22622483292467E-16 -1.89548393575742E-01 6.98674092179310E+00 -4.43586020587640E-17 4.13151680985841E-01 8.73318521150819E+00 -3.20039052203580E+00 3.94622443524996E-01 1.20909627455755E+01 -2.96683240865227E+00 -3.23981642165232E-01 8.73318521150819E+00 3.20039052203580E+00 3.94622443524996E-01 1.20909627455755E+01 2.96683240865227E+00 -3.23981642165232E-01 1.37764568362833E+01 4.43904625310024E-16 -3.22239382394292E-01 1.71601974124715E+01 -3.95464936221283E-17 -4.41786647875895E-01 8.34807951255264E+00 -2.16948198430118E+00 3.92302281515815E+00 7.80724073985970E+00 7.82633812204543E-16 3.04250579562819E+00 8.34807951255264E+00 2.16948198430118E+00 3.92302281515815E+00 Reduced coordinates (xred) 1.69732569416882E-01 1.69732569416882E-01 -6.32465848314028E-03 3.41046247506436E-01 3.41046247506436E-01 1.37856261120283E-02 6.96872189784212E-01 1.55719906731992E-01 1.31673613159934E-02 8.41030461373728E-01 3.39370391978755E-01 -1.08102907275933E-02 1.55719906731991E-01 6.96872189784212E-01 1.31673613159934E-02 3.39370391978754E-01 8.41030461373728E-01 -1.08102907275933E-02 6.72475043878253E-01 6.72475043878253E-01 -1.07521567712340E-02 8.37646765423652E-01 8.37646765423652E-01 -1.47410886344962E-02 5.90916009130996E-01 2.24079486912314E-01 1.30899445040816E-01 3.81097594359513E-01 3.81097594359514E-01 1.01519246495930E-01 2.24079486912314E-01 5.90916009130996E-01 1.30899445040816E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45267E-03 7.69099E-04 (free atoms) 5.02665194189104E-04 1.05874154817252E-20 -9.46007373999563E-04 -1.46203083109728E-04 1.11376541443570E-20 9.65775052431897E-04 4.92199826438043E-04 2.66105433947938E-04 -1.45267180565729E-03 4.66483749697626E-06 -1.46782462565505E-04 1.34661721142830E-03 4.92199826438043E-04 -2.66105433947938E-04 -1.45267180565729E-03 4.66483749697626E-06 1.46782462565505E-04 1.34661721142830E-03 7.83078788186891E-04 3.72431387857839E-22 -8.12166639066705E-04 -8.95959689678359E-04 3.38446044270121E-20 1.99488040316415E-05 -9.33586418502414E-04 -9.54269790922107E-05 1.17911926744518E-03 6.29862299546880E-04 2.06924369334959E-20 -1.37367918982964E-03 -9.33586418502414E-04 9.54269790922106E-05 1.17911926744518E-03 Reduced forces (fred) -5.14884932451252E-03 -5.14884932451252E-03 2.83515985140421E-02 1.49757264758613E-03 1.49757264758613E-03 -2.89440307697218E-02 -3.46789616217700E-03 -6.61540689193223E-03 4.35362016603933E-02 -9.15858193863242E-04 8.20293409697060E-04 -4.03577726557251E-02 -6.61540689193223E-03 -3.46789616217700E-03 4.35362016603933E-02 8.20293409697060E-04 -9.15858193863242E-04 -4.03577726557251E-02 -8.02115351571235E-03 -8.02115351571235E-03 2.43404259947436E-02 9.17740375963924E-03 9.17740375963924E-03 -5.97860543464077E-04 8.99846010457600E-03 1.01271760279781E-02 -3.53379022083527E-02 -6.45174186127916E-03 -6.45174186127916E-03 4.11688132117693E-02 1.01271760279781E-02 8.99846010457600E-03 -3.53379022083527E-02 Scale of Primitive Cell (acell) [bohr] 1.18280588376524E+01 1.18280588376524E+01 2.99697436756504E+01 Real space primitive translations (rprimd) [bohr] 1.02430989534070E+01 -5.91402941882620E+00 0.00000000000000E+00 1.02430989534070E+01 5.91402941882620E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697436756504E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101357848375E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277986174955E+01 1.18277986174955E+01 2.99697436756504E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.71612786440839E-06 0.00000000000000E+00 1.67662083894057E-06 0.00000000000000E+00 -5.95339255512140E-05 0.00000000000000E+00 1.67662083894057E-06 0.00000000000000E+00 -2.82420125515655E-06 Total energy (etotal) [Ha]= -8.68409764710314E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.39363E-07 Relative = 3.90787E-09 --- Iteration: (184/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977376845 -8.684E+01 6.033E-09 4.038E-04 1.135E-03 1.683E-03 ETOT 2 -86.840976449488 9.274E-07 1.433E-09 3.637E-05 9.863E-04 1.492E-03 ETOT 3 -86.840976383934 6.555E-08 4.007E-09 5.990E-06 1.621E-04 1.485E-03 ETOT 4 -86.840976371194 1.274E-08 8.140E-10 1.854E-06 7.388E-05 1.526E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.388E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.62077558E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96130641E-05 sigma(3 1)= 1.67637506E-06 sigma(3 3)= -2.91738994E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89981391 2 1.20000 2.63207412 3 1.90363 0.91419023 4 1.20000 2.59263507 5 1.90363 0.91419023 6 1.20000 2.59263507 7 1.90363 0.91199475 8 1.20000 2.62065345 9 1.41465 4.68067092 10 1.50737 2.82382619 11 1.41465 4.68067092 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810638909493252 Compensation charge over fine fft grid = 1.810622427111928 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79089 0.00000 -0.00005 0.00045 0.00000 0.01217 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66909 0.00000 0.00000 -0.00061 0.01217 0.00000 -0.01406 0.00010 0.00000 19.53637 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62349 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05140 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05140 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78737 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78529 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01673 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27270 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01673 -0.00004 0.00000 0.45482 0.10456 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10456 0.97722 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03331 -0.00908 0.00364 0.00681 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00908 -0.03761 1.88981 0.01729 -0.00369 0.05862 0.00962 0.00842 0.00364 -0.02733 0.01729 1.90001 0.08637 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00369 0.08637 1.74702 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47728751758550E+00 2.66126218489575E-16 -1.89803218050910E-01 6.98664695361867E+00 7.65364354757861E-16 4.13485058014351E-01 8.73317048918264E+00 -3.20006032281669E+00 3.94918957348082E-01 1.20909305648931E+01 -2.96692823557453E+00 -3.23965400626178E-01 8.73317048918264E+00 3.20006032281669E+00 3.94918957348082E-01 1.20909305648931E+01 2.96692823557453E+00 -3.23965400626178E-01 1.37761435852915E+01 5.79066909284009E-16 -3.22733673766197E-01 1.71605006184629E+01 -3.30266926063975E-16 -4.42399080629848E-01 8.34806298469317E+00 -2.16941932264031E+00 3.92309961108482E+00 7.80746283045009E+00 -2.11335046735379E-16 3.04276498076195E+00 8.34806298469317E+00 2.16941932264031E+00 3.92309961108482E+00 Reduced coordinates (xred) 1.69737897674307E-01 1.69737897674307E-01 -6.33315509989931E-03 3.41041331699623E-01 3.41041331699624E-01 1.37967365927028E-02 6.96842882490113E-01 1.55746954483996E-01 1.31772423800795E-02 8.41036181080226E-01 3.39360392186756E-01 -1.08097383713287E-02 1.55746954483996E-01 6.96842882490113E-01 1.31772423800795E-02 3.39360392186756E-01 8.41036181080226E-01 -1.08097383713287E-02 6.72459104517885E-01 6.72459104517885E-01 -1.07686393987977E-02 8.37660758072452E-01 8.37660758072452E-01 -1.47615094330496E-02 5.90909334756280E-01 2.24083761735449E-01 1.30901881245715E-01 3.81108067799662E-01 3.81108067799662E-01 1.01527796807632E-01 2.24083761735449E-01 5.90909334756280E-01 1.30901881245715E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52575E-03 7.86878E-04 (free atoms) 4.78547028758307E-04 1.84311435457062E-20 -9.36128522615714E-04 -1.34920011601057E-04 1.18515354938796E-20 9.44511489489285E-04 4.64170989076872E-04 1.32085341863834E-04 -1.52575253413871E-03 4.76890849534587E-06 -1.25997660955535E-04 1.35547269844426E-03 4.64170989076872E-04 -1.32085341863834E-04 -1.52575253413871E-03 4.76890849534587E-06 1.25997660955535E-04 1.35547269844426E-03 9.41294011154370E-04 -4.88002893531230E-21 -8.11287254752520E-04 -9.68088540272504E-04 -3.87835182794147E-20 7.54842017398537E-05 -8.90336168143002E-04 -1.69512588740093E-04 1.25063823348837E-03 5.25960053102451E-04 -9.33790147263320E-21 -1.43329670944874E-03 -8.90336168143002E-04 1.69512588740093E-04 1.25063823348837E-03 Reduced forces (fred) -4.90180929680141E-03 -4.90180929680141E-03 2.80555589274187E-02 1.38200036244428E-03 1.38200036244428E-03 -2.83067945381561E-02 -3.97339660683418E-03 -5.53571130870847E-03 4.57264564598242E-02 -7.94003040959167E-04 6.96306143503816E-04 -4.06232085092883E-02 -5.53571130870847E-03 -3.97339660683418E-03 4.57264564598242E-02 6.96306143503816E-04 -7.94003040959167E-04 -4.06232085092883E-02 -9.64177699916371E-03 -9.64177699916371E-03 2.43140945210967E-02 9.91623627702294E-03 9.91623627702294E-03 -2.26224435944355E-03 8.11730686385617E-03 1.01223136708524E-02 -3.74813434361291E-02 -5.38746606521272E-03 -5.38746606521272E-03 4.29555764202708E-02 1.01223136708524E-02 8.11730686385617E-03 -3.74813434361291E-02 Scale of Primitive Cell (acell) [bohr] 1.18280702448033E+01 1.18280702448033E+01 2.99697725789044E+01 Real space primitive translations (rprimd) [bohr] 1.02431088319997E+01 -5.91403512240165E+00 0.00000000000000E+00 1.02431088319997E+01 5.91403512240165E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697725789044E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102408389980E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278100243955E+01 1.18278100243955E+01 2.99697725789044E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.62077558434658E-06 0.00000000000000E+00 1.67637506414225E-06 0.00000000000000E+00 -5.96130640763931E-05 0.00000000000000E+00 1.67637506414225E-06 0.00000000000000E+00 -2.91738993882225E-06 Total energy (etotal) [Ha]= -8.68409763711939E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.98375E-08 Relative = 1.14966E-09 --- Iteration: (185/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840976999321 -8.684E+01 2.478E-09 2.338E-04 8.407E-04 1.940E-03 ETOT 2 -86.840976536884 4.624E-07 8.286E-10 4.179E-05 6.707E-04 1.541E-03 ETOT 3 -86.840976468296 6.859E-08 3.772E-09 2.529E-06 1.034E-04 1.591E-03 ETOT 4 -86.840976465216 3.080E-09 4.177E-10 1.713E-06 6.949E-05 1.546E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 6.949E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.49764855E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93596854E-05 sigma(3 1)= 1.66868783E-06 sigma(3 3)= -2.64331932E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945215 2 1.20000 2.63210213 3 1.90363 0.91422574 4 1.20000 2.59201080 5 1.90363 0.91422574 6 1.20000 2.59201080 7 1.90363 0.91285500 8 1.20000 2.62054059 9 1.41465 4.68062981 10 1.50737 2.82189249 11 1.41465 4.68062981 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810634326759758 Compensation charge over fine fft grid = 1.810598961585563 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66896 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53623 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62334 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85659 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00156 -0.03084 -1.78738 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25178 -0.02691 0.00875 -1.78530 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27272 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45480 0.10451 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10451 0.97718 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00906 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00906 -0.03760 1.88974 0.01726 -0.00372 0.05861 0.00963 0.00843 0.00365 -0.02733 0.01726 1.89998 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01017 -0.00372 0.08636 1.74699 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47721725130877E+00 4.23516596203236E-16 -1.89640778835635E-01 6.98671104098992E+00 3.87146923138771E-16 4.13268993523220E-01 8.73318217333426E+00 -3.20026578168820E+00 3.94734287122925E-01 1.20909509995358E+01 -2.96686663446175E+00 -3.23974278947424E-01 8.73318217333426E+00 3.20026578168820E+00 3.94734287122925E-01 1.20909509995358E+01 2.96686663446176E+00 -3.23974278947424E-01 1.37763360866924E+01 7.04339796740929E-16 -3.22426796461291E-01 1.71603141662778E+01 1.88594566550532E-16 -4.42020534090002E-01 8.34807373196736E+00 -2.16945385635592E+00 3.92305479079360E+00 7.80731643285606E+00 3.11104267416784E-16 3.04260399060934E+00 8.34807373196736E+00 2.16945385635592E+00 3.92305479079360E+00 Reduced coordinates (xred) 1.69734563689387E-01 1.69734563689388E-01 -6.32773857502329E-03 3.41044652795249E-01 3.41044652795250E-01 1.37895349736169E-02 6.96861217187913E-01 1.55730242406915E-01 1.31710879424141E-02 8.41032445921203E-01 3.39366789544189E-01 -1.08100407243516E-02 1.55730242406915E-01 6.96861217187913E-01 1.31710879424141E-02 3.39366789544189E-01 8.41032445921203E-01 -1.08100407243516E-02 6.72468881267915E-01 6.72468881267915E-01 -1.07584059194230E-02 8.37652130216967E-01 8.37652130216967E-01 -1.47488868253273E-02 5.90913113027049E-01 2.24081493369200E-01 1.30900459722063E-01 3.81101137070753E-01 3.81101137070753E-01 1.01522482443427E-01 2.24081493369200E-01 5.90913113027049E-01 1.30900459722063E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54639E-03 7.91766E-04 (free atoms) 4.81795379069252E-04 -1.91630446349782E-20 -9.62245695578525E-04 -1.31815374147630E-04 1.01101446315628E-20 9.96781095809381E-04 4.58705692257370E-04 1.47054831768031E-04 -1.54638806140706E-03 7.50436820102434E-06 -1.26534421206214E-04 1.38103588807037E-03 4.58705692257370E-04 -1.47054831768031E-04 -1.54638806140706E-03 7.50436820102435E-06 1.26534421206214E-04 1.38103588807037E-03 9.05293739328477E-04 -5.36679114939714E-21 -8.36681558139042E-04 -9.33666453800351E-04 -4.38598905908698E-20 9.84554732477702E-05 -9.18903029235329E-04 -1.02553149392622E-04 1.22199720471353E-03 5.83778647104120E-04 2.03373071351821E-20 -1.40959937809327E-03 -9.18903029235329E-04 1.02553149392622E-04 1.22199720471353E-03 Reduced forces (fred) -4.93507971295182E-03 -4.93507971295182E-03 2.88382683603640E-02 1.35019845991014E-03 1.35019845991014E-03 -2.98732858661490E-02 -3.82888272333616E-03 -5.56825662012559E-03 4.63448723221444E-02 -8.25196604953185E-04 6.71460571457219E-04 -4.13893080930044E-02 -5.56825662012559E-03 -3.82888272333616E-03 4.63448723221444E-02 6.71460571457219E-04 -8.25196604953185E-04 -4.13893080930044E-02 -9.27301705519282E-03 -9.27301705519282E-03 2.50751418443858E-02 9.56364169310864E-03 9.56364169310864E-03 -2.95068647447551E-03 8.80591582944826E-03 1.00189209986252E-02 -3.66229576157845E-02 -5.97970483598992E-03 -5.97970483598992E-03 4.22453489091638E-02 1.00189209986252E-02 8.80591582944826E-03 -3.66229576157845E-02 Scale of Primitive Cell (acell) [bohr] 1.18280635588580E+01 1.18280635588580E+01 2.99697556381645E+01 Real space primitive translations (rprimd) [bohr] 1.02431030419710E+01 -5.91403177942898E+00 0.00000000000000E+00 