.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 : Mon 19 Aug 2019. - ( at 18h12 ) - 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 = 9900 natom = 10 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 4 occopt = 1 xclevel = 2 - mband = 24 mffmem = 1 mkmem = 7 mpw = 24242 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 461.968 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 62.146 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 = 12 - -outvars: echo values of preprocessed input variables -------- acell 1.1930569325E+01 1.1930569325E+01 3.0229483086E+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 4.77212274E+01 P mkmem 7 natom 10 nband 24 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 1.000000 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 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 1.7262771508E+00 0.0000000000E+00 5.6187178953E-02 4.5751448292E+00 -1.8001782562E+00 -3.0052870106E-01 6.3373646316E+00 -1.5616693971E+00 1.0444991823E-01 4.5751448292E+00 1.8001782562E+00 -3.0052870106E-01 6.3373646316E+00 1.5616693971E+00 1.0444991823E-01 7.3393426823E+00 0.0000000000E+00 -3.1235707521E-02 9.1713040876E+00 0.0000000000E+00 2.6489481363E-01 4.5966965382E+00 1.4672810269E+00 1.6322835524E+00 4.5058914763E+00 0.0000000000E+00 1.6367702187E+00 4.5966965382E+00 -1.4672810269E+00 1.6322835524E+00 xcart 3.2621910445E+00 0.0000000000E+00 1.0617838040E-01 8.6457707454E+00 -3.4018438946E+00 -5.6791694008E-01 1.1975883558E+01 -2.9511274706E+00 1.9738174006E-01 8.6457707454E+00 3.4018438946E+00 -5.6791694008E-01 1.1975883558E+01 2.9511274706E+00 1.9738174006E-01 1.3869347665E+01 0.0000000000E+00 -5.9026932781E-02 1.7331253007E+01 0.0000000000E+00 5.0057865178E-01 8.6864975732E+00 2.7727593008E+00 3.0845688852E+00 8.5149008747E+00 0.0000000000E+00 3.0930474559E+00 8.6864975732E+00 -2.7727593008E+00 3.0845688852E+00 xred 1.5787026386E-01 1.5787026386E-01 3.5124113799E-03 7.0353963512E-01 1.3326611305E-01 -1.8786855814E-02 8.2691861768E-01 3.3220166157E-01 6.5294447642E-03 1.3326611305E-01 7.0353963512E-01 -1.8786855814E-02 3.3220166157E-01 8.2691861768E-01 6.5294447642E-03 6.7119231999E-01 6.7119231999E-01 -1.9526279233E-03 8.3872754473E-01 8.3872754473E-01 1.6559285859E-02 1.8796584370E-01 6.5278176744E-01 1.0203842641E-01 4.1206956597E-01 4.1206956597E-01 1.0231889997E-01 6.5278176744E-01 1.8796584370E-01 1.0203842641E-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)= 10.3318730 -5.9652847 0.0000000 G(1)= 0.0483939 -0.0838183 0.0000000 R(2)= 10.3318730 5.9652847 0.0000000 G(2)= 0.0483939 0.0838183 0.0000000 R(3)= 0.0000000 0.0000000 30.2294831 G(3)= 0.0000000 0.0000000 0.0330803 Unit cell volume ucvol= 3.7262411E+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)= 2.05718 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 200 ecut(hartree)= 52.920 => boxcut(ratio)= 2.02034 --- 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 3.52848192E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 24224.125 24224.119 ================================================================================ === [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 -76.698363260802 -7.670E+01 6.463E-02 1.862E+02 2.879E-01 2.879E-01 ETOT 2 -76.552870150657 1.455E-01 1.502E-02 1.436E+02 3.726E-01 3.044E-01 ETOT 3 -76.373771792412 1.791E-01 5.196E-03 8.505E+00 2.016E-01 1.125E-01 ETOT 4 -76.368893472277 4.878E-03 2.024E-03 3.410E+00 9.120E-02 1.940E-01 ETOT 5 -76.363006348266 5.887E-03 1.554E-03 6.996E-01 5.660E-02 1.667E-01 ETOT 6 -76.362322109281 6.842E-04 1.696E-03 2.351E-01 4.878E-02 1.634E-01 ETOT 7 -76.361909424654 4.127E-04 1.548E-03 8.344E-02 1.928E-02 1.652E-01 ETOT 8 -76.361352470748 5.570E-04 3.252E-04 2.162E-02 8.742E-03 1.657E-01 ETOT 9 -76.361105043150 2.474E-04 3.034E-04 1.119E-02 1.691E-03 1.650E-01 ETOT 10 -76.360883560189 2.215E-04 4.476E-05 4.953E-03 1.260E-03 1.642E-01 ETOT 11 -76.360817859462 6.570E-05 4.519E-05 3.203E-03 4.373E-04 1.641E-01 ETOT 12 -76.360769799856 4.806E-05 6.391E-06 1.566E-03 5.134E-04 1.641E-01 ETOT 13 -76.360774684065 -4.884E-06 6.905E-06 9.480E-04 3.522E-04 1.640E-01 ETOT 14 -76.360805486724 -3.080E-05 1.050E-06 4.125E-04 7.047E-04 1.639E-01 ETOT 15 -76.360835346200 -2.986E-05 1.050E-06 3.239E-04 3.422E-04 1.639E-01 ETOT 16 -76.360894589380 -5.924E-05 1.989E-07 1.416E-04 3.028E-04 1.639E-01 At SCF step 16, forces are converged : for the second time, max diff in force= 3.028E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.24357496E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.85198341E-04 sigma(3 1)= 5.68101921E-05 sigma(3 3)= -1.37411810E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.81436102 2 1.90363 0.89936589 3 1.20000 2.57723900 4 1.90363 0.89936589 5 1.20000 2.57723900 6 1.90363 0.82013123 7 1.20000 2.63264600 8 1.41465 4.45965372 9 1.50737 2.20181818 10 1.41465 4.45965372 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.475325738288332 Compensation charge over fine fft grid = 1.475312381202366 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04416 0.00000 -0.00000 0.00020 0.00000 0.00032 0.00385 0.04416 38.79221 0.00000 0.00010 0.00028 0.00000 -0.00749 -0.07304 0.00000 0.00000 0.07286 0.00000 0.00000 -0.00900 0.00000 0.00000 -0.00000 0.00010 0.00000 0.07291 0.00000 0.00000 -0.00892 -0.00003 0.00020 0.00028 0.00000 0.00000 0.07288 0.00000 -0.00003 -0.00886 0.00000 0.00000 -0.00900 0.00000 0.00000 19.57554 0.00000 0.00000 0.00032 -0.00749 0.00000 -0.00892 -0.00003 0.00000 19.43899 -0.00341 0.00385 -0.07304 0.00000 -0.00003 -0.00886 0.00000 -0.00341 19.48692 Atom # 10 0.65175 -1.87928 -0.00197 0.00065 0.00014 0.01432 -0.00457 -0.00105 -1.87928 5.48954 0.00550 -0.00171 -0.00040 -0.04005 0.01217 0.00294 -0.00197 0.00550 -0.36846 -0.00034 0.00010 1.28998 0.00188 -0.00055 0.00065 -0.00171 -0.00034 -0.36568 0.00008 0.00188 1.27448 -0.00045 0.00014 -0.00040 0.00010 0.00008 -0.36495 -0.00055 -0.00045 1.27056 0.01432 -0.04005 1.28998 0.00188 -0.00055 -1.99344 -0.00991 0.00277 -0.00457 0.01217 0.00188 1.27448 -0.00045 -0.00991 -1.91124 0.00242 -0.00105 0.00294 -0.00055 -0.00045 1.27056 0.00277 0.00242 -1.89120 Augmentation waves occupancies Rhoij: Atom # 1 1.26650 -0.00104 0.00000 -0.01325 -0.07941 0.00000 0.00002 0.00050 -0.00104 0.00000 0.00000 -0.00001 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00000 1.22530 0.00000 0.00000 -0.00164 0.00000 0.00000 -0.01325 -0.00001 0.00000 0.43542 -0.01846 0.00000 -0.00033 0.00003 -0.07941 0.00064 0.00000 -0.01846 0.71114 0.00000 0.00003 -0.00072 0.00000 0.00000 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00033 0.00003 0.00000 0.00000 -0.00000 0.00050 -0.00000 0.00000 0.00003 -0.00072 0.00000 -0.00000 0.00000 Atom # 10 2.00415 0.01457 -0.07908 -0.01633 0.00529 0.00563 -0.00347 -0.00051 0.01457 0.00213 0.03292 -0.00728 -0.00230 0.00130 -0.00041 -0.00009 -0.07908 0.03292 1.47234 -0.02917 -0.00206 0.04294 0.00189 -0.00082 -0.01633 -0.00728 -0.02917 1.73938 0.01744 0.00217 0.02395 0.00047 0.00529 -0.00230 -0.00206 0.01744 1.72298 -0.00078 0.00049 0.01661 0.00563 0.00130 0.04294 0.00217 -0.00078 0.00154 0.00004 -0.00009 -0.00347 -0.00041 0.00189 0.02395 0.00049 0.00004 0.00057 -0.00001 -0.00051 -0.00009 -0.00082 0.00047 0.01661 -0.00009 -0.00001 0.00036 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.26219104450000E+00 0.00000000000000E+00 1.06178380400000E-01 8.64577074540000E+00 -3.40184389460000E+00 -5.67916940080000E-01 1.19758835580000E+01 -2.95112747060000E+00 1.97381740060000E-01 8.64577074540000E+00 3.40184389460000E+00 -5.67916940080000E-01 1.19758835580000E+01 2.95112747060000E+00 1.97381740060000E-01 1.38693476650000E+01 0.00000000000000E+00 -5.90269327810000E-02 1.73312530070000E+01 0.00000000000000E+00 5.00578651780000E-01 8.68649757320000E+00 2.77275930080000E+00 3.08456888520000E+00 8.51490087470000E+00 0.00000000000000E+00 3.09304745590000E+00 8.68649757320000E+00 -2.77275930080000E+00 3.08456888520000E+00 Reduced coordinates (xred) 1.57870263857628E-01 1.57870263857628E-01 3.51241137990791E-03 7.03539635115832E-01 1.33266113051536E-01 -1.87868558143826E-02 8.26918617681938E-01 3.32201661565512E-01 6.52944476418825E-03 1.33266113051536E-01 7.03539635115832E-01 -1.87868558143826E-02 3.32201661565512E-01 8.26918617681938E-01 6.52944476418825E-03 6.71192319989438E-01 6.71192319989438E-01 -1.95262792331162E-03 8.38727544731445E-01 8.38727544731445E-01 1.65592858586401E-02 1.87965843699764E-01 6.52781767444459E-01 1.02038426407249E-01 4.12069565967578E-01 4.12069565967578E-01 1.02318899965989E-01 6.52781767444459E-01 1.87965843699764E-01 1.02038426407249E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.63900E-01 5.34283E-02 (free atoms) 2.30009024435373E-02 -0.00000000000000E+00 1.41166398610472E-03 1.81095313382591E-02 7.34751410182219E-02 1.02073935415126E-02 4.48132682201636E-02 -1.49993022387426E-04 -4.03076801046318E-02 1.81095313382591E-02 -7.34751410182219E-02 1.02073935415126E-02 4.48132682201636E-02 1.49993022387426E-04 -4.03076801046318E-02 -1.29014182587468E-02 -0.00000000000000E+00 1.19007335652955E-02 -8.02914852416736E-02 -0.00000000000000E+00 -2.65902182521698E-02 -1.25370997426571E-02 -1.63900373594817E-01 4.24814495551687E-02 -3.05793985746481E-02 -0.00000000000000E+00 -1.14845052833293E-02 -1.25370997426571E-02 1.63900373594817E-01 4.24814495551687E-02 Reduced forces (fred) -2.37642403747399E-01 -2.37642403747399E-01 -4.26738725910678E-02 2.51194753272628E-01 -6.25405510309420E-01 -3.08564230415300E-01 -4.63899748630226E-01 -4.62110246478366E-01 1.21848033395887E+00 -6.25405510309420E-01 2.51194753272628E-01 -3.08564230415300E-01 -4.62110246478366E-01 -4.63899748630226E-01 1.21848033395887E+00 1.33295815426608E-01 1.33295815426608E-01 -3.59753024023094E-01 8.29561431344679E-01 8.29561431344679E-01 8.03808552907016E-01 -8.48180662009276E-01 1.10724410755709E+00 -1.28419226079673E+00 3.15942463573685E-01 3.15942463573685E-01 3.47170658213480E-01 1.10724410755709E+00 -8.48180662009276E-01 -1.28419226079673E+00 Scale of Primitive Cell (acell) [bohr] 1.19305693250000E+01 1.19305693250000E+01 3.02294830860000E+01 Real space primitive translations (rprimd) [bohr] 1.03318730354500E+01 -5.96528466250000E+00 0.00000000000000E+00 1.03318730354500E+01 5.96528466250000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02294830860000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72624108705242E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.19303068495876E+01 1.19303068495876E+01 3.02294830860000E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.24357495627814E-06 0.00000000000000E+00 5.68101920821873E-05 0.00000000000000E+00 1.85198340865032E-04 0.00000000000000E+00 5.68101920821873E-05 0.00000000000000E+00 -1.37411810358122E-05 Total energy (etotal) [Ha]= -7.63608945893799E+01 --- Iteration: ( 2/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.485036630327 -7.649E+01 4.734E-01 1.645E+01 2.238E-01 3.218E-01 ETOT 2 -76.449013508372 3.602E-02 8.884E-04 5.970E+00 2.258E-01 1.608E-01 ETOT 3 -76.443250359651 5.763E-03 1.945E-03 1.507E+00 8.913E-02 1.910E-01 ETOT 4 -76.440915127167 2.335E-03 1.282E-04 3.258E-01 4.552E-02 1.538E-01 ETOT 5 -76.440791760628 1.234E-04 1.507E-05 3.832E-02 5.641E-03 1.560E-01 ETOT 6 -76.440779395320 1.237E-05 7.010E-06 1.329E-02 4.380E-03 1.554E-01 ETOT 7 -76.440738863480 4.053E-05 2.362E-06 6.656E-03 2.516E-03 1.549E-01 ETOT 8 -76.440736032264 2.831E-06 5.895E-07 1.658E-03 1.404E-03 1.539E-01 ETOT 9 -76.440736655953 -6.237E-07 4.079E-07 7.628E-04 1.243E-03 1.544E-01 ETOT 10 -76.440746410555 -9.755E-06 1.413E-07 2.275E-04 4.153E-04 1.542E-01 ETOT 11 -76.440762686458 -1.628E-05 7.423E-08 1.477E-04 4.130E-04 1.540E-01 At SCF step 11, forces are converged : for the second time, max diff in force= 4.130E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.73616374E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.67997011E-04 sigma(3 1)= 4.14723833E-05 sigma(3 3)= -3.58515181E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.81792243 2 1.90363 0.86395175 3 1.20000 2.57764877 4 1.90363 0.86395175 5 1.20000 2.57764877 6 1.90363 0.85948843 7 1.20000 2.61002358 8 1.41465 4.50218846 9 1.50737 2.34781889 10 1.41465 4.50218846 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.506161749330795 Compensation charge over fine fft grid = 1.506156725841134 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33759 0.04159 0.00000 0.00000 0.00020 0.00000 0.00006 0.00357 0.04159 38.81110 0.00000 0.00000 0.00021 0.00000 -0.00110 -0.06694 0.00000 0.00000 0.07289 0.00000 0.00000 -0.01273 0.00000 0.00000 0.00000 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01268 -0.00004 0.00020 0.00021 0.00000 0.00000 0.07291 0.00000 -0.00004 -0.01261 0.00000 0.00000 -0.01273 0.00000 0.00000 19.69511 0.00000 0.00000 0.00006 -0.00110 0.00000 -0.01268 -0.00004 0.00000 19.55934 -0.00042 0.00357 -0.06694 0.00000 -0.00004 -0.01261 0.00000 -0.00042 19.60875 Atom # 10 0.65238 -1.88144 -0.00247 0.00061 0.00020 0.01785 -0.00429 -0.00148 -1.88144 5.49683 0.00684 -0.00160 -0.00057 -0.04955 0.01142 0.00410 -0.00247 0.00684 -0.37074 -0.00025 0.00019 1.30183 0.00138 -0.00102 0.00061 -0.00160 -0.00025 -0.36790 0.00015 0.00138 1.28623 -0.00086 0.00020 -0.00057 0.00019 0.00015 -0.36712 -0.00102 -0.00086 1.28206 0.01785 -0.04955 1.30183 0.00138 -0.00102 -2.05377 -0.00730 0.00519 -0.00429 0.01142 0.00138 1.28623 -0.00086 -0.00730 -1.97217 0.00463 -0.00148 0.00410 -0.00102 -0.00086 1.28206 0.00519 0.00463 -1.95076 Augmentation waves occupancies Rhoij: Atom # 1 1.26688 -0.00107 0.00000 -0.00078 -0.06989 0.00000 0.00002 0.00049 -0.00107 0.00000 0.00000 0.00002 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00000 1.23189 0.00000 0.00000 -0.00168 0.00000 0.00000 -0.00078 0.00002 0.00000 0.43929 0.00021 0.00000 -0.00034 0.00002 -0.06989 0.00065 0.00000 0.00021 0.72739 0.00000 0.00002 -0.00073 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00034 0.00002 0.00000 0.00000 -0.00000 0.00049 -0.00000 0.00000 0.00002 -0.00073 0.00000 -0.00000 0.00000 Atom # 10 2.00620 0.01828 -0.06550 -0.01579 0.00542 0.00907 -0.00328 -0.00074 0.01828 0.00235 0.04014 -0.00673 -0.00299 0.00163 -0.00043 -0.00013 -0.06550 0.04014 1.60641 -0.02028 0.00002 0.05060 0.00172 -0.00140 -0.01579 -0.00673 -0.02028 1.73382 0.02725 0.00205 0.02525 -0.00000 0.00542 -0.00299 0.00002 0.02725 1.73266 -0.00136 0.00001 0.01832 0.00907 0.00163 0.05060 0.00205 -0.00136 0.00189 0.00001 -0.00013 -0.00328 -0.00043 0.00172 0.02525 0.00001 0.00001 0.00062 0.00001 -0.00074 -0.00013 -0.00140 -0.00000 0.01832 -0.00013 0.00001 0.00042 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.28465904418083E+00 0.00000000000000E+00 1.07572591819308E-01 8.66247487765966E+00 -3.32782884695448E+00 -5.57619078473626E-01 1.20187469058953E+01 -2.95079872632506E+00 1.57048580409012E-01 8.66247487765966E+00 3.32782884695448E+00 -5.57619078473626E-01 1.20187469058953E+01 2.95079872632506E+00 1.57048580409012E-01 1.38541985429220E+01 0.00000000000000E+00 -4.71185547059882E-02 1.72481631814474E+01 0.00000000000000E+00 4.73911546164839E-01 8.67255343923390E+00 2.60843573484617E+00 3.12654308471029E+00 8.48294520392350E+00 0.00000000000000E+00 3.08106307924344E+00 8.67255343923390E+00 -2.60843573484617E+00 3.12654308471029E+00 Reduced coordinates (xred) 1.58983368052996E-01 1.58983368052996E-01 3.55910963082039E-03 6.98257465439008E-01 1.40301065720962E-01 -1.84491922985205E-02 8.29099880265222E-01 3.34357779829476E-01 5.19605510648354E-03 1.40301065720962E-01 6.98257465439008E-01 -1.84491922985205E-02 3.34357779829476E-01 8.29099880265222E-01 5.19605510648354E-03 6.70567969582959E-01 6.70567969582959E-01 -1.55894823214922E-03 8.34841923752258E-01 8.34841923752258E-01 1.56796737866598E-02 2.01096974250467E-01 6.38437197694529E-01 1.03443724983951E-01 4.10589708517253E-01 4.10589708517253E-01 1.01938989226178E-01 6.38437197694529E-01 2.01096974250467E-01 1.03443724983951E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54021E-01 4.65191E-02 (free atoms) 2.35874408147933E-02 -0.00000000000000E+00 1.56669368500511E-03 5.30886682504538E-03 4.53780761749454E-02 1.25858558270413E-02 3.20037925921309E-02 -2.13217256500709E-03 -3.51676392733563E-02 5.30886682504538E-03 -4.53780761749454E-02 1.25858558270413E-02 3.20037925921309E-02 2.13217256500709E-03 -3.51676392733563E-02 -1.30275452274462E-02 -0.00000000000000E+00 8.98478198295861E-03 -3.87496233899543E-02 -0.00000000000000E+00 -3.39896349374794E-02 -8.46252750692015E-03 -1.54021233954046E-01 4.28842258433448E-02 -2.95105360179050E-02 -0.00000000000000E+00 -1.71667255245440E-02 -8.46252750692015E-03 1.54021233954046E-01 4.28842258433448E-02 Reduced forces (fred) -2.43662911882596E-01 -2.43662911882596E-01 -4.73526577612320E-02 2.15807591219143E-01 -3.25490872211304E-01 -3.80402199430675E-01 -3.43322437415877E-01 -3.17888531210657E-01 1.06292710739832E+00 -3.25490872211304E-01 2.15807591219143E-01 -3.80402199430675E-01 -3.17888531210657E-01 -3.43322437415877E-01 1.06292710739832E+00 1.34577109476451E-01 1.34577109476451E-01 -2.71561256913431E-01 4.00291245823862E-01 4.00291245823862E-01 1.02732242175242E+00 -8.31211889109141E-01 1.00605104274293E+00 -1.29615769129028E+00 3.04849652567193E-01 3.04849652567193E-01 5.18857059567508E-01 1.00605104274293E+00 -8.31211889109141E-01 -1.29615769129028E+00 Scale of Primitive Cell (acell) [bohr] 1.19286340245802E+01 1.19286340245802E+01 3.02245794531798E+01 Real space primitive translations (rprimd) [bohr] 1.03301970652865E+01 -5.96431701229011E+00 0.00000000000000E+00 1.03301970652865E+01 5.96431701229011E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02245794531798E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72442804041052E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19283715917449E+01 1.19283715917449E+01 3.02245794531798E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.73616373511298E-05 0.00000000000000E+00 4.14723832793197E-05 0.00000000000000E+00 1.67997011120746E-04 0.00000000000000E+00 4.14723832793197E-05 0.00000000000000E+00 -3.58515180973924E-05 Total energy (etotal) [Ha]= -7.64407626864583E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.98681E-02 Relative =-1.04538E-03 --- Iteration: ( 3/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -78.123943972044 -7.812E+01 5.716E-01 1.307E+03 1.381E+00 1.398E+00 ETOT 2 -74.915492581195 3.208E+00 6.205E-03 1.538E+02 3.270E+03 3.269E+03 ETOT 3 -74.666329948124 2.492E-01 1.744E-02 3.765E+01 3.269E+03 4.585E+01 ETOT 4 -74.594287561316 7.204E-02 3.813E-03 5.036E+00 2.938E+01 1.648E+01 ETOT 5 -74.595233363914 -9.458E-04 3.061E-04 1.984E+00 3.905E+00 2.038E+01 ETOT 6 -74.590258380972 4.975E-03 1.866E-04 3.631E-01 2.242E+02 2.243E+02 ETOT 7 -74.589635062958 6.233E-04 8.487E-05 8.291E-02 2.209E+02 3.719E+00 ETOT 8 -74.589264195797 3.709E-04 2.863E-02 4.491E-02 3.368E+00 3.718E+00 ETOT 9 -74.589069774727 1.944E-04 2.453E-03 9.934E-03 5.032E-03 3.723E+00 ETOT 10 -74.588959184297 1.106E-04 7.474E-04 7.704E-03 4.463E-03 3.724E+00 ETOT 11 -74.588956408464 2.776E-06 7.989E-04 3.157E-03 2.098E-03 3.723E+00 ETOT 12 -74.589029106650 -7.270E-05 9.967E-04 1.188E-03 1.757E-03 3.723E+00 ETOT 13 -74.589138231139 -1.091E-04 2.733E-04 6.665E-04 1.309E-03 3.723E+00 ETOT 14 -74.589276158583 -1.379E-04 1.604E-04 3.373E-04 1.202E-03 3.723E+00 ETOT 15 -74.589401870008 -1.257E-04 3.610E-05 1.670E-04 9.694E-04 3.724E+00 ETOT 16 -74.589511541913 -1.097E-04 1.681E-05 6.544E-05 7.141E-04 3.724E+00 ETOT 17 -74.589571163509 -5.962E-05 4.153E-06 2.656E-05 3.641E-04 3.724E+00 ETOT 18 -74.589598419349 -2.726E-05 1.658E-06 9.169E-06 2.052E-04 3.724E+00 At SCF step 18, forces are converged : for the second time, max diff in force= 2.052E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.75680058E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.67267095E-03 sigma(3 1)= -2.13078909E-04 sigma(3 3)= -3.40150099E-04 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.85942837 2 1.90363 0.73153989 3 1.20000 2.58609275 4 1.90363 0.73153989 5 1.20000 2.58609275 6 1.90363 1.08270857 7 1.20000 2.55416609 8 1.41465 5.68507250 9 1.50737 6.50435541 10 1.41465 5.68507250 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 2.197422916649852 Compensation charge over fine fft grid = 2.197458827930646 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33717 0.03603 0.00000 0.00002 0.00023 0.00000 -0.00088 0.00238 0.03603 38.83651 0.00000 -0.00031 -0.00026 0.00000 0.02231 -0.03815 0.00000 0.00000 0.07300 0.00000 0.00000 -0.02091 0.00000 0.00000 0.00002 -0.00031 0.00000 0.07305 0.00000 0.00000 -0.02097 -0.00004 0.00023 -0.00026 0.00000 0.00000 0.07302 0.00000 -0.00004 -0.02088 0.00000 0.00000 -0.02091 0.00000 0.00000 19.93998 0.00000 0.00000 -0.00088 0.02231 0.00000 -0.02097 -0.00004 0.00000 19.81081 0.01693 0.00238 -0.03815 0.00000 -0.00004 -0.02088 0.00000 0.01693 19.86544 Atom # 10 0.65603 -1.89190 -0.01482 0.00638 0.00412 0.10208 -0.04419 -0.02846 -1.89190 5.52764 0.03780 -0.01660 -0.01069 -0.26452 0.11641 0.07489 -0.01482 0.03780 -0.40445 0.00763 0.00540 1.47211 -0.03932 -0.02787 0.00638 -0.01660 0.00763 -0.38715 -0.00215 -0.03932 1.38331 0.01112 0.00412 -0.01069 0.00540 -0.00215 -0.38479 -0.02787 0.01112 1.37096 0.10208 -0.26452 1.47211 -0.03932 -0.02787 -2.87937 0.19463 0.13833 -0.04419 0.11641 -0.03932 1.38331 0.01112 0.19463 -2.44146 -0.05530 -0.02846 0.07489 -0.02787 0.01112 1.37096 0.13833 -0.05530 -2.37931 Augmentation waves occupancies Rhoij: Atom # 1 1.28167 -0.00122 0.00000 0.04738 -0.01672 0.00000 0.00004 0.00043 -0.00122 0.00000 0.00000 0.00020 0.00067 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.25297 0.00000 0.00000 -0.00182 0.00000 0.00000 0.04738 0.00020 0.00000 0.46374 0.11118 0.00000 -0.00038 -0.00007 -0.01672 0.00067 0.00000 0.11118 0.80163 0.00000 -0.00007 -0.00081 0.00000 0.00000 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00038 -0.00007 0.00000 0.00000 0.00000 0.00043 -0.00000 0.00000 -0.00007 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.15661 0.03872 0.17116 -0.03995 -0.02798 0.00758 -0.00464 -0.00212 0.03872 0.00673 -0.02307 -0.01823 -0.01062 0.00432 -0.00069 -0.00018 0.17116 -0.02307 2.19057 -0.10614 -0.05851 0.01564 0.00897 0.00449 -0.03995 -0.01823 -0.10614 2.05474 0.00501 -0.00613 0.04149 -0.00071 -0.02798 -0.01062 -0.05851 0.00501 2.08381 -0.00563 -0.00064 0.03867 0.00758 0.00432 0.01564 -0.00613 -0.00563 0.00406 0.00035 0.00030 -0.00464 -0.00069 0.00897 0.04149 -0.00064 0.00035 0.00195 -0.00007 -0.00212 -0.00018 0.00449 -0.00071 0.03867 0.00030 -0.00007 0.00185 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.47350614581951E+00 0.00000000000000E+00 1.20060841781047E-01 8.71523434575643E+00 -2.91556928956553E+00 -4.57513894358871E-01 1.22864895310870E+01 -2.96275113599701E+00 -1.37457743133304E-01 8.71523434575643E+00 2.91556928956553E+00 -4.57513894358871E-01 1.22864895310870E+01 2.96275113599701E+00 -1.37457743133304E-01 1.37349680419670E+01 0.00000000000000E+00 3.03193260885700E-02 1.68586709797131E+01 0.00000000000000E+00 2.05864272548106E-01 8.58973036062731E+00 1.33406778317053E+00 3.47345365136742E+00 8.23243283892585E+00 0.00000000000000E+00 2.94568246717723E+00 8.58973036062731E+00 -1.33406778317053E+00 3.47345365136742E+00 