1.02431030419710E+01 5.91403177942898E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697556381645E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101792647573E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278033385972E+01 1.18278033385972E+01 2.99697556381645E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.49764854755435E-06 0.00000000000000E+00 1.66868782843716E-06 0.00000000000000E+00 -5.93596853640170E-05 0.00000000000000E+00 1.66868782843716E-06 0.00000000000000E+00 -2.64331932348879E-06 Total energy (etotal) [Ha]= -8.68409764652163E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.40224E-08 Relative =-1.08270E-09 --- Iteration: (186/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978113523 -8.684E+01 8.391E-09 5.643E-04 1.258E-03 2.023E-03 ETOT 2 -86.840976883493 1.230E-06 1.736E-09 5.510E-05 1.044E-03 1.464E-03 ETOT 3 -86.840976796345 8.715E-08 5.266E-09 9.930E-06 1.785E-04 1.529E-03 ETOT 4 -86.840976779584 1.676E-08 9.143E-10 1.476E-06 9.148E-05 1.473E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.148E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.55327931E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92228972E-05 sigma(3 1)= 1.66410564E-06 sigma(3 3)= -2.49506848E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89948981 2 1.20000 2.63207261 3 1.90363 0.91408997 4 1.20000 2.59197758 5 1.90363 0.91408997 6 1.20000 2.59197758 7 1.90363 0.91337430 8 1.20000 2.62183877 9 1.41465 4.68051694 10 1.50737 2.82167951 11 1.41465 4.68051694 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810594000908573 Compensation charge over fine fft grid = 1.810558777773644 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79085 0.00000 -0.00005 0.00045 0.00000 0.01208 -0.07377 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66883 0.00000 0.00000 -0.00061 0.01208 0.00000 -0.01405 0.00010 0.00000 19.53610 0.01708 0.00354 -0.07377 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62321 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01887 0.05137 1.26586 0.00606 0.00524 -1.85639 -0.03083 -0.02692 -0.01489 0.04059 0.00606 1.25241 -0.00156 -0.03083 -1.78721 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78514 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01663 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27278 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01663 -0.00004 0.00000 0.45479 0.10444 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10444 0.97717 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00902 0.00369 0.00684 -0.01359 -0.00975 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88959 0.01722 -0.00377 0.05860 0.00963 0.00843 0.00369 -0.02733 0.01722 1.89991 0.08633 0.00950 0.03558 0.00086 0.00684 -0.01017 -0.00377 0.08633 1.74693 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47708299463220E+00 2.24593285020451E-16 -1.89343928207173E-01 6.98680343646873E+00 -9.40799085344741E-17 4.12927422456614E-01 8.73320947121522E+00 -3.20064167472841E+00 3.94406445442460E-01 1.20909907321230E+01 -2.96675210766782E+00 -3.24012363994534E-01 8.73320947121522E+00 3.20064167472841E+00 3.94406445442460E-01 1.20909907321230E+01 2.96675210766782E+00 -3.24012363994534E-01 1.37767043666915E+01 2.10612558178692E-16 -3.21878501756347E-01 1.71599888150156E+01 2.15092818655845E-16 -4.41337288048265E-01 8.34808152457842E+00 -2.16951250084369E+00 3.92296535410753E+00 7.80706256801285E+00 4.91007200316980E-16 3.04231783695250E+00 8.34808152457842E+00 2.16951250084369E+00 3.92296535410753E+00 Reduced coordinates (xred) 1.69728172956225E-01 1.69728172956225E-01 -6.31783962769413E-03 3.41049490019881E-01 3.41049490019881E-01 1.37781509957031E-02 6.96894997827334E-01 1.55699944474384E-01 1.31601614798439E-02 8.41025509378388E-01 3.39378737147783E-01 -1.08113218759659E-02 1.55699944474383E-01 6.96894997827334E-01 1.31601614798439E-02 3.39378737147783E-01 8.41025509378388E-01 -1.08113218759659E-02 6.72487503210703E-01 6.72487503210703E-01 -1.07401212859279E-02 8.37637052097439E-01 8.37637052097439E-01 -1.47261030972144E-02 5.90919018228506E-01 2.24077130579954E-01 1.30897601031776E-01 3.81089110576126E-01 3.81089110576126E-01 1.01513031721347E-01 2.24077130579954E-01 5.90919018228506E-01 1.30897601031776E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47346E-03 7.75873E-04 (free atoms) 5.12786991853945E-04 2.05180627748522E-20 -9.72893864156860E-04 -1.45034617039008E-04 -1.13876307175310E-20 1.00994316308561E-03 4.90356507507705E-04 3.05908291690125E-04 -1.47346251841723E-03 8.36599270095458E-06 -1.50752230787505E-04 1.37474819869315E-03 4.90356507507705E-04 -3.05908291690125E-04 -1.47346251841723E-03 8.36599270095458E-06 1.50752230787505E-04 1.37474819869315E-03 7.22615134717086E-04 -2.22935093051126E-20 -8.40280277389875E-04 -8.52612830472366E-04 1.61492535865288E-20 4.27044728910120E-05 -9.62960409684217E-04 -2.76827251416457E-05 1.15428245955808E-03 6.90721139891458E-04 -4.27772649680661E-20 -1.35060977409790E-03 -9.62960409684217E-04 2.76827251416457E-05 1.15428245955808E-03 Reduced forces (fred) -5.25252495855184E-03 -5.25252495855184E-03 2.91573634064131E-02 1.48560310217147E-03 1.48560310217147E-03 -3.02677207769519E-02 -3.21361779294038E-03 -6.83191703999521E-03 4.41592692666966E-02 -9.77246271724239E-04 8.05858985529809E-04 -4.12008280639596E-02 -6.83191703999520E-03 -3.21361779294038E-03 4.41592692666966E-02 8.05858985529809E-04 -9.77246271724239E-04 -4.12008280639596E-02 -7.40181418566457E-03 -7.40181418566457E-03 2.51829704284660E-02 8.73339270141467E-03 8.73339270141467E-03 -1.27984138973026E-03 9.69997688245349E-03 1.00274096008772E-02 -3.45935300724200E-02 -7.07512102357038E-03 -7.07512102357038E-03 4.04774060711692E-02 1.00274096008772E-02 9.69997688245349E-03 -3.45935300724200E-02 Scale of Primitive Cell (acell) [bohr] 1.18280522148123E+01 1.18280522148123E+01 2.99697268948055E+01 Real space primitive translations (rprimd) [bohr] 1.02430932180274E+01 -5.91402610740615E+00 0.00000000000000E+00 1.02430932180274E+01 5.91402610740615E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697268948055E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100747918819E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277919948011E+01 1.18277919948011E+01 2.99697268948055E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.55327930555919E-06 0.00000000000000E+00 1.66410563516670E-06 0.00000000000000E+00 -5.92228971582940E-05 0.00000000000000E+00 1.66410563516670E-06 0.00000000000000E+00 -2.49506847545908E-06 Total energy (etotal) [Ha]= -8.68409767795841E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.14368E-07 Relative =-3.62004E-09 --- Iteration: (187/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977174143 -8.684E+01 3.439E-09 2.964E-04 9.943E-04 1.546E-03 ETOT 2 -86.840976564545 6.096E-07 9.075E-10 5.491E-05 8.192E-04 1.437E-03 ETOT 3 -86.840976469528 9.502E-08 5.973E-09 2.953E-06 1.090E-04 1.398E-03 ETOT 4 -86.840976464739 4.790E-09 6.041E-10 2.374E-06 8.637E-05 1.448E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.637E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.73597213E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95590151E-05 sigma(3 1)= 1.67479540E-06 sigma(3 3)= -2.84331906E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941900 2 1.20000 2.63206211 3 1.90363 0.91430503 4 1.20000 2.59195107 5 1.90363 0.91430503 6 1.20000 2.59195107 7 1.90363 0.91279223 8 1.20000 2.62197691 9 1.41465 4.68054749 10 1.50737 2.82182073 11 1.41465 4.68054749 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810590869084974 Compensation charge over fine fft grid = 1.810577930838869 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66901 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53630 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62341 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86289 5.43626 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01888 0.05138 1.26586 0.00606 0.00524 -1.85637 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25241 -0.00156 -0.03084 -1.78717 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25174 -0.02692 0.00875 -1.78510 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01667 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45481 0.10449 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10449 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03330 -0.00905 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03330 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88968 0.01725 -0.00374 0.05861 0.00962 0.00843 0.00367 -0.02733 0.01725 1.89994 0.08635 0.00950 0.03558 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00962 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47716752839462E+00 2.65152748771376E-16 -1.89530921563069E-01 6.98674073260705E+00 5.72471896016005E-16 4.13155198720342E-01 8.73319543989293E+00 -3.20039963046025E+00 3.94619652341619E-01 1.20909653737609E+01 -2.96682397355417E+00 -3.23993490417046E-01 8.73319543989293E+00 3.20039963046025E+00 3.94619652341619E-01 1.20909653737609E+01 2.96682397355417E+00 -3.23993490417046E-01 1.37764704463134E+01 2.10176301967983E-16 -3.22234647776247E-01 1.71602053284149E+01 3.31459051489419E-16 -4.41780594205641E-01 8.34807338309414E+00 -2.16946981952177E+00 3.92302342883180E+00 7.80722441483680E+00 4.59635521876961E-16 3.04250314057124E+00 8.34807338309414E+00 2.16946981952178E+00 3.92302342883180E+00 Reduced coordinates (xred) 1.69732186959786E-01 1.69732186959786E-01 -6.32407484876686E-03 3.41046203434990E-01 3.41046203434991E-01 1.37857420800602E-02 6.96873387952113E-01 1.55719620038289E-01 1.31672668376295E-02 8.41029790613045E-01 3.39371198746813E-01 -1.08106849637663E-02 1.55719620038289E-01 6.96873387952113E-01 1.31672668376295E-02 3.39371198746813E-01 8.41029790613045E-01 -1.08106849637663E-02 6.72475639538488E-01 6.72475639538488E-01 -1.07519976930250E-02 8.37647066264760E-01 8.37647066264760E-01 -1.47408851360409E-02 5.90914621103832E-01 2.24080193291861E-01 1.30899452146349E-01 3.81096758552756E-01 3.81096758552756E-01 1.01519147534869E-01 2.24080193291860E-01 5.90914621103832E-01 1.30899452146349E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44845E-03 7.68725E-04 (free atoms) 5.05090667790365E-04 -3.49862450909717E-20 -9.46755205631685E-04 -1.48442608385666E-04 -1.20724713262643E-20 9.60615378582696E-04 4.92399542139719E-04 2.75557303597328E-04 -1.44844689750968E-03 5.09705591110457E-06 -1.49749100496910E-04 1.34653389445229E-03 4.92399542139719E-04 -2.75557303597328E-04 -1.44844689750968E-03 5.09705591110458E-06 1.49749100496910E-04 1.34653389445229E-03 7.77353133559563E-04 9.09283735150859E-21 -8.11911245734095E-04 -8.95278389089052E-04 1.64332792222630E-21 1.71857736052264E-05 -9.32731182543472E-04 -1.03063342689406E-04 1.17988396401475E-03 6.31746365110087E-04 1.79572171649538E-20 -1.37507662273687E-03 -9.32731182543472E-04 1.03063342689406E-04 1.17988396401475E-03 Reduced forces (fred) -5.17369421909328E-03 -5.17369421909328E-03 2.83740137346722E-02 1.52051248191107E-03 1.52051248191107E-03 -2.87893996077443E-02 -3.41404358343462E-03 -6.67335191645522E-03 4.34095866802885E-02 -9.37830329645958E-04 8.33411022842919E-04 -4.03552797894565E-02 -6.67335191645522E-03 -3.41404358343462E-03 4.34095866802885E-02 8.33411022842919E-04 -9.37830329645958E-04 -4.03552797894565E-02 -7.96250588213278E-03 -7.96250588213278E-03 2.43327744075338E-02 9.17042606701182E-03 9.17042606701182E-03 -5.15053282427225E-04 8.94453907270570E-03 1.01635784785616E-02 -3.53608235805127E-02 -6.47104119227125E-03 -6.47104119227125E-03 4.12106981273269E-02 1.01635784785616E-02 8.94453907270570E-03 -3.53608235805127E-02 Scale of Primitive Cell (acell) [bohr] 1.18280600458460E+01 1.18280600458460E+01 2.99697467369517E+01 Real space primitive translations (rprimd) [bohr] 1.02430999997026E+01 -5.91403002292298E+00 0.00000000000000E+00 1.02430999997026E+01 5.91403002292298E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697467369517E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101469116870E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277998256625E+01 1.18277998256625E+01 2.99697467369517E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.73597212516448E-06 0.00000000000000E+00 1.67479540183921E-06 0.00000000000000E+00 -5.95590151118063E-05 0.00000000000000E+00 1.67479540183921E-06 0.00000000000000E+00 -2.84331905609218E-06 Total energy (etotal) [Ha]= -8.68409764647386E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.14846E-07 Relative = 3.62554E-09 --- Iteration: (188/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977606359 -8.684E+01 7.612E-09 5.101E-04 1.279E-03 1.762E-03 ETOT 2 -86.840976438575 1.168E-06 1.918E-09 4.751E-05 1.112E-03 1.489E-03 ETOT 3 -86.840976352302 8.627E-08 5.148E-09 7.596E-06 1.800E-04 1.487E-03 ETOT 4 -86.840976336524 1.578E-08 1.073E-09 2.410E-06 8.573E-05 1.530E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 8.573E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.62412529E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96400537E-05 sigma(3 1)= 1.67939538E-06 sigma(3 3)= -2.93816856E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89981196 2 1.20000 2.63206536 3 1.90363 0.91419293 4 1.20000 2.59263417 5 1.90363 0.91419293 6 1.20000 2.59263417 7 1.90363 0.91198464 8 1.20000 2.62064551 9 1.41465 4.68068050 10 1.50737 2.82384796 11 1.41465 4.68068050 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810643346602512 Compensation charge over fine fft grid = 1.810622817505308 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79090 0.00000 -0.00005 0.00045 0.00000 0.01218 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66907 0.00000 0.00000 -0.00061 0.01218 0.00000 -0.01406 0.00010 0.00000 19.53636 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62347 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05140 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25178 -0.01888 0.05140 1.26590 0.00606 0.00524 -1.85661 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78738 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25178 -0.02691 0.00876 -1.78530 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01673 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27269 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01673 -0.00004 0.00000 0.45481 0.10456 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10456 0.97722 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00856 0.03331 -0.00909 0.00363 0.00681 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00909 -0.03761 1.88983 0.01729 -0.00368 0.05862 0.00963 0.00842 0.00363 -0.02733 0.01729 1.90001 0.08637 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00368 0.08637 1.74702 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47730019597825E+00 3.43025295954572E-16 -1.89823734961996E-01 6.98666188857112E+00 -1.69110072133584E-16 4.13483439116254E-01 8.73317475704115E+00 -3.20002033997320E+00 3.94951336642539E-01 1.20909262542915E+01 -2.96693345982849E+00 -3.23956816348662E-01 8.73317475704115E+00 3.20002033997320E+00 3.94951336642539E-01 1.20909262542915E+01 2.96693345982849E+00 -3.23956816348662E-01 1.37760947394036E+01 -6.95018841702843E-18 -3.22793376378371E-01 1.71605376781818E+01 7.42528084395837E-16 -4.42470758220264E-01 8.34806776186360E+00 -2.16940087788400E+00 3.92312069541195E+00 7.80746266966105E+00 2.03109113346346E-16 3.04279685237774E+00 8.34806776186360E+00 2.16940087788400E+00 3.92312069541195E+00 Reduced coordinates (xred) 1.69738476880284E-01 1.69738476880284E-01 -6.33383820647907E-03 3.41041981021706E-01 3.41041981021706E-01 1.37966793506893E-02 6.96839547630044E-01 1.55750506748326E-01 1.31783196986790E-02 8.41036215796064E-01 3.39359660780193E-01 -1.08094494139486E-02 1.55750506748326E-01 6.96839547630044E-01 1.31783196986790E-02 3.39359660780192E-01 8.41036215796064E-01 -1.08094494139486E-02 6.72456563033962E-01 6.72456563033962E-01 -1.07706289759446E-02 8.37662371316165E-01 8.37662371316165E-01 -1.47638976454992E-02 5.90907870443826E-01 2.24085501960993E-01 1.30902554173237E-01 3.81107970885189E-01 3.81107970885189E-01 1.01528836538818E-01 2.24085501960993E-01 5.90907870443826E-01 1.30902554173237E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52978E-03 7.88885E-04 (free atoms) 4.78152197712990E-04 7.64303512362333E-21 -9.35098392571977E-04 -1.38875403456320E-04 8.30611803427434E-21 9.46161054396616E-04 4.60234413745917E-04 1.21002890854829E-04 -1.52978026705979E-03 5.95900364851775E-06 -1.27913574573026E-04 1.35531033524900E-03 4.60234413745917E-04 -1.21002890854829E-04 -1.52978026705979E-03 5.95900364851774E-06 1.27913574573026E-04 1.35531033524900E-03 9.60977056065294E-04 -4.13176537688372E-20 -8.09799432026154E-04 -9.77253833003922E-04 3.34862818195494E-20 7.97034105319025E-05 -8.89108692062217E-04 -1.80403605383923E-04 1.25408959048645E-03 5.22830532017523E-04 -1.08564353209514E-21 -1.44020595768171E-03 -8.89108692062217E-04 1.80403605383923E-04 1.25408959048645E-03 Reduced forces (fred) -4.89776614405318E-03 -4.89776614405318E-03 2.80246927137162E-02 1.42251620413625E-03 1.42251620413625E-03 -2.83562382502010E-02 -3.99861677628932E-03 -5.42984780362649E-03 4.58471774140681E-02 -8.17524286616171E-04 6.95446812282284E-04 -4.06183520138533E-02 -5.42984780362649E-03 -3.99861677628932E-03 4.58471774140681E-02 6.95446812282284E-04 -8.17524286616171E-04 -4.06183520138533E-02 -9.84339487075543E-03 -9.84339487075543E-03 2.42695104841901E-02 1.00101197073360E-02 1.00101197073360E-02 -2.38869364564736E-03 8.04032571686434E-03 1.01741527324414E-02 -3.75847886041017E-02 -5.35541129171969E-03 -5.35541129171969E-03 4.31626551057157E-02 1.01741527324414E-02 8.04032571686434E-03 -3.75847886041017E-02 Scale of Primitive Cell (acell) [bohr] 1.18280730090511E+01 1.18280730090511E+01 2.99697795829107E+01 Real space primitive translations (rprimd) [bohr] 1.02431112258383E+01 -5.91403650452557E+00 0.00000000000000E+00 1.02431112258383E+01 5.91403650452557E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697795829107E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102662963701E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278127885825E+01 1.18278127885825E+01 2.99697795829107E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.62412528755627E-06 0.00000000000000E+00 1.67939538263925E-06 0.00000000000000E+00 -5.96400537424688E-05 0.00000000000000E+00 1.67939538263925E-06 0.00000000000000E+00 -2.93816856061655E-06 Total energy (etotal) [Ha]= -8.68409763365242E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.28214E-07 Relative = 1.47643E-09 --- Iteration: (189/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977139554 -8.684E+01 3.182E-09 2.970E-04 9.506E-04 1.994E-03 ETOT 2 -86.840976548564 5.910E-07 1.167E-09 5.274E-05 7.600E-04 1.548E-03 ETOT 3 -86.840976461262 8.730E-08 5.016E-09 3.148E-06 1.124E-04 1.600E-03 ETOT 4 -86.840976457544 3.718E-09 5.314E-10 2.167E-06 7.868E-05 1.551E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 7.868E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.47686382E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93485338E-05 sigma(3 1)= 1.66803000E-06 sigma(3 3)= -2.62654094E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89944792 2 1.20000 2.63210530 3 1.90363 0.91422671 4 1.20000 2.59201588 5 1.90363 0.91422671 6 1.20000 2.59201588 7 1.90363 0.91285285 8 1.20000 2.62052300 9 1.41465 4.68063334 10 1.50737 2.82191625 11 1.41465 4.68063334 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810640292306886 Compensation charge over fine fft grid = 1.810600820185667 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79088 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66892 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53620 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62331 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25178 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85660 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00156 -0.03084 -1.78739 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25178 -0.02691 0.00875 -1.78531 Augmentation waves occupancies Rhoij: Atom # 1 1.16790 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27271 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45479 0.10451 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10451 0.97718 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00906 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00906 -0.03760 1.88975 0.01726 -0.00372 0.05861 0.00963 0.00843 0.00365 -0.02733 0.01726 1.89998 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01017 -0.00372 0.08636 1.74699 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47721730193797E+00 2.89317806757863E-16 -1.89636899009564E-01 6.98671647044113E+00 2.35988306762504E-16 4.13270397133961E-01 8.73319020549458E+00 -3.20025717428737E+00 3.94743893740529E-01 1.20909510489557E+01 -2.96686354736455E+00 -3.23979723468122E-01 8.73319020549458E+00 3.20025717428737E+00 3.94743893740529E-01 1.20909510489557E+01 2.96686354736455E+00 -3.23979723468122E-01 1.37763269452681E+01 7.20738894021291E-16 -3.22444944699680E-01 1.71603322683307E+01 4.30116490641996E-16 -4.42040289537661E-01 8.34807207572359E+00 -2.16943965583046E+00 3.92306284324314E+00 7.80730636036234E+00 2.94717249808959E-16 3.04261386109788E+00 8.34807207572359E+00 2.16943965583046E+00 3.92306284324314E+00 Reduced coordinates (xred) 1.69734538986641E-01 1.69734538986641E-01 -6.32760810393891E-03 3.41044863224327E-01 3.41044863224327E-01 1.37895796001759E-02 6.96860769988493E-01 1.55731337261246E-01 1.31714063774424E-02 8.41032052688485E-01 3.39366998622313E-01 -1.08102206608292E-02 1.55731337261246E-01 6.96860769988493E-01 1.31714063774424E-02 3.39366998622313E-01 8.41032052688485E-01 -1.08102206608292E-02 6.72468327383825E-01 6.72468327383825E-01 -1.07590097486931E-02 8.37652879732118E-01 8.37652879732118E-01 -1.47495436434285E-02 5.90911736997538E-01 2.24082577226356E-01 1.30900707451006E-01 3.81100584385397E-01 3.81100584385397E-01 1.01522795538166E-01 2.24082577226356E-01 5.90911736997538E-01 1.30900707451006E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55060E-03 7.93410E-04 (free atoms) 4.80710188564468E-04 1.23749190941881E-20 -9.63693833402769E-04 -1.33541042811822E-04 4.18185279145450E-21 9.99170571438252E-04 4.55341703146983E-04 1.39362251810352E-04 -1.55059915625003E-03 8.57481199471042E-06 -1.27413306103747E-04 1.38270934173937E-03 4.55341703146983E-04 -1.39362251810352E-04 -1.55059915625003E-03 8.57481199471043E-06 1.27413306103747E-04 1.38270934173937E-03 9.16641720954773E-04 -3.74101694290257E-21 -8.37311777319435E-04 -9.38225554723286E-04 2.82702796215267E-20 1.03663560962475E-04 -9.18712087707382E-04 -1.08155689796109E-04 1.22382359329850E-03 5.84005833147242E-04 -1.56237107855060E-20 -1.41369607925420E-03 -9.18712087707382E-04 1.08155689796109E-04 1.22382359329850E-03 Reduced forces (fred) -4.92396478310695E-03 -4.92396478310695E-03 2.88816733209786E-02 1.36787488084747E-03 1.36787488084747E-03 -2.99449026609619E-02 -3.83991981334453E-03 -5.48830564936585E-03 4.64710852454749E-02 -8.41359158946748E-04 6.65693765168414E-04 -4.14394677249028E-02 -5.48830564936585E-03 -3.83991981334453E-03 4.64710852454749E-02 6.65693765168414E-04 -8.41359158946748E-04 -4.14394677249028E-02 -9.38925710350853E-03 -9.38925710350853E-03 2.50940333767196E-02 9.61034257223547E-03 9.61034257223547E-03 -3.10677208801465E-03 8.77082779790076E-03 1.00501003758700E-02 -3.66776999073947E-02 -5.98203288374947E-03 -5.98203288374947E-03 4.23681328249235E-02 1.00501003758700E-02 8.77082779790076E-03 -3.66776999073947E-02 Scale of Primitive Cell (acell) [bohr] 1.18280654525049E+01 1.18280654525049E+01 2.99697604362564E+01 Real space primitive translations (rprimd) [bohr] 1.02431046818693E+01 -5.91403272625246E+00 0.00000000000000E+00 1.02431046818693E+01 5.91403272625246E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697604362564E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101967042996E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278052322025E+01 1.18278052322025E+01 2.99697604362564E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.47686382280181E-06 0.00000000000000E+00 1.66802999637912E-06 0.00000000000000E+00 -5.93485338200176E-05 0.00000000000000E+00 1.66802999637912E-06 0.00000000000000E+00 -2.62654094399506E-06 Total energy (etotal) [Ha]= -8.68409764575442E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.21020E-07 Relative =-1.39358E-09 --- Iteration: (190/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978555939 -8.684E+01 1.244E-08 7.691E-04 1.488E-03 2.215E-03 ETOT 2 -86.840976866566 1.689E-06 2.468E-09 7.402E-05 1.235E-03 1.458E-03 ETOT 3 -86.840976747259 1.193E-07 6.935E-09 1.332E-05 2.092E-04 1.533E-03 ETOT 4 -86.840976724903 2.236E-08 1.292E-09 2.137E-06 1.078E-04 1.468E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.078E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.54387935E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91930994E-05 sigma(3 1)= 1.65664045E-06 sigma(3 3)= -2.46158622E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89948375 2 1.20000 2.63207094 3 1.90363 0.91408877 4 1.20000 2.59197862 5 1.90363 0.91408877 6 1.20000 2.59197862 7 1.90363 0.91339146 8 1.20000 2.62434400 9 1.41465 4.68050665 10 1.50737 2.82169421 11 1.41465 4.68050665 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810600944758606 Compensation charge over fine fft grid = 1.810559856450989 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79084 0.00000 -0.00005 0.00045 0.00000 0.01207 -0.07377 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66879 0.00000 0.00000 -0.00061 0.01207 0.00000 -0.01405 0.00010 0.00000 19.53605 0.01708 0.00354 -0.07377 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62316 Atom # 11 0.64665 -1.86289 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86289 5.43627 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26586 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25241 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25175 -0.01887 0.05137 1.26586 0.00606 0.00524 -1.85637 -0.03084 -0.02692 -0.01489 0.04059 0.00606 1.25241 -0.00156 -0.03084 -1.78719 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25175 -0.02692 0.00875 -1.78512 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01662 -0.11291 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27278 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01662 -0.00004 0.00000 0.45479 0.10443 0.00000 -0.00042 -0.00015 -0.11291 0.00007 0.00000 0.10443 0.97717 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00851 0.03329 -0.00902 0.00369 0.00684 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03760 1.88959 0.01722 -0.00378 0.05860 0.00963 0.00843 0.00369 -0.02733 0.01722 1.89990 0.08633 0.00950 0.03558 0.00086 0.00684 -0.01017 -0.00378 0.08633 1.74693 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47705266662505E+00 2.89967762738095E-16 -1.89285840418719E-01 6.98679549379484E+00 3.52141065469958E-16 4.12921962320661E-01 8.73322580513376E+00 -3.20070394162940E+00 3.94363109117591E-01 1.20909996907316E+01 -2.96672871130493E+00 -3.24046535750068E-01 8.73322580513376E+00 3.20070394162940E+00 3.94363109117591E-01 1.20909996907316E+01 2.96672871130493E+00 -3.24046535750068E-01 1.37767805440978E+01 4.52889177864950E-16 -3.21801722338248E-01 1.71599605619674E+01 7.45327488160770E-16 -4.41234380211667E-01 8.34806909396141E+00 -2.16950848130589E+00 3.92294729511481E+00 7.80702749808192E+00 5.86217195424995E-16 3.04227668618803E+00 8.34806909396141E+00 2.16950848130589E+00 3.92294729511481E+00 Reduced coordinates (xred) 1.69726692058326E-01 1.69726692058326E-01 -6.31590139415741E-03 3.41049101335827E-01 3.41049101335828E-01 1.37779687679236E-02 6.96901057489244E-01 1.55695477001848E-01 1.31587154388846E-02 8.41023966233069E-01 3.39381151517429E-01 -1.08124620541524E-02 1.55695477001848E-01 6.96901057489244E-01 1.31587154388846E-02 3.39381151517429E-01 8.41023966233069E-01 -1.08124620541524E-02 6.72491219764251E-01 6.72491219764251E-01 -1.07375593560637E-02 8.37635670575287E-01 8.37635670575287E-01 -1.47226693289070E-02 5.90918069927317E-01 2.24076862989647E-01 1.30896998082966E-01 3.81087397604473E-01 3.81087397604473E-01 1.01511658353328E-01 2.24076862989647E-01 5.90918069927317E-01 1.30896998082966E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46792E-03 7.75230E-04 (free atoms) 5.18271580884606E-04 6.06777353310897E-22 -9.77017601642003E-04 -1.45480480397529E-04 9.18596493780620E-21 1.00551325351958E-03 4.90906327288078E-04 3.26860267873588E-04 -1.46791920781058E-03 8.61024582218081E-06 -1.53496650204734E-04 1.37743909784923E-03 4.90906327288078E-04 -3.26860267873588E-04 -1.46791920781058E-03 8.61024582218081E-06 1.53496650204734E-04 1.37743909784923E-03 7.00722099793258E-04 5.64503518106668E-21 -8.43241247920539E-04 -8.43319069848228E-04 -3.35477074085589E-20 3.98817743999929E-05 -9.64605391492650E-04 -2.52079966111034E-05 1.15110123205144E-03 6.99983506332674E-04 -2.46842142917354E-20 -1.34637842253722E-03 -9.64605391492650E-04 2.52079966111034E-05 1.15110123205144E-03 Reduced forces (fred) -5.30870413043674E-03 -5.30870413043674E-03 2.92809507763633E-02 1.49017012637673E-03 1.49017012637673E-03 -3.01349576832661E-02 -3.09533912290483E-03 -6.96145944931709E-03 4.39931378875293E-02 -9.95978750145110E-04 8.19587648467226E-04 -4.12814736948211E-02 -6.96145944931709E-03 -3.09533912290483E-03 4.39931378875293E-02 8.19587648467226E-04 -9.95978750145110E-04 -4.12814736948211E-02 -7.17756180863991E-03 -7.17756180863991E-03 2.52717099788829E-02 8.63819586969820E-03 8.63819586969820E-03 -1.19524589026607E-03 9.73146222142660E-03 