Reduced coordinates (xred) 1.68281339379704E-01 1.68281339379704E-01 3.97601127895474E-03 6.66874506365031E-01 1.77581353013259E-01 -1.51513214239060E-02 8.43850551823361E-01 3.46639303537595E-01 -4.55213814071354E-03 1.77581353013259E-01 6.66874506365031E-01 -1.51513214239060E-02 3.46639303537595E-01 8.43850551823361E-01 -4.55213814071354E-03 6.65419527534569E-01 6.65419527534569E-01 1.00407410701239E-03 8.16753911906071E-01 8.16753911906071E-01 6.81753232313494E-03 3.04205466773873E-01 5.28089781493688E-01 1.15029102660710E-01 3.98837591277977E-01 3.98837591277977E-01 9.75510960940531E-02 5.28089781493688E-01 3.04205466773873E-01 1.15029102660710E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.72351E+00 1.12461E+00 (free atoms) 1.33735111911608E-02 -0.00000000000000E+00 5.06189351866962E-03 -8.59368805074792E-03 -3.81942180195618E-02 2.87694543427527E-03 -4.60467758528071E-02 -1.88620267489983E-02 -8.57823438823165E-03 -8.59368805074792E-03 3.81942180195618E-02 2.87694543427527E-03 -4.60467758528071E-02 1.88620267489983E-02 -8.57823438823165E-03 -3.51168279062680E-02 -0.00000000000000E+00 -1.32759507130629E-02 1.41493139900684E-01 -0.00000000000000E+00 -2.23855421213739E-02 7.32886523242305E-01 3.72351062765567E+00 1.08864632514171E+00 -1.47624194186308E+00 -0.00000000000000E+00 -2.13529047305973E+00 7.32886523242305E-01 -3.72351062765567E+00 1.08864632514171E+00 Reduced forces (fred) -1.38021760121805E-01 -1.38021760121805E-01 -1.52850471042243E-01 -1.38897866884303E-01 3.16280744686194E-01 -8.68731163881496E-02 3.62833398353031E-01 5.87621117337547E-01 2.59030965806761E-01 3.16280744686194E-01 -1.38897866884303E-01 -8.68731163881496E-02 5.87621117337547E-01 3.62833398353031E-01 2.59030965806761E-01 3.62424372196372E-01 3.62424372196372E-01 4.00884631915093E-01 -1.46028458309145E+00 -1.46028458309145E+00 6.75960615364200E-01 1.46236417420494E+01 -2.97512004604076E+01 -3.28730944225888E+01 1.52356032958826E+01 1.52356032958826E+01 6.44778783701033E+01 -2.97512004604076E+01 1.46236417420494E+01 -3.28730944225888E+01 Scale of Primitive Cell (acell) [bohr] 1.19174742977424E+01 1.19174742977424E+01 3.01963031182876E+01 Real space primitive translations (rprimd) [bohr] 1.03205327418449E+01 -5.95873714887120E+00 0.00000000000000E+00 1.03205327418449E+01 5.95873714887120E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01963031182876E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71398475063950E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.19172121104238E+01 1.19172121104238E+01 3.01963031182876E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.75680058197045E-04 0.00000000000000E+00 -2.13078908953533E-04 0.00000000000000E+00 -2.67267094540397E-03 0.00000000000000E+00 -2.13078908953533E-04 0.00000000000000E+00 -3.40150099010593E-04 Total energy (etotal) [Ha]= -7.45895984193490E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.85116E+00 Relative = 2.45138E-02 --- Iteration: ( 4/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -80.699226203786 -8.070E+01 1.953E-01 1.380E+03 2.223E+00 2.658E+00 ETOT 2 -76.858578363313 3.841E+00 4.903E-03 2.196E+02 2.250E+00 4.159E-01 ETOT 3 -76.604836301957 2.537E-01 2.065E-02 4.920E+01 2.099E+02 2.103E+02 ETOT 4 -76.537731614790 6.710E-02 5.757E-03 6.566E+00 2.104E+02 9.226E+01 ETOT 5 -76.535500780690 2.231E-03 1.341E-03 7.700E-01 8.098E+01 4.336E+01 ETOT 6 -76.535310452008 1.903E-04 2.152E-04 1.680E-01 9.942E+01 8.833E+01 ETOT 7 -76.535291341788 1.911E-05 1.881E-04 7.673E-02 8.833E+01 1.018E-01 ETOT 8 -76.535274047559 1.729E-05 5.168E-05 3.012E-02 3.764E-03 1.016E-01 ETOT 9 -76.535285403232 -1.136E-05 3.744E-05 9.176E-03 3.766E-03 1.023E-01 ETOT 10 -76.535289963689 -4.560E-06 2.034E-05 5.257E-03 2.626E-03 1.028E-01 ETOT 11 -76.535295426354 -5.463E-06 1.465E-05 1.536E-03 1.570E-03 1.038E-01 ETOT 12 -76.535300482550 -5.056E-06 9.638E-06 1.059E-03 4.943E-04 1.034E-01 ETOT 13 -76.535312597802 -1.212E-05 6.603E-06 6.442E-04 5.134E-04 1.036E-01 ETOT 14 -76.535338986184 -2.639E-05 4.944E-06 3.258E-04 8.442E-04 1.037E-01 ETOT 15 -76.535360380572 -2.139E-05 3.146E-06 2.230E-04 3.169E-04 1.038E-01 ETOT 16 -76.535406014212 -4.563E-05 2.578E-06 9.224E-05 3.590E-04 1.039E-01 At SCF step 16, forces are converged : for the second time, max diff in force= 3.590E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.55359935E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.68883194E-05 sigma(3 1)= 2.99737864E-05 sigma(3 3)= -3.65013274E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.82369328 2 1.90363 0.79875916 3 1.20000 2.58710029 4 1.90363 0.79875916 5 1.20000 2.58710029 6 1.90363 0.91952620 7 1.20000 2.58725882 8 1.41465 4.58206250 9 1.50737 2.54418032 10 1.41465 4.58206250 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.547122324755775 Compensation charge over fine fft grid = 1.547166488876380 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04334 0.00000 0.00001 0.00021 0.00000 0.00017 0.00430 0.04334 38.79895 0.00000 0.00003 0.00036 0.00000 -0.00333 -0.08283 0.00000 0.00000 0.07286 0.00000 0.00000 -0.01013 0.00000 0.00000 0.00001 0.00003 0.00000 0.07293 -0.00000 0.00000 -0.01013 -0.00000 0.00021 0.00036 0.00000 -0.00000 0.07288 0.00000 -0.00000 -0.00994 0.00000 0.00000 -0.01013 0.00000 0.00000 19.61190 0.00000 0.00000 0.00017 -0.00333 0.00000 -0.01013 -0.00000 0.00000 19.47594 0.00360 0.00430 -0.08283 0.00000 -0.00000 -0.00994 0.00000 0.00360 19.51731 Atom # 10 0.65026 -1.87457 -0.00283 0.00091 0.00045 0.02034 -0.00645 -0.00325 -1.87457 5.47443 0.00777 -0.00244 -0.00124 -0.05595 0.01744 0.00892 -0.00283 0.00777 -0.36837 0.00046 0.00056 1.28834 -0.00246 -0.00300 0.00091 -0.00244 0.00046 -0.36568 0.00024 -0.00246 1.27391 -0.00138 0.00045 -0.00124 0.00056 0.00024 -0.36505 -0.00300 -0.00138 1.27053 0.02034 -0.05595 1.28834 -0.00246 -0.00300 -1.97922 0.01255 0.01536 -0.00645 0.01744 -0.00246 1.27391 -0.00138 0.01255 -1.90520 0.00754 -0.00325 0.00892 -0.00300 -0.00138 1.27053 0.01536 0.00754 -1.88784 Augmentation waves occupancies Rhoij: Atom # 1 1.24843 -0.00110 0.00000 -0.00350 -0.09588 0.00000 0.00004 0.00052 -0.00110 0.00000 0.00000 0.00007 0.00061 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.25094 0.00000 0.00000 -0.00171 0.00000 0.00000 -0.00350 0.00007 0.00000 0.46450 0.02224 0.00000 -0.00034 -0.00000 -0.09588 0.00061 0.00000 0.02224 0.69473 0.00000 -0.00001 -0.00072 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00034 -0.00001 0.00000 0.00000 0.00000 0.00052 -0.00000 0.00000 -0.00000 -0.00072 0.00000 0.00000 0.00000 Atom # 10 2.00925 0.02390 -0.03204 -0.00603 0.00570 0.01283 -0.00440 -0.00192 0.02390 0.00243 0.04374 -0.01196 -0.00651 0.00191 -0.00071 -0.00035 -0.03204 0.04374 1.77998 0.00522 0.00250 0.05660 -0.00303 -0.00446 -0.00603 -0.01196 0.00522 1.73436 0.05132 -0.00279 0.02726 -0.00024 0.00570 -0.00651 0.00250 0.05132 1.73489 -0.00442 -0.00024 0.02198 0.01283 0.00191 0.05660 -0.00279 -0.00442 0.00217 -0.00028 -0.00030 -0.00440 -0.00071 -0.00303 0.02726 -0.00024 -0.00028 0.00072 0.00006 -0.00192 -0.00035 -0.00446 -0.00024 0.02198 -0.00030 0.00006 0.00051 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.34969080192437E+00 0.00000000000000E+00 1.12134719462911E-01 8.67836407363208E+00 -3.19932668158026E+00 -5.23385356098276E-01 1.21051902705132E+01 -2.95706728666959E+00 5.89609192046903E-02 8.67836407363208E+00 3.19932668158026E+00 -5.23385356098276E-01 1.21051902705132E+01 2.95706728666959E+00 5.89609192046904E-02 1.38149002660824E+01 0.00000000000000E+00 -2.26613955927786E-02 1.71398222302869E+01 0.00000000000000E+00 3.80880512645213E-01 8.69254888000603E+00 2.41223721744406E+00 3.31054818488824E+00 8.31029168154010E+00 4.44089209850063E-16 2.90382584295002E+00 8.69254888000603E+00 -2.41223721744406E+00 3.31054818488824E+00 Reduced coordinates (xred) 1.62147950072395E-01 1.62147950072395E-01 3.71043799143110E-03 6.88325814061704E-01 1.51858565769980E-01 -1.73183552670148E-02 8.33896460129077E-01 3.38051581446809E-01 1.95096430146366E-03 1.51858565769980E-01 6.88325814061704E-01 -1.73183552670148E-02 3.38051581446809E-01 8.33896460129077E-01 1.95096430146366E-03 6.68735680712067E-01 6.68735680712067E-01 -7.49845396225437E-04 8.29684649595020E-01 8.29684649595020E-01 1.26029969226612E-02 2.18535298635656E-01 6.23022364529754E-01 1.09543090815289E-01 4.02274968152666E-01 4.02274968152666E-01 9.60850107779942E-02 6.23022364529754E-01 2.18535298635656E-01 1.09543090815289E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03902E-01 3.09274E-02 (free atoms) 1.95706400552562E-02 -0.00000000000000E+00 3.49039029532854E-03 -1.71642516813254E-03 1.61025353412449E-02 2.61792134757109E-02 1.02886385249414E-02 -8.76078682981272E-03 -2.66354351124165E-02 -1.71642516813254E-03 -1.61025353412449E-02 2.61792134757109E-02 1.02886385249414E-02 8.76078682981272E-03 -2.66354351124165E-02 -1.09835645758346E-02 -0.00000000000000E+00 8.24057050712134E-04 1.39599426739523E-02 -0.00000000000000E+00 -3.93833480449677E-02 -8.53818117409485E-03 -1.03902372178926E-01 1.54848800074929E-02 -2.26150825188019E-02 -0.00000000000000E+00 5.01158395735265E-03 -8.53818117409485E-03 1.03902372178926E-01 1.54848800074929E-02 Reduced forces (fred) -2.02147461474522E-01 -2.02147461474522E-01 -1.05484564756673E-01 1.13759757619768E-01 -7.83014394892091E-02 -7.91173108306348E-01 -1.58519221827643E-01 -5.40259125137625E-02 8.04960775790091E-01 -7.83014394892091E-02 1.13759757619768E-01 -7.91173108306348E-01 -5.40259125137625E-02 -1.58519221827643E-01 8.04960775790091E-01 1.13450540742541E-01 1.13450540742541E-01 -2.49041774627256E-02 -1.44193903004792E-01 -1.44193903004792E-01 1.19022085660279E+00 -5.31450101157645E-01 7.07833872468106E-01 -4.67975123035902E-01 2.33593868637159E-01 2.33593868637159E-01 -1.51457203279071E-01 7.07833872468106E-01 -5.31450101157645E-01 -4.67975123035902E-01 Scale of Primitive Cell (acell) [bohr] 1.19273886402866E+01 1.19273886402866E+01 3.02214239186521E+01 Real space primitive translations (rprimd) [bohr] 1.03291185624882E+01 -5.96369432014330E+00 0.00000000000000E+00 1.03291185624882E+01 5.96369432014330E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02214239186521E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72326163864109E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.19271262348500E+01 1.19271262348500E+01 3.02214239186521E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.55359935320968E-05 0.00000000000000E+00 2.99737864386097E-05 0.00000000000000E+00 9.68883193947826E-05 0.00000000000000E+00 2.99737864386097E-05 0.00000000000000E+00 -3.65013274127204E-05 Total energy (etotal) [Ha]= -7.65354060142123E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.94581E+00 Relative =-2.57510E-02 --- Iteration: ( 5/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.624073294974 -7.662E+01 1.423E-03 2.429E+01 2.372E-01 2.766E-01 ETOT 2 -76.569583270497 5.449E-02 3.432E-05 2.079E+00 1.824E-01 1.119E-01 ETOT 3 -76.566531588402 3.052E-03 2.597E-04 8.658E-01 7.052E-02 5.588E-02 ETOT 4 -76.565311079715 1.221E-03 4.465E-05 1.142E-01 1.832E-02 7.080E-02 ETOT 5 -76.565293082321 1.800E-05 5.089E-06 1.300E-02 5.549E-03 7.057E-02 ETOT 6 -76.565286793209 6.289E-06 1.943E-06 8.264E-03 1.769E-03 6.972E-02 ETOT 7 -76.565287344235 -5.510E-07 6.053E-07 2.211E-03 2.004E-03 6.971E-02 ETOT 8 -76.565299134183 -1.179E-05 5.399E-07 5.273E-04 8.962E-04 6.938E-02 ETOT 9 -76.565315919029 -1.678E-05 2.406E-07 1.981E-04 8.138E-04 6.920E-02 ETOT 10 -76.565330460007 -1.454E-05 1.433E-07 8.490E-05 4.873E-04 6.914E-02 ETOT 11 -76.565342578711 -1.212E-05 2.055E-07 2.845E-05 3.329E-04 6.917E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 3.329E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.54437674E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.51984870E-05 sigma(3 1)= 2.93408448E-05 sigma(3 3)= -1.60081981E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.82272529 2 1.90363 0.78518528 3 1.20000 2.58664687 4 1.90363 0.78518528 5 1.20000 2.58664687 6 1.90363 0.93824072 7 1.20000 2.57010712 8 1.41465 4.60205087 9 1.50737 2.63744858 10 1.41465 4.60205087 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.565572364019762 Compensation charge over fine fft grid = 1.565557356816138 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33799 0.04563 0.00000 0.00002 0.00022 0.00000 0.00047 0.00482 0.04563 38.78128 0.00000 0.00006 0.00045 0.00000 -0.00923 -0.09406 0.00000 0.00000 0.07284 0.00000 0.00000 -0.00678 0.00000 0.00000 0.00002 0.00006 0.00000 0.07291 -0.00000 0.00000 -0.00678 0.00002 0.00022 0.00045 0.00000 -0.00000 0.07286 0.00000 0.00002 -0.00653 0.00000 0.00000 -0.00678 0.00000 0.00000 19.50208 0.00000 0.00000 0.00047 -0.00923 0.00000 -0.00678 0.00002 0.00000 19.36591 0.00467 0.00482 -0.09406 0.00000 0.00002 -0.00653 0.00000 0.00467 19.40337 Atom # 10 0.64900 -1.87049 -0.00287 0.00118 0.00064 0.02052 -0.00836 -0.00458 -1.87049 5.46105 0.00782 -0.00317 -0.00175 -0.05622 0.02274 0.01255 -0.00287 0.00782 -0.36653 0.00083 0.00080 1.27809 -0.00442 -0.00428 0.00118 -0.00317 0.00083 -0.36417 0.00018 -0.00442 1.26557 -0.00109 0.00064 -0.00175 0.00080 0.00018 -0.36355 -0.00428 -0.00109 1.26229 0.02052 -0.05622 1.27809 -0.00442 -0.00428 -1.92373 0.02265 0.02192 -0.00836 0.02274 -0.00442 1.26557 -0.00109 0.02265 -1.86019 0.00608 -0.00458 0.01255 -0.00428 -0.00109 1.26229 0.02192 0.00608 -1.84338 Augmentation waves occupancies Rhoij: Atom # 1 1.23807 -0.00110 0.00000 -0.01117 -0.11329 0.00000 0.00007 0.00053 -0.00110 0.00000 0.00000 0.00008 0.00058 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.25813 0.00000 0.00000 -0.00172 0.00000 0.00000 -0.01117 0.00008 0.00000 0.47503 0.02692 0.00000 -0.00034 -0.00002 -0.11329 0.00058 0.00000 0.02692 0.67658 0.00000 -0.00002 -0.00072 0.00000 0.00000 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00000 0.00000 -0.00034 -0.00002 0.00000 0.00000 0.00000 0.00053 -0.00000 0.00000 -0.00002 -0.00072 0.00000 0.00000 0.00000 Atom # 10 2.01161 0.02620 -0.01398 -0.00076 0.00617 0.01392 -0.00551 -0.00281 0.02620 0.00245 0.04303 -0.01622 -0.00924 0.00194 -0.00087 -0.00047 -0.01398 0.04303 1.84974 0.00749 0.00243 0.05712 -0.00601 -0.00657 -0.00076 -0.01622 0.00749 1.73187 0.05739 -0.00593 0.02881 0.00035 0.00617 -0.00924 0.00243 0.05739 1.73494 -0.00659 0.00035 0.02391 0.01392 0.00194 0.05712 -0.00593 -0.00659 0.00218 -0.00043 -0.00039 -0.00551 -0.00087 -0.00601 0.02881 0.00035 -0.00043 0.00081 0.00011 -0.00281 -0.00047 -0.00657 0.00035 0.02391 -0.00039 0.00011 0.00058 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.38991943658165E+00 0.00000000000000E+00 1.17050325552331E-01 8.68410481405122E+00 -3.13784321289092E+00 -4.87330119987301E-01 1.21449003559507E+01 -2.96759857523257E+00 3.16176921107657E-04 8.68410481405122E+00 3.13784321289092E+00 -4.87330119987301E-01 1.21449003559507E+01 2.96759857523257E+00 3.16176921107805E-04 1.37912154647979E+01 0.00000000000000E+00 -1.36356448853153E-02 1.71135994285876E+01 0.00000000000000E+00 3.13503549024020E-01 8.70241452113336E+00 2.30820316550594E+00 3.40335615145286E+00 8.20780779086768E+00 0.00000000000000E+00 2.81668795937644E+00 8.70241452113336E+00 -2.30820316550594E+00 3.40335615145286E+00 Reduced coordinates (xred) 1.64097763035381E-01 1.64097763035381E-01 3.87314936083465E-03 6.83459186373929E-01 1.57293640122492E-01 -1.61255625205452E-02 8.36714253598558E-01 3.39095979053330E-01 1.04621703025618E-05 1.57293640122492E-01 6.83459186373929E-01 -1.61255625205452E-02 3.39095979053330E-01 8.36714253598558E-01 1.04621703025667E-05 6.67599230498047E-01 6.67599230498047E-01 -4.51198140824608E-04 8.28427765394524E-01 8.28427765394524E-01 1.03737094689148E-02 2.27738576027630E-01 6.14786907329947E-01 1.12615720122871E-01 3.97320031671294E-01 3.97320031671294E-01 9.32030997611540E-02 6.14786907329947E-01 2.27738576027630E-01 1.12615720122871E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.91657E-02 2.35351E-02 (free atoms) 1.60593667583236E-02 -0.00000000000000E+00 3.86929108956393E-03 -1.39941739483981E-03 4.82937953932271E-03 3.20028391652812E-02 2.11178552244500E-03 -1.01853719484240E-02 -2.39006384039077E-02 -1.39941739483981E-03 -4.82937953932271E-03 3.20028391652812E-02 2.11178552244500E-03 1.01853719484240E-02 -2.39006384039077E-02 -6.05975154565442E-03 -0.00000000000000E+00 -1.29690623879638E-04 2.68479209479000E-02 -0.00000000000000E+00 -3.92627745298551E-02 -1.17011471218287E-02 -6.91657233628700E-02 -1.72580570882725E-03 -1.48699781721221E-02 -0.00000000000000E+00 2.27703839590782E-02 -1.17011471218287E-02 6.91657233628700E-02 -1.72580570882725E-03 Reduced forces (fred) -1.65876604611291E-01 -1.65876604611291E-01 -1.16933724857075E-01 4.32550399480588E-02 -1.43459790388306E-02 -9.67156800296447E-01 -8.25540843279343E-02 3.89289753928141E-02 7.22300444794383E-01 -1.43459790388306E-02 4.32550399480588E-02 -9.67156800296447E-01 3.89289753928141E-02 -8.25540843279343E-02 7.22300444794383E-01 6.25909493386591E-02 6.25909493386591E-02 3.91937628321292E-03 -2.77311181364096E-01 -2.77311181364096E-01 1.18655907961602E+00 -2.91616302881710E-01 5.33337733600033E-01 5.21555202856341E-02 1.53591453944297E-01 1.53591453944297E-01 -6.88143060609294E-01 5.33337733600033E-01 -2.91616302881710E-01 5.21555202856341E-02 Scale of Primitive Cell (acell) [bohr] 1.19272089753723E+01 1.19272089753723E+01 3.02209686866059E+01 Real space primitive translations (rprimd) [bohr] 1.03289629726724E+01 -5.96360448768617E+00 0.00000000000000E+00 1.03289629726724E+01 5.96360448768617E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02209686866059E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72309338821505E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19269465738884E+01 1.19269465738884E+01 3.02209686866059E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.54437673633707E-05 0.00000000000000E+00 2.93408447658726E-05 0.00000000000000E+00 6.51984869826656E-05 0.00000000000000E+00 2.93408447658726E-05 0.00000000000000E+00 -1.60081980867690E-05 Total energy (etotal) [Ha]= -7.65653425787111E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.99366E-02 Relative =-3.91070E-04 --- Iteration: ( 6/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.779451847236 -7.678E+01 8.512E-03 6.719E+01 5.440E-01 5.833E-01 ETOT 2 -76.601776699587 1.777E-01 5.761E-05 2.454E+00 4.126E-01 1.707E-01 ETOT 3 -76.591490723164 1.029E-02 2.377E-04 4.791E-01 1.081E-01 6.261E-02 ETOT 4 -76.590512926080 9.778E-04 6.955E-05 7.649E-02 1.388E-02 5.194E-02 ETOT 5 -76.590415414436 9.751E-05 6.230E-06 5.316E-02 8.281E-03 4.702E-02 ETOT 6 -76.590288516606 1.269E-04 6.937E-06 1.583E-02 3.465E-03 4.751E-02 ETOT 7 -76.590291020766 -2.504E-06 7.641E-07 3.735E-03 3.756E-03 4.745E-02 ETOT 8 -76.590316389373 -2.537E-05 5.673E-07 1.546E-03 2.477E-03 4.738E-02 ETOT 9 -76.590360301362 -4.391E-05 3.614E-07 6.758E-04 1.638E-03 4.720E-02 ETOT 10 -76.590408386601 -4.809E-05 7.433E-08 3.340E-04 1.008E-03 4.715E-02 ETOT 11 -76.590460092460 -5.171E-05 6.877E-08 1.451E-04 6.185E-04 4.707E-02 ETOT 12 -76.590492820684 -3.273E-05 5.476E-08 9.035E-05 2.804E-04 4.699E-02 ETOT 13 -76.590525403267 -3.258E-05 2.607E-08 4.255E-05 2.326E-04 4.693E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.326E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.41650272E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.74010159E-06 sigma(3 1)= 3.31945778E-05 sigma(3 3)= 6.95717877E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.82327652 2 1.90363 0.77015675 3 1.20000 2.58943041 4 1.90363 0.77015675 5 1.20000 2.58943041 6 1.90363 0.93904670 7 1.20000 2.55570184 8 1.41465 4.62982034 9 1.50737 2.73955772 10 1.41465 4.62982034 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.587021929333575 Compensation charge over fine fft grid = 1.587014329659241 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33829 0.04859 0.00000 0.00004 0.00024 0.00000 0.00099 0.00565 0.04859 38.75881 0.00000 0.00011 0.00058 0.00000 -0.01938 -0.11132 0.00000 0.00000 0.07281 0.00000 0.00000 -0.00246 0.00000 0.00000 0.00004 0.00011 0.00000 0.07288 -0.00001 0.00000 -0.00245 0.00007 0.00024 0.00058 0.00000 -0.00001 0.07282 0.00000 0.00007 -0.00213 0.00000 0.00000 -0.00246 0.00000 0.00000 19.35919 0.00000 0.00000 0.00099 -0.01938 0.00000 -0.00245 0.00007 0.00000 19.22520 0.00722 0.00565 -0.11132 0.00000 0.00007 -0.00213 0.00000 0.00722 19.25737 Atom # 10 0.64751 -1.86563 -0.00272 0.00160 0.00096 0.01940 -0.01141 -0.00684 -1.86563 5.44507 0.00737 -0.00435 -0.00261 -0.05280 0.03115 0.01872 -0.00272 0.00737 -0.36394 0.00122 0.00113 1.26384 -0.00654 -0.00603 0.00160 -0.00435 0.00122 -0.36244 0.00001 -0.00654 1.25612 -0.00017 0.00096 -0.00261 0.00113 0.00001 -0.36172 -0.00603 -0.00017 1.25220 0.01940 -0.05280 1.26384 -0.00654 -0.00603 -1.84720 0.03344 0.03090 -0.01141 0.03115 -0.00654 1.25612 -0.00017 0.03344 -1.80907 0.00144 -0.00684 0.01872 -0.00603 -0.00017 1.25220 0.03090 0.00144 -1.78891 Augmentation waves occupancies Rhoij: Atom # 1 1.22365 -0.00111 0.00000 -0.02382 -0.13864 0.00000 0.00011 0.00055 -0.00111 0.00000 0.00000 0.00012 0.00054 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.25843 0.00000 0.00000 -0.00171 0.00000 0.00000 -0.02382 0.00012 0.00000 0.49320 0.03857 0.00000 -0.00035 -0.00005 -0.13864 0.00054 0.00000 0.03857 0.65637 0.00000 -0.00005 -0.00074 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00000 0.00000 -0.00035 -0.00005 0.00000 0.00000 0.00000 0.00055 -0.00000 0.00000 -0.00005 -0.00074 0.00000 0.00000 0.00000 Atom # 10 2.01531 0.02853 0.01043 0.00562 0.00674 0.01425 -0.00737 -0.00435 0.02853 0.00248 0.03903 -0.02284 -0.01383 0.00187 -0.00110 -0.00065 0.01043 0.03903 1.92193 -0.00147 -0.00250 0.05452 -0.00982 -0.00981 0.00562 -0.02284 -0.00147 1.72173 0.06551 -0.01005 0.03196 0.00215 0.00674 -0.01383 -0.00250 0.06551 1.73726 -0.00999 0.00213 0.02674 0.01425 0.00187 0.05452 -0.01005 -0.00999 0.00205 -0.00060 -0.00052 -0.00737 -0.00110 -0.00982 0.03196 0.00213 -0.00060 0.00097 0.00020 -0.00435 -0.00065 -0.00981 0.00215 0.02674 -0.00052 0.00020 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.46734307466334E+00 0.00000000000000E+00 1.29817300452791E-01 8.69370263021920E+00 -3.04563455079952E+00 -3.86075048377740E-01 1.22005780953582E+01 -2.99768432862867E+00 -1.17212250472522E-01 8.69370263021920E+00 3.04563455079952E+00 -3.86075048377740E-01 1.22005780953582E+01 2.99768432862867E+00 -1.17212250472522E-01 1.37524848835693E+01 0.00000000000000E+00 -5.07399209530069E-04 1.71143757804083E+01 0.00000000000000E+00 1.62855462224457E-01 8.70639344871255E+00 2.14307485059587E+00 3.53547715088556E+00 8.02447321376854E+00 4.44089209850063E-16 2.70926741392379E+00 8.70639344871255E+00 -2.14307485059587E+00 3.53547715088556E+00 Reduced coordinates (xred) 1.67854505287598E-01 1.67854505287598E-01 4.29583009960415E-03 6.76228504762459E-01 1.65497925354137E-01 -1.27757456651962E-02 8.41976327631151E-01 3.39286648844227E-01 -3.87871194259898E-03 1.65497925354137E-01 6.76228504762459E-01 -1.27757456651962E-02 3.39286648844227E-01 8.41976327631151E-01 -3.87871194259897E-03 6.65759486990148E-01 6.65759486990148E-01 -1.67905262951241E-05 8.28509039361623E-01 8.28509039361623E-01 5.38910756939660E-03 2.41788610901018E-01 6.01166547388145E-01 1.16993722009803E-01 3.88465736584628E-01 3.88465736584628E-01 8.96533240486151E-02 6.01166547388145E-01 2.41788610901018E-01 1.16993722009803E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.69315E-02 1.77405E-02 (free atoms) 9.01723786505358E-03 -0.00000000000000E+00 3.37387641909678E-03 2.94193679904465E-03 -1.32790205819455E-02 3.31374353250002E-02 -6.55728936608772E-03 -7.00507158129128E-03 -1.65842234609313E-02 2.94193679904465E-03 1.32790205819455E-02 3.31374353250002E-02 -6.55728936608772E-03 7.00507158129128E-03 -1.65842234609313E-02 8.05358696069428E-03 -0.00000000000000E+00 -2.55194907968657E-03 2.74584417580383E-02 -0.00000000000000E+00 -3.27316841501687E-02 -1.62246271931412E-02 -1.09829793531112E-02 -2.40640758388169E-02 -4.84930706341758E-03 -0.00000000000000E+00 4.69314847602545E-02 -1.62246271931412E-02 1.09829793531112E-02 -2.40640758388169E-02 Reduced forces (fred) -9.31338042145944E-02 -9.31338042145944E-02 -1.01956436505446E-01 -1.09572204241216E-01 4.88010967348253E-02 -1.00139258259234E+00 2.59531539941384E-02 1.09499700447342E-01 5.01164866832683E-01 4.88010967348253E-02 -1.09572204241216E-01 -1.00139258259234E+00 1.09499700447342E-01 2.59531539941384E-02 5.01164866832683E-01 -8.31808146183415E-02 -8.31808146183415E-02 7.71183060634597E-02 -2.83602271227852E-01 -2.83602271227852E-01 9.89131035708296E-01 1.02080044937417E-01 2.33069426569137E-01 7.27201330325963E-01 5.00856716191438E-02 5.00856716191438E-02 -1.41824013439893E+00 2.33069426569137E-01 1.02080044937417E-01 7.27201330325963E-01 Scale of Primitive Cell (acell) [bohr] 1.19265799761897E+01 1.19265799761897E+01 3.02193749386768E+01 Real space primitive translations (rprimd) [bohr] 1.03284182593802E+01 -5.96328998809483E+00 0.00000000000000E+00 1.03284182593802E+01 5.96328998809483E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02193749386768E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72250439060320E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19263175885439E+01 1.19263175885439E+01 3.02193749386768E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.41650271834083E-05 0.00000000000000E+00 3.31945778403781E-05 0.00000000000000E+00 5.74010158957070E-06 0.00000000000000E+00 3.31945778403781E-05 0.00000000000000E+00 6.95717877119547E-06 Total energy (etotal) [Ha]= -7.65905254032670E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.51828E-02 Relative =-3.28852E-04 --- Iteration: ( 7/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.634237406971 -7.663E+01 2.789E-02 8.535E+00 2.806E-01 3.133E-01 ETOT 2 -76.603215149271 3.102E-02 2.168E-05 1.092E+00 2.220E-01 9.133E-02 ETOT 3 -76.600748482368 2.467E-03 9.780E-05 2.470E-01 3.057E-02 6.260E-02 ETOT 4 -76.599844269534 9.042E-04 2.891E-05 4.763E-02 2.070E-02 4.485E-02 ETOT 5 -76.599778095494 6.617E-05 3.352E-06 1.118E-02 4.110E-03 4.404E-02 ETOT 6 -76.599620517136 1.576E-04 1.548E-06 4.619E-03 4.368E-03 4.331E-02 ETOT 7 -76.599591520536 2.900E-05 5.811E-07 2.762E-03 1.708E-03 4.292E-02 ETOT 8 -76.599587104816 4.416E-06 1.765E-07 8.665E-04 2.111E-03 4.263E-02 ETOT 9 -76.599606088035 -1.898E-05 1.644E-07 4.891E-04 1.079E-03 4.233E-02 ETOT 10 -76.599641446677 -3.536E-05 8.239E-08 1.917E-04 5.100E-04 4.210E-02 ETOT 11 -76.599684487548 -4.304E-05 3.884E-08 8.961E-05 5.682E-04 4.188E-02 ETOT 12 -76.599715677177 -3.119E-05 2.698E-08 5.105E-05 2.542E-04 4.176E-02 ETOT 13 -76.599740863809 -2.519E-05 1.545E-08 2.865E-05 1.399E-04 4.169E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 1.399E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.13954794E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.73002612E-06 sigma(3 1)= 3.32642122E-05 sigma(3 3)= 1.52711628E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.81721701 2 1.90363 0.77933535 3 1.20000 2.58667616 4 1.90363 0.77933535 5 1.20000 2.58667616 6 1.90363 0.92424026 7 1.20000 2.56361056 8 1.41465 4.65104944 9 1.50737 2.75362739 10 1.41465 4.65104944 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.596201483393314 Compensation charge over fine fft grid = 1.596214996867144 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33829 0.04871 0.00000 0.00005 0.00024 0.00000 0.00106 0.00574 0.04871 38.75876 0.00000 0.00010 0.00059 0.00000 -0.02055 -0.11327 0.00000 0.00000 0.07281 0.00000 0.00000 -0.00228 0.00000 0.00000 0.00005 0.00010 0.00000 0.07287 -0.00001 0.00000 -0.00226 0.00008 0.00024 0.00059 0.00000 -0.00001 0.07281 0.00000 0.00008 -0.00192 0.00000 0.00000 -0.00228 0.00000 0.00000 19.35129 0.00000 0.00000 0.00106 -0.02055 0.00000 -0.00226 0.00008 0.00000 19.22040 0.00912 0.00574 -0.11327 0.00000 0.00008 -0.00192 0.00000 0.00912 19.25253 Atom # 10 0.64760 -1.86590 -0.00272 0.00167 0.00105 0.01936 -0.01189 -0.00748 -1.86590 5.44600 0.00734 -0.00453 -0.00285 -0.05258 0.03247 0.02046 -0.00272 0.00734 -0.36434 0.00123 0.00122 1.26585 -0.00655 -0.00655 0.00167 -0.00453 0.00123 -0.36291 -0.00002 -0.00655 1.25856 -0.00001 0.00105 -0.00285 0.00122 -0.00002 -0.36215 -0.00655 -0.00001 1.25445 0.01936 -0.05258 1.26585 -0.00655 -0.00655 -1.85727 0.03344 0.03352 -0.01189 0.03247 -0.00655 1.25856 -0.00001 0.03344 -1.82149 0.00068 -0.00748 0.02046 -0.00655 -0.00001 1.25445 0.03352 0.00068 -1.80028 Augmentation waves occupancies Rhoij: Atom # 1 1.21955 -0.00112 0.00000 -0.02424 -0.14160 0.00000 0.00012 0.00055 -0.00112 0.00000 0.00000 0.00014 0.00053 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.24661 0.00000 0.00000 -0.00170 0.00000 0.00000 -0.02424 0.00014 0.00000 0.50036 0.04861 0.00000 -0.00036 -0.00007 -0.14160 0.00053 0.00000 0.04861 0.66200 0.00000 -0.00007 -0.00076 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00000 0.00000 -0.00036 -0.00007 0.00000 0.00000 0.00000 0.00055 -0.00000 0.00000 -0.00007 -0.00076 0.00000 0.00000 0.00000 Atom # 10 2.01727 0.02954 0.01718 0.00473 0.00570 0.01450 -0.00774 -0.00483 0.02954 0.00253 0.03842 -0.02369 -0.01499 0.00188 -0.00113 -0.00071 0.01718 0.03842 1.93830 -0.00595 -0.00596 0.05464 -0.00985 -0.01069 0.00473 -0.02369 -0.00595 1.72596 0.06811 -0.01012 0.03290 0.00245 0.00570 -0.01499 -0.00596 0.06811 1.74878 -0.01091 0.00242 0.02765 0.01450 0.00188 0.05464 -0.01012 -0.01091 0.00206 -0.00060 -0.00056 -0.00774 -0.00113 -0.00985 0.03290 0.00242 -0.00060 0.00101 0.00022 -0.00483 -0.00071 -0.01069 0.00245 0.02765 -0.00056 0.00022 0.00075 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.49675931234530E+00 0.00000000000000E+00 1.36847611963369E-01 8.70014938678975E+00 -3.03584933932098E+00 -3.23939201359006E-01 1.22074876552775E+01 -3.01301749556397E+00 -1.65163500056939E-01 8.70014938678975E+00 3.03584933932098E+00 -3.23939201359006E-01 1.22074876552775E+01 3.01301749556397E+00 -1.65163500056939E-01 1.37514013971996E+01 0.00000000000000E+00 -4.48855745356894E-04 1.71435098530846E+01 0.00000000000000E+00 8.91226971567941E-02 8.69347649276141E+00 2.11072091249425E+00 3.54796531439351E+00 7.96391280645293E+00 4.44089209850063E-16 2.72236809121424E+00 8.69347649276141E+00 -2.11072091249424E+00 3.54796531439351E+00 Reduced coordinates (xred) 1.69282240752539E-01 1.69282240752539E-01 4.52857137960076E-03 6.75734875639249E-01 1.66634101761023E-01 -1.07198202070037E-02 8.43614847998466E-01 3.38342890384342E-01 -5.46560285986396E-03 1.66634101761023E-01 6.75734875639249E-01 -1.07198202070037E-02 3.38342890384342E-01 8.43614847998466E-01 -5.46560285986396E-03 6.65721553607367E-01 6.65721553607367E-01 -1.48535677958100E-05 8.29937523022408E-01 8.29937523022408E-01 2.94925494005054E-03 2.43881377214748E-01 5.97841514851922E-01 1.17409532750046E-01 3.85542407873071E-01 3.85542407873071E-01 9.00888078771242E-02 5.97841514851922E-01 2.43881377214748E-01 1.17409532750046E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.16923E-02 1.56058E-02 (free atoms) 7.73960843003974E-03 -8.67361737988404E-20 3.17542705523374E-03 5.20189703029872E-03 -1.51920734516244E-02 2.96004720127363E-02 -5.12255898271680E-03 -2.44369023938097E-03 -1.30474178800270E-02 5.20189703029872E-03 1.51920734516244E-02 2.96004720127363E-02 -5.12255898271680E-03 2.44369023938097E-03 -1.30474178800270E-02 1.20505381220021E-02 -8.67361737988404E-20 -4.51612979822014E-03 1.74580738100529E-02 -8.67361737988404E-20 -2.77920571501401E-02 -1.36978913880407E-02 5.65879153920546E-03 -2.28328357838817E-02 -1.00111136811772E-02 -8.67361737988404E-20 4.16923231954713E-02 -1.36978913880407E-02 -5.65879153920546E-03 -2.28328357838817E-02 Reduced forces (fred) -7.99361697108259E-02 -7.99361697108259E-02 -9.59573280505340E-02 -1.44318960348527E-01 3.68665672227252E-02 -8.94488254326380E-01 3.83346621572360E-02 6.74788936311576E-02 3.94276214174915E-01 3.68665672227252E-02 -1.44318960348527E-01 -8.94488254326380E-01 6.74788936311576E-02 3.83346621572360E-02 3.94276214174915E-01 -1.24460283635071E-01 -1.24460283635071E-01 1.36471643350252E-01 -1.80310355946179E-01 -1.80310355946179E-01 8.39840279360117E-01 1.75218745132864E-01 1.07730187121906E-01 6.89978977796619E-01 1.03396714374714E-01 1.03396714374714E-01 -1.25988846995014E+00 1.07730187121906E-01 1.75218745132864E-01 6.89978977796619E-01 Scale of Primitive Cell (acell) [bohr] 1.19263198764932E+01 1.19263198764932E+01 3.02187159022838E+01 Real space primitive translations (rprimd) [bohr] 1.03281930130431E+01 -5.96315993824659E+00 0.00000000000000E+00 1.03281930130431E+01 5.96315993824659E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02187159022838E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72226085025496E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19260574945697E+01 1.19260574945697E+01 3.02187159022838E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.13954793507331E-05 0.00000000000000E+00 3.32642121554926E-05 0.00000000000000E+00 -1.73002612294955E-06 0.00000000000000E+00 3.32642121554926E-05 0.00000000000000E+00 1.52711628036921E-05 Total energy (etotal) [Ha]= -7.65997408638087E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.21546E-03 Relative =-1.20314E-04 --- Iteration: ( 8/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.236051391695 -7.724E+01 7.837E-02 1.696E+02 1.125E+00 1.153E+00 ETOT 2 -76.737417374132 4.986E-01 1.650E-03 5.685E+01 1.773E+01 1.778E+01 ETOT 3 -76.642673517705 9.474E-02 4.581E-03 2.182E+00 5.514E+01 5.600E+01 ETOT 4 -76.631762964260 1.091E-02 2.863E-04 1.070E+00 1.101E+02 1.021E+02 ETOT 5 -76.628727377675 3.036E-03 1.153E-04 1.548E-01 1.049E+02 3.248E+01 ETOT 6 -76.627341647318 1.386E-03 4.311E-05 1.132E-01 3.096E+01 1.523E+00 ETOT 7 -76.626358041279 9.836E-04 7.081E-06 2.531E-02 1.524E+00 5.075E-02 ETOT 8 -76.625612161522 7.459E-04 6.097E-06 1.227E-02 8.338E-03 5.225E-02 ETOT 9 -76.625348540473 2.636E-04 1.487E-05 6.147E-03 3.816E-03 5.266E-02 ETOT 10 -76.625210633490 1.379E-04 1.615E-05 2.557E-03 3.704E-03 5.324E-02 ETOT 11 -76.625262770359 -5.214E-05 9.446E-05 1.648E-03 1.619E-03 5.302E-02 ETOT 12 -76.625328662631 -6.589E-05 1.490E-04 9.210E-04 4.366E-04 5.316E-02 ETOT 13 -76.625437973291 -1.093E-04 6.597E-04 5.013E-04 8.028E-04 5.327E-02 ETOT 14 -76.625542929028 -1.050E-04 4.523E-04 2.570E-04 7.464E-04 5.336E-02 ETOT 15 -76.625689246235 -1.463E-04 8.345E-04 8.773E-05 8.867E-04 5.344E-02 ETOT 16 -76.625726746270 -3.750E-05 2.212E-04 5.945E-05 1.292E-04 5.342E-02 ETOT 17 -76.625767615847 -4.087E-05 2.360E-04 2.742E-05 8.222E-05 5.343E-02 At SCF step 17, forces are converged : for the second time, max diff in force= 8.222E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.09960363E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.67112993E-05 sigma(3 1)= 2.62378589E-05 sigma(3 3)= 2.05212525E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.80453961 2 1.90363 0.82175162 3 1.20000 2.57805850 4 1.90363 0.82175162 5 1.20000 2.57805850 6 1.90363 0.87169632 7 1.20000 2.58107093 8 1.41465 4.70183104 9 1.50737 2.86937532 10 1.41465 4.70183104 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629484629419268 Compensation charge over fine fft grid = 1.629468226228310 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33805 0.04753 0.00000 0.00007 0.00024 0.00000 0.00124 0.00566 0.04753 38.77877 0.00000 0.00005 0.00061 0.00000 -0.02298 -0.11187 0.00000 0.00000 0.07278 0.00000 0.00000 -0.00397 0.00000 0.00000 0.00007 0.00005 0.00000 0.07284 -0.00002 0.00000 -0.00393 0.00014 0.00024 0.00061 0.00000 -0.00002 0.07278 0.00000 0.00014 -0.00359 0.00000 0.00000 -0.00397 0.00000 0.00000 19.40506 0.00000 0.00000 0.00124 -0.02298 0.00000 -0.00393 0.00014 0.00000 19.28953 0.01601 0.00566 -0.11187 0.00000 0.00014 -0.00359 0.00000 0.01601 19.32427 Atom # 10 0.64845 -1.86874 -0.00279 0.00174 0.00136 0.01974 -0.01234 -0.00966 -1.86874 5.45543 0.00747 -0.00469 -0.00368 -0.05335 0.03356 0.02630 -0.00279 0.00747 -0.36732 0.00099 0.00162 1.28149 -0.00523 -0.00864 0.00174 -0.00469 0.00099 -0.36570 -0.00003 -0.00523 1.27322 0.00003 0.00136 -0.00368 0.00162 -0.00003 -0.36492 -0.00864 0.00003 1.26895 0.01974 -0.05335 1.28149 -0.00523 -0.00864 -1.93733 0.02654 0.04404 -0.01234 0.03356 -0.00523 1.27322 0.00003 0.02654 -1.89681 0.00051 -0.00966 0.02630 -0.00864 0.00003 1.26895 0.04404 0.00051 -1.87452 Augmentation waves occupancies Rhoij: Atom # 1 1.19768 -0.00109 0.00000 -0.02319 -0.13888 0.00000 0.00015 0.00052 -0.00109 0.00000 0.00000 0.00017 0.00047 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.16878 0.00000 0.00000 -0.00156 0.00000 0.00000 -0.02319 0.00017 0.00000 0.52427 0.08315 0.00000 -0.00039 -0.00013 -0.13888 0.00047 0.00000 0.08315 0.69687 0.00000 -0.00013 -0.00081 0.00000 0.00000 -0.00156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00039 -0.00013 0.00000 0.00000 0.00000 0.00052 -0.00000 0.00000 -0.00013 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.02454 0.03406 0.03617 -0.00463 -0.00079 0.01549 -0.00845 -0.00654 0.03406 0.00273 0.03756 -0.02356 -0.01852 0.00196 -0.00110 -0.00093 0.03617 0.03756 1.98511 -0.01282 -0.01983 0.05732 -0.00733 -0.01382 -0.00463 -0.02356 -0.01282 1.76060 0.07277 -0.00756 0.03560 0.00236 -0.00079 -0.01852 -0.01983 0.07277 1.81152 -0.01411 0.00233 0.03110 0.01549 0.00196 0.05732 -0.00756 -0.01411 0.00222 -0.00049 -0.00073 -0.00845 -0.00110 -0.00733 0.03560 0.00233 -0.00049 0.00108 0.00022 -0.00654 -0.00093 -0.01382 0.00236 0.03110 -0.00073 0.00022 0.00095 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.60680537710167E+00 0.00000000000000E+00 1.67201171669317E-01 8.73494296252593E+00 -3.04789138546601E+00 -5.69157823247090E-02 1.22148819755352E+01 -3.06103607789815E+00 -3.42613746719519E-01 8.73494296252593E+00 3.04789138546601E+00 -5.69157823247086E-02 1.22148819755352E+01 3.06103607789815E+00 -3.42613746719519E-01 1.37815889019806E+01 0.00000000000000E+00 -1.67345969119981E-02 1.72687566225908E+01 0.00000000000000E+00 -2.06831812452025E-01 8.62184373868666E+00 2.04895290289619E+00 3.52911924542453E+00 7.73744712574221E+00 0.00000000000000E+00 2.86102641732102E+00 8.62184373868666E+00 -2.04895290289619E+00 3.52911924542453E+00 Reduced coordinates (xred) 1.74643878625456E-01 1.74643878625456E-01 5.53411667802989E-03 6.78561772932164E-01 1.67341545407411E-01 -1.88382998194080E-03 8.48165073153550E-01 3.34740097556755E-01 -1.13400189180058E-02 1.67341545407411E-01 6.78561772932164E-01 -1.88382998194079E-03 3.34740097556755E-01 8.48165073153550E-01 -1.13400189180058E-02 6.67313560843564E-01 6.67313560843564E-01 -5.53890926398282E-04 8.36164505785385E-01 8.36164505785385E-01 -6.84583350349783E-03 2.45640757575778E-01 5.89309883779217E-01 1.16808736923727E-01 3.74652257445860E-01 3.74652257445860E-01 9.46958316996407E-02 5.89309883779217E-01 2.45640757575778E-01 1.16808736923727E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.34340E-02 1.85354E-02 (free atoms) 2.66001774980821E-03 -0.00000000000000E+00 7.49058728643360E-04 1.32459666531750E-02 -1.63744336356406E-02 1.02169661568496E-02 3.66998396732074E-03 1.16728747714992E-02 2.42986367976841E-03 1.32459666531750E-02 1.63744336356406E-02 1.02169661568496E-02 3.66998396732074E-03 -1.16728747714992E-02 2.42986367976841E-03 1.71079633574406E-02 -0.00000000000000E+00 -1.60024159970438E-02 -1.71798736721748E-02 -0.00000000000000E+00 -7.73469706960562E-03 5.32208962523811E-03 5.34340081179533E-02 -1.62647899792920E-03 -4.70641879265417E-02 -0.00000000000000E+00 9.47352660628333E-04 5.32208962523811E-03 -5.34340081179533E-02 -1.62647899792920E-03 Reduced forces (fred) -2.74678001848835E-02 -2.74678001848835E-02 -2.26311630861539E-02 -2.34404384540010E-01 -3.91558691923368E-02 -3.08683175964255E-01 3.16967121109031E-02 -1.07490481760267E-01 -7.34129903453044E-02 -3.91558691923368E-02 -2.34404384540010E-01 -3.08683175964255E-01 -1.07490481760267E-01 3.16967121109031E-02 -7.34129903453044E-02 -1.76659768193791E-01 -1.76659768193791E-01 4.83477826708569E-01 1.77402326455476E-01 1.77402326455476E-01 2.33686871416972E-01 2.63616367340960E-01 -3.73529990588491E-01 4.91404879895143E-02 4.85992888552439E-01 4.85992888552439E-01 -2.86221783992980E-02 -3.73529990588491E-01 2.63616367340960E-01 4.91404879895143E-02 Scale of Primitive Cell (acell) [bohr] 1.19239858728729E+01 1.19239858728729E+01 3.02128020417596E+01 Real space primitive translations (rprimd) [bohr] 1.03261717659079E+01 -5.96199293643645E+00 0.00000000000000E+00 1.03261717659079E+01 5.96199293643645E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02128020417596E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.72007591719402E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19237235422980E+01 1.19237235422980E+01 3.02128020417596E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.09960363094378E-05 0.00000000000000E+00 2.62378589480510E-05 0.00000000000000E+00 -4.67112992968934E-05 0.00000000000000E+00 2.62378589480510E-05 0.00000000000000E+00 2.05212525292863E-06 Total energy (etotal) [Ha]= -7.66257676158472E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.60268E-02 Relative =-3.39718E-04 --- Iteration: ( 9/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.724133438504 -7.672E+01 3.220E-04 2.707E+01 4.001E-01 4.103E-01 ETOT 2 -76.644084596817 8.005E-02 9.669E-05 3.538E+00 3.499E-01 1.002E-01 ETOT 3 -76.637018061055 7.067E-03 3.341E-04 5.931E-01 4.846E-02 6.304E-02 ETOT 4 -76.634630695870 2.387E-03 1.242E-04 1.005E-01 3.541E-02 4.843E-02 ETOT 5 -76.634355534982 2.752E-04 2.201E-05 3.228E-02 1.234E-02 5.177E-02 ETOT 6 -76.633977398667 3.781E-04 1.089E-05 1.581E-02 5.332E-03 5.283E-02 ETOT 7 -76.633865963445 1.114E-04 3.597E-06 5.189E-03 2.661E-03 5.281E-02 ETOT 8 -76.633802016492 6.395E-05 1.981E-06 2.110E-03 2.067E-03 5.294E-02 ETOT 9 -76.633815396445 -1.338E-05 2.350E-06 1.094E-03 2.609E-03 5.350E-02 ETOT 10 -76.633875762758 -6.037E-05 5.537E-07 5.098E-04 1.111E-03 5.381E-02 ETOT 11 -76.633957127585 -8.136E-05 5.570E-07 2.808E-04 8.557E-04 5.402E-02 ETOT 12 -76.634018803837 -6.168E-05 4.819E-07 1.871E-04 3.607E-04 5.410E-02 ETOT 13 -76.634091812971 -7.301E-05 5.778E-07 9.984E-05 2.595E-04 5.417E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.595E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.61028692E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.91130271E-05 sigma(3 1)= 2.43028402E-05 sigma(3 3)= -2.52486148E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.79640431 2 1.90363 0.83873924 3 1.20000 2.57053907 4 1.90363 0.83873924 5 1.20000 2.57053907 6 1.90363 0.85639157 7 1.20000 2.58066241 8 1.41465 4.71732132 9 1.50737 2.83348671 10 1.41465 4.71732132 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635350493625474 Compensation charge over fine fft grid = 1.635359083595006 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04715 0.00000 0.00008 0.00023 0.00000 0.00134 0.00530 0.04715 38.78823 0.00000 0.00006 0.00057 0.00000 -0.02506 -0.10422 0.00000 0.00000 0.07276 0.00000 0.00000 -0.00453 0.00000 0.00000 0.00008 0.00006 0.00000 0.07281 -0.00003 0.00000 -0.00446 0.00015 0.00023 0.00057 0.00000 -0.00003 0.07276 0.00000 0.00015 -0.00417 0.00000 0.00000 -0.00453 0.00000 0.00000 19.42532 0.00000 0.00000 0.00134 -0.02506 0.00000 -0.00446 0.00015 0.00000 19.31552 0.01763 0.00530 -0.10422 0.00000 0.00015 -0.00417 0.00000 0.01763 19.35396 Atom # 10 0.64883 -1.86999 -0.00272 0.00164 0.00143 0.01926 -0.01166 -0.01019 -1.86999 5.45959 0.00729 -0.00443 -0.00388 -0.05206 0.03166 0.02772 -0.00272 0.00729 -0.36842 0.00072 0.00175 1.28734 -0.00382 -0.00933 0.00164 -0.00443 0.00072 -0.36675 0.00003 -0.00382 1.27878 -0.00031 0.00143 -0.00388 0.00175 0.00003 -0.36597 -0.00933 -0.00031 1.27447 0.01926 -0.05206 1.28734 -0.00382 -0.00933 -1.96780 0.01939 0.04762 -0.01166 0.03166 -0.00382 1.27878 -0.00031 0.01939 -1.92570 0.00224 -0.01019 0.02772 -0.00933 -0.00031 1.27447 0.04762 0.00224 -1.90310 Augmentation waves occupancies Rhoij: Atom # 1 1.18723 -0.00107 0.00000 -0.02560 -0.12660 0.00000 0.00015 0.00049 -0.00107 0.00000 0.00000 0.00017 0.00045 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.12751 0.00000 0.00000 -0.00149 0.00000 0.00000 -0.02560 0.00017 0.00000 0.52414 0.08952 0.00000 -0.00039 -0.00015 -0.12660 0.00045 0.00000 0.08952 0.71770 0.00000 -0.00015 -0.00081 0.00000 0.00000 -0.00149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00039 -0.00015 0.00000 0.00000 0.00000 0.00049 -0.00000 0.00000 -0.00015 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.02374 0.03527 0.03348 -0.00903 -0.00133 0.01504 -0.00821 -0.00690 0.03527 0.00275 0.03673 -0.02184 -0.01932 0.00193 -0.00101 -0.00099 0.03348 0.03673 1.98216 -0.00589 -0.01923 0.05792 -0.00498 -0.01484 -0.00903 -0.02184 -0.00589 1.77272 0.06939 -0.00507 0.03597 0.00172 -0.00133 -0.01932 -0.01923 0.06939 1.83706 -0.01511 0.00170 0.03204 0.01504 0.00193 0.05792 -0.00507 -0.01511 0.00225 -0.00037 -0.00080 -0.00821 -0.00101 -0.00498 0.03597 0.00170 -0.00037 0.00106 0.00018 -0.00690 -0.00099 -0.01484 0.00172 0.03204 -0.00080 0.00018 0.00101 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.64355865068442E+00 0.00000000000000E+00 1.78184557020054E-01 8.76051416660443E+00 -3.08195249465400E+00 4.66304097167693E-02 1.22146598227712E+01 -3.06455771784656E+00 -3.94668702623697E-01 8.76051416660443E+00 3.08195249465400E+00 4.66304097167698E-02 1.22146598227712E+01 3.06455771784656E+00 -3.94668702623697E-01 1.38143093678600E+01 0.00000000000000E+00 -4.33170255795910E-02 1.73029813814572E+01 0.00000000000000E+00 -3.13906986075247E-01 8.59306105313629E+00 2.05878587137948E+00 3.49472226464658E+00 7.63194417052912E+00 0.00000000000000E+00 2.94873803712661E+00 8.59306105313629E+00 -2.05878587137947E+00 3.49472226464659E+00 Reduced coordinates (xred) 1.76438564727378E-01 1.76438564727378E-01 5.89815455420117E-03 6.82714774240882E-01 1.65737354031677E-01 1.54353086504728E-03 8.48522124218947E-01 3.34462564312463E-01 -1.30640783057234E-02 1.65737354031677E-01 6.82714774240882E-01 1.54353086504729E-03 3.34462564312463E-01 8.48522124218947E-01 -1.30640783057234E-02 6.68955038532819E-01 6.68955038532819E-01 -1.43385328094375E-03 8.37893250291270E-01 8.37893250291270E-01 -1.03907541174116E-02 2.43443234350563E-01 5.88791130009289E-01 1.15680126188341E-01 3.69575298389855E-01 3.69575298389855E-01 9.76072953441591E-02 5.88791130009289E-01 2.43443234350563E-01 1.15680126188341E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.41680E-02 1.86543E-02 (free atoms) 1.41020030058337E-03 -0.00000000000000E+00 -3.98228203310767E-04 1.40313201684005E-02 -1.42517839836221E-02 1.88894899166358E-03 7.13690920718781E-03 1.23866639840812E-02 6.98025935460354E-03 1.40313201684005E-02 1.42517839836221E-02 1.88894899166358E-03 7.13690920718781E-03 -1.23866639840812E-02 6.98025935460354E-03 1.26441105085888E-02 -0.00000000000000E+00 -1.85300731854317E-02 -2.15057869308716E-02 -0.00000000000000E+00 -2.52695567913315E-03 9.64149604898385E-03 4.89438456514668E-02 7.51307434540514E-03 -5.41679747274449E-02 -0.00000000000000E+00 -1.13093083154689E-02 9.64149604898385E-03 -4.89438456514668E-02 7.51307434540514E-03 Reduced forces (fred) -1.45607268805645E-02 -1.45607268805645E-02 1.20305623305986E-02 -2.29839226783805E-01 -5.99156692565940E-02 -5.70655679195978E-02 1.52239825023034E-04 -1.47533552528274E-01 -2.10875183000960E-01 -5.99156692565940E-02 -2.29839226783805E-01 -5.70655679195978E-02 -1.47533552528274E-01 1.52239825023034E-04 -2.10875183000960E-01 -1.30554106169937E-01 -1.30554106169937E-01 5.59797620044310E-01 2.22053483978480E-01 2.22053483978480E-01 7.63398914284017E-02 1.92226699481490E-01 -3.91329182485104E-01 -2.26971642026776E-01 5.59300040819286E-01 5.59300040819286E-01 3.41656712091358E-01 -3.91329182485104E-01 1.92226699481490E-01 -2.26971642026776E-01 Scale of Primitive Cell (acell) [bohr] 1.19229675191881E+01 1.19229675191881E+01 3.02102217537069E+01 Real space primitive translations (rprimd) [bohr] 1.03252898716169E+01 -5.96148375959404E+00 0.00000000000000E+00 1.03252898716169E+01 5.96148375959404E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02102217537069E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71912287275204E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19227052110172E+01 1.19227052110172E+01 3.02102217537069E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.61028692315298E-05 0.00000000000000E+00 2.43028402234090E-05 0.00000000000000E+00 -3.91130270835734E-05 0.00000000000000E+00 2.43028402234090E-05 0.00000000000000E+00 -2.52486148206067E-06 Total energy (etotal) [Ha]= -7.66340918129713E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.32420E-03 Relative =-1.08629E-04 --- Iteration: ( 10/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.850324961121 -7.685E+01 1.588E-03 6.887E+01 6.277E-01 6.296E-01 ETOT 2 -76.661340516584 1.890E-01 3.628E-04 5.263E+00 5.257E-01 1.343E-01 ETOT 3 -76.648370675163 1.297E-02 3.634E-04 1.003E+00 8.137E-02 6.351E-02 ETOT 4 -76.644610692044 3.760E-03 2.104E-04 1.110E-01 4.472E-02 2.784E-02 ETOT 5 -76.644058950172 5.517E-04 6.156E-05 9.967E-02 1.626E-02 3.076E-02 ETOT 6 -76.643526263187 5.327E-04 3.211E-05 2.859E-02 4.670E-03 3.072E-02 ETOT 7 -76.643268241035 2.580E-04 3.034E-05 7.819E-03 2.911E-03 3.053E-02 ETOT 8 -76.643136214263 1.320E-04 2.893E-05 5.034E-03 2.671E-03 3.113E-02 ETOT 9 -76.643061017037 7.520E-05 4.028E-05 2.464E-03 3.831E-03 3.198E-02 ETOT 10 -76.643142386992 -8.137E-05 4.126E-05 9.949E-04 2.963E-03 3.266E-02 ETOT 11 -76.643188889681 -4.650E-05 4.725E-05 7.022E-04 7.278E-04 3.285E-02 ETOT 12 -76.643245196327 -5.631E-05 4.585E-05 4.601E-04 2.176E-04 3.285E-02 ETOT 13 -76.643326030381 -8.083E-05 5.097E-05 2.816E-04 3.146E-04 3.293E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 3.146E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.54425703E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.35010435E-08 sigma(3 1)= 2.61044243E-05 sigma(3 3)= -7.45560792E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.78285739 2 1.90363 0.86767617 3 1.20000 2.56290372 4 1.90363 0.86767617 5 1.20000 2.56290372 6 1.90363 0.85344588 7 1.20000 2.58823050 8 1.41465 4.70722259 9 1.50737 2.70932614 10 1.41465 4.70722259 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630205430636867 Compensation charge over fine fft grid = 1.630126639105400 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04745 0.00000 0.00008 0.00022 0.00000 0.00159 0.00439 0.04745 38.79406 0.00000 0.00014 0.00034 0.00000 -0.03083 -0.08412 0.00000 0.00000 0.07272 0.00000 0.00000 -0.00414 0.00000 0.00000 0.00008 0.00014 0.00000 0.07277 -0.00003 0.00000 -0.00400 0.00017 0.00022 0.00034 0.00000 -0.00003 0.07273 0.00000 0.00017 -0.00388 0.00000 0.00000 -0.00414 0.00000 0.00000 19.41615 0.00000 0.00000 0.00159 -0.03083 0.00000 -0.00400 0.00017 0.00000 19.31357 0.01959 0.00439 -0.08412 0.00000 0.00017 -0.00388 0.00000 0.01959 19.35990 Atom # 10 0.64884 -1.87005 -0.00233 0.00147 0.00148 0.01655 -0.01042 -0.01049 -1.87005 5.45982 0.00629 -0.00395 -0.00401 -0.04493 0.02820 0.02862 -0.00233 0.00629 -0.36846 0.00021 0.00187 1.28769 -0.00114 -0.01000 0.00147 -0.00395 0.00021 -0.36714 0.00016 -0.00114 1.28083 -0.00096 0.00148 -0.00401 0.00187 0.00016 -0.36632 -0.01000 -0.00096 1.27632 0.01655 -0.04493 1.28769 -0.00114 -0.01000 -1.97030 0.00585 0.05119 -0.01042 0.02820 -0.00114 1.28083 -0.00096 0.00585 -1.93632 0.00540 -0.01049 0.02862 -0.01000 -0.00096 1.27632 0.05119 0.00540 -1.91263 Augmentation waves occupancies Rhoij: Atom # 1 1.17767 -0.00101 0.00000 -0.03511 -0.09245 0.00000 0.00014 0.00042 -0.00101 0.00000 0.00000 0.00013 0.00042 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.06276 0.00000 0.00000 -0.00138 0.00000 0.00000 -0.03511 0.00013 0.00000 0.51127 0.09575 0.00000 -0.00040 -0.00018 -0.09245 0.00042 0.00000 0.09575 0.75207 0.00000 -0.00018 -0.00081 0.00000 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00040 -0.00018 0.00000 0.00000 0.00000 0.00042 -0.00000 0.00000 -0.00018 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.01631 0.03566 0.01542 -0.01586 0.00492 0.01238 -0.00769 -0.00681 0.03566 0.00262 0.03242 -0.01899 -0.02006 0.00172 -0.00081 -0.00105 0.01542 0.03242 1.94473 0.01020 -0.00277 0.05557 -0.00088 -0.01593 -0.01586 -0.01899 0.01020 1.78360 0.05545 -0.00076 0.03607 0.00052 0.00492 -0.02006 -0.00277 0.05545 1.86407 -0.01613 0.00056 0.03341 0.01238 0.00172 0.05557 -0.00076 -0.01613 0.00212 -0.00014 -0.00087 -0.00769 -0.00081 -0.00088 0.03607 0.00056 -0.00014 0.00100 0.00009 -0.00681 -0.00105 -0.01593 0.00052 0.03341 -0.00087 0.00009 0.00109 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.70035166332691E+00 0.00000000000000E+00 1.93539012145224E-01 8.81953355961062E+00 -3.15780834249683E+00 2.04322159748866E-01 1.22244051276002E+01 -3.05251755803325E+00 -4.60274574858817E-01 8.81953355961062E+00 3.15780834249683E+00 2.04322159748866E-01 1.22244051276002E+01 3.05251755803325E+00 -4.60274574858818E-01 1.38792769532805E+01 0.00000000000000E+00 -1.14060893418526E-01 1.73264425981425E+01 0.00000000000000E+00 -4.80125454451311E-01 8.55295015808797E+00 2.08531063441707E+00 3.43847260294950E+00 7.40925252771728E+00 4.44089209850063E-16 3.09687369394530E+00 8.55295015808797E+00 -2.08531063441706E+00 3.43847260294950E+00 Reduced coordinates (xred) 1.79224345798728E-01 1.79224345798728E-01 6.40768066405609E-03 6.92072373156180E-01 1.62265417566117E-01 6.76468861625990E-03 8.48152640116675E-01 3.36011034642265E-01 -1.52387493394171E-02 1.62265417566117E-01 6.92072373156180E-01 6.76468861625992E-03 3.36011034642265E-01 8.48152640116675E-01 -1.52387493394171E-02 6.72234576179335E-01 6.72234576179335E-01 -3.77632278465098E-03 8.39196006813953E-01 8.39196006813953E-01 -1.58959713429782E-02 2.39323720878907E-01 5.89190450854842E-01 1.13840791929193E-01 3.58862767098141E-01 3.58862767098141E-01 1.02531151046835E-01 5.89190450854842E-01 2.39323720878907E-01 1.13840791929193E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.29302E-02 1.29307E-02 (free atoms) -2.26997759574931E-03 -0.00000000000000E+00 -1.89199329525626E-03 1.32398366246934E-02 -1.39261573993495E-02 -1.24427502516371E-02 1.03488557428261E-02 8.18070484709407E-03 1.17587164163321E-02 1.32398366246934E-02 1.39261573993495E-02 -1.24427502516371E-02 1.03488557428261E-02 -8.18070484709407E-03 1.17587164163321E-02 1.48006536973087E-03 -0.00000000000000E+00 -1.86963351906106E-02 -1.41269037641477E-02 -0.00000000000000E+00 4.25819726887217E-03 3.34815670022944E-04 1.58694977028339E-02 1.92691268421269E-02 -3.29302000849188E-02 -0.00000000000000E+00 -2.08400547966492E-02 3.34815670022944E-04 -1.58694977028339E-02 1.92691268421269E-02 Reduced forces (fred) 2.34335222000999E-02 2.34335222000999E-02 5.71461863577787E-02 -2.19682077869169E-01 -5.36739288609630E-02 3.75823596450452E-01 -5.80742613091245E-02 -1.55593169813777E-01 -3.55162886327762E-01 -5.36739288609630E-02 -2.19682077869169E-01 3.75823596450452E-01 -1.55593169813777E-01 -5.80742613091245E-02 -3.55162886327762E-01 -1.52790691697284E-02 -1.52790691697284E-02 5.64708267037180E-01 1.45835409827714E-01 1.45835409827714E-01 -1.28615537531381E-01 9.11305831901799E-02 -9.80433478369465E-02 -5.82008993495250E-01 3.39946339641714E-01 3.39946339641714E-01 6.29457650881543E-01 -9.80433478369465E-02 9.11305831901799E-02 -5.82008993495250E-01 Scale of Primitive Cell (acell) [bohr] 1.19205997927297E+01 1.19205997927297E+01 3.02042224468024E+01 Real space primitive translations (rprimd) [bohr] 1.03232394205039E+01 -5.96029989636484E+00 0.00000000000000E+00 1.03232394205039E+01 5.96029989636484E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02042224468024E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71690762297959E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19203375366494E+01 1.19203375366494E+01 3.02042224468024E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.54425702738784E-05 0.00000000000000E+00 2.61044242739992E-05 0.00000000000000E+00 9.35010435011942E-08 0.00000000000000E+00 2.61044242739992E-05 0.00000000000000E+00 -7.45560791875526E-06 Total energy (etotal) [Ha]= -7.66433260303805E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.23422E-03 Relative =-1.20490E-04 --- Iteration: ( 11/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.659436283988 -7.666E+01 2.330E-04 4.280E+00 1.069E-01 1.210E-01 ETOT 2 -76.649792193124 9.644E-03 7.758E-05 9.672E-01 1.018E-01 3.357E-02 ETOT 3 -76.648152791770 1.639E-03 1.879E-04 5.622E-02 2.867E-02 3.221E-02 ETOT 4 -76.647995246370 1.575E-04 8.535E-05 3.769E-02 8.985E-03 2.322E-02 ETOT 5 -76.647941514293 5.373E-05 8.460E-05 5.789E-03 3.150E-03 2.140E-02 ETOT 6 -76.647900914207 4.060E-05 3.886E-05 1.152E-03 2.841E-03 2.112E-02 ETOT 7 -76.647883796214 1.712E-05 4.124E-05 9.731E-04 1.338E-03 2.099E-02 ETOT 8 -76.647885058289 -1.262E-06 1.950E-05 2.919E-04 4.427E-04 2.101E-02 ETOT 9 -76.647892204452 -7.146E-06 1.793E-03 1.231E-04 5.330E-04 2.092E-02 ETOT 10 -76.647903182517 -1.098E-05 1.673E-05 7.319E-05 4.443E-04 2.087E-02 ETOT 11 -76.647921387627 -1.821E-05 9.792E-06 3.156E-05 4.110E-04 2.081E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 4.110E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.89068577E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.04017005E-06 sigma(3 1)= 2.75096944E-05 sigma(3 3)= -1.33623623E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.78156407 2 1.90363 0.86790810 3 1.20000 2.56704940 4 1.90363 0.86790810 5 1.20000 2.56704940 6 1.90363 0.87141966 7 1.20000 2.58141481 8 1.41465 4.69325865 9 1.50737 2.65452953 10 1.41465 4.69325865 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.624852676561844 Compensation charge over fine fft grid = 1.624819781227086 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04757 0.00000 0.00006 0.00021 0.00000 0.00156 0.00419 0.04757 38.79358 0.00000 0.00018 0.00033 0.00000 -0.03069 -0.08005 0.00000 0.00000 0.07272 0.00000 0.00000 -0.00397 0.00000 0.00000 0.00006 0.00018 0.00000 0.07277 -0.00003 0.00000 -0.00382 0.00017 0.00021 0.00033 0.00000 -0.00003 0.07273 0.00000 0.00017 -0.00373 0.00000 0.00000 -0.00397 0.00000 0.00000 19.41163 0.00000 0.00000 0.00156 -0.03069 0.00000 -0.00382 0.00017 0.00000 19.30837 0.01958 0.00419 -0.08005 0.00000 0.00017 -0.00373 0.00000 0.01958 19.35502 Atom # 10 0.64848 -1.86885 -0.00222 0.00143 0.00145 0.01576 -0.01012 -0.01034 -1.86885 5.45586 0.00600 -0.00384 -0.00395 -0.04286 0.02742 0.02826 -0.00222 0.00600 -0.36748 0.00017 0.00185 1.28250 -0.00092 -0.00993 0.00143 -0.00384 0.00017 -0.36627 0.00018 -0.00092 1.27625 -0.00104 0.00145 -0.00395 0.00185 0.00018 -0.36546 -0.00993 -0.00104 1.27181 0.01576 -0.04286 1.28250 -0.00092 -0.00993 -1.94363 0.00472 0.05096 -0.01012 0.02742 -0.00092 1.27625 -0.00104 0.00472 -1.91266 0.00581 -0.01034 0.02826 -0.00993 -0.00104 1.27181 0.05096 0.00581 -1.88927 Augmentation waves occupancies Rhoij: Atom # 1 1.17688 -0.00101 0.00000 -0.03700 -0.08731 0.00000 0.00013 0.00041 -0.00101 0.00000 0.00000 0.00011 0.00043 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.06287 0.00000 0.00000 -0.00138 0.00000 0.00000 -0.03700 0.00011 0.00000 0.50830 0.09551 0.00000 -0.00040 -0.00018 -0.08731 0.00043 0.00000 0.09551 0.75226 0.00000 -0.00018 -0.00081 0.00000 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00000 0.00000 -0.00040 -0.00018 0.00000 0.00000 0.00000 0.00041 -0.00000 0.00000 -0.00018 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.01206 0.03470 0.00936 -0.01365 0.00848 0.01153 -0.00741 -0.00654 0.03470 0.00253 0.03119 -0.01859 -0.01996 0.00165 -0.00077 -0.00103 0.00936 0.03119 1.92559 0.01129 0.00604 0.05409 -0.00058 -0.01582 -0.01365 -0.01859 0.01129 1.77478 0.05415 -0.00045 0.03552 0.00043 0.00848 -0.01996 0.00604 0.05415 1.85854 -0.01600 0.00049 0.03315 0.01153 0.00165 0.05409 -0.00045 -0.01600 0.00205 -0.00012 -0.00086 -0.00741 -0.00077 -0.00058 0.03552 0.00049 -0.00012 0.00097 0.00008 -0.00654 -0.00103 -0.01582 0.00043 0.03315 -0.00086 0.00008 0.00107 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.69666972882641E+00 0.00000000000000E+00 1.91478114861710E-01 8.84181387082101E+00 -3.18983046652759E+00 1.96122774474156E-01 1.22342856303250E+01 -3.03537990754335E+00 -4.41559206530824E-01 8.84181387082101E+00 3.18983046652759E+00 1.96122774474156E-01 1.22342856303250E+01 3.03537990754335E+00 -4.41559206530824E-01 1.38924555987944E+01 0.00000000000000E+00 -1.47132904956656E-01 1.73019885007114E+01 0.00000000000000E+00 -4.77831455499359E-01 8.54611702296755E+00 2.09804259102216E+00 3.43834956059162E+00 7.36354997473797E+00 4.44089209850063E-16 3.10803365783513E+00 8.54611702296755E+00 -2.09804259102216E+00 3.43834956059162E+00 Reduced coordinates (xred) 1.79063661717927E-01 1.79063661717927E-01 6.34007344003832E-03 6.95906378961872E-01 1.60674102432772E-01 6.49386377303881E-03 8.47277052740198E-01 3.37960549843519E-01 -1.46205627705932E-02 1.60674102432772E-01 6.95906378961872E-01 6.49386377303883E-03 3.37960549843519E-01 8.47277052740198E-01 -1.46205627705932E-02 6.72939199944051E-01 6.72939199944051E-01 -4.87174956545343E-03 8.38094188339198E-01 8.38094188339198E-01 -1.58215810825917E-02 2.37948150401817E-01 5.89985703504199E-01 1.13847938927216E-01 3.56684345219590E-01 3.56684345219590E-01 1.02910777344018E-01 5.89985703504199E-01 2.37948150401817E-01 1.13847938927216E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08082E-02 9.40864E-03 (free atoms) 8.96440228754591E-05 -0.00000000000000E+00 -1.71464847360998E-03 9.88793919464246E-03 -8.22213427644860E-03 -8.94094481553729E-03 9.90237183873064E-03 3.19009682553475E-03 1.10500570745204E-02 9.88793919464246E-03 8.22213427644860E-03 -8.94094481553729E-03 9.90237183873064E-03 -3.19009682553475E-03 1.10500570745204E-02 -3.32542937702472E-03 -0.00000000000000E+00 -1.65054974401525E-02 -5.25383212611114E-03 -0.00000000000000E+00 3.44260531315893E-03 -6.48024766181775E-03 4.51847951935278E-03 1.56837653796585E-02 -1.81305092628503E-02 -0.00000000000000E+00 -2.08082146766797E-02 -6.48024766181775E-03 -4.51847951935278E-03 1.56837653796585E-02 Reduced forces (fred) -9.25325503105009E-04 -9.25325503105009E-04 5.17845196088710E-02 -1.51067059351622E-01 -5.30639471888947E-02 2.70027669955714E-01 -8.32024204318640E-02 -1.21226540020663E-01 -3.33725487213075E-01 -5.30639471888947E-02 -1.51067059351622E-01 2.70027669955714E-01 -1.21226540020663E-01 -8.32024204318640E-02 -3.33725487213075E-01 3.43258202012034E-02 3.43258202012034E-02 4.98486581359864E-01 5.42312214399063E-02 5.42312214399063E-02 -1.03970968445532E-01 9.38193935206822E-02 3.99617161523449E-02 -4.73669249612383E-01 1.87147141182011E-01 1.87147141182011E-01 6.28434001216285E-01 3.99617161523449E-02 9.38193935206822E-02 -4.73669249612383E-01 Scale of Primitive Cell (acell) [bohr] 1.19194249166480E+01 1.19194249166480E+01 3.02012455648388E+01 Real space primitive translations (rprimd) [bohr] 1.03222219778172E+01 -5.95971245832401E+00 0.00000000000000E+00 1.03222219778172E+01 5.95971245832401E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02012455648388E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71580873310195E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19191626864153E+01 1.19191626864153E+01 3.02012455648388E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.89068576795169E-05 0.00000000000000E+00 2.75096943931566E-05 0.00000000000000E+00 9.04017005384525E-06 0.00000000000000E+00 2.75096943931566E-05 0.00000000000000E+00 -1.33623623166092E-06 Total energy (etotal) [Ha]= -7.66479213876270E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.59536E-03 Relative =-5.99559E-05 --- Iteration: ( 12/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.759297530931 -7.676E+01 4.476E-04 3.383E+01 3.980E-01 4.069E-01 ETOT 2 -76.668267615915 9.103E-02 2.520E-04 7.984E+00 4.079E-01 7.848E-02 ETOT 3 -76.654611799854 1.366E-02 7.458E-04 4.177E-01 6.043E-02 6.515E-02 ETOT 4 -76.652912587005 1.699E-03 1.538E-04 2.849E-01 3.184E-02 3.331E-02 ETOT 5 -76.652441656394 4.709E-04 2.239E-05 3.794E-02 9.490E-03 2.722E-02 ETOT 6 -76.652077121005 3.645E-04 1.806E-05 1.541E-02 8.850E-03 2.029E-02 ETOT 7 -76.651912206072 1.649E-04 8.596E-06 1.130E-02 4.663E-03 1.618E-02 ETOT 8 -76.651855922597 5.628E-05 2.735E-06 3.297E-03 1.985E-03 1.602E-02 ETOT 9 -76.651825403291 3.052E-05 2.369E-06 1.674E-03 2.116E-03 1.634E-02 ETOT 10 -76.651849717106 -2.431E-05 1.259E-06 8.827E-04 1.986E-03 1.647E-02 ETOT 11 -76.651951648596 -1.019E-04 9.751E-07 3.608E-04 1.482E-03 1.662E-02 ETOT 12 -76.651992438084 -4.079E-05 1.119E-06 2.630E-04 3.098E-04 1.665E-02 ETOT 13 -76.652041825393 -4.939E-05 4.339E-07 1.831E-04 2.163E-04 1.666E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.163E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.93959912E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.67526788E-05 sigma(3 1)= 2.90515542E-05 sigma(3 3)= 2.43827995E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.78217016 2 1.90363 0.85696994 3 1.20000 2.57973559 4 1.90363 0.85696994 5 1.20000 2.57973559 6 1.90363 0.90663391 7 1.20000 2.60180768 8 1.41465 4.65717610 9 1.50737 2.58532002 10 1.41465 4.65717610 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.615552859114096 Compensation charge over fine fft grid = 1.615472614786974 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33795 0.04807 0.00000 0.00003 0.00017 0.00000 0.00134 0.00402 0.04807 38.78790 0.00000 0.00025 0.00044 0.00000 -0.02765 -0.07825 0.00000 0.00000 0.07272 0.00000 0.00000 -0.00319 0.00000 0.00000 0.00003 0.00025 0.00000 0.07277 -0.00003 0.00000 -0.00305 0.00017 0.00017 0.00044 0.00000 -0.00003 0.07273 0.00000 0.00017 -0.00296 0.00000 0.00000 -0.00319 0.00000 0.00000 19.38556 0.00000 0.00000 0.00134 -0.02765 0.00000 -0.00305 0.00017 0.00000 19.27925 0.01944 0.00402 -0.07825 0.00000 0.00017 -0.00296 0.00000 0.01944 19.32347 Atom # 10 0.64771 -1.86629 -0.00210 0.00142 0.00143 0.01495 -0.01012 -0.01017 -1.86629 5.44741 0.00570 -0.00385 -0.00389 -0.04072 0.02752 0.02788 -0.00210 0.00570 -0.36534 0.00027 0.00182 1.27121 -0.00146 -0.00977 0.00142 -0.00385 0.00027 -0.36429 0.00016 -0.00146 1.26580 -0.00099 0.00143 -0.00389 0.00182 0.00016 -0.36356 -0.00977 -0.00099 1.26174 0.01495 -0.04072 1.27121 -0.00146 -0.00977 -1.88537 0.00753 0.05031 -0.01012 0.02752 -0.00146 1.26580 -0.00099 0.00753 -1.85865 0.00556 -0.01017 0.02788 -0.00977 -0.00099 1.26174 0.05031 0.00556 -1.83719 Augmentation waves occupancies Rhoij: Atom # 1 1.17299 -0.00103 0.00000 -0.03760 -0.09035 0.00000 0.00011 0.00041 -0.00103 0.00000 0.00000 0.00010 0.00045 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.08571 0.00000 0.00000 -0.00143 0.00000 0.00000 -0.03760 0.00010 0.00000 0.51133 0.09584 0.00000 -0.00040 -0.00018 -0.09035 0.00045 0.00000 0.09584 0.74367 0.00000 -0.00018 -0.00081 0.00000 0.00000 -0.00143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00000 0.00000 -0.00040 -0.00018 0.00000 0.00000 0.00000 0.00041 -0.00000 0.00000 -0.00018 -0.00081 0.00000 0.00000 0.00000 Atom # 10 2.00614 0.03254 0.00469 -0.00480 0.01358 0.01071 -0.00703 -0.00616 0.03254 0.00239 0.02991 -0.01910 -0.01994 0.00157 -0.00077 -0.00099 0.00469 0.02991 1.90049 0.00989 0.01806 0.05162 -0.00151 -0.01557 -0.00480 -0.01910 0.00989 1.75003 0.05891 -0.00144 0.03429 0.00084 0.01358 -0.01994 0.01806 0.05891 1.83725 -0.01578 0.00089 0.03242 0.01071 0.00157 0.05162 -0.00144 -0.01578 0.00192 -0.00016 -0.00083 -0.00703 -0.00077 -0.00151 0.03429 0.00089 -0.00016 0.00092 0.00010 -0.00616 -0.00099 -0.01557 0.00084 0.03242 -0.00083 0.00010 0.00102 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.68030358440252E+00 0.00000000000000E+00 1.81766828381240E-01 8.88105257259718E+00 -3.23380938759231E+00 1.35838065315233E-01 1.22658655442873E+01 -3.00357963743251E+00 -3.76805359980306E-01 8.88105257259718E+00 3.23380938759231E+00 1.35838065315233E-01 1.22658655442873E+01 3.00357963743251E+00 -3.76805359980305E-01 1.38930970062741E+01 0.00000000000000E+00 -2.14530528815031E-01 1.72403188536833E+01 0.00000000000000E+00 -4.30396759647838E-01 8.52694505202123E+00 2.10593189037423E+00 3.46953670258238E+00 7.31266163268330E+00 0.00000000000000E+00 3.06416461753205E+00 8.52694505202123E+00 -2.10593189037423E+00 3.46953670258238E+00 Reduced coordinates (xred) 1.78314800786437E-01 1.78314800786437E-01 6.02000307064571E-03 7.01669507944097E-01 1.58924235989468E-01 4.49887131546975E-03 8.46347195034507E-01 3.42242452989268E-01 -1.24795566073228E-02 1.58924235989468E-01 7.01669507944097E-01 4.49887131546975E-03 3.42242452989268E-01 8.46347195034507E-01 -1.24795566073227E-02 6.73135997660529E-01 6.73135997660529E-01 -7.10511622893579E-03 8.35312617936727E-01 8.35312617936727E-01 -1.42544700688818E-02 2.36415796290905E-01 5.89864141435974E-01 1.14908874128871E-01 3.54306587037231E-01 3.54306587037231E-01 1.01483205548470E-01 5.89864141435974E-01 2.36415796290905E-01 1.14908874128871E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66632E-02 7.31701E-03 (free atoms) 8.53253866555419E-03 -0.00000000000000E+00 2.75349558058385E-03 1.20249055308024E-03 3.30506284517994E-03 7.41833258610259E-03 5.29216298308581E-03 -7.58176024409980E-03 4.75405278503241E-03 1.20249055308024E-03 -3.30506284517994E-03 7.41833258610259E-03 5.29216298308581E-03 7.58176024409980E-03 4.75405278503241E-03 -7.93835630661539E-03 -0.00000000000000E+00 -7.95561799224943E-03 1.50066784143132E-02 -0.00000000000000E+00 -2.50570477035682E-03 -1.66632444684196E-02 -4.38233314969927E-03 -1.29187314463786E-03 4.73632109125495E-03 -0.00000000000000E+00 -1.40531972709719E-02 -1.66632444684196E-02 4.38233314969927E-03 -1.29187314463786E-03 Reduced forces (fred) -8.80530738233612E-02 -8.80530738233612E-02 -8.31385221520832E-02 7.28305624306794E-03 -3.21016931323956E-02 -2.23987723964473E-01 -9.97874179717126E-02 -9.43944547424349E-03 -1.43542966100124E-01 -3.21016931323956E-02 7.28305624306794E-03 -2.23987723964473E-01 -9.43944547424349E-03 -9.97874179717126E-02 -1.43542966100124E-01 8.19213016548516E-02 8.19213016548516E-02 2.40210417385850E-01 -1.54864128256856E-01 -1.54864128256856E-01 7.56567735302916E-02 1.45848345583670E-01 1.98070376106450E-01 3.90065721588637E-02 -4.88773209294712E-02 -4.88773209294712E-02 4.24319567047408E-01 1.98070376106450E-01 1.45848345583670E-01 3.90065721588637E-02 Scale of Primitive Cell (acell) [bohr] 1.19164903120985E+01 1.19164903120985E+01 3.01938099114198E+01 Real space primitive translations (rprimd) [bohr] 1.03196806102773E+01 -5.95824515604927E+00 0.00000000000000E+00 1.03196806102773E+01 5.95824515604927E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01938099114198E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71306487302463E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19162281464278E+01 1.19162281464278E+01 3.01938099114198E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.93959912336284E-05 0.00000000000000E+00 2.90515542341416E-05 0.00000000000000E+00 1.67526788421351E-05 0.00000000000000E+00 2.90515542341416E-05 0.00000000000000E+00 2.43827994557007E-05 Total energy (etotal) [Ha]= -7.66520418253932E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.12044E-03 Relative =-5.37565E-05 --- Iteration: ( 13/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.661721415295 -7.666E+01 1.161E-04 2.534E+00 1.395E-01 1.420E-01 ETOT 2 -76.655043414395 6.678E-03 2.909E-06 2.080E-01 1.068E-01 3.522E-02 ETOT 3 -76.654413683872 6.297E-04 2.266E-05 4.397E-02 2.088E-02 2.086E-02 ETOT 4 -76.654247700352 1.660E-04 1.157E-05 1.035E-02 8.084E-03 1.916E-02 ETOT 5 -76.654229098461 1.860E-05 1.757E-06 2.959E-03 1.953E-03 1.906E-02 ETOT 6 -76.654194117442 3.498E-05 3.628E-06 1.373E-03 1.129E-03 1.886E-02 ETOT 7 -76.654184926862 9.191E-06 6.609E-07 7.229E-04 1.432E-03 1.853E-02 ETOT 8 -76.654187005263 -2.078E-06 8.511E-07 3.573E-04 5.979E-04 1.847E-02 ETOT 9 -76.654199644192 -1.264E-05 3.038E-07 1.387E-04 7.261E-04 1.833E-02 ETOT 10 -76.654209993990 -1.035E-05 2.556E-07 7.355E-05 4.546E-04 1.826E-02 ETOT 11 -76.654225264540 -1.527E-05 1.376E-07 3.333E-05 2.987E-04 1.821E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.987E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.04668815E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.84759401E-06 sigma(3 1)= 2.82728735E-05 sigma(3 3)= 2.25247487E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.78742479 2 1.90363 0.85436663 3 1.20000 2.58156514 4 1.90363 0.85436663 5 1.20000 2.58156514 6 1.90363 0.90751739 7 1.20000 2.59511917 8 1.41465 4.65820241 9 1.50737 2.58601529 10 1.41465 4.65820241 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.615000964135175 Compensation charge over fine fft grid = 1.615006136775400 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33796 0.04814 0.00000 0.00003 0.00017 0.00000 0.00130 0.00393 0.04814 38.78737 0.00000 0.00026 0.00041 0.00000 -0.02713 -0.07638 0.00000 0.00000 0.07272 0.00000 0.00000 -0.00306 0.00000 0.00000 0.00003 0.00026 0.00000 0.07277 -0.00003 0.00000 -0.00292 0.00017 0.00017 0.00041 0.00000 -0.00003 0.07273 0.00000 0.00017 -0.00285 0.00000 0.00000 -0.00306 0.00000 0.00000 19.37917 0.00000 0.00000 0.00130 -0.02713 0.00000 -0.00292 0.00017 0.00000 19.27535 0.02080 0.00393 -0.07638 0.00000 0.00017 -0.00285 0.00000 0.02080 19.31919 Atom # 10 0.64761 -1.86598 -0.00203 0.00146 0.00144 0.01442 -0.01038 -0.01027 -1.86598 5.44637 0.00549 -0.00395 -0.00394 -0.03926 0.02826 0.02818 -0.00203 0.00549 -0.36512 0.00027 0.00184 1.27004 -0.00145 -0.00991 0.00146 -0.00395 0.00027 -0.36416 0.00016 -0.00145 1.26511 -0.00098 0.00144 -0.00394 0.00184 0.00016 -0.36347 -0.00991 -0.00098 1.26124 0.01442 -0.03926 1.27004 -0.00145 -0.00991 -1.87922 0.00748 0.05104 -0.01038 0.02826 -0.00145 1.26511 -0.00098 0.00748 -1.85495 0.00553 -0.01027 0.02818 -0.00991 -0.00098 1.26124 0.05104 0.00553 -1.83449 Augmentation waves occupancies Rhoij: Atom # 1 1.16946 -0.00104 0.00000 -0.03779 -0.08787 0.00000 0.00011 0.00040 -0.00104 0.00000 0.00000 0.00009 0.00044 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.08045 0.00000 0.00000 -0.00142 0.00000 0.00000 -0.03779 0.00009 0.00000 0.51845 0.10285 0.00000 -0.00042 -0.00019 -0.08787 0.00044 0.00000 0.10285 0.74969 0.00000 -0.00019 -0.00082 0.00000 0.00000 -0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00000 0.00000 -0.00042 -0.00019 0.00000 0.00000 0.00000 0.00040 -0.00000 0.00000 -0.00019 -0.00082 0.00000 0.00000 0.00000 Atom # 10 2.00555 0.03261 0.00501 -0.00442 0.01488 0.01033 -0.00719 -0.00617 0.03261 0.00238 0.02879 -0.01962 -0.02018 0.00153 -0.00078 -0.00099 0.00501 0.02879 1.89968 0.01107 0.02045 0.05085 -0.00150 -0.01582 -0.00442 -0.01962 0.01107 1.75162 0.05827 -0.00144 0.03438 0.00087 0.01488 -0.02018 0.02045 0.05827 1.83718 -0.01604 0.00092 0.03297 0.01033 0.00153 0.05085 -0.00144 -0.01604 0.00189 -0.00016 -0.00083 -0.00719 -0.00078 -0.00150 0.03438 0.00092 -0.00016 0.00092 0.00010 -0.00617 -0.00099 -0.01582 0.00087 0.03297 -0.00083 0.00010 0.00104 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.70439003560477E+00 0.00000000000000E+00 1.87313358979161E-01 8.89979476358370E+00 -3.24150626919120E+00 1.74184415221025E-01 1.22823549596482E+01 -3.00767125413158E+00 -3.88679936128506E-01 8.89979476358370E+00 3.24150626919120E+00 1.74184415221025E-01 1.22823549596482E+01 3.00767125413158E+00 -3.88679936128506E-01 1.38918437883233E+01 0.00000000000000E+00 -2.43094304479575E-01 1.72493639008387E+01 0.00000000000000E+00 -4.73948706151782E-01 8.49816866334736E+00 2.09202432851597E+00 3.47794298797954E+00 7.24977100890219E+00 4.44089209850063E-16 3.05936181384504E+00 8.49816866334736E+00 -2.09202432851597E+00 3.47794298797954E+00 Reduced coordinates (xred) 1.79513839500095E-01 1.79513839500095E-01 6.20480754875703E-03 7.03348959676570E-01 1.59214816501456E-01 5.76990760471860E-03 8.47640693213723E-01 3.42759170578983E-01 -1.28751318906670E-02 1.59214816501456E-01 7.03348959676570E-01 5.76990760471860E-03 3.42759170578983E-01 8.47640693213723E-01 -1.28751318906670E-02 6.73195368794454E-01 6.73195368794454E-01 -8.05256701238547E-03 8.35899976247607E-01 8.35899976247607E-01 -1.56996838115608E-02 2.36230774735787E-01 5.87407595313882E-01 1.15207836875975E-01 3.51322138542585E-01 3.51322138542585E-01 1.01342218090470E-01 5.87407595313882E-01 2.36230774735787E-01 1.15207836875975E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82114E-02 7.40469E-03 (free atoms) 7.69748635778858E-03 -0.00000000000000E+00 4.27449629382958E-03 7.39730212374045E-04 1.33836411484328E-03 7.06789517214831E-03 2.90417893062140E-03 -7.84850619418643E-03 4.78944446071884E-03 7.39730212374045E-04 -1.33836411484328E-03 7.06789517214831E-03 2.90417893062140E-03 7.84850619418643E-03 4.78944446071884E-03 -3.99428857875732E-03 -0.00000000000000E+00 -5.77065388348568E-03 1.57999895341980E-02 -0.00000000000000E+00 -1.61427390417268E-03 -1.82114347089706E-02 -1.23926790415505E-03 -3.34053445137639E-03 9.63186381872103E-03 -0.00000000000000E+00 -1.39231788691527E-02 -1.82114347089706E-02 1.23926790415505E-03 -3.34053445137639E-03 Reduced forces (fred) -7.94214302429328E-02 -7.94214302429328E-02 -1.29040305029539E-01 3.40461229301925E-04 -1.56052967171127E-02 -2.13368613805420E-01 -7.67198345635283E-02 1.67901292986506E-02 -1.44585778451919E-01 -1.56052967171127E-02 3.40461229301925E-04 -2.13368613805420E-01 1.67901292986506E-02 -7.67198345635283E-02 -1.44585778451919E-01 4.12124292246302E-02 4.12124292246302E-02 1.74206944200610E-01 -1.63021759091481E-01 -1.63021759091481E-01 4.87323845142565E-02 1.80520119037974E-01 1.95285208606092E-01 1.00845469252026E-01 -9.93800267815936E-02 -9.93800267815936E-02 4.20318822325298E-01 1.95285208606092E-01 1.80520119037974E-01 1.00845469252026E-01 Scale of Primitive Cell (acell) [bohr] 1.19143645362023E+01 1.19143645362023E+01 3.01884236549261E+01 Real space primitive translations (rprimd) [bohr] 1.03178396883512E+01 -5.95718226810115E+00 0.00000000000000E+00 1.03178396883512E+01 5.95718226810115E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01884236549261E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.71107811292198E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19141024172992E+01 1.19141024172992E+01 3.01884236549261E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.04668814673575E-05 0.00000000000000E+00 2.82728734691736E-05 0.00000000000000E+00 8.84759401083097E-06 0.00000000000000E+00 2.82728734691736E-05 0.00000000000000E+00 2.25247487313184E-05 Total energy (etotal) [Ha]= -7.66542252645404E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.18344E-03 Relative =-2.84847E-05 --- Iteration: ( 14/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.799374503988 -7.680E+01 2.183E-03 4.616E+01 5.301E-01 5.317E-01 ETOT 2 -76.673583246868 1.258E-01 1.366E-04 4.545E+00 4.256E-01 1.061E-01 ETOT 3 -76.662402041972 1.118E-02 5.100E-04 9.195E-01 6.445E-02 5.337E-02 ETOT 4 -76.658866066111 3.536E-03 8.726E-04 1.718E-01 3.475E-02 2.213E-02 ETOT 5 -76.658743199578 1.229E-04 2.327E-04 6.008E-02 1.010E-02 2.141E-02 ETOT 6 -76.658312671670 4.305E-04 5.159E-04 3.009E-02 4.228E-03 2.019E-02 ETOT 7 -76.658119686927 1.930E-04 8.991E-05 1.130E-02 4.893E-03 1.869E-02 ETOT 8 -76.658052062634 6.762E-05 1.584E-04 4.689E-03 2.247E-03 1.823E-02 ETOT 9 -76.658037574757 1.449E-05 2.977E-05 3.189E-03 2.037E-03 1.784E-02 ETOT 10 -76.658073217864 -3.564E-05 3.793E-05 1.335E-03 1.898E-03 1.743E-02 ETOT 11 -76.658160497867 -8.728E-05 9.866E-06 6.464E-04 1.340E-03 1.714E-02 ETOT 12 -76.658265390375 -1.049E-04 7.912E-06 3.431E-04 9.506E-04 1.711E-02 ETOT 13 -76.658366800182 -1.014E-04 4.247E-06 2.002E-04 4.839E-04 1.722E-02 ETOT 14 -76.658440822326 -7.402E-05 1.931E-06 9.744E-05 4.024E-04 1.734E-02 At SCF step 14, forces are converged : for the second time, max diff in force= 4.024E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.16799799E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.67699247E-06 sigma(3 1)= 2.09642939E-05 sigma(3 3)= 3.83392623E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.79262013 2 1.90363 0.85303574 3 1.20000 2.57409986 4 1.90363 0.85303574 5 1.20000 2.57409986 6 1.90363 0.89433629 7 1.20000 2.57573561 8 1.41465 4.67316693 9 1.50737 2.57431895 10 1.41465 4.67316693 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.618553112804472 Compensation charge over fine fft grid = 1.618597184415513 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33797 0.04733 0.00000 0.00000 0.00018 0.00000 0.00085 0.00342 0.04733 38.78935 0.00000 0.00022 0.00022 0.00000 -0.01868 -0.06475 0.00000 0.00000 0.07275 0.00000 0.00000 -0.00402 0.00000 0.00000 0.00000 0.00022 0.00000 0.07279 -0.00004 0.00000 -0.00395 0.00019 0.00018 0.00022 0.00000 -0.00004 0.07277 0.00000 0.00019 -0.00392 0.00000 0.00000 -0.00402 0.00000 0.00000 19.39402 0.00000 0.00000 0.00085 -0.01868 0.00000 -0.00395 0.00019 0.00000 19.30391 0.02754 0.00342 -0.06475 0.00000 0.00019 -0.00392 0.00000 0.02754 19.34584 Atom # 10 0.64760 -1.86596 -0.00183 0.00160 0.00141 0.01297 -0.01136 -0.01006 -1.86596 5.44634 0.00494 -0.00432 -0.00386 -0.03528 0.03091 0.02763 -0.00183 0.00494 -0.36535 0.00026 0.00192 1.27116 -0.00142 -0.01033 0.00160 -0.00432 0.00026 -0.36453 0.00019 -0.00142 1.26699 -0.00110 0.00141 -0.00386 0.00192 0.00019 -0.36396 -0.01033 -0.00110 1.26380 0.01297 -0.03528 1.27116 -0.00142 -0.01033 -1.88473 0.00737 0.05322 -0.01136 0.03091 -0.00142 1.26699 -0.00110 0.00737 -1.86425 0.00606 -0.01006 0.02763 -0.01033 -0.00110 1.26380 0.05322 0.00606 -1.84747 Augmentation waves occupancies Rhoij: Atom # 1 1.15924 -0.00113 0.00000 -0.02923 -0.07039 0.00000 0.00006 0.00035 -0.00113 0.00000 0.00000 0.00004 0.00039 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.05985 0.00000 0.00000 -0.00140 0.00000 0.00000 -0.02923 0.00004 0.00000 0.56153 0.14169 0.00000 -0.00049 -0.00027 -0.07039 0.00039 0.00000 0.14169 0.79066 0.00000 -0.00027 -0.00090 0.00000 0.00000 -0.00140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 0.00000 -0.00049 -0.00027 0.00000 0.00000 0.00000 0.00035 -0.00000 0.00000 -0.00027 -0.00090 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03372 0.00681 -0.00566 0.01653 0.00930 -0.00790 -0.00591 0.03372 0.00236 0.02559 -0.02131 -0.01970 0.00144 -0.00083 -0.00097 0.00681 0.02559 1.90304 0.01513 0.02440 0.04951 -0.00152 -0.01645 -0.00566 -0.02131 0.01513 1.77045 0.05459 -0.00148 0.03495 0.00072 0.01653 -0.01970 0.02440 0.05459 1.84410 -0.01671 0.00078 0.03495 0.00930 0.00144 0.04951 -0.00148 -0.01671 0.00183 -0.00016 -0.00086 -0.00790 -0.00083 -0.00152 0.03495 0.00078 -0.00016 0.00095 0.00009 -0.00591 -0.00097 -0.01645 0.00072 0.03495 -0.00086 0.00009 0.00110 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.81347403812534E+00 0.00000000000000E+00 2.21629938519366E-01 8.98057303857990E+00 -3.28600966233021E+00 3.45239817131152E-01 1.23467619336851E+01 -3.03691353780259E+00 -4.23171492030859E-01 8.98057303857990E+00 3.28600966233021E+00 3.45239817131151E-01 1.23467619336851E+01 3.03691353780259E+00 -4.23171492030859E-01 1.38909507393813E+01 0.00000000000000E+00 -3.73952925443876E-01 1.73170390793580E+01 0.00000000000000E+00 -6.53654116861690E-01 8.33795061942651E+00 2.05151236704391E+00 3.49232326968069E+00 7.01391395889598E+00 4.44089209850063E-16 3.02568206601607E+00 8.33795061942651E+00 -2.05151236704391E+00 3.49232326968069E+00 Reduced coordinates (xred) 1.84964205519673E-01 1.84964205519673E-01 7.34807632384522E-03 7.11630399598580E-01 1.59535650352501E-01 1.14463259939424E-02 8.53974234101587E-01 3.43731054552879E-01 -1.40301280697531E-02 1.59535650352501E-01 7.11630399598580E-01 1.14463259939424E-02 3.43731054552879E-01 8.53974234101587E-01 -1.40301280697531E-02 6.73750140091588E-01 6.73750140091588E-01 -1.23983007712954E-02 8.39925050818270E-01 8.39925050818270E-01 -2.16717126403735E-02 2.32072906785529E-01 5.76755157371230E-01 1.15786964994858E-01 3.40194533913305E-01 3.40194533913305E-01 1.00315611245062E-01 5.76755157371230E-01 2.32072906785529E-01 1.15786964994858E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73360E-02 8.84620E-03 (free atoms) 2.05936295447358E-03 -0.00000000000000E+00 4.20481685613510E-03 -3.61021472100499E-04 -5.18040671890895E-03 -6.81907003277576E-03 -4.49507975033282E-03 -4.15932987806293E-03 1.04907319674474E-02 -3.61021472100499E-04 5.18040671890895E-03 -6.81907003277576E-03 -4.49507975033282E-03 4.15932987806293E-03 1.04907319674474E-02 1.26574731522906E-02 -0.00000000000000E+00 -3.09226669081823E-03 1.24848279452169E-02 -0.00000000000000E+00 1.09103629839000E-02 -1.70340294166393E-02 1.18582666996544E-02 -1.01512005025473E-03 1.65785972261642E-02 -0.00000000000000E+00 -1.73359969180507E-02 -1.70340294166393E-02 -1.18582666996544E-02 -1.01512005025473E-03 Reduced forces (fred) -2.12293160719867E-02 -2.12293160719867E-02 -1.26824118345949E-01 -2.71115786457712E-02 3.45548891349167E-02 2.05674247995900E-01 2.15824515650885E-02 7.10942362245062E-02 -3.16417546375159E-01 3.45548891349167E-02 -2.71115786457712E-02 2.05674247995900E-01 7.10942362245062E-02 2.15824515650885E-02 -3.16417546375159E-01 -1.30481854905150E-01 -1.30481854905150E-01 9.32677950482815E-02 -1.28702110513168E-01 -1.28702110513168E-01 -3.29074300643677E-01 2.46177529481558E-01 1.05019226466491E-01 3.06176724917304E-02 -1.70903472736485E-01 -1.70903472736485E-01 5.22881875716403E-01 1.05019226466491E-01 2.46177529481558E-01 3.06176724917304E-02 Scale of Primitive Cell (acell) [bohr] 1.19037888580446E+01 1.19037888580446E+01 3.01616271731086E+01 Real space primitive translations (rprimd) [bohr] 1.03086811510667E+01 -5.95189442902232E+00 0.00000000000000E+00 1.03086811510667E+01 5.95189442902232E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01616271731086E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.70120456728692E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.19035269718090E+01 1.19035269718090E+01 3.01616271731086E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.16799799489388E-05 0.00000000000000E+00 2.09642939375758E-05 0.00000000000000E+00 5.67699246834305E-06 0.00000000000000E+00 2.09642939375758E-05 0.00000000000000E+00 3.83392622548172E-05 Total energy (etotal) [Ha]= -7.66584408223263E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.21556E-03 Relative =-5.49929E-05 --- Iteration: ( 15/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.698947104338 -7.670E+01 1.109E-02 1.128E+01 2.088E-01 2.156E-01 ETOT 2 -76.667203474593 3.174E-02 1.149E-04 1.569E+00 2.012E-01 5.324E-02 ETOT 3 -76.664027656793 3.176E-03 1.653E-04 1.783E-01 2.991E-02 3.580E-02 ETOT 4 -76.663271857173 7.558E-04 1.776E-05 5.797E-02 1.795E-02 2.081E-02 ETOT 5 -76.663142103476 1.298E-04 6.230E-06 9.281E-03 5.479E-03 1.733E-02 ETOT 6 -76.662987777959 1.543E-04 2.991E-06 5.055E-03 3.450E-03 1.629E-02 ETOT 7 -76.662905289697 8.249E-05 2.669E-06 2.335E-03 2.846E-03 1.643E-02 ETOT 8 -76.662891502759 1.379E-05 7.212E-07 9.395E-04 1.580E-03 1.655E-02 ETOT 9 -76.662900739884 -9.237E-06 4.697E-07 5.076E-04 1.437E-03 1.655E-02 ETOT 10 -76.662931873284 -3.113E-05 3.785E-07 2.883E-04 6.571E-04 1.659E-02 ETOT 11 -76.662993080116 -6.121E-05 1.818E-07 1.325E-04 6.982E-04 1.660E-02 ETOT 12 -76.663038212103 -4.513E-05 2.285E-07 7.485E-05 3.197E-04 1.657E-02 ETOT 13 -76.663074892455 -3.668E-05 1.841E-07 3.955E-05 2.421E-04 1.658E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.421E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.82448902E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.98847007E-06 sigma(3 1)= 1.74071088E-05 sigma(3 3)= 3.59765571E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.80172490 2 1.90363 0.85898396 3 1.20000 2.58236169 4 1.90363 0.85898396 5 1.20000 2.58236169 6 1.90363 0.89526195 7 1.20000 2.57314663 8 1.41465 4.67542782 9 1.50737 2.60194628 10 1.41465 4.67542782 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.623531592012589 Compensation charge over fine fft grid = 1.623533497845628 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04615 0.00000 -0.00001 0.00017 0.00000 0.00054 0.00338 0.04615 38.79375 0.00000 0.00019 0.00027 0.00000 -0.01244 -0.06477 0.00000 0.00000 0.07278 0.00000 0.00000 -0.00566 0.00000 0.00000 -0.00001 0.00019 0.00000 0.07283 -0.00004 0.00000 -0.00563 0.00020 0.00017 0.00027 0.00000 -0.00004 0.07280 0.00000 0.00020 -0.00556 0.00000 0.00000 -0.00566 0.00000 0.00000 19.44085 0.00000 0.00000 0.00054 -0.01244 0.00000 -0.00563 0.00020 0.00000 19.35131 0.02868 0.00338 -0.06477 0.00000 0.00020 -0.00556 0.00000 0.02868 19.39242 Atom # 10 0.64736 -1.86516 -0.00192 0.00165 0.00134 0.01362 -0.01171 -0.00955 -1.86516 5.44372 0.00518 -0.00446 -0.00366 -0.03701 0.03189 0.02619 -0.00192 0.00518 -0.36497 0.00039 0.00188 1.26912 -0.00208 -0.01012 0.00165 -0.00446 0.00039 -0.36404 0.00020 -0.00208 1.26433 -0.00116 0.00134 -0.00366 0.00188 0.00020 -0.36343 -0.01012 -0.00116 1.26096 0.01362 -0.03701 1.26912 -0.00208 -0.01012 -1.87389 0.01075 0.05214 -0.01171 0.03189 -0.00208 1.26433 -0.00116 0.01075 -1.85027 0.00646 -0.00955 0.02619 -0.01012 -0.00116 1.26096 0.05214 0.00646 -1.83252 Augmentation waves occupancies Rhoij: Atom # 1 1.15927 -0.00118 0.00000 -0.02161 -0.07402 0.00000 0.00005 0.00036 -0.00118 0.00000 0.00000 0.00004 0.00040 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.07810 0.00000 0.00000 -0.00145 0.00000 0.00000 -0.02161 0.00004 0.00000 0.57481 0.15162 0.00000 -0.00050 -0.00028 -0.07402 0.00040 0.00000 0.15162 0.80152 0.00000 -0.00028 -0.00094 0.00000 0.00000 -0.00145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 0.00000 -0.00050 -0.00028 0.00000 0.00000 0.00000 0.00036 -0.00000 0.00000 -0.00028 -0.00094 0.00000 0.00000 0.00000 Atom # 10 2.00490 0.03370 0.00876 -0.00346 0.01348 0.00987 -0.00804 -0.00571 0.03370 0.00238 0.02687 -0.02210 -0.01860 0.00148 -0.00088 -0.00094 0.00876 0.02687 1.90550 0.01293 0.02037 0.05046 -0.00259 -0.01620 -0.00346 -0.02210 0.01293 1.77005 0.06187 -0.00257 0.03495 0.00089 0.01348 -0.01860 0.02037 0.06187 1.84232 -0.01643 0.00093 0.03423 0.00987 0.00148 0.05046 -0.00257 -0.01643 0.00188 -0.00022 -0.00084 -0.00804 -0.00088 -0.00259 0.03495 0.00093 -0.00022 0.00097 0.00011 -0.00571 -0.00094 -0.01620 0.00089 0.03423 -0.00084 0.00011 0.00107 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.82197414705898E+00 0.00000000000000E+00 2.27440009998135E-01 8.99546071008571E+00 -3.30140979603979E+00 3.24013467427886E-01 1.23612485867757E+01 -3.04168810469284E+00 -3.72461913752420E-01 8.99546071008571E+00 3.30140979603979E+00 3.24013467427885E-01 1.23612485867757E+01 3.04168810469283E+00 -3.72461913752420E-01 1.38821254865037E+01 0.00000000000000E+00 -4.19673764094795E-01 1.73264954740971E+01 0.00000000000000E+00 -6.21230777973603E-01 8.27880537908411E+00 2.06163424519107E+00 3.49609935647392E+00 7.02332109225438E+00 4.44089209850063E-16 2.96299066789518E+00 8.27880537908412E+00 -2.06163424519107E+00 3.49609935647392E+00 Reduced coordinates (xred) 1.85451501502897E-01 1.85451501502897E-01 7.54375907749397E-03 7.13935003666571E-01 1.59028355690223E-01 1.07469197532987E-02 8.55424000662506E-01 3.44171822157039E-01 -1.23538639613744E-02 1.59028355690223E-01 7.13935003666571E-01 1.07469197532987E-02 3.44171822157039E-01 8.55424000662506E-01 -1.23538639613744E-02 6.73594565652622E-01 6.73594565652622E-01 -1.39197925971870E-02 8.40723792945340E-01 8.40723792945340E-01 -2.06050611789695E-02 2.28446297787286E-01 5.74969334619772E-01 1.15959066553142E-01 3.40788658420886E-01 3.40788658420886E-01 9.82768500038645E-02 5.74969334619772E-01 2.28446297787286E-01 1.15959066553142E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.65813E-02 7.27046E-03 (free atoms) 6.41565660620928E-03 -0.00000000000000E+00 5.56414198087694E-03 -2.52686294321948E-03 1.50063226316586E-03 -1.86491127464523E-03 -4.76546275073376E-03 -2.26954095274579E-03 7.42308697796915E-03 -2.52686294321948E-03 -1.50063226316586E-03 -1.86491127464523E-03 -4.76546275073376E-03 2.26954095274579E-03 7.42308697796915E-03 1.65812714658146E-02 -0.00000000000000E+00 4.25814623427050E-04 6.50396877672900E-03 -0.00000000000000E+00 6.33928832566918E-03 -1.14246465271163E-02 1.35597832518308E-02 -3.92166200251178E-03 7.93304759338616E-03 -0.00000000000000E+00 -1.56022723315974E-02 -1.14246465271163E-02 -1.35597832518308E-02 -3.92166200251178E-03 Reduced forces (fred) -6.61102053276096E-02 -6.61102053276096E-02 -1.67755689804200E-01 3.49660793807160E-02 1.71100955970064E-02 5.62260054428792E-02 3.56031602516994E-02 6.26083682852776E-02 -2.23801815400391E-01 1.71100955970064E-02 3.49660793807160E-02 5.62260054428792E-02 6.26083682852776E-02 3.56031602516994E-02 -2.23801815400391E-01 -1.70861897461424E-01 -1.70861897461424E-01 -1.28380667005305E-02 -6.70202190774625E-02 -6.70202190774625E-02 -1.91125907569443E-01 1.98399149971557E-01 3.70516461237429E-02 1.18235860384461E-01 -8.17461777435022E-02 -8.17461777435022E-02 4.70399563220275E-01 3.70516461237429E-02 1.98399149971557E-01 1.18235860384461E-01 Scale of Primitive Cell (acell) [bohr] 1.18989736672987E+01 1.18989736672987E+01 