1.00296237224262E-02 -3.44981896515102E-02 -7.16999632695128E-03 -7.16999632695128E-03 4.03505937358898E-02 1.00296237224262E-02 9.73146222142660E-03 -3.44981896515102E-02 Scale of Primitive Cell (acell) [bohr] 1.18280522486369E+01 1.18280522486369E+01 2.99697269805098E+01 Real space primitive translations (rprimd) [bohr] 1.02430932473196E+01 -5.91402612431845E+00 0.00000000000000E+00 1.02430932473196E+01 5.91402612431845E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697269805098E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100751033891E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277920286250E+01 1.18277920286250E+01 2.99697269805098E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.54387935419341E-06 0.00000000000000E+00 1.65664045459334E-06 0.00000000000000E+00 -5.91930993638418E-05 0.00000000000000E+00 1.65664045459334E-06 0.00000000000000E+00 -2.46158621651140E-06 Total energy (etotal) [Ha]= -8.68409767249032E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.67359E-07 Relative =-3.07872E-09 --- Iteration: (191/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977444678 -8.684E+01 4.764E-09 4.127E-04 1.170E-03 1.611E-03 ETOT 2 -86.840976599794 8.449E-07 1.305E-09 7.802E-05 9.663E-04 1.422E-03 ETOT 3 -86.840976463129 1.367E-07 8.685E-09 4.002E-06 1.273E-04 1.384E-03 ETOT 4 -86.840976457452 5.677E-09 8.541E-10 3.403E-06 1.033E-04 1.440E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.033E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.76377231E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95903303E-05 sigma(3 1)= 1.67313364E-06 sigma(3 3)= -2.86891744E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941717 2 1.20000 2.63205361 3 1.90363 0.91430550 4 1.20000 2.59194122 5 1.90363 0.91430550 6 1.20000 2.59194122 7 1.90363 0.91279622 8 1.20000 2.62200100 9 1.41465 4.68054308 10 1.50737 2.82183910 11 1.41465 4.68054308 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810594748082081 Compensation charge over fine fft grid = 1.810577818132045 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01212 -0.07378 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66900 0.00000 0.00000 -0.00061 0.01212 0.00000 -0.01406 0.00010 0.00000 19.53628 0.01709 0.00354 -0.07378 0.00000 0.00010 -0.01355 0.00000 0.01709 19.62339 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43626 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01888 0.05138 1.26585 0.00606 0.00524 -1.85635 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25240 -0.00156 -0.03084 -1.78715 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25174 -0.02692 0.00875 -1.78508 Augmentation waves occupancies Rhoij: Atom # 1 1.16793 -0.00155 0.00000 0.01667 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01667 -0.00004 0.00000 0.45481 0.10449 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10449 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00905 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88968 0.01726 -0.00374 0.05861 0.00963 0.00843 0.00367 -0.02733 0.01726 1.89994 0.08635 0.00950 0.03559 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47715732994106E+00 2.40719817483611E-16 -1.89509389226627E-01 6.98674134234468E+00 1.36948815952426E-16 4.13155638748913E-01 8.73320636489142E+00 -3.20041411873853E+00 3.94612058896405E-01 1.20909679274411E+01 -2.96681408895524E+00 -3.24010500324390E-01 8.73320636489142E+00 3.20041411873853E+00 3.94612058896405E-01 1.20909679274411E+01 2.96681408895524E+00 -3.24010500324390E-01 1.37764896991167E+01 1.07221599477603E-16 -3.22222177905608E-01 1.71602083975590E+01 -2.14284680431704E-16 -4.41757670455572E-01 8.34806840935161E+00 -2.16945897509967E+00 3.92302330070716E+00 7.80720760407651E+00 5.18930810171077E-16 3.04249649881187E+00 8.34806840935161E+00 2.16945897509967E+00 3.92302330070716E+00 Reduced coordinates (xred) 1.69731668730186E-01 1.69731668730186E-01 -6.32335561934890E-03 3.41046192190114E-01 3.41046192190114E-01 1.37857551048534E-02 6.96875062351334E-01 1.55718909692622E-01 1.31670118840467E-02 8.41028978448755E-01 3.39372118284202E-01 -1.08112512330677E-02 1.55718909692622E-01 6.96875062351334E-01 1.31670118840467E-02 3.39372118284202E-01 8.41028978448755E-01 -1.08112512330677E-02 6.72476498472083E-01 6.72476498472083E-01 -1.07515803182800E-02 8.37647115359261E-01 8.37647115359261E-01 -1.47401184672977E-02 5.90913390427359E-01 2.24080840401428E-01 1.30899432131555E-01 3.81095892139388E-01 3.81095892139388E-01 1.01518913712526E-01 2.24080840401428E-01 5.90913390427359E-01 1.30899432131555E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44039E-03 7.67485E-04 (free atoms) 5.08391010030542E-04 -1.33864195521386E-20 -9.46981114419889E-04 -1.51331549374053E-04 -1.80681286684720E-20 9.53718224539277E-04 4.94055040303217E-04 2.90153287056214E-04 -1.44039138280295E-03 5.54313178243004E-06 -1.53571850548977E-04 1.34541557255830E-03 4.94055040303217E-04 -2.90153287056214E-04 -1.44039138280295E-03 5.54313178243004E-06 1.53571850548977E-04 1.34541557255830E-03 7.66324752133859E-04 3.43206756917092E-20 -8.10890049508148E-04 -8.93183732412871E-04 -5.87038309691140E-20 1.13343135578237E-05 -9.32198714882704E-04 -1.10250649077303E-04 1.17873615956525E-03 6.35000605216636E-04 3.79183358211144E-21 -1.37470207281026E-03 -9.32198714882704E-04 1.10250649077303E-04 1.17873615956525E-03 Reduced forces (fred) -5.20750058085493E-03 -5.20750058085493E-03 2.83807875764138E-02 1.55010437973660E-03 1.55010437973660E-03 -2.85826970847089E-02 -3.34468033445505E-03 -6.77663124892148E-03 4.31681701353357E-02 -9.65007504016254E-04 8.51449784043882E-04 -4.03217688139086E-02 -6.77663124892148E-03 -3.34468033445505E-03 4.31681701353357E-02 8.51449784043882E-04 -9.65007504016254E-04 -4.03217688139086E-02 -7.84954201220206E-03 -7.84954201220206E-03 2.43021723374245E-02 9.14897138930677E-03 9.14897138930677E-03 -3.39686547609893E-04 8.89658007719386E-03 1.02006315313759E-02 -3.53264284195916E-02 -6.50437548120728E-03 -6.50437548120728E-03 4.11994779148094E-02 1.02006315313759E-02 8.89658007719386E-03 -3.53264284195916E-02 Scale of Primitive Cell (acell) [bohr] 1.18280614680803E+01 1.18280614680803E+01 2.99697503405858E+01 Real space primitive translations (rprimd) [bohr] 1.02431012313575E+01 -5.91403073404013E+00 0.00000000000000E+00 1.02431012313575E+01 5.91403073404013E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697503405858E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101600097459E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278012478655E+01 1.18278012478655E+01 2.99697503405858E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.76377231378397E-06 0.00000000000000E+00 1.67313363875278E-06 0.00000000000000E+00 -5.95903303341673E-05 0.00000000000000E+00 1.67313363875278E-06 0.00000000000000E+00 -2.86891744052282E-06 Total energy (etotal) [Ha]= -8.68409764574523E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.67451E-07 Relative = 3.07978E-09 --- Iteration: (192/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978139966 -8.684E+01 1.112E-08 7.515E-04 1.553E-03 1.889E-03 ETOT 2 -86.840976422926 1.717E-06 2.957E-09 7.235E-05 1.350E-03 1.485E-03 ETOT 3 -86.840976289858 1.331E-07 7.759E-09 1.119E-05 2.145E-04 1.487E-03 ETOT 4 -86.840976267417 2.244E-08 1.609E-09 3.678E-06 1.068E-04 1.537E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.068E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.62476426E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96807854E-05 sigma(3 1)= 1.68376394E-06 sigma(3 3)= -2.97469045E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89981432 2 1.20000 2.63205372 3 1.90363 0.91391107 4 1.20000 2.59263150 5 1.90363 0.91391107 6 1.20000 2.59263150 7 1.90363 0.91232552 8 1.20000 2.62063565 9 1.41465 4.68069837 10 1.50737 2.82388226 11 1.41465 4.68069837 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810651295794975 Compensation charge over fine fft grid = 1.810625034744034 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79090 0.00000 -0.00005 0.00045 0.00000 0.01218 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66906 0.00000 0.00000 -0.00061 0.01218 0.00000 -0.01406 0.00010 0.00000 19.53635 0.01710 0.00354 -0.07381 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62346 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05140 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05140 1.26591 0.00606 0.00524 -1.85664 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25245 -0.00157 -0.03084 -1.78741 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02691 0.00876 -1.78532 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01674 -0.11294 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27267 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01674 -0.00004 0.00000 0.45481 0.10456 0.00000 -0.00042 -0.00015 -0.11294 0.00007 0.00000 0.10456 0.97722 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03332 -0.00910 0.00363 0.00681 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00910 -0.03761 1.88986 0.01730 -0.00368 0.05862 0.00963 0.00842 0.00363 -0.02733 0.01730 1.90002 0.08638 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00368 0.08638 1.74703 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47732510373269E+00 3.75885836669084E-16 -1.89868673870788E-01 6.98667292953436E+00 2.58863086044926E-16 4.13502966348006E-01 8.73317702418367E+00 -3.19994839660512E+00 3.95009817197300E-01 1.20909191456369E+01 -2.96695003145649E+00 -3.23944111792126E-01 8.73317702418367E+00 3.19994839660513E+00 3.95009817197300E-01 1.20909191456369E+01 2.96695003145649E+00 -3.23944111792126E-01 1.37760108965226E+01 7.01761835036778E-16 -3.22897250327789E-01 1.71605996698814E+01 2.15445912268029E-16 -4.42594290874319E-01 8.34807516285773E+00 -2.16937790851435E+00 3.92314973327337E+00 7.80748113469827E+00 3.01473900865319E-16 3.04285289973633E+00 8.34807516285773E+00 2.16937790851435E+00 3.92314973327337E+00 Reduced coordinates (xred) 1.69739633240667E-01 1.69739633240667E-01 -6.33533546097904E-03 3.41042400481523E-01 3.41042400481523E-01 1.37973260808011E-02 6.96833331732484E-01 1.55756645269969E-01 1.31802663983841E-02 8.41036975179646E-01 3.39357793845512E-01 -1.08090217147072E-02 1.55756645269969E-01 6.96833331732484E-01 1.31802663983841E-02 3.39357793845512E-01 8.41036975179646E-01 -1.08090217147072E-02 6.72452234789641E-01 6.72452234789642E-01 -1.07740911575883E-02 8.37665103854921E-01 8.37665103854921E-01 -1.47680143787761E-02 5.90906082746978E-01 2.24087726654351E-01 1.30903477215265E-01 3.81108738701063E-01 3.81108738701063E-01 1.01530671096178E-01 2.24087726654351E-01 5.90906082746978E-01 1.30903477215265E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.53664E-03 7.91913E-04 (free atoms) 4.76223533869184E-04 -5.22246941660746E-21 -9.32064864964841E-04 -1.42899246155930E-04 5.35456271887334E-21 9.45365225788535E-04 4.55210265452687E-04 1.01112558828711E-04 -1.53663675689153E-03 6.95314335680359E-06 -1.28476247843368E-04 1.35429011407851E-03 4.55210265452687E-04 -1.01112558828711E-04 -1.53663675689153E-03 6.95314335680359E-06 1.28476247843368E-04 1.35429011407851E-03 9.92431078544047E-04 -5.69988597313066E-20 -8.06892146942453E-04 -9.92668731010268E-04 3.29511532984863E-20 8.59083788347718E-05 -8.84848763870001E-04 -1.97715623805710E-04 1.26190564078650E-03 5.12284074873988E-04 -2.25842780041402E-20 -1.45143458866299E-03 -8.84848763870001E-04 1.97715623805710E-04 1.26190564078650E-03 Reduced forces (fred) -4.87801233482005E-03 -4.87801233482005E-03 2.79337883467154E-02 1.46373338529001E-03 1.46373338529001E-03 -2.83323973686294E-02 -4.06478744031505E-03 -5.26075458728615E-03 4.60526810378270E-02 -8.31035331640512E-04 6.88591640188771E-04 -4.05877904303852E-02 -5.26075458728614E-03 -4.06478744031505E-03 4.60526810378270E-02 6.88591640188771E-04 -8.31035331640512E-04 -4.05877904303852E-02 -1.01655854830695E-02 -1.01655854830695E-02 2.41823882634687E-02 1.01680197845670E-02 1.01680197845670E-02 -2.57465608004705E-03 7.89430965547515E-03 1.02329053082180E-02 -3.78190471588972E-02 -5.24738459660760E-03 -5.24738459660760E-03 4.34991899414032E-02 1.02329053082180E-02 7.89430965547515E-03 -3.78190471588972E-02 Scale of Primitive Cell (acell) [bohr] 1.18280771530777E+01 1.18280771530777E+01 2.99697900829779E+01 Real space primitive translations (rprimd) [bohr] 1.02431148145653E+01 -5.91403857653883E+00 0.00000000000000E+00 1.02431148145653E+01 5.91403857653883E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697900829779E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103044608520E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278169325178E+01 1.18278169325178E+01 2.99697900829779E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.62476426063304E-06 0.00000000000000E+00 1.68376393957223E-06 0.00000000000000E+00 -5.96807853756617E-05 0.00000000000000E+00 1.68376393957223E-06 0.00000000000000E+00 -2.97469045234451E-06 Total energy (etotal) [Ha]= -8.68409762674171E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.90035E-07 Relative = 2.18831E-09 --- Iteration: (193/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840977468750 -8.684E+01 4.753E-09 4.413E-04 1.160E-03 2.099E-03 ETOT 2 -86.840976583636 8.851E-07 1.851E-09 7.795E-05 9.291E-04 1.560E-03 ETOT 3 -86.840976453354 1.303E-07 7.783E-09 4.594E-06 1.323E-04 1.619E-03 ETOT 4 -86.840976448076 5.278E-09 7.866E-10 3.214E-06 9.613E-05 1.560E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.613E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.44176363E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.93249391E-05 sigma(3 1)= 1.66709989E-06 sigma(3 3)= -2.59741070E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89944377 2 1.20000 2.63210990 3 1.90363 0.91422875 4 1.20000 2.59202403 5 1.90363 0.91422875 6 1.20000 2.59202403 7 1.90363 0.91284916 8 1.20000 2.62049017 9 1.41465 4.68064076 10 1.50737 2.82194284 11 1.41465 4.68064076 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810649796287458 Compensation charge over fine fft grid = 1.810602921005670 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07380 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66888 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53616 0.01709 0.00354 -0.07380 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62327 Atom # 11 0.64665 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26590 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25245 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25179 -0.01888 0.05139 1.26590 0.00606 0.00524 -1.85662 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25245 -0.00156 -0.03084 -1.78741 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25179 -0.02692 0.00875 -1.78533 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27270 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45479 0.10451 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10451 0.97717 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00907 0.00365 0.00682 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00907 -0.03761 1.88976 0.01726 -0.00372 0.05861 0.00963 0.00843 0.00365 -0.02733 0.01726 1.89999 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01017 -0.00372 0.08636 1.74700 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47721975048615E+00 4.12823289822326E-16 -1.89638381515250E-01 6.98672128332328E+00 1.77850767107770E-16 4.13276121815008E-01 8.73319816551136E+00 -3.20024129925663E+00 3.94758999110634E-01 1.20909501688818E+01 -2.96686331096369E+00 -3.23986697732645E-01 8.73319816551136E+00 3.20024129925663E+00 3.94758999110634E-01 1.20909501688818E+01 2.96686331096369E+00 -3.23986697732645E-01 1.37763094270801E+01 7.82315039262280E-16 -3.22472670261752E-01 1.71603553634770E+01 -1.49293365402857E-16 -4.42066422464552E-01 8.34807226734719E+00 -2.16942473850952E+00 3.92307298402524E+00 7.80730174478819E+00 2.50005414966753E-16 3.04262915396465E+00 8.34807226734719E+00 2.16942473850952E+00 3.92307298402524E+00 Reduced coordinates (xred) 1.69734622580145E-01 1.69734622580145E-01 -6.32765623126145E-03 3.41045025967008E-01 3.41045025967008E-01 1.37897676964935E-02 6.96859668887466E-01 1.55733035001002E-01 1.31719076096843E-02 8.41031811718806E-01 3.39366903814532E-01 -1.08104510825986E-02 1.55733035001002E-01 6.96859668887466E-01 1.31719076096843E-02 3.39366903814531E-01 8.41031811718806E-01 -1.08104510825986E-02 6.72467329919489E-01 6.72467329919489E-01 -1.07599325890113E-02 8.37653829774121E-01 8.37653829774121E-01 -1.47504124976638E-02 5.90910360091307E-01 2.24083800327715E-01 1.30901018109905E-01 3.81100278415150E-01 3.81100278415151E-01 1.01523284324982E-01 2.24083800327715E-01 5.90910360091307E-01 1.30901018109905E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55966E-03 7.96315E-04 (free atoms) 4.78470717913751E-04 -1.24037055140795E-20 -9.65931888417885E-04 -1.34530477503738E-04 -1.12832772131550E-20 1.00373490604273E-03 4.50119972416408E-04 1.24797074106763E-04 -1.55965761523555E-03 9.79259060810970E-06 -1.27023606595857E-04 1.38616481404940E-03 4.50119972416408E-04 -1.24797074106763E-04 -1.55965761523555E-03 9.79259060810970E-06 1.27023606595857E-04 1.38616481404940E-03 9.35114140921754E-04 2.84667319388392E-20 -8.39218100700111E-04 -9.45010150643213E-04 -6.98673576104667E-21 1.13232720024658E-04 -9.17989134534209E-04 -1.13300115288602E-04 1.22727106551732E-03 5.82108912330828E-04 4.08952897400011E-20 -1.41937416561173E-03 -9.17989134534209E-04 1.13300115288602E-04 1.22727106551732E-03 Reduced forces (fred) -4.90102668821559E-03 -4.90102668821559E-03 2.89487534212995E-02 1.37801005566042E-03 1.37801005566042E-03 -3.00817010430982E-02 -3.87257283617323E-03 -5.34868110944166E-03 4.67425749853420E-02 -8.51528477365813E-04 6.50915373490285E-04 -4.15430361957751E-02 -5.34868110944166E-03 -3.87257283617323E-03 4.67425749853420E-02 6.50915373490285E-04 -8.51528477365813E-04 -4.15430361957751E-02 -9.57847406246383E-03 -9.57847406246383E-03 2.51511707555807E-02 9.67983994742997E-03 9.67983994742997E-03 -3.39355821100995E-03 8.73300006068938E-03 1.00731215237671E-02 -3.67810276094604E-02 -5.96260378737702E-03 -5.96260378737702E-03 4.25383127170149E-02 1.00731215237671E-02 8.73300006068938E-03 -3.67810276094604E-02 Scale of Primitive Cell (acell) [bohr] 1.18280679561897E+01 1.18280679561897E+01 2.99697667800523E+01 Real space primitive translations (rprimd) [bohr] 1.02431068500602E+01 -5.91403397809484E+00 0.00000000000000E+00 1.02431068500602E+01 5.91403397809484E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697667800523E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102197619937E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278077358322E+01 1.18278077358322E+01 2.99697667800523E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.44176362788365E-06 0.00000000000000E+00 1.66709988907282E-06 0.00000000000000E+00 -5.93249390954450E-05 0.00000000000000E+00 1.66709988907282E-06 0.00000000000000E+00 -2.59741070340855E-06 Total energy (etotal) [Ha]= -8.68409764480759E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.80659E-07 Relative =-2.08034E-09 --- Iteration: (194/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840979489334 -8.684E+01 2.344E-08 1.197E-03 1.873E-03 2.539E-03 ETOT 2 -86.840976836907 2.652E-06 4.192E-09 1.131E-04 1.554E-03 1.449E-03 ETOT 3 -86.840976650809 1.861E-07 1.038E-08 2.038E-05 2.623E-04 1.540E-03 ETOT 4 -86.840976616799 3.401E-08 2.060E-09 3.468E-06 1.347E-04 1.459E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.347E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.52637384E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91352327E-05 sigma(3 1)= 1.64679369E-06 sigma(3 3)= -2.40039908E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89947371 2 1.20000 2.63206733 3 1.90363 0.91408594 4 1.20000 2.59197876 5 1.90363 0.91408594 6 1.20000 2.59197876 7 1.90363 0.91342137 8 1.20000 2.62435848 9 1.41465 4.68048833 10 1.50737 2.82169460 11 1.41465 4.68048833 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810608730434864 Compensation charge over fine fft grid = 1.810558097343970 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00354 0.04081 38.79083 0.00000 -0.00005 0.00045 0.00000 0.01206 -0.07376 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66872 0.00000 0.00000 -0.00060 0.01206 0.00000 -0.01405 0.00010 0.00000 19.53598 0.01708 0.00354 -0.07376 0.00000 0.00010 -0.01354 0.00000 0.01708 19.62308 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86288 5.43626 -0.00719 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25174 -0.01887 0.05137 1.26585 0.00606 0.00524 -1.85633 -0.03084 -0.02692 -0.01489 0.04059 0.00606 1.25240 -0.00156 -0.03084 -1.78715 0.00874 -0.00543 0.01487 0.00524 -0.00156 1.25174 -0.02692 0.00874 -1.78509 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01660 -0.11290 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27280 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01660 -0.00004 0.00000 0.45479 0.10443 0.00000 -0.00042 -0.00015 -0.11290 0.00007 0.00000 0.10443 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00850 0.03329 -0.00902 0.00369 0.00685 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03759 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00902 -0.03759 1.88957 0.01722 -0.00379 0.05860 0.00963 0.00843 0.00369 -0.02733 0.01722 1.89990 0.08633 0.00950 0.03558 0.00086 0.00685 -0.01017 -0.00379 0.08633 1.74692 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05860 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47700554986752E+00 2.67754970805063E-16 -1.89198059567652E-01 6.98678969792890E+00 4.54111291503709E-16 4.12896996545990E-01 8.73324613896654E+00 -3.20080485737206E+00 3.94288206422152E-01 1.20910112994390E+01 -2.96669230383669E+00 -3.24095913232030E-01 8.73324613896654E+00 3.20080485737206E+00 3.94288206422152E-01 1.20910112994390E+01 2.96669230383669E+00 -3.24095913232030E-01 1.37769005571322E+01 1.46930063854549E-16 -3.21671784495152E-01 1.71599019118455E+01 -3.27290895529312E-16 -4.41053666818868E-01 8.34805538669580E+00 -2.16951061637249E+00 3.92291940574315E+00 7.80697590016916E+00 2.50349574372594E-18 3.04220690776887E+00 8.34805538669580E+00 2.16951061637249E+00 3.92291940574315E+00 Reduced coordinates (xred) 1.69724402667010E-01 1.69724402667010E-01 -6.31297280207190E-03 3.41048839593075E-01 3.41048839593075E-01 1.37771365901348E-02 6.96910625216689E-01 1.55687947331774E-01 1.31562169771129E-02 8.41021507044593E-01 3.39384817308582E-01 -1.08141103041539E-02 1.55687947331774E-01 6.96910625216689E-01 1.31562169771129E-02 3.39384817308582E-01 8.41021507044593E-01 -1.08141103041539E-02 6.72497119756152E-01 6.72497119756152E-01 -1.07332243858754E-02 8.37632859666681E-01 8.37632859666681E-01 -1.47166403780478E-02 5.90917618023527E-01 2.24076027294090E-01 1.30896075624503E-01 3.81084902594544E-01 3.81084902594544E-01 1.01509336358457E-01 2.24076027294090E-01 5.90917618023527E-01 1.30896075624503E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.45872E-03 7.74055E-04 (free atoms) 5.26473287277984E-04 -9.60686145741501E-21 -9.83196414945514E-04 -1.46029499871321E-04 -3.89664423241263E-21 1.00173626335780E-03 4.93244318675767E-04 3.60621739281919E-04 -1.45871694742884E-03 9.08523108671037E-06 -1.57857191051073E-04 1.38152755895140E-03 4.93244318675767E-04 -3.60621739281919E-04 -1.45871694742884E-03 9.08523108671037E-06 1.57857191051073E-04 1.38152755895140E-03 6.62663509628524E-04 4.58948200062961E-22 -8.48082347234357E-04 -8.26431151319951E-04 4.13883018190794E-21 3.48864588543884E-05 -9.69007668362626E-04 -1.49674362915726E-05 1.14290818444495E-03 7.16680091485063E-04 -1.81600094468577E-20 -1.33678155196734E-03 -9.69007668362626E-04 1.49674362915726E-05 1.14290818444495E-03 Reduced forces (fred) -5.39271463901980E-03 -5.39271463901980E-03 2.94661262948119E-02 1.49579369117926E-03 1.49579369117926E-03 -3.00217604554931E-02 -2.91962098153964E-03 -7.18507349095193E-03 4.37173459422171E-02 -1.02663235724663E-03 8.40510630412229E-04 -4.14040011873732E-02 -7.18507349095193E-03 -2.91962098153964E-03 4.37173459422171E-02 8.40510630412229E-04 -1.02663235724663E-03 -4.14040011873732E-02 -6.78772369932437E-03 -6.78772369932437E-03 2.54167948256737E-02 8.46521081992123E-03 8.46521081992123E-03 -1.04553758227356E-03 9.83711748445402E-03 1.00141530919481E-02 -3.42526441251267E-02 -7.34102054983250E-03 -7.34102054983250E-03 4.00629756578467E-02 1.00141530919481E-02 9.83711748445402E-03 -3.42526441251267E-02 Scale of Primitive Cell (acell) [bohr] 1.18280515143258E+01 1.18280515143258E+01 2.99697251199241E+01 Real space primitive translations (rprimd) [bohr] 1.02430926114061E+01 -5.91402575716288E+00 0.00000000000000E+00 1.02430926114061E+01 5.91402575716288E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697251199241E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100683407647E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277912943300E+01 1.18277912943300E+01 2.99697251199241E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.52637383756290E-06 0.00000000000000E+00 1.64679368899189E-06 0.00000000000000E+00 -5.91352327210508E-05 0.00000000000000E+00 1.64679368899189E-06 0.00000000000000E+00 -2.40039908208859E-06 Total energy (etotal) [Ha]= -8.68409766167990E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.68723E-07 Relative =-1.94290E-09 --- Iteration: (195/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978016920 -8.684E+01 7.510E-09 6.550E-04 1.470E-03 1.712E-03 ETOT 2 -86.840976678266 1.339E-06 2.126E-09 1.253E-04 1.216E-03 1.428E-03 ETOT 3 -86.840976456073 2.222E-07 1.420E-08 6.238E-06 1.584E-04 1.358E-03 ETOT 4 -86.840976448396 7.677E-09 1.363E-09 5.519E-06 1.312E-04 1.426E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.312E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.80606012E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96337361E-05 sigma(3 1)= 1.67159803E-06 sigma(3 3)= -2.90718564E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941595 2 1.20000 2.63204086 3 1.90363 0.91430638 4 1.20000 2.59192558 5 1.90363 0.91430638 6 1.20000 2.59192558 7 1.90363 0.91280275 8 1.20000 2.62204225 9 1.41465 4.68053408 10 1.50737 2.82185352 11 1.41465 4.68053408 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810598315146335 Compensation charge over fine fft grid = 1.810575717702686 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01211 -0.07377 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66898 0.00000 0.00000 -0.00061 0.01211 0.00000 -0.01405 0.00010 0.00000 19.53627 0.01709 0.00354 -0.07377 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62338 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43625 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26585 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25240 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25173 -0.01888 0.05138 1.26585 0.00606 0.00524 -1.85631 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25240 -0.00156 -0.03084 -1.78712 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25173 -0.02692 0.00875 -1.78504 Augmentation waves occupancies Rhoij: Atom # 1 1.16794 -0.00155 0.00000 0.01666 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27275 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45482 0.10449 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10449 0.97721 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00905 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88968 0.01726 -0.00374 0.05861 0.00963 0.00843 0.00367 -0.02733 0.01726 1.89993 0.08635 0.00950 0.03559 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47714303204022E+00 2.73555504823922E-16 -1.89481224579302E-01 6.98674216741410E+00 5.38437543800014E-16 4.13152502059452E-01 8.73321877728414E+00 -3.20043668363799E+00 3.94597534945893E-01 1.20909706169477E+01 -2.96680164324108E+00 -3.24033798309793E-01 8.73321877728414E+00 3.20043668363799E+00 3.94597534945893E-01 1.20909706169477E+01 2.96680164324108E+00 -3.24033798309793E-01 1.37765183008069E+01 6.48093804709991E-17 -3.22198252943958E-01 1.71602047178423E+01 -4.21829786382767E-16 -4.41712650984077E-01 8.34806418248715E+00 -2.16944956727578E+00 3.92302121324784E+00 7.80718879814201E+00 5.08173291380751E-16 3.04248374896596E+00 8.34806418248715E+00 2.16944956727578E+00 3.92302121324784E+00 Reduced coordinates (xred) 1.69730948087478E-01 1.69730948087478E-01 -6.32241500407890E-03 3.41046186823711E-01 3.41046186823711E-01 1.37856485981290E-02 6.96877482724304E-01 1.55717587001119E-01 1.31665255016880E-02 8.41027944962008E-01 3.39373256370356E-01 -1.08120271695051E-02 1.55717587001119E-01 6.96877482724304E-01 1.31665255016880E-02 3.39373256370356E-01 8.41027944962008E-01 -1.08120271695051E-02 6.72477804621240E-01 6.72477804621240E-01 -1.07507805758788E-02 8.37646823641191E-01 8.37646823641191E-01 -1.47386143311755E-02 5.90912309638913E-01 2.24081399467885E-01 1.30899344961629E-01 3.81094923158528E-01 3.81094923158528E-01 1.01518474702901E-01 2.24081399467885E-01 5.90912309638913E-01 1.30899344961629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42629E-03 7.64955E-04 (free atoms) 5.13236029399671E-04 3.50537459117112E-21 -9.46457443239632E-04 -1.55208566027257E-04 1.87588661607708E-20 9.43653310549831E-04 4.97904481800571E-04 3.13384309741001E-04 -1.42629460315876E-03 6.04166467940822E-06 -1.58897378482413E-04 1.34271963566444E-03 4.97904481800571E-04 -3.13384309741001E-04 -1.42629460315876E-03 6.04166467940822E-06 1.58897378482413E-04 1.34271963566444E-03 7.46557102952730E-04 -2.72003935909510E-20 -8.08743829591412E-04 -8.88595032520775E-04 -3.83977137967593E-20 6.32109494036037E-07 -9.32022458389889E-04 -1.17529028971577E-04 1.17499362196620E-03 6.40163090015453E-04 1.70400695827076E-20 -1.37192145615660E-03 -9.32022458389889E-04 1.17529028971577E-04 1.17499362196620E-03 Reduced forces (fred) -5.25712930826054E-03 -5.25712930826054E-03 2.83650970778639E-02 1.58981726654966E-03 1.58981726654966E-03 -2.82810579099821E-02 -3.24672200575091E-03 -6.95345138055554E-03 4.27456988892720E-02 -1.00160949686173E-03 8.77838714463807E-04 -4.02409776435484E-02 -6.95345138055554E-03 -3.24672200575091E-03 4.27456988892720E-02 8.77838714463807E-04 -1.00160949686173E-03 -4.02409776435484E-02 -7.64706100390815E-03 -7.64706100390815E-03 2.42378539059951E-02 9.10197008987049E-03 9.10197008987049E-03 -1.89441662593930E-05 8.85173128629689E-03 1.02418720512932E-02 -3.52142702146871E-02 -6.55725621313722E-03 -6.55725621313722E-03 4.11161490303093E-02 1.02418720512932E-02 8.85173128629689E-03 -3.52142702146871E-02 Scale of Primitive Cell (acell) [bohr] 1.18280630509807E+01 1.18280630509807E+01 2.99697543513134E+01 Real space primitive translations (rprimd) [bohr] 1.02431026021493E+01 -5.91403152549036E+00 0.00000000000000E+00 1.02431026021493E+01 5.91403152549036E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697543513134E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101745874626E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278028307311E+01 1.18278028307311E+01 2.99697543513134E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.80606012210054E-06 0.00000000000000E+00 1.67159803495551E-06 0.00000000000000E+00 -5.96337360672283E-05 0.00000000000000E+00 1.67159803495551E-06 0.00000000000000E+00 -2.90718564290069E-06 Total energy (etotal) [Ha]= -8.68409764483959E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.68403E-07 Relative = 1.93921E-09 --- Iteration: (196/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840979251856 -8.684E+01 1.828E-08 1.248E-03 1.999E-03 2.090E-03 ETOT 2 -86.840976398793 2.853E-06 5.057E-09 1.230E-04 1.738E-03 1.528E-03 ETOT 3 -86.840976169213 2.296E-07 1.306E-08 1.856E-05 2.711E-04 1.487E-03 ETOT 4 -86.840976133415 3.580E-08 2.719E-09 6.262E-06 1.400E-04 1.548E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.400E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.62251553E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.97396815E-05 sigma(3 1)= 1.69052029E-06 sigma(3 3)= -3.03142260E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89982209 2 1.20000 2.63203702 3 1.90363 0.91386140 4 1.20000 2.59262725 5 1.90363 0.91386140 6 1.20000 2.59262725 7 1.90363 0.91229211 8 1.20000 2.62062098 9 1.41465 4.68072651 10 1.50737 2.82392950 11 1.41465 4.68072651 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810663252255381 Compensation charge over fine fft grid = 1.810628584228446 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79090 0.00000 -0.00005 0.00045 0.00000 0.01220 -0.07382 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66905 0.00000 0.00000 -0.00061 0.01220 0.00000 -0.01406 0.00010 0.00000 19.53634 0.01710 0.00354 -0.07382 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62346 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43631 -0.00719 -0.00567 -0.00208 0.05141 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26592 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25246 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25179 -0.01888 0.05141 1.26592 0.00606 0.00524 -1.85668 -0.03084 -0.02691 -0.01489 0.04060 0.00606 1.25246 -0.00157 -0.03084 -1.78745 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25179 -0.02691 0.00876 -1.78536 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01676 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27266 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01676 -0.00004 0.00000 0.45481 0.10457 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10457 0.97723 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00857 0.03332 -0.00911 0.00362 0.00681 -0.01360 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00911 -0.03761 1.88990 0.01731 -0.00367 0.05863 0.00963 0.00842 0.00362 -0.02733 0.01731 1.90004 0.08638 0.00950 0.03559 0.00085 0.00681 -0.01016 -0.00367 0.08638 1.74704 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05863 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47736712167130E+00 3.22015587476349E-16 -1.89945861421319E-01 6.98668286287317E+00 4.06538423197472E-16 4.13541878586473E-01 8.73317656732761E+00 -3.19983327845721E+00 3.95102275903457E-01 1.20909086390580E+01 -2.96698151091612E+00 -3.23920862993162E-01 8.73317656732761E+00 3.19983327845721E+00 3.95102275903457E-01 1.20909086390580E+01 2.96698151091612E+00 -3.23920862993162E-01 1.37758769329960E+01 -9.77664282687910E-17 -3.23059142125576E-01 1.71606931953213E+01 2.45645399771371E-16 -4.42788608566469E-01 8.34808782987267E+00 -2.16934873764928E+00 3.92319008568598E+00 7.80751988971658E+00 4.43566089217325E-16 3.04294049958065E+00 8.34808782987267E+00 2.16934873764928E+00 3.92319008568598E+00 Reduced coordinates (xred) 1.69741599562299E-01 1.69741599562299E-01 -6.33790780985229E-03 3.41042715158765E-01 3.41042715158765E-01 1.37986175765134E-02 6.96823229056345E-01 1.55766277849509E-01 1.31833448825955E-02 8.41038704006539E-01 3.39354450207753E-01 -1.08082405795867E-02 1.55766277849509E-01 6.96823229056345E-01 1.31833448825955E-02 3.39354450207753E-01 8.41038704006539E-01 -1.08082405795867E-02 6.72445359998764E-01 6.72445359998764E-01 -1.07794876108423E-02 8.37669251088941E-01 8.37669251088941E-01 -1.47744907909432E-02 5.90903939928590E-01 2.24090699376622E-01 1.30904758321907E-01 3.81110440262634E-01 3.81110440262635E-01 1.01533543362811E-01 2.24090699376622E-01 5.90903939928590E-01 1.30904758321907E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54760E-03 7.96631E-04 (free atoms) 4.72578627757585E-04 3.72290358000205E-21 -9.26665341175114E-04 -1.47491421545099E-04 5.73944491563162E-21 9.42921264674998E-04 4.48177133262053E-04 6.89261032170791E-05 -1.54760173186385E-03 7.71121892108602E-06 -1.27615348382302E-04 1.35237848608636E-03 4.48177133262053E-04 -6.89261032170791E-05 -1.54760173186385E-03 7.71121892108603E-06 1.27615348382302E-04 1.35237848608636E-03 1.04088634193497E-03 -3.22716382634676E-20 -8.02332712999395E-04 -1.01626545546360E-03 -5.84981736992151E-20 9.52989742094703E-05 -8.77515948303816E-04 -2.22657067100266E-04 1.27475181261893E-03 4.93547099557495E-04 -9.97543356723233E-21 -1.46827931839282E-03 -8.77515948303816E-04 2.22657067100266E-04 1.27475181261893E-03 Reduced forces (fred) -4.84067955883031E-03 -4.84067955883031E-03 2.77719796121316E-02 1.51077231901908E-03 1.51077231901908E-03 -2.82591664701645E-02 -4.18310028753641E-03 -4.99836396111621E-03 4.63813221831725E-02 -8.33709410133075E-04 6.75735529756435E-04 -4.05305195679896E-02 -4.99836396111621E-03 -4.18310028753641E-03 4.63813221831725E-02 6.75735529756435E-04 -8.33709410133075E-04 -4.05305195679896E-02 -1.06619236303147E-02 -1.06619236303147E-02 2.40457549856229E-02 1.04097289374912E-02 1.04097289374912E-02 -2.85609167754804E-03 7.67169795457177E-03 1.03053042372448E-02 -3.82040632982846E-02 -5.05546213015260E-03 -5.05546213015260E-03 4.40040449161615E-02 1.03053042372448E-02 7.67169795457177E-03 -3.82040632982846E-02 Scale of Primitive Cell (acell) [bohr] 1.18280830560256E+01 1.18280830560256E+01 2.99698050397716E+01 Real space primitive translations (rprimd) [bohr] 1.02431199265181E+01 -5.91404152801278E+00 0.00000000000000E+00 1.02431199265181E+01 5.91404152801278E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698050397716E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63103588241959E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278228353359E+01 1.18278228353359E+01 2.99698050397716E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.62251552553381E-06 0.00000000000000E+00 1.69052028613265E-06 0.00000000000000E+00 -5.97396815254994E-05 0.00000000000000E+00 1.69052028613265E-06 0.00000000000000E+00 -3.03142260266096E-06 Total energy (etotal) [Ha]= -8.68409761334154E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.14980E-07 Relative = 3.62710E-09 --- Iteration: (197/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840978145566 -8.684E+01 7.921E-09 7.340E-04 1.496E-03 2.268E-03 ETOT 2 -86.840976660876 1.485E-06 3.207E-09 1.289E-04 1.200E-03 1.579E-03 ETOT 3 -86.840976443415 2.175E-07 1.342E-08 7.524E-06 1.653E-04 1.651E-03 ETOT 4 -86.840976434953 8.462E-09 1.328E-09 5.327E-06 1.239E-04 1.575E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.239E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.38803286E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92858650E-05 sigma(3 1)= 1.66610125E-06 sigma(3 3)= -2.55281313E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89943978 2 1.20000 2.63211690 3 1.90363 0.91423216 4 1.20000 2.59203626 5 1.90363 0.91423216 6 1.20000 2.59203626 7 1.90363 0.91252695 8 1.20000 2.62043741 9 1.41465 4.68065296 10 1.50737 2.82197393 11 1.41465 4.68065296 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810663788307135 Compensation charge over fine fft grid = 1.810605275256102 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01214 -0.07381 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01347 0.00000 0.00000 19.66883 0.00000 0.00000 -0.00061 0.01214 0.00000 -0.01405 0.00010 0.00000 19.53610 0.01709 0.00354 -0.07381 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62321 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86290 5.43630 -0.00719 -0.00567 -0.00208 0.05139 0.04060 0.01487 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26591 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36187 0.00026 0.00606 1.25246 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00156 1.25180 -0.01888 0.05139 1.26591 0.00606 0.00524 -1.85665 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25246 -0.00156 -0.03084 -1.78744 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25180 -0.02692 0.00875 -1.78537 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01669 -0.11293 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27269 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01669 -0.00004 0.00000 0.45478 0.10451 0.00000 -0.00042 -0.00015 -0.11293 0.00007 0.00000 0.10451 0.97716 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00855 0.03331 -0.00907 0.00364 0.00682 -0.01360 -0.00975 -0.00322 0.03331 0.00241 -0.03761 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00907 -0.03761 1.88978 0.01727 -0.00372 0.05862 0.00963 0.00843 0.00364 -0.02733 0.01727 1.89999 0.08636 0.00950 0.03559 0.00085 0.00682 -0.01017 -0.00372 0.08636 1.74700 0.00852 0.00087 0.02904 -0.01360 -0.00186 0.05862 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47722615015458E+00 3.54763037265037E-16 -1.89647609053209E-01 6.98672580315330E+00 4.97040424787184E-16 4.13286528913892E-01 8.73320622244471E+00 -3.20021414343886E+00 3.94782530161890E-01 1.20909480830716E+01 -2.96686704053750E+00 -3.23993522260100E-01 8.73320622244471E+00 3.20021414343886E+00 3.94782530161890E-01 1.20909480830716E+01 2.96686704053750E+00 -3.23993522260100E-01 1.37762788098011E+01 4.96202601047009E-17 -3.22515051033932E-01 1.71603861367197E+01 1.74027469611680E-16 -4.42105154220867E-01 8.34807502091148E+00 -2.16940824774676E+00 3.92308607579074E+00 7.80730315002467E+00 2.71497535917173E-16 3.04265240938854E+00 8.34807502091148E+00 2.16940824774676E+00 3.92308607579074E+00 Reduced coordinates (xred) 1.69734887734710E-01 1.69734887734711E-01 -6.32796236517930E-03 3.41045151687563E-01 3.41045151687563E-01 1.37901111121783E-02 6.96857572369519E-01 1.55735680827332E-01 1.31726891035773E-02 8.41031791173549E-01 3.39366392243504E-01 -1.08106757878955E-02 1.55735680827332E-01 6.96857572369519E-01 1.31726891035773E-02 3.39366392243504E-01 8.41031791173549E-01 -1.08106757878955E-02 6.72465648252330E-01 6.72465648252330E-01 -1.07613437118208E-02 8.37655098812284E-01 8.37655098812284E-01 -1.47517007534565E-02 5.90908935855587E-01 2.24085266584976E-01 1.30901418514576E-01 3.81100240955388E-01 3.81100240955388E-01 1.01524032035283E-01 2.24085266584976E-01 5.90908935855587E-01 1.30901418514576E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57488E-03 8.00883E-04 (free atoms) 4.74439331342312E-04 -7.73913874292912E-21 -9.68948185276975E-04 -1.34685358188933E-04 -1.32313518760402E-20 1.01133080236330E-03 4.42411527941826E-04 1.00553724808409E-04 -1.57487877626355E-03 1.12338121816279E-05 -1.25009153610289E-04 1.39151828095634E-03 4.42411527941826E-04 -1.00553724808409E-04 -1.57487877626355E-03 1.12338121816279E-05 1.25009153610289E-04 1.39151828095634E-03 9.63628294304045E-04 -2.60027911375996E-20 -8.42426353360349E-04 -9.54951566877428E-04 4.49435189261988E-20 1.28571862783020E-04 -9.16719160578175E-04 -1.18060451082462E-04 1.23273109958873E-03 5.77716940329447E-04 3.36822624614085E-20 -1.42726933507202E-03 -9.16719160578175E-04 1.18060451082462E-04 1.23273109958873E-03 Reduced forces (fred) -4.85973411719520E-03 -4.85973411719520E-03 2.90391592158303E-02 1.37959689898720E-03 1.37959689898720E-03 -3.03093567189110E-02 -3.93699150286615E-03 -5.12634812412656E-03 4.71987627661189E-02 -8.54377758293449E-04 6.24239417229856E-04 -4.17034899558419E-02 -5.12634812412656E-03 -3.93699150286615E-03 4.71987627661189E-02 6.24239417229856E-04 -8.54377758293449E-04 -4.17034899558419E-02 -9.87055032911085E-03 -9.87055032911085E-03 2.52473283654994E-02 9.78167365823824E-03 9.78167365823824E-03 -3.85326981438616E-03 8.69184121292659E-03 1.00882686398713E-02 -3.69446738382918E-02 -5.91761799566101E-03 -5.91761799566101E-03 4.27749410079972E-02 1.00882686398713E-02 8.69184121292659E-03 -3.69446738382918E-02 Scale of Primitive Cell (acell) [bohr] 1.18280712477490E+01 1.18280712477490E+01 2.99697751201520E+01 Real space primitive translations (rprimd) [bohr] 1.02431097005507E+01 -5.91403562387452E+00 0.00000000000000E+00 1.02431097005507E+01 5.91403562387452E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697751201520E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63102500756369E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278110273191E+01 1.18278110273191E+01 2.99697751201520E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.38803286377225E-06 0.00000000000000E+00 1.66610125445848E-06 0.00000000000000E+00 -5.92858649947610E-05 0.00000000000000E+00 1.66610125445848E-06 0.00000000000000E+00 -2.55281313444892E-06 Total energy (etotal) [Ha]= -8.68409764349525E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.01537E-07 Relative =-3.47229E-09 --- Iteration: (198/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840981449464 -8.684E+01 6.338E-08 2.086E-03 2.489E-03 3.055E-03 ETOT 2 -86.840976781853 4.668E-06 7.766E-09 1.938E-04 2.065E-03 1.434E-03 ETOT 3 -86.840976456220 3.256E-07 1.742E-08 3.495E-05 3.474E-04 1.551E-03 ETOT 4 -86.840976398251 5.797E-08 3.657E-09 6.289E-06 1.778E-04 