3.01494265208812E+01 Real space primitive translations (rprimd) [bohr] 1.03045111958807E+01 -5.94948683364937E+00 0.00000000000000E+00 1.03045111958807E+01 5.94948683364937E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01494265208812E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.69671487127445E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18987118869984E+01 1.18987118869984E+01 3.01494265208812E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.82448902438795E-05 0.00000000000000E+00 1.74071088401248E-05 0.00000000000000E+00 -8.98847007271817E-06 0.00000000000000E+00 1.74071088401248E-05 0.00000000000000E+00 3.59765570730368E-05 Total energy (etotal) [Ha]= -7.66630748924555E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.63407E-03 Relative =-6.04491E-05 --- Iteration: ( 16/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.779476684480 -7.678E+01 2.794E+00 3.605E+01 3.420E-01 3.495E-01 ETOT 2 -76.679048374418 1.004E-01 7.142E-02 3.617E+00 2.912E-01 8.619E-02 ETOT 3 -76.670651722232 8.397E-03 3.422E-03 6.430E-01 5.219E-02 4.659E-02 ETOT 4 -76.668482574759 2.169E-03 1.280E-04 1.433E-01 2.816E-02 2.269E-02 ETOT 5 -76.668154919738 3.277E-04 8.303E-05 3.155E-02 8.438E-03 1.758E-02 ETOT 6 -76.667729347533 4.256E-04 7.267E-06 1.589E-02 5.503E-03 1.603E-02 ETOT 7 -76.667497092877 2.323E-04 8.350E-06 7.465E-03 4.046E-03 1.725E-02 ETOT 8 -76.667365439169 1.317E-04 1.643E-06 3.713E-03 2.752E-03 1.772E-02 ETOT 9 -76.667297014022 6.843E-05 2.160E-06 1.942E-03 2.625E-03 1.740E-02 ETOT 10 -76.667308669003 -1.165E-05 2.377E-06 1.121E-03 1.410E-03 1.751E-02 ETOT 11 -76.667380563008 -7.189E-05 7.242E-07 5.950E-04 1.098E-03 1.787E-02 ETOT 12 -76.667445623625 -6.506E-05 8.024E-07 3.445E-04 4.996E-04 1.778E-02 ETOT 13 -76.667532326629 -8.670E-05 5.292E-07 2.137E-04 3.540E-04 1.757E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 3.540E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.60159072E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.53502852E-06 sigma(3 1)= 8.25481758E-06 sigma(3 3)= 5.78546955E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.83344262 2 1.90363 0.86822162 3 1.20000 2.58148145 4 1.90363 0.86822162 5 1.20000 2.58148145 6 1.90363 0.87834983 7 1.20000 2.58902324 8 1.41465 4.67559032 9 1.50737 2.63179631 10 1.41465 4.67559032 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630532268127785 Compensation charge over fine fft grid = 1.630440223660298 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04454 0.00000 -0.00003 0.00016 0.00000 -0.00019 0.00311 0.04454 38.79305 0.00000 0.00008 0.00022 0.00000 0.00275 -0.05951 0.00000 0.00000 0.07285 0.00000 0.00000 -0.00793 0.00000 0.00000 -0.00003 0.00008 0.00000 0.07289 -0.00004 0.00000 -0.00799 0.00019 0.00016 0.00022 0.00000 -0.00004 0.07286 0.00000 0.00019 -0.00786 0.00000 0.00000 -0.00793 0.00000 0.00000 19.49648 0.00000 0.00000 -0.00019 0.00275 0.00000 -0.00799 0.00019 0.00000 19.41126 0.03230 0.00311 -0.05951 0.00000 0.00019 -0.00786 0.00000 0.03230 19.45278 Atom # 10 0.64720 -1.86464 -0.00205 0.00176 0.00115 0.01458 -0.01251 -0.00817 -1.86464 5.44200 0.00555 -0.00477 -0.00313 -0.03963 0.03410 0.02236 -0.00205 0.00555 -0.36480 0.00061 0.00176 1.26819 -0.00328 -0.00948 0.00176 -0.00477 0.00061 -0.36366 0.00024 -0.00328 1.26227 -0.00144 0.00115 -0.00313 0.00176 0.00024 -0.36299 -0.00948 -0.00144 1.25859 0.01458 -0.03963 1.26819 -0.00328 -0.00948 -1.86891 0.01684 0.04880 -0.01251 0.03410 -0.00328 1.26227 -0.00144 0.01684 -1.83943 0.00796 -0.00817 0.02236 -0.00948 -0.00144 1.25859 0.04880 0.00796 -1.82019 Augmentation waves occupancies Rhoij: Atom # 1 1.16421 -0.00128 0.00000 -0.00011 -0.06946 0.00000 0.00000 0.00034 -0.00128 0.00000 0.00000 0.00002 0.00039 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.09817 0.00000 0.00000 -0.00152 0.00000 0.00000 -0.00011 0.00002 0.00000 0.60428 0.18096 0.00000 -0.00053 -0.00031 -0.06946 0.00039 0.00000 0.18096 0.83855 0.00000 -0.00031 -0.00103 0.00000 0.00000 -0.00152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00053 -0.00031 0.00000 0.00000 0.00000 0.00034 -0.00000 0.00000 -0.00031 -0.00103 0.00000 0.00000 0.00000 Atom # 10 2.00538 0.03363 0.00965 -0.00095 0.00879 0.01060 -0.00846 -0.00501 0.03363 0.00239 0.02878 -0.02373 -0.01575 0.00155 -0.00098 -0.00084 0.00965 0.02878 1.90537 0.01094 0.01462 0.05202 -0.00449 -0.01526 -0.00095 -0.02373 0.01094 1.77742 0.07363 -0.00449 0.03505 0.00091 0.00879 -0.01575 0.01462 0.07363 1.83433 -0.01544 0.00092 0.03278 0.01060 0.00155 0.05202 -0.00449 -0.01544 0.00194 -0.00032 -0.00079 -0.00846 -0.00098 -0.00449 0.03505 0.00092 -0.00032 0.00100 0.00012 -0.00501 -0.00084 -0.01526 0.00091 0.03278 -0.00079 0.00012 0.00099 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.86454763643720E+00 0.00000000000000E+00 2.50844037480364E-01 9.02491735032273E+00 -3.32600818328498E+00 3.09276575630194E-01 1.23874044717324E+01 -3.05494623395901E+00 -2.73153553667867E-01 9.02491735032273E+00 3.32600818328498E+00 3.09276575630193E-01 1.23874044717324E+01 3.05494623395900E+00 -2.73153553667866E-01 1.38888502582915E+01 0.00000000000000E+00 -5.17513604942072E-01 1.73556567786037E+01 0.00000000000000E+00 -5.78318144394954E-01 8.13778829525287E+00 2.08640963455230E+00 3.48769549454951E+00 7.01815936832173E+00 0.00000000000000E+00 2.83347423638834E+00 8.13778829525287E+00 -2.08640963455230E+00 3.48769549454951E+00 Reduced coordinates (xred) 1.87697904305871E-01 1.87697904305871E-01 8.32804141771804E-03 7.18122675271748E-01 1.58542969740698E-01 1.02680061971969E-02 8.58633688981707E-01 3.44658431012386E-01 -9.06871907816800E-03 1.58542969740698E-01 7.18122675271748E-01 1.02680061971968E-02 3.44658431012386E-01 8.58633688981707E-01 -9.06871907816799E-03 6.74570048540720E-01 6.74570048540720E-01 -1.71814916530656E-02 8.42949993546762E-01 8.42949993546762E-01 -1.92002070590019E-02 2.19733122890826E-01 5.70758263113665E-01 1.15791759783290E-01 3.40866235700757E-01 3.40866235700757E-01 9.40715634850453E-02 5.70758263113664E-01 2.19733122890826E-01 1.15791759783290E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.75735E-02 7.20918E-03 (free atoms) 8.08702984916502E-03 -0.00000000000000E+00 6.17234441308594E-03 -4.22526710361607E-03 1.15527838667646E-02 4.89222900359808E-03 -2.48702220083602E-03 4.48172399217857E-03 1.56254766929809E-03 -4.22526710361607E-03 -1.15527838667646E-02 4.89222900359808E-03 -2.48702220083602E-03 -4.48172399217857E-03 1.56254766929809E-03 1.75734808324741E-02 -0.00000000000000E+00 9.36034185409304E-03 -4.35335838685292E-03 -0.00000000000000E+00 -2.73032306529242E-03 -1.58431622635113E-03 1.34131283185700E-02 -6.86503567348194E-03 -4.71394123317976E-03 -0.00000000000000E+00 -1.19818452007150E-02 -1.58431622635113E-03 -1.34131283185700E-02 -6.86503567348194E-03 Reduced forces (fred) -8.32526932172311E-02 -8.32526932172311E-02 -1.85913555857662E-01 1.12164400946716E-01 -2.51695777547313E-02 -1.47355952496852E-01 5.22411826390274E-02 -1.03541236923618E-03 -4.70645793485576E-02 -2.51695777547313E-02 1.12164400946716E-01 -1.47355952496852E-01 -1.03541236923618E-03 5.22411826390274E-02 -4.70645793485576E-02 -1.80911859581663E-01 -1.80911859581663E-01 -2.81937351786190E-01 4.48160594192375E-02 4.48160594192375E-02 8.22384552346978E-02 9.60343258104401E-02 -6.34145395077816E-02 2.06777701911909E-01 4.85281136152219E-02 4.85281136152219E-02 3.60898112276155E-01 -6.34145395077816E-02 9.60343258104401E-02 2.06777701911909E-01 Scale of Primitive Cell (acell) [bohr] 1.18875225474038E+01 1.18875225474038E+01 3.01204118589863E+01 Real space primitive translations (rprimd) [bohr] 1.02945945260517E+01 -5.94376127370192E+00 0.00000000000000E+00 1.02945945260517E+01 5.94376127370192E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01204118589863E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.68605240544963E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18872610190310E+01 1.18872610190310E+01 3.01204118589863E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.60159071659144E-05 0.00000000000000E+00 8.25481757643660E-06 0.00000000000000E+00 3.53502851815783E-06 0.00000000000000E+00 8.25481757643660E-06 0.00000000000000E+00 5.78546954551701E-05 Total energy (etotal) [Ha]= -7.66675323266288E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.45743E-03 Relative =-5.81415E-05 --- Iteration: ( 17/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679334907929 -7.668E+01 1.100E-01 3.865E+00 1.089E-01 1.104E-01 ETOT 2 -76.669915919323 9.419E-03 4.345E-03 3.376E-01 8.964E-02 2.081E-02 ETOT 3 -76.669166613341 7.493E-04 1.630E-03 8.206E-02 1.961E-02 1.561E-02 ETOT 4 -76.668981364096 1.852E-04 1.450E-04 1.494E-02 6.153E-03 1.528E-02 ETOT 5 -76.668959093120 2.227E-05 9.233E-05 3.524E-03 1.617E-03 1.366E-02 ETOT 6 -76.668935368942 2.372E-05 1.239E-05 1.457E-03 1.026E-03 1.341E-02 ETOT 7 -76.668931204377 4.165E-06 2.154E-06 7.923E-04 1.074E-03 1.363E-02 ETOT 8 -76.668939838845 -8.634E-06 1.613E-07 4.882E-04 4.697E-04 1.377E-02 ETOT 9 -76.668965007412 -2.517E-05 3.002E-07 2.734E-04 6.327E-04 1.381E-02 ETOT 10 -76.668988988435 -2.398E-05 2.132E-07 1.606E-04 3.648E-04 1.386E-02 ETOT 11 -76.669015728382 -2.674E-05 9.070E-08 9.601E-05 2.580E-04 1.389E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.580E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.41336713E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.23817744E-06 sigma(3 1)= 4.79757901E-06 sigma(3 3)= 4.71964153E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.83890888 2 1.90363 0.87195803 3 1.20000 2.58502325 4 1.90363 0.87195803 5 1.20000 2.58502325 6 1.90363 0.87456017 7 1.20000 2.59043164 8 1.41465 4.68073490 9 1.50737 2.65459661 10 1.41465 4.68073490 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632973272690173 Compensation charge over fine fft grid = 1.632936287006232 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04375 0.00000 -0.00003 0.00017 0.00000 -0.00049 0.00294 0.04375 38.79538 0.00000 0.00000 0.00012 0.00000 0.00931 -0.05533 0.00000 0.00000 0.07287 0.00000 0.00000 -0.00907 0.00000 0.00000 -0.00003 0.00000 0.00000 0.07291 -0.00004 0.00000 -0.00918 0.00018 0.00017 0.00012 0.00000 -0.00004 0.07288 0.00000 0.00018 -0.00902 0.00000 0.00000 -0.00907 0.00000 0.00000 19.52769 0.00000 0.00000 -0.00049 0.00931 0.00000 -0.00918 0.00018 0.00000 19.44585 0.03419 0.00294 -0.05533 0.00000 0.00018 -0.00902 0.00000 0.03419 19.48830 Atom # 10 0.64716 -1.86452 -0.00209 0.00181 0.00106 0.01486 -0.01287 -0.00753 -1.86452 5.44161 0.00566 -0.00490 -0.00288 -0.04041 0.03507 0.02060 -0.00209 0.00566 -0.36481 0.00068 0.00171 1.26827 -0.00364 -0.00917 0.00181 -0.00490 0.00068 -0.36360 0.00027 -0.00364 1.26194 -0.00159 0.00106 -0.00288 0.00171 0.00027 -0.36290 -0.00917 -0.00159 1.25812 0.01486 -0.04041 1.26827 -0.00364 -0.00917 -1.86923 0.01872 0.04715 -0.01287 0.03507 -0.00364 1.26194 -0.00159 0.01872 -1.83759 0.00876 -0.00753 0.02060 -0.00917 -0.00159 1.25812 0.04715 0.00876 -1.81773 Augmentation waves occupancies Rhoij: Atom # 1 1.16648 -0.00131 0.00000 0.01085 -0.06147 0.00000 -0.00002 0.00032 -0.00131 0.00000 0.00000 0.00001 0.00036 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.09241 0.00000 0.00000 -0.00151 0.00000 0.00000 0.01085 0.00001 0.00000 0.61583 0.19508 0.00000 -0.00055 -0.00032 -0.06147 0.00036 0.00000 0.19508 0.85673 0.00000 -0.00032 -0.00107 0.00000 0.00000 -0.00151 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00055 -0.00032 0.00000 0.00000 0.00000 0.00032 -0.00000 0.00000 -0.00032 -0.00107 0.00000 0.00000 0.00000 Atom # 10 2.00594 0.03374 0.00875 -0.00153 0.00753 0.01075 -0.00871 -0.00463 0.03374 0.00240 0.02935 -0.02434 -0.01442 0.00156 -0.00102 -0.00079 0.00875 0.02935 1.90436 0.01179 0.01225 0.05264 -0.00503 -0.01479 -0.00153 -0.02434 0.01179 1.78544 0.07585 -0.00503 0.03521 0.00078 0.00753 -0.01442 0.01225 0.07585 1.83140 -0.01493 0.00077 0.03230 0.01075 0.00156 0.05264 -0.00503 -0.01493 0.00197 -0.00036 -0.00076 -0.00871 -0.00102 -0.00503 0.03521 0.00077 -0.00036 0.00101 0.00012 -0.00463 -0.00079 -0.01479 0.00078 0.03230 -0.00076 0.00012 0.00097 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.89011200934823E+00 0.00000000000000E+00 2.66639928932762E-01 9.02806708609694E+00 -3.32127973619862E+00 3.15707759308812E-01 1.23909374595556E+01 -3.05648586303334E+00 -2.39827285261938E-01 9.02806708609694E+00 3.32127973619862E+00 3.15707759308810E-01 1.23909374595556E+01 3.05648586303333E+00 -2.39827285261938E-01 1.39071413929785E+01 0.00000000000000E+00 -5.40698946827477E-01 1.73657385935403E+01 0.00000000000000E+00 -5.72272149278684E-01 8.08025475329086E+00 2.09851260482044E+00 3.47237164856878E+00 7.01294199519736E+00 0.00000000000000E+00 2.78122103953559E+00 8.08025475329084E+00 -2.09851260482044E+00 3.47237164856878E+00 Reduced coordinates (xred) 1.89038486238984E-01 1.89038486238984E-01 8.85710197529272E-03 7.18253818503484E-01 1.59177027455988E-01 1.04870108156023E-02 8.59384595208728E-01 3.44881017096232E-01 -7.96645397605941E-03 1.59177027455988E-01 7.18253818503484E-01 1.04870108156023E-02 3.44881017096233E-01 8.59384595208728E-01 -7.96645397605939E-03 6.75812148987619E-01 6.75812148987619E-01 -1.79606472637186E-02 8.43881340243148E-01 8.43881340243148E-01 -1.90094289481280E-02 2.16033712603587E-01 5.69279987010620E-01 1.15343376780019E-01 3.40791199756746E-01 3.40791199756746E-01 9.23851069927646E-02 5.69279987010619E-01 2.16033712603587E-01 1.15343376780019E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38858E-02 6.79222E-03 (free atoms) 3.54950011236199E-03 -0.00000000000000E+00 4.72018543747943E-03 -3.25397519232009E-03 1.11139548292406E-02 4.75834537736786E-03 -1.98602999934081E-04 6.75488024460518E-03 -4.50327607065282E-04 -3.25397519232009E-03 -1.11139548292406E-02 4.75834537736786E-03 -1.98602999934081E-04 -6.75488024460518E-03 -4.50327607065282E-04 1.38857698859173E-02 -0.00000000000000E+00 1.26005984033017E-02 -5.21468198930378E-03 -0.00000000000000E+00 -5.28267011990609E-03 1.75500935361527E-03 1.20165417285488E-02 -4.96224629403651E-03 -8.82545033169776E-03 -0.00000000000000E+00 -1.07296566734072E-02 1.75500935361527E-03 -1.20165417285488E-02 -4.96224629403651E-03 Reduced forces (fred) -3.65215393145556E-02 -3.65215393145556E-02 -1.42099516648884E-01 9.95049420941395E-02 -3.25432972692712E-02 -1.43248308171023E-01 4.21718489712046E-02 -3.80849144505830E-02 1.35569536716753E-02 -3.25432972692712E-02 9.95049420941395E-02 -1.43248308171023E-01 -3.80849144505830E-02 4.21718489712046E-02 1.35569536716753E-02 -1.42873552542005E-01 -1.42873552542005E-01 -3.79336567665024E-01 5.36549393594837E-02 5.36549393594837E-02 1.59032919489496E-01 5.33284193700021E-02 -8.94437263577351E-02 1.49386673302362E-01 9.08068801393200E-02 9.08068801393200E-02 3.23012527218382E-01 -8.94437263577351E-02 5.33284193700021E-02 1.49386673302362E-01 Scale of Primitive Cell (acell) [bohr] 1.18813007063871E+01 1.18813007063871E+01 3.01046470591133E+01 Real space primitive translations (rprimd) [bohr] 1.02892064117312E+01 -5.94065035319354E+00 0.00000000000000E+00 1.02892064117312E+01 5.94065035319354E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01046470591133E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.68026767682845E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18810393148962E+01 1.18810393148962E+01 3.01046470591133E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.41336713455158E-05 0.00000000000000E+00 4.79757901033808E-06 0.00000000000000E+00 -1.23817744112677E-06 0.00000000000000E+00 4.79757901033808E-06 0.00000000000000E+00 4.71964152716069E-05 Total energy (etotal) [Ha]= -7.66690157283816E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.48340E-03 Relative =-1.93483E-05 --- Iteration: ( 18/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681673092701 -7.668E+01 9.633E-04 4.500E+00 8.898E-02 1.010E-01 ETOT 2 -76.671998202132 9.675E-03 2.380E-05 5.114E-01 8.052E-02 2.048E-02 ETOT 3 -76.671065801616 9.324E-04 3.325E-05 1.095E-01 1.971E-02 1.381E-02 ETOT 4 -76.670778443980 2.874E-04 1.681E-05 2.215E-02 5.543E-03 1.337E-02 ETOT 5 -76.670748315494 3.013E-05 1.899E-06 6.185E-03 1.775E-03 1.291E-02 ETOT 6 -76.670706305220 4.201E-05 2.842E-06 2.046E-03 9.112E-04 1.281E-02 ETOT 7 -76.670698765659 7.540E-06 6.131E-07 1.337E-03 1.373E-03 1.290E-02 ETOT 8 -76.670706095766 -7.330E-06 6.072E-07 9.281E-04 2.525E-04 1.310E-02 ETOT 9 -76.670737591061 -3.150E-05 2.249E-07 5.185E-04 4.425E-04 1.330E-02 At SCF step 9, forces are converged : for the second time, max diff in force= 4.425E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.92242486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.86603714E-05 sigma(3 1)= 3.08197179E-06 sigma(3 3)= 7.53071920E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84131631 2 1.90363 0.87859323 3 1.20000 2.57662729 4 1.90363 0.87859323 5 1.20000 2.57662729 6 1.90363 0.88105363 7 1.20000 2.59345402 8 1.41465 4.68086132 9 1.50737 2.65870665 10 1.41465 4.68086132 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636180545755582 Compensation charge over fine fft grid = 1.635985444144405 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04433 0.00000 -0.00003 0.00019 0.00000 -0.00081 0.00271 0.04433 38.78751 0.00000 -0.00011 -0.00005 0.00000 0.01684 -0.04894 0.00000 0.00000 0.07287 0.00000 0.00000 -0.00819 0.00000 0.00000 -0.00003 -0.00011 0.00000 0.07292 -0.00003 0.00000 -0.00837 0.00017 0.00019 -0.00005 0.00000 -0.00003 0.07288 0.00000 0.00017 -0.00819 0.00000 0.00000 -0.00819 0.00000 0.00000 19.49280 0.00000 0.00000 -0.00081 0.01684 0.00000 -0.00837 0.00017 0.00000 19.41593 0.03651 0.00271 -0.04894 0.00000 0.00017 -0.00819 0.00000 0.03651 19.45976 Atom # 10 0.64762 -1.86603 -0.00213 0.00188 0.00095 0.01509 -0.01336 -0.00678 -1.86603 5.44656 0.00575 -0.00509 -0.00259 -0.04108 0.03636 0.01853 -0.00213 0.00575 -0.36578 0.00073 0.00163 1.27348 -0.00393 -0.00877 0.00188 -0.00509 0.00073 -0.36450 0.00030 -0.00393 1.26671 -0.00176 0.00095 -0.00259 0.00163 0.00030 -0.36376 -0.00877 -0.00176 1.26276 0.01509 -0.04108 1.27348 -0.00393 -0.00877 -1.89659 0.02021 0.04506 -0.01336 0.03636 -0.00393 1.26671 -0.00176 0.02021 -1.86247 0.00964 -0.00678 0.01853 -0.00877 -0.00176 1.26276 0.04506 0.00964 -1.84213 Augmentation waves occupancies Rhoij: Atom # 1 1.16895 -0.00132 0.00000 0.02462 -0.04714 0.00000 -0.00005 0.00028 -0.00132 0.00000 0.00000 -0.00001 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00000 1.07325 0.00000 0.00000 -0.00148 0.00000 0.00000 0.02462 -0.00001 0.00000 0.62768 0.21127 0.00000 -0.00056 -0.00034 -0.04714 0.00030 0.00000 0.21127 0.87607 0.00000 -0.00034 -0.00110 0.00000 0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00056 -0.00034 0.00000 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00034 -0.00110 0.00000 0.00000 0.00000 Atom # 10 2.00720 0.03400 0.00599 -0.00384 0.00716 0.01074 -0.00910 -0.00411 0.03400 0.00241 0.02985 -0.02505 -0.01285 0.00157 -0.00106 -0.00074 0.00599 0.02985 1.90164 0.01500 0.00929 0.05339 -0.00538 -0.01418 -0.00384 -0.02505 0.01500 1.79983 0.07494 -0.00534 0.03555 0.00054 0.00716 -0.01285 0.00929 0.07494 1.82948 -0.01429 0.00052 0.03189 0.01074 0.00157 0.05339 -0.00534 -0.01429 0.00199 -0.00038 -0.00073 -0.00910 -0.00106 -0.00538 0.03555 0.00052 -0.00038 0.00104 0.00011 -0.00411 -0.00074 -0.01418 0.00054 0.03189 -0.00073 0.00011 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.91892356473344E+00 0.00000000000000E+00 2.91274439359180E-01 9.01697754552846E+00 -3.29327152664430E+00 3.29264007444100E-01 1.23856563332072E+01 -3.04735184257014E+00 -2.09496423911585E-01 9.01697754552846E+00 3.29327152664430E+00 3.29264007444100E-01 1.23856563332072E+01 3.04735184257014E+00 -2.09496423911585E-01 1.39498910490218E+01 0.00000000000000E+00 -5.31547516789658E-01 1.73708699416180E+01 0.00000000000000E+00 -5.73509513358965E-01 8.02281436241227E+00 2.11604173339120E+00 3.44016548351020E+00 7.01024885477506E+00 0.00000000000000E+00 2.71873860310182E+00 8.02281436241227E+00 -2.11604173339120E+00 3.44016548351020E+00 Reduced coordinates (xred) 1.90577252000808E-01 1.90577252000808E-01 9.68244364142653E-03 7.15878522260426E-01 1.61112709435970E-01 1.09452796553027E-02 8.58984254412583E-01 3.45644674536476E-01 -6.96400728490629E-03 1.61112709435970E-01 7.15878522260426E-01 1.09452796553027E-02 3.45644674536476E-01 8.58984254412583E-01 -6.96400728490629E-03 6.78383198324531E-01 6.78383198324531E-01 -1.76695177420273E-02 8.44745401040291E-01 8.44745401040291E-01 -1.90644038424277E-02 2.11921275740270E-01 5.68377645249347E-01 1.14356784908935E-01 3.40908400104434E-01 3.40908400104434E-01 9.03753633796993E-02 5.68377645249347E-01 2.11921275740270E-01 1.14356784908935E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33035E-02 5.37509E-03 (free atoms) -7.41605318152110E-03 -0.00000000000000E+00 1.04540276917473E-03 6.24317736901948E-04 4.81163837577906E-03 9.45224920910824E-04 3.28564272875286E-03 6.60341973767927E-03 -9.89221885860567E-04 6.24317736901948E-04 -4.81163837577906E-03 9.45224920910824E-04 3.28564272875286E-03 -6.60341973767927E-03 -9.89221885860567E-04 3.54315234784599E-03 -0.00000000000000E+00 1.33035385786735E-02 4.83151228690193E-04 -0.00000000000000E+00 -5.32715887688480E-03 4.23391135057784E-03 8.55974454396860E-03 1.18456158672624E-04 -1.28979940274804E-02 -0.00000000000000E+00 -9.17070085840921E-03 4.23391135057784E-03 -8.55974454396860E-03 1.18456158672624E-04 Reduced forces (fred) 7.62497760494947E-02 7.62497760494947E-02 -3.14485802110016E-02 2.21444013671045E-02 -3.49825206354824E-02 -2.84349559989861E-02 5.41800611607560E-03 -7.29821176762008E-02 2.97585052778490E-02 -3.49825206354824E-02 2.21444013671045E-02 -2.84349559989861E-02 -7.29821176762008E-02 5.41800611607560E-03 2.97585052778490E-02 -3.64296973632388E-02 -3.64296973632388E-02 -4.00206898640460E-01 -4.96762524269131E-03 -4.96762524269131E-03 1.60255538034125E-01 7.28155912473060E-03 -9.43453339906917E-02 -3.56348588060845E-03 1.32613552250900E-01 1.32613552250900E-01 2.75879814020827E-01 -9.43453339906917E-02 7.28155912473060E-03 -3.56348588060845E-03 Scale of Primitive Cell (acell) [bohr] 1.18726549131692E+01 1.18726549131692E+01 3.00827404884606E+01 Real space primitive translations (rprimd) [bohr] 1.02817191548045E+01 -5.93632745658461E+00 0.00000000000000E+00 1.02817191548045E+01 5.93632745658461E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00827404884606E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.67223934244707E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18723937118879E+01 1.18723937118879E+01 3.00827404884606E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 9.92242485902476E-05 0.00000000000000E+00 3.08197179164200E-06 0.00000000000000E+00 4.86603714269309E-05 0.00000000000000E+00 3.08197179164200E-06 0.00000000000000E+00 7.53071920026521E-05 Total energy (etotal) [Ha]= -7.66707375910606E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.72186E-03 Relative =-2.24581E-05 --- Iteration: ( 19/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.688125502137 -7.669E+01 6.382E-04 6.713E+00 1.257E-01 1.214E-01 ETOT 2 -76.673302857643 1.482E-02 4.400E-06 7.876E-01 9.547E-02 2.739E-02 ETOT 3 -76.671694598339 1.608E-03 6.492E-05 1.780E-01 2.752E-02 