1.444E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.778E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.49763088E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.90375860E-05 sigma(3 1)= 1.63265428E-06 sigma(3 3)= -2.30022640E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89945799 2 1.20000 2.63313478 3 1.90363 0.91402917 4 1.20000 2.59197828 5 1.90363 0.91402917 6 1.20000 2.59197828 7 1.90363 0.91358696 8 1.20000 2.62317289 9 1.41465 4.68045847 10 1.50737 2.82167914 11 1.41465 4.68045847 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810618917413477 Compensation charge over fine fft grid = 1.810552994706612 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04081 0.00000 -0.00003 0.00011 0.00000 -0.00060 0.00354 0.04081 38.79081 0.00000 -0.00005 0.00045 0.00000 0.01203 -0.07375 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01404 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01353 0.00000 0.00000 -0.01346 0.00000 0.00000 19.66861 0.00000 0.00000 -0.00060 0.01203 0.00000 -0.01404 0.00010 0.00000 19.53586 0.01708 0.00354 -0.07375 0.00000 0.00010 -0.01353 0.00000 0.01708 19.62297 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01887 -0.01489 -0.00543 -1.86288 5.43625 -0.00718 -0.00567 -0.00208 0.05137 0.04059 0.01487 0.00266 -0.00718 -0.36436 -0.00114 -0.00098 1.26584 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25239 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25173 -0.01887 0.05137 1.26584 0.00606 0.00524 -1.85627 -0.03084 -0.02693 -0.01489 0.04059 0.00606 1.25239 -0.00156 -0.03084 -1.78710 0.00874 -0.00543 0.01487 0.00524 -0.00156 1.25173 -0.02693 0.00874 -1.78504 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01657 -0.11290 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27282 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01657 -0.00004 0.00000 0.45479 0.10442 0.00000 -0.00042 -0.00015 -0.11290 0.00007 0.00000 0.10442 0.97714 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00849 0.03329 -0.00901 0.00370 0.00685 -0.01359 -0.00974 -0.00322 0.03329 0.00241 -0.03759 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00901 -0.03759 1.88953 0.01721 -0.00380 0.05859 0.00963 0.00843 0.00370 -0.02733 0.01721 1.89988 0.08633 0.00950 0.03558 0.00086 0.00685 -0.01017 -0.00380 0.08633 1.74691 0.00852 0.00087 0.02903 -0.01359 -0.00186 0.05859 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00974 -0.00117 0.00963 0.03558 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00086 0.02903 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47693278118950E+00 4.12573316440555E-16 -1.89066102008805E-01 6.98678344730264E+00 3.06102236340309E-16 4.12849912478431E-01 8.73327299681276E+00 -3.20096305089843E+00 3.94167873279029E-01 1.20910270486818E+01 -2.96663638890405E+00 -3.24168860593207E-01 8.73327299681276E+00 3.20096305089843E+00 3.94167873279029E-01 1.20910270486818E+01 2.96663638890405E+00 -3.24168860593207E-01 1.37770880527969E+01 8.48339151942507E-16 -3.21463949691635E-01 1.71598008334558E+01 -2.34676224899452E-16 -4.40761406660252E-01 8.34803722650421E+00 -2.16952116508888E+00 3.92287546961531E+00 7.80690141749307E+00 1.70628095641276E-16 3.04209459844766E+00 8.34803722650421E+00 2.16952116508888E+00 3.92287546961531E+00 Reduced coordinates (xred) 1.69720879287529E-01 1.69720879287529E-01 -6.30857084040902E-03 3.41048592162336E-01 3.41048592162336E-01 1.37755678657063E-02 6.96925428550655E-01 1.55675910247737E-01 1.31522040449023E-02 8.41017690748860E-01 3.39390370801024E-01 -1.08165461686605E-02 1.55675910247737E-01 6.96925428550655E-01 1.31522040449023E-02 3.39390370801024E-01 8.41017690748860E-01 -1.08165461686605E-02 6.72506385798590E-01 6.72506385798590E-01 -1.07262913749230E-02 8.37628067361323E-01 8.37628067361323E-01 -1.47068910190206E-02 5.90917723347288E-01 2.24074286893761E-01 1.30894631746406E-01 3.81081331297605E-01 3.81081331297605E-01 1.01505606100870E-01 2.24074286893761E-01 5.90917723347288E-01 1.30894631746406E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44437E-03 7.72370E-04 (free atoms) 5.38849719442533E-04 -1.46763210249346E-20 -9.92454891749163E-04 -1.46397453154720E-04 -2.36694764645070E-21 9.97720475549023E-04 4.97744774298631E-04 4.13002658344003E-04 -1.44436956599679E-03 9.93884904346706E-06 -1.64257182238449E-04 1.38773660526056E-03 4.97744774298631E-04 -4.13002658344003E-04 -1.44436956599679E-03 9.93884904346707E-06 1.64257182238449E-04 1.38773660526056E-03 6.01061319344848E-04 2.28970682277854E-20 -8.55768938336558E-04 -7.98472397028105E-04 -2.60447476939265E-20 2.69678400477025E-05 -9.76722084011225E-04 5.73943161314981E-06 1.12822339914319E-03 7.43035732733698E-04 -1.74954800941021E-20 -1.31964536232494E-03 -9.76722084011225E-04 -5.73943161314982E-06 1.12822339914319E-03 Reduced forces (fred) -5.51948664633798E-03 -5.51948664633798E-03 2.97435952689435E-02 1.49956241710829E-03 1.49956241710829E-03 -2.99014033413302E-02 -2.65593701154744E-03 -7.54095290376334E-03 4.32873515430724E-02 -1.07322557623947E-03 8.69616508270991E-04 -4.15900775641500E-02 -7.54095290376334E-03 -2.65593701154744E-03 4.32873515430724E-02 8.69616508270991E-04 -1.07322557623947E-03 -4.15900775641500E-02 -6.15672571786128E-03 -6.15672571786128E-03 2.56471555102670E-02 8.17882532707919E-03 8.17882532707919E-03 -8.08218616609127E-04 1.00385962106395E-02 9.97070992933818E-03 -3.38125394272813E-02 -7.61098253668662E-03 -7.61098253668662E-03 3.95494020754464E-02 9.97070992933818E-03 1.00385962106395E-02 -3.38125394272813E-02 Scale of Primitive Cell (acell) [bohr] 1.18280495137807E+01 1.18280495137807E+01 2.99697200509754E+01 Real space primitive translations (rprimd) [bohr] 1.02430908789340E+01 -5.91402475689033E+00 0.00000000000000E+00 1.02430908789340E+01 5.91402475689033E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697200509754E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63100499167876E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277892938289E+01 1.18277892938289E+01 2.99697200509754E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.49763087565826E-06 0.00000000000000E+00 1.63265428364280E-06 0.00000000000000E+00 -5.90375859938961E-05 0.00000000000000E+00 1.63265428364280E-06 0.00000000000000E+00 -2.30022640430287E-06 Total energy (etotal) [Ha]= -8.68409763982506E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.67019E-08 Relative = 4.22634E-10 --- Iteration: (199/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840979229795 -8.684E+01 1.323E-08 1.164E-03 1.952E-03 1.925E-03 ETOT 2 -86.840976850376 2.379E-06 3.806E-09 2.247E-04 1.616E-03 1.460E-03 ETOT 3 -86.840976447588 4.028E-07 2.582E-08 1.094E-05 2.084E-04 1.359E-03 ETOT 4 -86.840976436040 1.155E-08 2.420E-09 9.980E-06 1.757E-04 1.404E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.757E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.87121033E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.96968882E-05 sigma(3 1)= 1.67014135E-06 sigma(3 3)= -2.96586865E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89941590 2 1.20000 2.63202128 3 1.90363 0.91423618 4 1.20000 2.59190055 5 1.90363 0.91423618 6 1.20000 2.59190055 7 1.90363 0.91315504 8 1.20000 2.62210869 9 1.41465 4.68051879 10 1.50737 2.82186388 11 1.41465 4.68051879 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810602028613520 Compensation charge over fine fft grid = 1.810570926015985 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79087 0.00000 -0.00005 0.00045 0.00000 0.01210 -0.07376 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01405 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01354 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66896 0.00000 0.00000 -0.00061 0.01210 0.00000 -0.01405 0.00010 0.00000 19.53624 0.01709 0.00354 -0.07376 0.00000 0.00010 -0.01354 0.00000 0.01709 19.62335 Atom # 11 0.64665 -1.86288 0.00266 0.00209 0.00076 -0.01888 -0.01489 -0.00543 -1.86288 5.43624 -0.00719 -0.00567 -0.00208 0.05138 0.04060 0.01487 0.00266 -0.00719 -0.36436 -0.00114 -0.00098 1.26584 0.00606 0.00524 0.00209 -0.00567 -0.00114 -0.36186 0.00026 0.00606 1.25239 -0.00156 0.00076 -0.00208 -0.00098 0.00026 -0.36168 0.00524 -0.00156 1.25172 -0.01888 0.05138 1.26584 0.00606 0.00524 -1.85626 -0.03084 -0.02692 -0.01489 0.04060 0.00606 1.25239 -0.00156 -0.03084 -1.78706 0.00875 -0.00543 0.01487 0.00524 -0.00156 1.25172 -0.02692 0.00875 -1.78499 Augmentation waves occupancies Rhoij: Atom # 1 1.16795 -0.00155 0.00000 0.01666 -0.11292 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27276 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01666 -0.00004 0.00000 0.45483 0.10449 0.00000 -0.00042 -0.00015 -0.11292 0.00007 0.00000 0.10449 0.97722 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00854 0.03331 -0.00905 0.00367 0.00683 -0.01359 -0.00975 -0.00322 0.03331 0.00241 -0.03760 -0.02733 -0.01017 -0.00186 -0.00117 -0.00046 -0.00905 -0.03760 1.88968 0.01726 -0.00374 0.05861 0.00963 0.00843 0.00367 -0.02733 0.01726 1.89993 0.08635 0.00950 0.03559 0.00085 0.00683 -0.01017 -0.00374 0.08635 1.74695 0.00852 0.00087 0.02904 -0.01359 -0.00186 0.05861 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00843 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47712281942671E+00 2.60847057049555E-16 -1.89443443493541E-01 6.98674253040015E+00 5.61120831399805E-16 4.13145278128585E-01 8.73323359701771E+00 -3.20047055170126E+00 3.94573685716490E-01 1.20909736844920E+01 -2.96678524194882E+00 -3.24065112342379E-01 8.73323359701771E+00 3.20047055170126E+00 3.94573685716490E-01 1.20909736844920E+01 2.96678524194882E+00 -3.24065112342379E-01 1.37765607399101E+01 2.53081739200754E-17 -3.22158431499123E-01 1.71601923643672E+01 -4.39588400993679E-16 -4.41638718888271E-01 8.34806009486970E+00 -2.16944172426062E+00 3.92301579857711E+00 7.80716652547288E+00 1.27453081592886E-16 3.04246211193788E+00 8.34806009486970E+00 2.16944172426062E+00 3.92301579857711E+00 Reduced coordinates (xred) 1.69729936882741E-01 1.69729936882741E-01 -6.32115344892939E-03 3.41046155193419E-01 3.41046155193419E-01 1.37854055626921E-02 6.96880968652453E-01 1.55715424504831E-01 1.31657278200214E-02 8.41026586361554E-01 3.39374743642698E-01 -1.08130704593667E-02 1.55715424504831E-01 6.96880968652453E-01 1.31657278200214E-02 3.39374743642698E-01 8.41026586361554E-01 -1.08130704593667E-02 6.72479778908619E-01 6.72479778908619E-01 -1.07494502993544E-02 8.37646099420773E-01 8.37646099420773E-01 -1.47361453085946E-02 5.90911361519375E-01 2.24081830598686E-01 1.30899145349549E-01 3.81093780811584E-01 3.81093780811584E-01 1.01517738051298E-01 2.24081830598685E-01 5.90911361519375E-01 1.30899145349549E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.40371E-03 7.60729E-04 (free atoms) 5.20303249489629E-04 7.38971872061924E-21 -9.44877659818613E-04 -1.60471225348013E-04 1.57334878051402E-20 9.28481964930266E-04 5.04933011731696E-04 3.49296280995992E-04 -1.40370518291423E-03 6.61164288890464E-06 -1.66447992509485E-04 1.33788664937507E-03 5.04933011731696E-04 -3.49296280995992E-04 -1.40370518291423E-03 6.61164288890464E-06 1.66447992509485E-04 1.33788664937507E-03 7.13978084246803E-04 2.42575598682306E-20 -8.05046322375351E-04 -8.80400447295167E-04 9.12966043576788E-21 -1.69635953455522E-05 -9.32154160217745E-04 -1.25435465927294E-04 1.16794587096908E-03 6.47809350101036E-04 -1.66341643404380E-20 -1.36584906225059E-03 -9.32154160217745E-04 1.25435465927294E-04 1.16794587096908E-03 Reduced forces (fred) -5.32952033992721E-03 -5.32952033992721E-03 2.83177554543426E-02 1.64372346377653E-03 1.64372346377653E-03 -2.78263804350185E-02 -3.10633187831455E-03 -7.23783091122966E-03 4.20687056008808E-02 -1.05210256377309E-03 9.16655071214411E-04 -4.00961400335214E-02 -7.23783091122966E-03 -3.10633187831455E-03 4.20687056008808E-02 9.16655071214410E-04 -1.05210256377309E-03 -4.00961400335214E-02 -7.31335183085657E-03 -7.31335183085657E-03 2.41270440141630E-02 9.01803341751786E-03 9.01803341751786E-03 5.08394858985223E-04 8.80632267848320E-03 1.02899814929835E-02 -3.50030559134613E-02 -6.63557859987441E-03 -6.63557859987441E-03 4.09341667997317E-02 1.02899814929835E-02 8.80632267848320E-03 -3.50030559134613E-02 Scale of Primitive Cell (acell) [bohr] 1.18280647624832E+01 1.18280647624832E+01 2.99697586878905E+01 Real space primitive translations (rprimd) [bohr] 1.02431040843104E+01 -5.91403238124159E+00 0.00000000000000E+00 1.02431040843104E+01 5.91403238124159E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99697586878905E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63101903495435E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278045421959E+01 1.18278045421959E+01 2.99697586878905E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.87121033278316E-06 0.00000000000000E+00 1.67014134501113E-06 0.00000000000000E+00 -5.96968881767115E-05 0.00000000000000E+00 1.67014134501113E-06 0.00000000000000E+00 -2.96586864798611E-06 Total energy (etotal) [Ha]= -8.68409764360396E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.77890E-08 Relative =-4.35151E-10 --- Iteration: (200/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -86.840981637563 -8.684E+01 3.339E-08 2.307E-03 2.710E-03 2.727E-03 ETOT 2 -86.840976356494 5.281E-06 9.536E-09 2.310E-04 2.357E-03 1.602E-03 ETOT 3 -86.840975919430 4.371E-07 2.430E-08 3.420E-05 3.612E-04 1.487E-03 ETOT 4 -86.840975855822 6.361E-08 5.035E-09 1.175E-05 1.923E-04 1.565E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.923E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.61605117E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.98268457E-05 sigma(3 1)= 1.70160044E-06 sigma(3 3)= -3.11901661E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89983848 2 1.20000 2.63201201 3 1.90363 0.91354660 4 1.20000 2.59262047 5 1.90363 0.91354660 6 1.20000 2.59262047 7 1.90363 0.91212535 8 1.20000 2.61941008 9 1.41465 4.68077012 10 1.50737 2.82413220 11 1.41465 4.68077012 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.810681080919857 Compensation charge over fine fft grid = 1.810633540941004 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33769 0.04080 0.00000 -0.00003 0.00011 0.00000 -0.00061 0.00354 0.04080 38.79091 0.00000 -0.00005 0.00045 0.00000 0.01222 -0.07383 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01348 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.07304 -0.00002 0.00000 -0.01406 0.00010 0.00011 0.00045 0.00000 -0.00002 0.07296 0.00000 0.00010 -0.01355 0.00000 0.00000 -0.01348 0.00000 0.00000 19.66904 0.00000 0.00000 -0.00061 0.01222 0.00000 -0.01406 0.00010 0.00000 19.53634 0.01710 0.00354 -0.07383 0.00000 0.00010 -0.01355 0.00000 0.01710 19.62345 Atom # 11 0.64666 -1.86290 0.00266 0.00209 0.00076 -0.01889 -0.01490 -0.00543 -1.86290 5.43632 -0.00719 -0.00568 -0.00208 0.05141 0.04060 0.01486 0.00266 -0.00719 -0.36437 -0.00114 -0.00098 1.26593 0.00606 0.00524 0.00209 -0.00568 -0.00114 -0.36187 0.00026 0.00606 1.25247 -0.00157 0.00076 -0.00208 -0.00098 0.00026 -0.36169 0.00524 -0.00157 1.25181 -0.01889 0.05141 1.26593 0.00606 0.00524 -1.85676 -0.03084 -0.02691 -0.01490 0.04060 0.00606 1.25247 -0.00157 -0.03084 -1.78752 0.00876 -0.00543 0.01486 0.00524 -0.00157 1.25181 -0.02691 0.00876 -1.78543 Augmentation waves occupancies Rhoij: Atom # 1 1.16789 -0.00155 0.00000 0.01679 -0.11295 0.00000 -0.00005 0.00022 -0.00155 0.00000 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27264 0.00000 0.00000 -0.00178 0.00000 0.00000 0.01679 -0.00004 0.00000 0.45481 0.10459 0.00000 -0.00042 -0.00015 -0.11295 0.00007 0.00000 0.10459 0.97726 0.00000 -0.00015 -0.00147 0.00000 0.00000 -0.00178 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00042 -0.00015 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00015 -0.00147 0.00000 0.00000 0.00000 Atom # 11 2.00859 0.03332 -0.00913 0.00361 0.00680 -0.01361 -0.00975 -0.00322 0.03332 0.00241 -0.03761 -0.02733 -0.01016 -0.00186 -0.00117 -0.00046 -0.00913 -0.03761 1.88996 0.01732 -0.00365 0.05863 0.00963 0.00842 0.00361 -0.02733 0.01732 1.90006 0.08639 0.00950 0.03559 0.00085 0.00680 -0.01016 -0.00365 0.08639 1.74705 0.00852 0.00087 0.02904 -0.01361 -0.00186 0.05863 0.00950 0.00852 0.00224 0.00060 0.00044 -0.00975 -0.00117 0.00963 0.03559 0.00087 0.00060 0.00106 0.00011 -0.00322 -0.00046 0.00842 0.00085 0.02904 0.00044 0.00011 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47743682274682E+00 3.14926996210572E-16 -1.90073490296561E-01 6.98669362443509E+00 1.17581019795033E-16 4.13604796366358E-01 8.73317166197733E+00 -3.19964976689875E+00 3.95247685079947E-01 1.20908930864257E+01 -2.96703652708655E+00 -3.23876217567879E-01 8.73317166197733E+00 3.19964976689875E+00 3.95247685079947E-01 1.20908930864257E+01 2.96703652708655E+00 -3.23876217567879E-01 1.37756616325376E+01 2.11378411725861E-16 -3.23311858142313E-01 1.71608354210720E+01 -3.09613114489834E-16 -4.43097429017807E-01 8.34810980899640E+00 -2.16930960823317E+00 3.92324849827559E+00 7.80758692166580E+00 -1.89205262556212E-16 3.04307736752906E+00 8.34810980899640E+00 2.16930960823317E+00 3.92324849827559E+00 Reduced coordinates (xred) 1.69744879643725E-01 1.69744879643725E-01 -6.34216182415729E-03 3.41042994837368E-01 3.41042994837369E-01 1.38007070092222E-02 6.96806972848566E-01 1.55781441108230E-01 1.31881872400485E-02 8.41041990408718E-01 3.39348795307594E-01 -1.08067431160790E-02 1.55781441108230E-01 6.96806972848566E-01 1.31881872400485E-02 3.39348795307594E-01 8.41041990408718E-01 -1.08067431160790E-02 6.72434366177998E-01 6.72434366177998E-01 -1.07879121954790E-02 8.37675590274192E-01 8.37675590274192E-01 -1.47847845289440E-02 5.90901279039278E-01 2.24094919029030E-01 1.30906613087517E-01 3.81113437822067E-01 3.81113437822067E-01 1.01538037093904E-01 2.24094919029030E-01 5.90901279039278E-01 1.30906613087517E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56521E-03 8.04416E-04 (free atoms) 4.66203644448457E-04 -5.95786660810622E-21 -9.17624580284004E-04 -1.53201454209722E-04 9.35511906997531E-21 9.39235770961206E-04 4.37784997897362E-04 1.69458851178167E-05 -1.56520811498919E-03 8.14113350393401E-06 -1.24653913158788E-04 1.34905740960730E-03 4.37784997897362E-04 -1.69458851178167E-05 -1.56520811498919E-03 8.14113350393401E-06 1.24653913158788E-04 1.34905740960730E-03 1.11677970100548E-03 -1.61674490502480E-21 -7.95175595523598E-04 -1.05267423260417E-03 1.98227811585489E-20 1.09838685603850E-04 -8.66051557498180E-04 -2.58937154346882E-04 1.29496691473911E-03 4.63143193553729E-04 2.76526764793368E-21 -1.49390669947189E-03 -8.66051557498180E-04 2.58937154346882E-04 1.29496691473911E-03 Reduced forces (fred) -4.77538327962094E-03 -4.77538327962094E-03 2.75010495777869E-02 1.56926199861057E-03 1.56926199861057E-03 -2.81487332155387E-02 -4.38406872469809E-03 -4.58450620568979E-03 4.69090158379909E-02 -8.20599616886206E-04 6.53818283128758E-04 -4.04310166728625E-02 -4.58450620568979E-03 -4.38406872469809E-03 4.69090158379909E-02 6.53818283128758E-04 -8.20599616886206E-04 -4.04310166728625E-02 -1.14393166477944E-02 -1.14393166477944E-02 2.38312747341320E-02 1.07826761740846E-02 1.07826761740846E-02 -3.29184636424576E-03 7.33971016829943E-03 1.04024425420650E-02 -3.88099339196122E-02 -4.74403469149895E-03 -4.74403469149895E-03 4.47721247768331E-02 1.04024425420650E-02 7.33971016829943E-03 -3.88099339196122E-02 Scale of Primitive Cell (acell) [bohr] 1.18280915749256E+01 1.18280915749256E+01 2.99698266248223E+01 Real space primitive translations (rprimd) [bohr] 1.02431273038855E+01 -5.91404578746279E+00 0.00000000000000E+00 1.02431273038855E+01 5.91404578746279E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698266248223E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104372793111E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278313540485E+01 1.18278313540485E+01 2.99698266248223E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.61605117322991E-06 0.00000000000000E+00 1.70160044161518E-06 0.00000000000000E+00 -5.98268456703418E-05 0.00000000000000E+00 1.70160044161518E-06 0.00000000000000E+00 -3.11901661471378E-06 Total energy (etotal) [Ha]= -8.68409758558218E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.80218E-07 Relative = 6.68138E-09 fconv : WARNING - ntime= 200 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 2.3854E-03 > tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 97.225E-11; max= 50.348E-10 reduced coordinates (array xred) for 11 atoms 0.169744879644 0.169744879644 -0.006342161824 0.341042994837 0.341042994837 0.013800707009 0.696806972849 0.155781441108 0.013188187240 0.841041990409 0.339348795308 -0.010806743116 0.155781441108 0.696806972849 0.013188187240 0.339348795308 0.841041990409 -0.010806743116 0.672434366178 0.672434366178 -0.010787912195 0.837675590274 0.837675590274 -0.014784784529 0.590901279039 0.224094919029 0.130906613088 0.381113437822 0.381113437822 0.101538037094 0.224094919029 0.590901279039 0.130906613088 rms dE/dt= 2.1891E-02; max dE/dt= 4.7473E-02; dE/dt below (all hartree) 1 -0.004733532342 -0.004733532342 0.028065258574 2 0.001611112936 0.001611112936 -0.027584524219 3 -0.004342217787 -0.004542655268 0.047473224834 4 -0.000778748680 0.000695669220 -0.039866807677 5 -0.004542655268 -0.004342217787 0.047473224834 6 0.000695669220 -0.000778748680 -0.039866807677 7 -0.011397465710 -0.011397465710 0.024395483730 8 0.010824527111 0.010824527111 -0.002727637368 9 0.007381561106 0.010444293479 -0.038245724923 10 -0.004702183754 -0.004702183754 0.045336333773 11 0.010444293479 0.007381561106 -0.038245724923 cartesian coordinates (angstrom) at end: 1 1.84018031090924 0.00000000000000 -0.10058255902209 2 3.69719902945211 0.00000000000000 0.21887023160058 3 4.62139540222245 -1.69318173211313 0.20915606669227 4 6.39822505283486 -1.57008810718823 -0.17138791274126 5 4.62139540222245 1.69318173211313 0.20915606669227 6 6.39822505283486 1.57008810718823 -0.17138791274126 7 7.28976616918663 0.00000000000000 -0.17108926659580 8 9.08112298519529 -0.00000000000000 -0.23447706062105 9 4.41762944572751 -1.14794920305229 2.07609368892239 10 4.13159705303090 -0.00000000000000 1.61032718687244 11 4.41762944572751 1.14794920305229 2.07609368892239 cartesian forces (hartree/bohr) at end: 1 0.00046620364445 -0.00000000000000 -0.00091762458028 2 -0.00015320145421 0.00000000000000 0.00093923577096 3 0.00043778499790 0.00001694588512 -0.00156520811499 4 0.00000814113350 -0.00012465391316 0.00134905740961 5 0.00043778499790 -0.00001694588512 -0.00156520811499 6 0.00000814113350 0.00012465391316 0.00134905740961 7 0.00111677970101 -0.00000000000000 -0.00079517559552 8 -0.00105267423260 0.00000000000000 0.00010983868560 9 -0.00086605155750 -0.00025893715435 0.00129496691474 10 0.00046314319355 0.00000000000000 -0.00149390669947 11 -0.00086605155750 0.00025893715435 0.00129496691474 frms,max,avg= 8.0441564E-04 1.5652081E-03 -4.086E-06 0.000E+00 -1.883E-05 h/b cartesian forces (eV/Angstrom) at end: 1 0.02397315326527 -0.00000000000000 -0.04718614915410 2 -0.00787793485951 0.00000000000000 0.04829744116676 3 0.02251180782649 0.00087139237538 -0.08048623059796 4 0.00041863388150 -0.00640996139961 0.06937131536677 5 0.02251180782649 -0.00087139237538 -0.08048623059796 6 0.00041863388150 0.00640996139961 0.06937131536677 7 0.05742711635690 -0.00000000000000 -0.04088956972193 8 -0.05413068090980 0.00000000000000 0.00564813183207 9 -0.04453415791740 -0.01331508271364 0.06658987052155 10 0.02381577856597 0.00000000000000 -0.07681976470353 11 -0.04453415791740 0.01331508271364 0.06658987052155 frms,max,avg= 4.1364712E-02 8.0486231E-02 -2.101E-04 0.000E+00 -9.681E-04 e/A length scales= 11.828091574926 11.828091574926 29.969826624822 bohr = 6.259156482566 6.259156482566 15.859349195250 angstroms prteigrs : about to open file AlNandco2relaxNo_EIG Fermi (or HOMO) energy (hartree) = -0.13661 Average Vxc (hartree)= -0.11763 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband= 26, wtk= 0.06250, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.95288 -0.87211 -0.71807 -0.62707 -0.59065 -0.58810 -0.42604 -0.40455 -0.36463 -0.36221 -0.32501 -0.31960 -0.28547 -0.23623 -0.21984 -0.21806 -0.21187 -0.19032 -0.18918 -0.17841 -0.17556 -0.16663 -0.13937 -0.13704 -0.01494 0.01986 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.64375933372928E+01 Hartree energy = 2.07192920011355E+02 XC energy = -2.33556823486578E+01 Ewald energy = 1.32006528112306E+02 PspCore energy = 1.49268318337829E-01 Loc. psp. energy= -4.59565220466176E+02 Spherical terms = 1.02933881863805E+01 >>>>>>>>> Etotal= -8.68412048491625E+01 "Double-counting" decomposition of free energy: Band energy = -1.78827168199998E+01 Ewald energy = 1.32006528112306E+02 PspCore energy = 1.49268318337829E-01 Dble-C XC-energy= -2.03249951535859E+02 Spherical terms = 2.13589606939314E+00 >>>> Etotal (DC)= -8.68409758558218E+01 >Total energy in eV = -2.36306936001545E+03 >Total DC energy in eV = -2.36306312878976E+03 -------------------------------------------------------------------------------- rms coord change= 4.8889E-03 atom, delta coord (reduced): 1 -0.003274388912 -0.003274388912 0.001493609022 2 -0.009592782779 -0.009592782779 -0.001479592381 3 0.001830367994 -0.002130742054 -0.001630637756 4 -0.001543250617 0.004545171697 0.008707112725 5 -0.002130742054 0.001830367994 -0.001630637756 6 0.004545171697 -0.001543250617 0.008707112725 7 0.005641676903 0.005641676903 -0.000220907322 8 0.003626242455 0.003626242455 0.007876065061 9 0.001798511599 -0.003689188161 -0.007225901913 10 0.002788381816 0.002788381816 -0.007370320517 11 -0.003689188161 0.001798511599 -0.007225901913 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.61605117E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.98268457E-05 sigma(3 1)= 1.70160044E-06 sigma(3 3)= -3.11901661E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 7.0181E-01 GPa] - sigma(1 1)= -2.53492935E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.76016627E+00 sigma(3 1)= 5.00628050E-02 - sigma(3 3)= -9.17646215E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1828091575E+01 1.1828091575E+01 2.9969826625E+01 Bohr amu 2.69815390E+01 1.40067400E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.40000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal -8.6840975856E+01 fcart 4.6620364445E-04 -5.9578666081E-21 -9.1762458028E-04 -1.5320145421E-04 9.3551190700E-21 9.3923577096E-04 4.3778499790E-04 1.6945885118E-05 -1.5652081150E-03 8.1411335039E-06 -1.2465391316E-04 1.3490574096E-03 4.3778499790E-04 -1.6945885118E-05 -1.5652081150E-03 8.1411335039E-06 1.2465391316E-04 1.3490574096E-03 1.1167797010E-03 -1.6167449050E-21 -7.9517559552E-04 -1.0526742326E-03 1.9822781159E-20 1.0983868560E-04 -8.6605155750E-04 -2.5893715435E-04 1.2949669147E-03 4.6314319355E-04 2.7652676479E-21 -1.4939066995E-03 -8.6605155750E-04 2.5893715435E-04 1.2949669147E-03 - fftalg 112 ionmov 2 istwfk 4 0 5 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 4 0 0 0 4 0 0 0 1 kptrlen 4.75443249E+01 P mkmem 7 natom 11 nband 26 ngfft 60 60 144 ngfftdg 80 80 200 nkpt 7 nstep 50 nsym 2 ntime 200 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.80000000E+01 Hartree pawovlp -1.0000000000E+00 rprim 8.6600000000E-01 -5.0000000000E-01 0.0000000000E+00 8.6600000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01 spgroup 8 strten -8.6160511732E-06 -5.9826845670E-05 -3.1190166147E-06 0.0000000000E+00 1.7016004416E-06 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 toldff 5.00000000E-04 tolmxf 5.00000000E-04 typat 1 2 1 2 1 2 1 2 4 3 4 useylm 1 wtk 0.06250 0.25000 0.12500 0.12500 0.25000 0.12500 0.06250 xangst 1.8401803109E+00 1.6665218876E-16 -1.0058255902E-01 3.6971990295E+00 6.2221195838E-17 2.1887023160E-01 4.6213954022E+00 -1.6931817321E+00 2.0915606669E-01 6.3982250528E+00 -1.5700881072E+00 -1.7138791274E-01 4.6213954022E+00 1.6931817321E+00 2.0915606669E-01 6.3982250528E+00 1.5700881072E+00 -1.7138791274E-01 7.2897661692E+00 1.1185663787E-16 -1.7108926660E-01 9.0811229852E+00 -1.6384020367E-16 -2.3447706062E-01 4.4176294457E+00 -1.1479492031E+00 2.0760936889E+00 4.1315970530E+00 -1.0012311269E-16 1.6103271869E+00 4.4176294457E+00 1.1479492031E+00 2.0760936889E+00 xcart 3.4774368227E+00 3.1492699621E-16 -1.9007349030E-01 6.9866936244E+00 1.1758101980E-16 4.1360479637E-01 8.7331716620E+00 -3.1996497669E+00 3.9524768508E-01 1.2090893086E+01 -2.9670365271E+00 -3.2387621757E-01 8.7331716620E+00 3.1996497669E+00 3.9524768508E-01 1.2090893086E+01 2.9670365271E+00 -3.2387621757E-01 1.3775661633E+01 2.1137841173E-16 -3.2331185814E-01 1.7160835421E+01 -3.0961311449E-16 -4.4309742902E-01 8.3481098090E+00 -2.1693096082E+00 3.9232484983E+00 7.8075869217E+00 -1.8920526256E-16 3.0430773675E+00 8.3481098090E+00 2.1693096082E+00 3.9232484983E+00 xred 1.6974487964E-01 1.6974487964E-01 -6.3421618242E-03 3.4104299484E-01 3.4104299484E-01 1.3800707009E-02 6.9680697285E-01 1.5578144111E-01 1.3188187240E-02 8.4104199041E-01 3.3934879531E-01 -1.0806743116E-02 1.5578144111E-01 6.9680697285E-01 1.3188187240E-02 3.3934879531E-01 8.4104199041E-01 -1.0806743116E-02 6.7243436618E-01 6.7243436618E-01 -1.0787912195E-02 8.3767559027E-01 8.3767559027E-01 -1.4784784529E-02 5.9090127904E-01 2.2409491903E-01 1.3090661309E-01 3.8111343782E-01 3.8111343782E-01 1.0153803709E-01 2.2409491903E-01 5.9090127904E-01 1.3090661309E-01 znucl 13.00000 7.00000 6.00000 8.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment : PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016 - - [3] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2009 - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005 - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002 - - Proc. 0 individual time (sec): cpu= 923595.3 wall= 30499.9 ================================================================================ Calculation completed. .Delivered 1456 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 923595.3 wall= 30499.9