1.772E-02 ETOT 4 -76.671115388139 5.792E-04 9.065E-06 1.890E-02 7.227E-03 2.148E-02 ETOT 5 -76.670997956251 1.174E-04 1.429E-06 7.946E-03 1.429E-03 2.210E-02 ETOT 6 -76.670836596624 1.614E-04 1.393E-06 3.705E-03 1.228E-03 2.195E-02 ETOT 7 -76.670779170684 5.743E-05 1.688E-06 2.434E-03 1.324E-03 2.200E-02 ETOT 8 -76.670762252333 1.692E-05 3.724E-07 1.643E-03 5.626E-04 2.190E-02 ETOT 9 -76.670774432374 -1.218E-05 4.112E-07 9.482E-04 1.075E-03 2.190E-02 ETOT 10 -76.670820836535 -4.640E-05 4.097E-07 5.437E-04 9.047E-04 2.193E-02 ETOT 11 -76.670867233162 -4.640E-05 3.724E-07 3.514E-04 2.456E-04 2.189E-02 ETOT 12 -76.670933944566 -6.671E-05 1.283E-07 1.831E-04 3.521E-04 2.188E-02 At SCF step 12, forces are converged : for the second time, max diff in force= 3.521E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.74574121E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.53963975E-05 sigma(3 1)= -8.90071927E-07 sigma(3 3)= 3.71460430E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84930200 2 1.90363 0.87891467 3 1.20000 2.57419126 4 1.90363 0.87891467 5 1.20000 2.57419126 6 1.90363 0.88998939 7 1.20000 2.56861493 8 1.41465 4.68042075 9 1.50737 2.66360194 10 1.41465 4.68042075 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.637160771808223 Compensation charge over fine fft grid = 1.637124069161114 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04302 0.00000 -0.00002 0.00023 0.00000 -0.00129 0.00226 0.04302 38.79021 0.00000 -0.00026 -0.00031 0.00000 0.02788 -0.03741 0.00000 0.00000 0.07290 0.00000 0.00000 -0.01008 0.00000 0.00000 -0.00002 -0.00026 0.00000 0.07296 -0.00003 0.00000 -0.01037 0.00014 0.00023 -0.00031 0.00000 -0.00003 0.07292 0.00000 0.00014 -0.01017 0.00000 0.00000 -0.01008 0.00000 0.00000 19.54419 0.00000 0.00000 -0.00129 0.02788 0.00000 -0.01037 0.00014 0.00000 19.47398 0.04034 0.00226 -0.03741 0.00000 0.00014 -0.01017 0.00000 0.04034 19.51891 Atom # 10 0.64744 -1.86543 -0.00209 0.00195 0.00084 0.01481 -0.01385 -0.00595 -1.86543 5.44460 0.00565 -0.00527 -0.00228 -0.04036 0.03767 0.01627 -0.00209 0.00565 -0.36543 0.00078 0.00156 1.27161 -0.00420 -0.00839 0.00195 -0.00527 0.00078 -0.36415 0.00033 -0.00420 1.26484 -0.00188 0.00084 -0.00228 0.00156 0.00033 -0.36343 -0.00839 -0.00188 1.26098 0.01481 -0.04036 1.27161 -0.00420 -0.00839 -1.88688 0.02168 0.04314 -0.01385 0.03767 -0.00420 1.26484 -0.00188 0.02168 -1.85254 0.01020 -0.00595 0.01627 -0.00839 -0.00188 1.26098 0.04314 0.01020 -1.83279 Augmentation waves occupancies Rhoij: Atom # 1 1.17318 -0.00137 0.00000 0.04521 -0.02362 0.00000 -0.00009 0.00021 -0.00137 0.00000 0.00000 -0.00005 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00000 1.05952 0.00000 0.00000 -0.00146 0.00000 0.00000 0.04521 -0.00005 0.00000 0.65144 0.24060 0.00000 -0.00059 -0.00038 -0.02362 0.00022 0.00000 0.24060 0.91039 0.00000 -0.00038 -0.00117 0.00000 0.00000 -0.00146 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00059 -0.00038 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00038 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00689 0.03390 0.00132 -0.00470 0.00829 0.01025 -0.00942 -0.00347 0.03390 0.00239 0.02935 -0.02585 -0.01125 0.00154 -0.00109 -0.00068 0.00132 0.02935 1.89192 0.02072 0.01027 0.05309 -0.00574 -0.01363 -0.00470 -0.02585 0.02072 1.81219 0.07131 -0.00568 0.03576 0.00038 0.00829 -0.01125 0.01027 0.07131 1.82430 -0.01372 0.00036 0.03166 0.01025 0.00154 0.05309 -0.00568 -0.01372 0.00197 -0.00040 -0.00070 -0.00942 -0.00109 -0.00574 0.03576 0.00036 -0.00040 0.00106 0.00010 -0.00347 -0.00068 -0.01363 0.00038 0.03166 -0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.94652368857387E+00 0.00000000000000E+00 3.21329974432120E-01 9.01759211473228E+00 -3.26919649173193E+00 3.57811917153743E-01 1.23903266771831E+01 -3.02820177402603E+00 -1.75891187457466E-01 9.01759211473228E+00 3.26919649173193E+00 3.57811917153746E-01 1.23903266771831E+01 3.02820177402603E+00 -1.75891187457467E-01 1.39954222622950E+01 0.00000000000000E+00 -5.26479107360040E-01 1.73745752456963E+01 0.00000000000000E+00 -5.97779953101201E-01 7.94053064407091E+00 2.13056494923270E+00 3.40719842256037E+00 6.95797780953677E+00 0.00000000000000E+00 2.63795910673354E+00 7.94053064407093E+00 -2.13056494923271E+00 3.40719842256037E+00 Reduced coordinates (xred) 1.92165461432873E-01 1.92165461432873E-01 1.06952316129797E-02 7.14795737771890E-01 1.63379530633591E-01 1.19095062158665E-02 8.58697745417145E-01 3.47930178858830E-01 -5.85440867091289E-03 1.63379530633591E-01 7.14795737771890E-01 1.19095062158666E-02 3.47930178858829E-01 8.58697745417145E-01 -5.85440867091292E-03 6.81469817289680E-01 6.81469817289680E-01 -1.75234694570951E-02 8.46008673140874E-01 8.46008673140874E-01 -1.98966656108332E-02 2.06961527058482E-01 5.66324461143030E-01 1.13406090872982E-01 3.38800200358737E-01 3.38800200358737E-01 8.78025266144107E-02 5.66324461143032E-01 2.06961527058482E-01 1.13406090872982E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.18795E-02 6.29743E-03 (free atoms) -2.18795342016312E-02 -0.00000000000000E+00 -5.74717881191544E-03 3.12902529846792E-03 -2.16082819476793E-03 -4.62883571028060E-03 4.44146128679118E-03 4.58595680609514E-03 -1.14282208699539E-03 3.12902529846792E-03 2.16082819476793E-03 -4.62883571028060E-03 4.44146128679118E-03 -4.58595680609514E-03 -1.14282208699539E-03 -6.36369631567545E-03 -0.00000000000000E+00 1.43508649678733E-02 1.05341867553471E-02 -0.00000000000000E+00 -4.68840593310796E-03 4.04418870752402E-03 3.61231764056466E-03 4.92363250642509E-03 -5.52030682360672E-03 -0.00000000000000E+00 -2.21922964114810E-03 4.04418870752402E-03 -3.61231764056466E-03 4.92363250642509E-03 Reduced forces (fred) 2.24671227019280E-01 2.24671227019280E-01 1.72669549152018E-01 -4.49415339697420E-02 -1.93196104131897E-02 1.39069794302526E-01 -1.84185061893801E-02 -7.27962836563388E-02 3.43352070607832E-02 -1.93196104131897E-02 -4.49415339697420E-02 1.39069794302526E-01 -7.27962836563388E-02 -1.84185061893801E-02 3.43352070607832E-02 6.53459733852232E-02 6.53459733852232E-02 -4.31160655521403E-01 -1.08170888930425E-01 -1.08170888930425E-01 1.40859535644340E-01 -2.01115317770947E-02 -6.29444264387979E-02 -1.47926736386213E-01 5.66855809704651E-02 5.66855809704651E-02 6.66750407708517E-02 -6.29444264387979E-02 -2.01115317770947E-02 -1.47926736386213E-01 Scale of Primitive Cell (acell) [bohr] 1.18574552195271E+01 1.18574552195271E+01 3.00442277511930E+01 Real space primitive translations (rprimd) [bohr] 1.02685562201105E+01 -5.92872760976355E+00 0.00000000000000E+00 1.02685562201105E+01 5.92872760976355E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00442277511930E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65815349082397E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18571943526427E+01 1.18571943526427E+01 3.00442277511930E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.74574120824416E-05 0.00000000000000E+00 -8.90071926684516E-07 0.00000000000000E+00 2.53963974780164E-05 0.00000000000000E+00 -8.90071926684516E-07 0.00000000000000E+00 3.71460430054963E-05 Total energy (etotal) [Ha]= -7.66709339445658E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.96354E-04 Relative =-2.56099E-06 --- Iteration: ( 20/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677563244952 -7.668E+01 1.132E-04 2.176E+00 9.103E-02 9.507E-02 ETOT 2 -76.672907847720 4.655E-03 2.402E-06 3.818E-01 7.800E-02 1.908E-02 ETOT 3 -76.672390187256 5.177E-04 3.020E-05 5.686E-02 1.519E-02 1.469E-02 ETOT 4 -76.672253913783 1.363E-04 9.158E-06 6.542E-03 6.608E-03 1.563E-02 ETOT 5 -76.672256526301 -2.613E-06 1.202E-06 1.597E-03 1.804E-03 1.556E-02 ETOT 6 -76.672256061034 4.653E-07 1.798E-06 6.448E-04 4.708E-04 1.583E-02 ETOT 7 -76.672258530422 -2.469E-06 5.079E-07 9.138E-05 2.775E-04 1.586E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.775E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.71485722E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.40764714E-05 sigma(3 1)= 5.02397946E-06 sigma(3 3)= -1.11918852E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84113587 2 1.90363 0.88618936 3 1.20000 2.57619399 4 1.90363 0.88618936 5 1.20000 2.57619399 6 1.90363 0.90281636 7 1.20000 2.58778321 8 1.41465 4.67796353 9 1.50737 2.65339563 10 1.41465 4.67796353 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636359962823783 Compensation charge over fine fft grid = 1.636273733653261 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04250 0.00000 -0.00002 0.00021 0.00000 -0.00103 0.00256 0.04250 38.80182 0.00000 -0.00018 -0.00016 0.00000 0.02181 -0.04490 0.00000 0.00000 0.07288 0.00000 0.00000 -0.01084 0.00000 0.00000 -0.00002 -0.00018 0.00000 0.07294 -0.00003 0.00000 -0.01108 0.00015 0.00021 -0.00016 0.00000 -0.00003 0.07290 0.00000 0.00015 -0.01088 0.00000 0.00000 -0.01084 0.00000 0.00000 19.57992 0.00000 0.00000 -0.00103 0.02181 0.00000 -0.01108 0.00015 0.00000 19.50415 0.03820 0.00256 -0.04490 0.00000 0.00015 -0.01088 0.00000 0.03820 19.54826 Atom # 10 0.64717 -1.86454 -0.00209 0.00194 0.00086 0.01486 -0.01374 -0.00614 -1.86454 5.44168 0.00567 -0.00523 -0.00235 -0.04053 0.03737 0.01680 -0.00209 0.00567 -0.36491 0.00076 0.00156 1.26881 -0.00412 -0.00838 0.00194 -0.00523 0.00076 -0.36364 0.00032 -0.00412 1.26209 -0.00182 0.00086 -0.00235 0.00156 0.00032 -0.36289 -0.00838 -0.00182 1.25808 0.01486 -0.04053 1.26881 -0.00412 -0.00838 -1.87210 0.02125 0.04309 -0.01374 0.03737 -0.00412 1.26209 -0.00182 0.02125 -1.83802 0.00989 -0.00614 0.01680 -0.00838 -0.00182 1.25808 0.04309 0.00989 -1.81747 Augmentation waves occupancies Rhoij: Atom # 1 1.16963 -0.00133 0.00000 0.03387 -0.03870 0.00000 -0.00007 0.00024 -0.00133 0.00000 0.00000 -0.00002 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.07170 0.00000 0.00000 -0.00147 0.00000 0.00000 0.03387 -0.00002 0.00000 0.63341 0.22357 0.00000 -0.00057 -0.00035 -0.03870 0.00024 0.00000 0.22357 0.88363 0.00000 -0.00035 -0.00113 0.00000 0.00000 -0.00147 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00057 -0.00035 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00035 -0.00113 0.00000 0.00000 0.00000 Atom # 10 2.00709 0.03382 0.00025 -0.00544 0.00911 0.01023 -0.00937 -0.00357 0.03382 0.00239 0.02952 -0.02564 -0.01167 0.00155 -0.00109 -0.00069 0.00025 0.02952 1.89030 0.02171 0.01049 0.05311 -0.00555 -0.01360 -0.00544 -0.02564 0.02171 1.81143 0.07028 -0.00548 0.03581 0.00043 0.00911 -0.01167 0.01049 0.07028 1.82487 -0.01370 0.00041 0.03157 0.01023 0.00155 0.05311 -0.00548 -0.01370 0.00197 -0.00040 -0.00070 -0.00937 -0.00109 -0.00555 0.03581 0.00041 -0.00040 0.00106 0.00010 -0.00357 -0.00069 -0.01360 0.00043 0.03157 -0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.90743843922147E+00 0.00000000000000E+00 3.12802114756191E-01 8.99778252732566E+00 -3.24963691640332E+00 3.30778813361952E-01 1.23770957847492E+01 -3.01430079386235E+00 -1.81419425154476E-01 8.99778252732566E+00 3.24963691640332E+00 3.30778813361952E-01 1.23770957847492E+01 3.01430079386235E+00 -1.81419425154476E-01 1.39953731254212E+01 0.00000000000000E+00 -4.70909142095043E-01 1.73645034382017E+01 0.00000000000000E+00 -5.79571441891828E-01 7.98019120322349E+00 2.13458826150188E+00 3.40230683386718E+00 6.99130399109564E+00 0.00000000000000E+00 2.64737870229603E+00 7.98019120322349E+00 -2.13458826150188E+00 3.40230683386718E+00 Reduced coordinates (xred) 1.90267283755438E-01 1.90267283755438E-01 1.04116602908398E-02 7.12200223550023E-01 1.64068804318522E-01 1.10100171119882E-02 8.56903564779988E-01 3.48467387251857E-01 -6.03856986817402E-03 1.64068804318522E-01 7.12200223550023E-01 1.10100171119882E-02 3.48467387251857E-01 8.56903564779988E-01 -6.03856986817402E-03 6.81485241837437E-01 6.81485241837437E-01 -1.56742738749255E-02 8.45540359583216E-01 8.45540359583216E-01 -1.92911130794409E-02 2.08558838497152E-01 5.68609799066283E-01 1.13246238718809E-01 3.40431830465218E-01 3.40431830465218E-01 8.81183547336139E-02 5.68609799066283E-01 2.08558838497152E-01 1.13246238718809E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58599E-02 5.65507E-03 (free atoms) -1.58598663562756E-02 -0.00000000000000E+00 -2.13860943549792E-03 4.57667933267510E-03 -3.64987088350156E-03 -5.47971929216787E-03 3.78213729914935E-03 1.69909552301629E-03 -6.99084731867316E-04 4.57667933267510E-03 3.64987088350156E-03 -5.47971929216787E-03 3.78213729914935E-03 -1.69909552301629E-03 -6.99084731867316E-04 -6.83947451966556E-03 -0.00000000000000E+00 1.12075422472607E-02 1.12118782873623E-02 -0.00000000000000E+00 -5.52332146529397E-03 2.21555304230689E-03 7.11393267589423E-04 6.60430254492622E-03 -9.66127675968375E-03 -0.00000000000000E+00 -4.39660838825084E-03 2.21555304230689E-03 -7.11393267589423E-04 6.60430254492622E-03 Reduced forces (fred) 1.62853671472712E-01 1.62853671472712E-01 6.42511890874739E-02 -6.86331848762233E-02 -2.53561358073650E-02 1.64629630143469E-01 -2.87628629372841E-02 -4.89092852818765E-02 2.10029117751999E-02 -2.53561358073650E-02 -6.86331848762233E-02 1.64629630143469E-01 -4.89092852818765E-02 -2.87628629372841E-02 2.10029117751999E-02 7.02296924482510E-02 7.02296924482510E-02 -3.36713148357985E-01 -1.15126792507910E-01 -1.15126792507910E-01 1.65939589514100E-01 -1.85323895326289E-02 -2.69674828089113E-02 -1.98415982161859E-01 9.92047698312359E-02 9.92047698312359E-02 1.32089250242791E-01 -2.69674828089113E-02 -1.85323895326289E-02 -1.98415982161859E-01 Scale of Primitive Cell (acell) [bohr] 1.18571452114875E+01 1.18571452114875E+01 3.00434422578495E+01 Real space primitive translations (rprimd) [bohr] 1.02682877531482E+01 -5.92857260574376E+00 0.00000000000000E+00 1.02682877531482E+01 5.92857260574376E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00434422578495E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65786657580164E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18568843514234E+01 1.18568843514234E+01 3.00434422578495E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.71485722014792E-06 0.00000000000000E+00 5.02397946313915E-06 0.00000000000000E+00 -2.40764714353236E-05 0.00000000000000E+00 5.02397946313915E-06 0.00000000000000E+00 -1.11918852133762E-05 Total energy (etotal) [Ha]= -7.66722585304219E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.32459E-03 Relative =-1.72761E-05 --- Iteration: ( 21/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.690685959069 -7.669E+01 3.697E-04 7.249E+00 1.340E-01 1.362E-01 ETOT 2 -76.675489656683 1.520E-02 3.822E-06 1.097E+00 1.154E-01 3.422E-02 ETOT 3 -76.673781393493 1.708E-03 1.042E-04 1.802E-01 3.023E-02 1.651E-02 ETOT 4 -76.673440569579 3.408E-04 1.403E-05 4.854E-02 1.289E-02 1.126E-02 ETOT 5 -76.673408445447 3.212E-05 3.057E-06 7.377E-03 2.277E-03 1.029E-02 ETOT 6 -76.673397146185 1.130E-05 1.905E-06 2.229E-03 1.218E-03 9.119E-03 ETOT 7 -76.673395974727 1.171E-06 7.707E-07 1.433E-03 9.775E-04 8.142E-03 ETOT 8 -76.673403837945 -7.863E-06 6.611E-07 5.345E-04 7.214E-04 8.061E-03 ETOT 9 -76.673415990749 -1.215E-05 3.961E-07 2.345E-04 4.911E-04 8.060E-03 ETOT 10 -76.673425634609 -9.644E-06 3.327E-07 1.481E-04 3.269E-04 8.063E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 3.269E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.31476458E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.56638473E-05 sigma(3 1)= 1.03290114E-05 sigma(3 3)= -3.70866813E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.83763804 2 1.90363 0.87899363 3 1.20000 2.58330627 4 1.90363 0.87899363 5 1.20000 2.58330627 6 1.90363 0.91427632 7 1.20000 2.58188954 8 1.41465 4.67157213 9 1.50737 2.62328022 10 1.41465 4.67157213 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630975104855978 Compensation charge over fine fft grid = 1.631065466385257 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04261 0.00000 -0.00003 0.00017 0.00000 -0.00064 0.00289 0.04261 38.80557 0.00000 -0.00006 0.00008 0.00000 0.01284 -0.05426 0.00000 0.00000 0.07287 0.00000 0.00000 -0.01069 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.07292 -0.00004 0.00000 -0.01087 0.00017 0.00017 0.00008 0.00000 -0.00004 0.07288 0.00000 0.00017 -0.01069 0.00000 0.00000 -0.01069 0.00000 0.00000 19.58480 0.00000 0.00000 -0.00064 0.01284 0.00000 -0.01087 0.00017 0.00000 19.50117 0.03542 0.00289 -0.05426 0.00000 0.00017 -0.01069 0.00000 0.03542 19.54242 Atom # 10 0.64681 -1.86336 -0.00203 0.00189 0.00097 0.01440 -0.01346 -0.00691 -1.86336 5.43778 0.00549 -0.00513 -0.00265 -0.03926 0.03664 0.01893 -0.00203 0.00549 -0.36398 0.00073 0.00162 1.26384 -0.00393 -0.00870 0.00189 -0.00513 0.00073 -0.36287 0.00027 -0.00393 1.25797 -0.00155 0.00097 -0.00265 0.00162 0.00027 -0.36212 -0.00870 -0.00155 1.25398 0.01440 -0.03926 1.26384 -0.00393 -0.00870 -1.84623 0.02028 0.04481 -0.01346 0.03664 -0.00393 1.25797 -0.00155 0.02028 -1.81663 0.00847 -0.00691 0.01893 -0.00870 -0.00155 1.25398 0.04481 0.00847 -1.79607 Augmentation waves occupancies Rhoij: Atom # 1 1.16476 -0.00131 0.00000 0.01767 -0.05983 0.00000 -0.00003 0.00028 -0.00131 0.00000 0.00000 0.00000 0.00029 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.10209 0.00000 0.00000 -0.00151 0.00000 0.00000 0.01767 0.00000 0.00000 0.61741 0.20348 0.00000 -0.00055 -0.00033 -0.05983 0.00029 0.00000 0.20348 0.84905 0.00000 -0.00033 -0.00107 0.00000 0.00000 -0.00151 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00055 -0.00033 0.00000 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00033 -0.00107 0.00000 0.00000 0.00000 Atom # 10 2.00553 0.03318 0.00044 -0.00269 0.01129 0.00993 -0.00908 -0.00398 0.03318 0.00236 0.02867 -0.02536 -0.01330 0.00151 -0.00105 -0.00074 0.00044 0.02867 1.88692 0.02230 0.01600 0.05182 -0.00525 -0.01406 -0.00269 -0.02536 0.02230 1.79727 0.06905 -0.00521 0.03555 0.00080 0.01129 -0.01330 0.01600 0.06905 1.82268 -0.01419 0.00080 0.03183 0.00993 0.00151 0.05182 -0.00521 -0.01419 0.00191 -0.00037 -0.00072 -0.00908 -0.00105 -0.00525 0.03555 0.00080 -0.00037 0.00104 0.00012 -0.00398 -0.00074 -0.01406 0.00080 0.03183 -0.00072 0.00012 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.84184677645866E+00 0.00000000000000E+00 2.93875773283522E-01 8.99358323070850E+00 -3.24358076874269E+00 3.01397298779522E-01 1.23757463879617E+01 -3.00038111330083E+00 -2.10494663255703E-01 8.99358323070850E+00 3.24358076874269E+00 3.01397298779522E-01 1.23757463879617E+01 3.00038111330083E+00 -2.10494663255703E-01 1.39749639392832E+01 0.00000000000000E+00 -4.02581004733971E-01 1.73628390422210E+01 0.00000000000000E+00 -5.84474543631654E-01 8.04691136626926E+00 2.12047939221813E+00 3.42289104724648E+00 6.99401966174270E+00 0.00000000000000E+00 2.68196302640880E+00 8.04691136626926E+00 -2.12047939221813E+00 3.42289104724648E+00 Reduced coordinates (xred) 1.87004132691757E-01 1.87004132691757E-01 9.77807321038420E-03 7.11221587302887E-01 1.64314231645132E-01 1.00283355104436E-02 8.55347134748990E-01 3.49446213010295E-01 -7.00374925334086E-03 1.64314231645132E-01 7.11221587302887E-01 1.00283355104436E-02 3.49446213010295E-01 8.55347134748990E-01 -7.00374925334086E-03 6.80239520971522E-01 6.80239520971522E-01 -1.33950018860555E-02 8.45146317664978E-01 8.45146317664978E-01 -1.94471113197974E-02 2.12918734923405E-01 5.70457473684124E-01 1.13889208617597E-01 3.40437986462046E-01 3.40437986462046E-01 8.92364502414030E-02 5.70457473684124E-01 2.12918734923405E-01 1.13889208617597E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.06263E-03 2.82665E-03 (free atoms) -3.99811955859324E-03 4.33680868994202E-20 2.87076051633363E-03 2.11868603442161E-03 -2.14020215000823E-03 -1.12686114589373E-03 -5.71834271896507E-04 -2.48337216510088E-03 1.30337437602770E-04 2.11868603442161E-03 2.14020215000823E-03 -1.12686114589373E-03 -5.71834271896507E-04 2.48337216510088E-03 1.30337437602770E-04 2.88316437197949E-03 4.33680868994202E-20 6.60219212883088E-03 8.06262523934669E-03 4.33680868994202E-20 -4.97170549582450E-03 -3.44363211084093E-03 3.25331014885936E-04 -2.11116376436741E-06 -3.15410935610130E-03 4.33680868994202E-20 -2.50397740522935E-03 -3.44363211084093E-03 -3.25331014885936E-04 -2.11116376436741E-06 Reduced forces (fred) 4.10690462210166E-02 4.10690462210166E-02 -8.62794692264529E-02 -3.44563777512115E-02 -9.07029192451954E-03 3.38673257509456E-02 -8.85437130302107E-03 2.06022381684843E-02 -3.91723547565890E-03 -9.07029192451954E-03 -3.44563777512115E-02 3.38673257509456E-02 2.06022381684843E-02 -8.85437130302107E-03 -3.91723547565890E-03 -2.96161255611067E-02 -2.96161255611067E-02 -1.98426037060764E-01 -8.28200167015447E-02 -8.28200167015447E-02 1.49422464496556E-01 3.73027637837763E-02 3.34438380902631E-02 6.34501164424444E-05 3.23992969778631E-02 3.23992969778631E-02 7.52559610072022E-02 3.34438380902631E-02 3.73027637837763E-02 6.34501164424444E-05 Scale of Primitive Cell (acell) [bohr] 1.18615364565419E+01 1.18615364565419E+01 3.00545687233584E+01 Real space primitive translations (rprimd) [bohr] 1.02720905713653E+01 -5.93076822827093E+00 0.00000000000000E+00 1.02720905713653E+01 5.93076822827093E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00545687233584E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66193210869473E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18612754998693E+01 1.18612754998693E+01 3.00545687233584E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.31476457960034E-05 0.00000000000000E+00 1.03290114115101E-05 0.00000000000000E+00 -6.56638473300407E-05 0.00000000000000E+00 1.03290114115101E-05 0.00000000000000E+00 -3.70866813085257E-05 Total energy (etotal) [Ha]= -7.66734256346093E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16710E-03 Relative =-1.52219E-05 --- Iteration: ( 22/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676726654086 -7.668E+01 2.048E-05 8.291E-01 8.015E-02 8.512E-02 ETOT 2 -76.674273488152 2.453E-03 2.105E-06 5.973E-02 6.318E-02 2.194E-02 ETOT 3 -76.674057984183 2.155E-04 9.893E-06 1.231E-02 1.155E-02 1.069E-02 ETOT 4 -76.674010633473 4.735E-05 4.375E-06 4.040E-03 4.747E-03 7.850E-03 ETOT 5 -76.674006083097 4.550E-06 1.148E-06 1.112E-03 1.009E-03 7.540E-03 ETOT 6 -76.673993236185 1.285E-05 1.705E-06 3.859E-04 6.612E-04 6.891E-03 ETOT 7 -76.673989300548 3.936E-06 6.943E-07 2.377E-04 9.762E-04 6.177E-03 ETOT 8 -76.673990392227 -1.092E-06 6.795E-07 1.418E-04 3.015E-04 5.948E-03 ETOT 9 -76.673995983483 -5.591E-06 4.060E-07 5.718E-05 4.023E-04 5.866E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.023E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.80457365E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.56061716E-05 sigma(3 1)= 9.00127494E-06 sigma(3 3)= 1.06898059E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.84339342 2 1.90363 0.87960701 3 1.20000 2.58622653 4 1.90363 0.87960701 5 1.20000 2.58622653 6 1.90363 0.90949849 7 1.20000 2.56978929 8 1.41465 4.66883072 9 1.50737 2.62630779 10 1.41465 4.66883072 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630809638203877 Compensation charge over fine fft grid = 1.630787739447457 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04359 0.00000 -0.00003 0.00017 0.00000 -0.00069 0.00280 0.04359 38.79276 0.00000 -0.00007 0.00007 0.00000 0.01399 -0.05237 0.00000 0.00000 0.07287 0.00000 0.00000 -0.00927 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.07293 -0.00004 0.00000 -0.00946 0.00018 0.00017 0.00007 0.00000 -0.00004 0.07289 0.00000 0.00018 -0.00928 0.00000 0.00000 -0.00927 0.00000 0.00000 19.53258 0.00000 0.00000 -0.00069 0.01399 0.00000 -0.00946 0.00018 0.00000 19.44932 0.03613 0.00280 -0.05237 0.00000 0.00018 -0.00928 0.00000 0.03613 19.49023 Atom # 10 0.64712 -1.86439 -0.00200 0.00191 0.00096 0.01423 -0.01354 -0.00685 -1.86439 5.44116 0.00543 -0.00516 -0.00263 -0.03880 0.03688 0.01878 -0.00200 0.00543 -0.36453 0.00073 0.00162 1.26680 -0.00392 -0.00873 0.00191 -0.00516 0.00073 -0.36344 0.00027 -0.00392 1.26105 -0.00155 0.00096 -0.00263 0.00162 0.00027 -0.36271 -0.00873 -0.00155 1.25715 0.01423 -0.03880 1.26680 -0.00392 -0.00873 -1.86195 0.02024 0.04500 -0.01354 0.03688 -0.00392 1.26105 -0.00155 0.02024 -1.83289 0.00847 -0.00685 0.01878 -0.00873 -0.00155 1.25715 0.04500 0.00847 -1.81280 Augmentation waves occupancies Rhoij: Atom # 1 1.16629 -0.00134 0.00000 0.01984 -0.05784 0.00000 -0.00004 0.00027 -0.00134 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00000 1.10986 0.00000 0.00000 -0.00153 0.00000 0.00000 0.01984 0.00000 0.00000 0.62349 0.20936 0.00000 -0.00056 -0.00034 -0.05784 0.00028 0.00000 0.20936 0.85555 0.00000 -0.00034 -0.00109 0.00000 0.00000 -0.00153 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00056 -0.00034 0.00000 0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00034 -0.00109 0.00000 0.00000 0.00000 Atom # 10 2.00523 0.03315 -0.00010 -0.00222 0.01175 0.00977 -0.00911 -0.00391 0.03315 0.00235 0.02832 -0.02549 -0.01318 0.00150 -0.00106 -0.00073 -0.00010 0.02832 1.88499 0.02317 0.01720 0.05156 -0.00524 -0.01409 -0.00222 -0.02549 0.02317 1.79742 0.06805 -0.00520 0.03553 0.00079 0.01175 -0.01318 0.01720 0.06805 1.82238 -0.01422 0.00079 0.03197 0.00977 0.00150 0.05156 -0.00520 -0.01422 0.00190 -0.00037 -0.00072 -0.00911 -0.00106 -0.00524 0.03553 0.00079 -0.00037 0.00104 0.00012 -0.00391 -0.00073 -0.01409 0.00079 0.03197 -0.00072 0.00012 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.83497910812944E+00 0.00000000000000E+00 2.99564209987522E-01 9.00219578614981E+00 -3.24497469900028E+00 3.12768953264840E-01 1.23813506165425E+01 -2.99904942296005E+00 -2.12475407173511E-01 9.00219578614981E+00 3.24497469900028E+00 3.12768953264841E-01 1.23813506165425E+01 2.99904942296006E+00 -2.12475407173512E-01 1.39838796762416E+01 0.00000000000000E+00 -3.90323434708414E-01 1.73812645516989E+01 0.00000000000000E+00 -6.08549212537135E-01 8.02944364968364E+00 2.11920427396036E+00 3.42032938242703E+00 6.96774568016750E+00 0.00000000000000E+00 2.67333502819934E+00 8.02944364968364E+00 -2.11920427396037E+00 3.42032938242703E+00 Reduced coordinates (xred) 1.86692583568059E-01 1.86692583568059E-01 9.96855763521768E-03 7.11845026046740E-01 1.64635988172684E-01 1.04079700884733E-02 8.55611865359191E-01 3.49873885405045E-01 -7.07051534148128E-03 1.64635988172684E-01 7.11845026046740E-01 1.04079700884733E-02 3.49873885405045E-01 8.55611865359191E-01 -7.07051534148129E-03 6.80756413908032E-01 6.80756413908032E-01 -1.29887400615348E-02 8.46146248347971E-01 8.46146248347971E-01 -2.02506097083342E-02 2.12201829483770E-01 5.69569094063584E-01 1.13817837523289E-01 3.39200398750059E-01 3.39200398750059E-01 8.89602075894228E-02 5.69569094063584E-01 2.12201829483770E-01 1.13817837523289E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.86592E-03 2.46362E-03 (free atoms) -3.65466950632722E-03 -0.00000000000000E+00 2.61868833334975E-03 1.56638065142957E-03 -2.06319317786445E-03 -6.84412426079818E-04 -1.05351816334996E-03 -1.74335146182690E-03 6.41471553650099E-04 1.56638065142957E-03 2.06319317786445E-03 -6.84412426079818E-04 -1.05351816334996E-03 1.74335146182690E-03 6.41471553650099E-04 4.74087052682613E-03 -0.00000000000000E+00 5.54534965815279E-03 5.86592350405190E-03 -0.00000000000000E+00 -3.42119000036129E-03 -3.96994374227190E-03 3.13530620941244E-04 -1.68254989335289E-03 -3.79620161662439E-05 -0.00000000000000E+00 -1.29186645957604E-03 -3.96994374227190E-03 -3.13530620941244E-04 -1.68254989335289E-03 Reduced forces (fred) 3.75365237761929E-02 3.75365237761929E-02 -7.86939626061888E-02 -2.83228744011665E-02 -3.85321400472749E-03 2.05672149599571E-02 4.82361774516073E-04 2.11586700718783E-02 -1.92768027462444E-02 -3.85321400472749E-03 -2.83228744011665E-02 2.05672149599571E-02 2.11586700718783E-02 4.82361774516073E-04 -1.92768027462444E-02 -4.86927200782374E-02 -4.86927200782374E-02 -1.66642793294422E-01 -6.02479585905021E-02 -6.02479585905021E-02 1.02809866500116E-01 4.26339058053083E-02 3.89154038731441E-02 5.05621523204285E-02 3.89901773593875E-04 3.89901773593875E-04 3.88217603322130E-02 3.89154038731441E-02 4.26339058053083E-02 5.05621523204285E-02 Scale of Primitive Cell (acell) [bohr] 1.18600917543586E+01 1.18600917543586E+01 3.00509081603941E+01 Real space primitive translations (rprimd) [bohr] 1.02708394592745E+01 -5.93004587717928E+00 0.00000000000000E+00 1.02708394592745E+01 5.93004587717928E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00509081603941E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66059423218896E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18598308294698E+01 1.18598308294698E+01 3.00509081603941E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.80457364823460E-05 0.00000000000000E+00 9.00127493607229E-06 0.00000000000000E+00 -1.56061715828387E-05 0.00000000000000E+00 9.00127493607229E-06 0.00000000000000E+00 1.06898059362770E-05 Total energy (etotal) [Ha]= -7.66739959834831E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.70349E-04 Relative =-7.43865E-06 --- Iteration: ( 23/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -78.746752714884 -7.875E+01 7.398E+04 7.865E+02 1.948E+00 1.951E+00 ETOT 2 -76.916627145224 1.830E+00 2.490E+02 1.101E+02 1.558E+00 4.058E-01 ETOT 3 -76.687249936394 2.294E-01 3.699E+02 2.166E+01 3.421E-01 2.678E-01 ETOT 4 -76.607759904682 7.949E-02 3.860E+00 3.008E+00 3.855E+02 3.856E+02 ETOT 5 -76.598249536076 9.510E-03 1.594E+00 1.644E+00 1.580E+03 1.580E+03 ETOT 6 -76.587480649723 1.077E-02 4.533E-02 5.285E-01 1.053E+03 5.263E+02 ETOT 7 -76.579783193713 7.697E-03 9.560E-03 1.806E-01 5.101E+02 1.223E+02 ETOT 8 -76.575384582876 4.399E-03 2.789E-04 1.143E-01 6.947E+01 5.283E+01 ETOT 9 -76.570821247451 4.563E-03 9.049E-06 4.896E-02 5.270E+01 3.193E+01 ETOT 10 -76.569333955503 1.487E-03 2.654E-06 3.604E-02 2.906E+01 2.870E+00 ETOT 11 -76.566597473848 2.736E-03 4.558E-06 1.862E-02 2.852E+00 2.229E-01 ETOT 12 -76.565181943263 1.416E-03 1.764E-06 1.016E-02 4.644E-03 2.223E-01 ETOT 13 -76.564456503512 7.254E-04 5.518E-07 5.355E-03 2.676E-03 2.220E-01 ETOT 14 -76.564204513475 2.520E-04 2.849E-07 2.655E-03 1.630E-03 2.219E-01 ETOT 15 -76.564231506069 -2.699E-05 2.645E-07 1.195E-03 1.692E-03 2.217E-01 ETOT 16 -76.564373010492 -1.415E-04 1.221E-07 5.527E-04 8.387E-04 2.216E-01 ETOT 17 -76.564550983167 -1.780E-04 8.227E-08 1.941E-04 5.272E-04 2.216E-01 ETOT 18 -76.564667696760 -1.167E-04 3.859E-08 6.444E-05 3.445E-04 2.216E-01 ETOT 19 -76.564724527754 -5.683E-05 1.923E-08 1.880E-05 1.662E-04 2.216E-01 At SCF step 19, forces are converged : for the second time, max diff in force= 1.662E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.13302434E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.92952489E-05 sigma(3 1)= -1.12576401E-04 sigma(3 3)= 6.44174718E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 1.17014935 2 1.90363 0.85648701 3 1.20000 2.60297708 4 1.90363 0.85648701 5 1.20000 2.60297708 6 1.90363 0.82334439 7 1.20000 2.49760901 8 1.41465 4.61821768 9 1.50737 2.63890267 10 1.41465 4.61821768 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.595687036745274 Compensation charge over fine fft grid = 1.595706205607955 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33848 0.03930 0.00000 0.00024 0.00040 0.00000 -0.00293 -0.00211 0.03930 38.54437 0.00000 -0.00160 -0.00202 0.00000 0.08805 0.07925 0.00000 0.00000 0.07354 0.00000 0.00000 -0.02156 0.00000 0.00000 0.00024 -0.00160 0.00000 0.07365 0.00004 0.00000 -0.02247 -0.00026 0.00040 -0.00202 0.00000 0.00004 0.07371 0.00000 -0.00026 -0.02287 0.00000 0.00000 -0.02156 0.00000 0.00000 19.74725 0.00000 0.00000 -0.00293 0.08805 0.00000 -0.02247 -0.00026 0.00000 19.69064 0.06824 -0.00211 0.07925 0.00000 -0.00026 -0.02287 0.00000 0.06824 19.74489 Atom # 10 0.64732 -1.86498 -0.00144 0.00199 0.00038 0.01025 -0.01415 -0.00269 -1.86498 5.44304 0.00393 -0.00541 -0.00105 -0.02811 0.03877 0.00747 -0.00144 0.00393 -0.36363 0.00083 0.00149 1.26238 -0.00454 -0.00811 0.00199 -0.00541 0.00083 -0.36295 0.00025 -0.00454 1.25874 -0.00140 0.00038 -0.00105 0.00149 0.00025 -0.36283 -0.00811 -0.00140 1.25811 0.01025 -0.02811 1.26238 -0.00454 -0.00811 -1.84098 0.02376 0.04208 -0.01415 0.03877 -0.00454 1.25874 -0.00140 0.02376 -1.82229 0.00734 -0.00269 0.00747 -0.00811 -0.00140 1.25811 0.04208 0.00734 -1.81928 Augmentation waves occupancies Rhoij: Atom # 1 1.32722 -0.00264 0.00000 0.22264 0.23657 0.00000 -0.00040 -0.00036 -0.00264 0.00001 0.00000 -0.00044 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 1.31546 0.00000 0.00000 -0.00217 0.00000 0.00000 0.22264 -0.00044 0.00000 0.96509 0.52896 0.00000 -0.00121 -0.00088 0.23657 -0.00044 0.00000 0.52896 1.39138 0.00000 -0.00088 -0.00210 0.00000 0.00000 -0.00217 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 -0.00121 -0.00088 0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00088 -0.00210 0.00000 0.00000 0.00000 Atom # 10 1.99279 0.02990 -0.01666 0.01701 0.01562 0.00572 -0.00829 -0.00075 0.02990 0.00200 0.02010 -0.02677 -0.00535 0.00106 -0.00101 -0.00044 -0.01666 0.02010 1.81705 0.04902 0.04528 0.04336 -0.00609 -0.01242 0.01701 -0.02677 0.04902 1.78694 0.03296 -0.00610 0.03306 0.00042 0.01562 -0.00535 0.04528 0.03296 1.77858 -0.01253 0.00042 0.03330 0.00572 0.00106 0.04336 -0.00610 -0.01253 0.00148 -0.00037 -0.00061 -0.00829 -0.00101 -0.00609 0.03306 0.00042 -0.00037 0.00094 0.00007 -0.00075 -0.00044 -0.01242 0.00042 0.03330 -0.00061 0.00007 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.67287490606885E+00 0.00000000000000E+00 5.18244958911798E-01 9.24463923670627E+00 -3.25035638929488E+00 6.56171075803945E-01 1.25391453834142E+01 -2.92832921882014E+00 -1.60996068960603E-01 9.24463923670627E+00 3.25035638929488E+00 6.56171075803945E-01 1.25391453834142E+01 2.92832921882014E+00 -1.60996068960603E-01 1.43193564292800E+01 0.00000000000000E+00 -4.43854798171514E-02 1.79177084264101E+01 0.00000000000000E+00 -1.29585692410430E+00 7.34097600675507E+00 2.13118408873026E+00 3.27151497100969E+00 6.17150008398065E+00 0.00000000000000E+00 2.24471686715596E+00 7.34097600675507E+00 -2.13118408873026E+00 3.27151497100969E+00 Reduced coordinates (xred) 1.79982447154137E-01 1.79982447154137E-01 1.73595089906657E-02 7.28885451714807E-01 1.77147470958522E-01 2.19795822302866E-02 8.62995077143679E-01 3.65920216213753E-01 -5.39284108513457E-03 1.77147470958522E-01 7.28885451714807E-01 2.19795822302866E-02 3.65920216213753E-01 8.62995077143679E-01 -5.39284108513457E-03 7.01693599081107E-01 7.01693599081107E-01 -1.48676822165092E-03 8.78024188803976E-01 8.78024188803976E-01 -4.34069633245260E-02 1.78849997004410E-01 5.40611928590947E-01 1.09585038070782E-01 3.02422956439774E-01 3.02422956439774E-01 7.51906641189823E-02 5.40611928590947E-01 1.78849997004410E-01 1.09585038070782E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.21569E-01 6.27184E-02 (free atoms) -1.47613016827662E-01 -0.00000000000000E+00 -1.19754200204131E-01 -2.11444256122714E-02 -1.52944356610106E-02 -2.34633931735721E-02 -1.58461930372097E-02 2.90931292857421E-02 1.04450599271553E-02 -2.11444256122714E-02 1.52944356610106E-02 -2.34633931735721E-02 -1.58461930372097E-02 -2.90931292857421E-02 1.04450599271553E-02 2.93084820264066E-02 -0.00000000000000E+00 -2.36489533016258E-02 -2.27747044553358E-02 -0.00000000000000E+00 5.99429737123261E-02 -3.25419374705561E-03 -1.95160111580562E-03 -1.88077167888297E-02 2.21568864049665E-01 -0.00000000000000E+00 1.47112279863924E-01 -3.25419374705561E-03 1.95160111580562E-03 -1.88077167888297E-02 Reduced forces (fred) 1.50615838902093E+00 1.50615838902093E+00 3.57510172653363E+00 1.25644163096256E-01 3.05846970969960E-01 7.00468270024668E-01 3.33076654127269E-01 -9.70576055759093E-03 -3.11823315722266E-01 3.05846970969960E-01 1.25644163096256E-01 7.00468270024668E-01 -9.70576055759093E-03 3.33076654127269E-01 -3.11823315722266E-01 -2.99046906717438E-01 -2.99046906717438E-01 7.06007919849473E-01 2.32379995410055E-01 2.32379995410055E-01 -1.78951743193309E+00 2.17068002707465E-02 4.47010452832748E-02 5.61479268779596E-01 -2.26076135090346E+00 -2.26076135090346E+00 -4.39184066061401E+00 4.47010452832748E-02 2.17068002707465E-02 5.61479268779596E-01 Scale of Primitive Cell (acell) [bohr] 1.17822462932115E+01 1.17822462932115E+01 2.98536645933051E+01 Real space primitive translations (rprimd) [bohr] 1.02034252899212E+01 -5.89112314660577E+00 0.00000000000000E+00 1.02034252899212E+01 5.89112314660577E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.98536645933051E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.58898575826827E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.17819870809417E+01 1.17819870809417E+01 2.98536645933051E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.13302433618981E-05 0.00000000000000E+00 -1.12576400657824E-04 0.00000000000000E+00 -2.92952488607467E-05 0.00000000000000E+00 -1.12576400657824E-04 0.00000000000000E+00 6.44174718213715E-07 Total energy (etotal) [Ha]= -7.65647245277544E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.09271E-01 Relative = 1.42616E-03 --- Iteration: ( 24/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -78.346073578109 -7.835E+01 2.370E-01 5.496E+02 1.546E+00 1.606E+00 ETOT 2 -76.893259809526 1.453E+00 1.247E-02 8.206E+01 3.171E+02 3.160E+02 ETOT 3 -76.736233030393 1.570E-01 7.611E-03 8.802E+00 1.093E+02 3.175E+02 ETOT 4 -76.706593147126 2.964E-02 3.652E-03 2.784E+00 1.231E+02 1.944E+02 ETOT 5 -76.698778560160 7.815E-03 1.366E-03 1.225E+00 1.906E+02 3.869E+00 ETOT 6 -76.691312682109 7.466E-03 5.359E-04 4.958E-01 3.890E+00 3.257E-02 ETOT 7 -76.688633159439 2.680E-03 3.844E-04 1.469E-01 8.383E-03 3.505E-02 ETOT 8 -76.685403955550 3.229E-03 6.485E-04 6.956E-02 4.359E-03 3.297E-02 ETOT 9 -76.682223794942 3.180E-03 4.424E-04 4.297E-02 8.868E-03 2.410E-02 ETOT 10 -76.679902317785 2.321E-03 1.019E-03 2.060E-02 7.470E-03 1.663E-02 ETOT 11 -76.677998042401 1.904E-03 1.253E-03 1.193E-02 4.542E-03 1.209E-02 ETOT 12 -76.676751635484 1.246E-03 1.074E-03 6.834E-03 3.187E-03 8.899E-03 ETOT 13 -76.676050840999 7.008E-04 1.766E-04 4.093E-03 1.751E-03 7.914E-03 ETOT 14 -76.675471498847 5.793E-04 3.268E-05 1.864E-03 2.077E-03 8.148E-03 ETOT 15 -76.675251919843 2.196E-04 1.736E-05 9.180E-04 1.433E-03 8.121E-03 ETOT 16 -76.675150438427 1.015E-04 1.330E-05 3.737E-04 7.692E-04 7.918E-03 ETOT 17 -76.675136658119 1.378E-05 8.199E-06 2.147E-04 1.858E-04 7.946E-03 ETOT 18 -76.675139912103 -3.254E-06 5.424E-06 9.826E-05 1.504E-04 8.072E-03 At SCF step 18, forces are converged : for the second time, max diff in force= 1.504E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.60002061E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.83358970E-05 sigma(3 1)= 6.49911797E-06 sigma(3 3)= -2.93914036E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86032486 2 1.90363 0.88575072 3 1.20000 2.58915476 4 1.90363 0.88575072 5 1.20000 2.58915476 6 1.90363 0.89028170 7 1.20000 2.60938570 8 1.41465 4.66456596 9 1.50737 2.59926810 10 1.41465 4.66456596 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630839816324523 Compensation charge over fine fft grid = 1.630837584111730 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04203 0.00000 -0.00003 0.00014 0.00000 -0.00071 0.00270 0.04203 38.79532 0.00000 -0.00007 0.00013 0.00000 0.01450 -0.05167 0.00000 0.00000 0.07292 0.00000 0.00000 -0.01161 0.00000 0.00000 -0.00003 -0.00007 0.00000 0.07297 -0.00004 0.00000 -0.01181 0.00019 0.00014 0.00013 0.00000 -0.00004 0.07294 0.00000 0.00019 -0.01165 0.00000 0.00000 -0.01161 0.00000 0.00000 19.60297 0.00000 0.00000 -0.00071 0.01450 0.00000 -0.01181 0.00019 0.00000 19.51590 0.03675 0.00270 -0.05167 0.00000 0.00019 -0.01165 0.00000 0.03675 19.55542 Atom # 10 0.64681 -1.86336 -0.00197 0.00191 0.00090 0.01398 -0.01359 -0.00641 -1.86336 5.43777 0.00534 -0.00518 -0.00246 -0.03815 0.03700 0.01758 -0.00197 0.00534 -0.36396 0.00072 0.00160 1.26376 -0.00391 -0.00862 0.00191 -0.00518 0.00072 -0.36286 0.00028 -0.00391 1.25795 -0.00163 0.00090 -0.00246 0.00160 0.00028 -0.36216 -0.00862 -0.00163 1.25419 0.01398 -0.03815 1.26376 -0.00391 -0.00862 -1.84596 0.02021 0.04442 -0.01359 0.03700 -0.00391 1.25795 -0.00163 0.02021 -1.81652 0.00883 -0.00641 0.01758 -0.00862 -0.00163 1.25419 0.04442 0.00883 -1.79719 Augmentation waves occupancies Rhoij: Atom # 1 1.17156 -0.00140 0.00000 0.02111 -0.06184 0.00000 -0.00004 0.00027 -0.00140 0.00000 0.00000 0.00001 0.00028 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.15151 0.00000 0.00000 -0.00161 0.00000 0.00000 0.02111 0.00001 0.00000 0.62991 0.21771 0.00000 -0.00058 -0.00035 -0.06184 0.00028 0.00000 0.21771 0.86016 0.00000 -0.00035 -0.00111 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00058 -0.00035 0.00000 0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00035 -0.00111 0.00000 0.00000 0.00000 Atom # 10 2.00418 0.03310 -0.00307 -0.00252 0.01242 0.00941 -0.00913 -0.00357 0.03310 0.00233 0.02785 -0.02551 -0.01235 0.00147 -0.00106 -0.00070 -0.00307 0.02785 1.87719 0.02589 0.01899 0.05123 -0.00520 -0.01389 -0.00252 -0.02551 0.02589 1.80248 0.06465 -0.00514 0.03547 0.00064 0.01242 -0.01235 0.01899 0.06465 1.82260 -0.01400 0.00064 0.03204 0.00941 0.00147 0.05123 -0.00514 -0.01400 0.00188 -0.00037 -0.00071 -0.00913 -0.00106 -0.00520 0.03547 0.00064 -0.00037 0.00104 0.00010 -0.00357 -0.00070 -0.01389 0.00064 0.03204 -0.00071 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.77555051848853E+00 0.00000000000000E+00 3.17346956891343E-01 9.01743389064079E+00 -3.23644386199637E+00 3.25254735997634E-01 1.23871356141093E+01 -2.98461664179028E+00 -2.06931924724184E-01 9.01743389064079E+00 3.23644386199637E+00 3.25254735997633E-01 1.23871356141093E+01 2.98461664179027E+00 -2.06931924724184E-01 1.40300460790190E+01 0.00000000000000E+00 -3.01848684821969E-01 1.74490488345145E+01 0.00000000000000E+00 -6.71883883026445E-01 7.97847372515776E+00 2.12928997889139E+00 3.39608436094154E+00 6.91573631760811E+00 -1.77635683940025E-15 2.63772157533152E+00 7.97847372515775E+00 -2.12928997889138E+00 3.39608436094154E+00 Reduced coordinates (xred) 1.83903997279292E-01 1.83903997279292E-01 1.05663150783281E-02 7.12272237060216E-01 1.66191515216356E-01 1.08296107671394E-02 8.55162439109464E-01 3.51572177800039E-01 -6.88996024357417E-03 1.66191515216356E-01 7.12272237060216E-01 1.08296107671394E-02 3.51572177800040E-01 8.55162439109464E-01 -6.88996024357416E-03 6.83392141969585E-01 6.83392141969585E-01 -1.00502879909446E-02 8.49928987488007E-01 8.49928987488007E-01 -2.23708992632272E-02 2.08988885971630E-01 5.68261055756978E-01 1.13075284356916E-01 3.36859895453565E-01 3.36859895453565E-01 8.78250024102153E-02 5.68261055756977E-01 2.08988885971630E-01 1.13075284356917E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.07161E-03 2.57231E-03 (free atoms) 2.16350875629776E-03 -0.00000000000000E+00 2.70674309850851E-03 8.83791275045138E-04 -1.65982785888572E-03 -3.40912606758369E-03 -6.56940765256345E-04 1.43944075423465E-03 2.28149434947217E-03 8.83791275045138E-04 1.65982785888572E-03 -3.40912606758369E-03 -6.56940765256345E-04 -1.43944075423465E-03 2.28149434947217E-03 8.07160535049625E-03 -0.00000000000000E+00 -2.26514596861044E-04 -3.70583378780525E-03 -0.00000000000000E+00 -3.65380202619681E-04 -4.34854090779079E-03 -2.57421801924285E-03 1.17790457471422E-03 1.71410047701524E-03 -0.00000000000000E+00 -2.21539401223320E-03 -4.34854090779079E-03 2.57421801924285E-03 1.17790457471422E-03 Reduced forces (fred) -2.22084259380975E-02 -2.22084259380975E-02 -8.12938738841998E-02 -1.89093839436445E-02 7.65142077793260E-04 1.02389127636900E-01 1.52745994570518E-02 -1.78760035113768E-03 -6.85220233925063E-02 7.65142077793260E-04 -1.89093839436445E-02 1.02389127636900E-01 -1.78760035113768E-03 1.52745994570518E-02 -6.85220233925063E-02 -8.28550608386708E-02 -8.28550608386708E-02 6.80310188295993E-03 3.80403984850087E-02 3.80403984850087E-02 1.09737684850531E-02 2.93812317918431E-02 5.98943474341167E-02 -3.53769908925616E-02 -1.75952481742632E-02 -1.75952481742632E-02 6.65367768125226E-02 5.98943474341167E-02 2.93812317918431E-02 -3.53769908925616E-02 Scale of Primitive Cell (acell) [bohr] 1.18533532957120E+01 1.18533532957120E+01 3.00338343631484E+01 Real space primitive translations (rprimd) [bohr] 1.02650039540866E+01 -5.92667664785602E+00 0.00000000000000E+00 1.02650039540866E+01 5.92667664785602E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00338343631484E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65435834010011E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18530925190710E+01 1.18530925190710E+01 3.00338343631484E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.60002061155616E-05 0.00000000000000E+00 6.49911797010352E-06 0.00000000000000E+00 -5.83358970147381E-05 0.00000000000000E+00 6.49911797010352E-06 0.00000000000000E+00 -2.93914036257637E-05 Total energy (etotal) [Ha]= -7.66751399121029E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.10415E-01 Relative =-1.44108E-03 --- Iteration: ( 25/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679569325201 -7.668E+01 2.892E-05 1.402E+00 7.541E-02 7.882E-02 ETOT 2 -76.675985709430 3.584E-03 3.976E-06 2.050E-01 7.292E-02 1.691E-02 ETOT 3 -76.675605187641 3.805E-04 2.294E-05 2.549E-02 1.040E-02 1.221E-02 ETOT 4 -76.675517462476 8.773E-05 3.234E-06 9.367E-03 6.647E-03 5.638E-03 ETOT 5 -76.675503396879 1.407E-05 4.630E-07 1.338E-03 1.721E-03 4.692E-03 ETOT 6 -76.675486489401 1.691E-05 3.738E-07 6.325E-04 1.296E-03 4.189E-03 ETOT 7 -76.675481496696 4.993E-06 2.667E-07 4.475E-04 6.986E-04 4.337E-03 ETOT 8 -76.675482188011 -6.913E-07 6.644E-08 1.207E-04 5.018E-04 4.529E-03 ETOT 9 -76.675486260919 -4.073E-06 4.499E-08 5.341E-05 3.732E-04 4.502E-03 ETOT 10 -76.675493618203 -7.357E-06 4.081E-08 2.863E-05 4.142E-04 4.479E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 4.142E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10430294E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.64152337E-05 sigma(3 1)= 4.86723762E-06 sigma(3 3)= 1.96109445E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86142426 2 1.90363 0.88542719 3 1.20000 2.59049949 4 1.90363 0.88542719 5 1.20000 2.59049949 6 1.90363 0.89819104 7 1.20000 2.59949719 8 1.41465 4.66384997 9 1.50737 2.60705200 10 1.41465 4.66384997 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630392289980225 Compensation charge over fine fft grid = 1.630385495730122 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04260 0.00000 -0.00003 0.00015 0.00000 -0.00082 0.00261 0.04260 38.78838 0.00000 -0.00009 0.00010 0.00000 0.01687 -0.04963 0.00000 0.00000 0.07292 0.00000 0.00000 -0.01077 0.00000 0.00000 -0.00003 -0.00009 0.00000 0.07298 -0.00004 0.00000 -0.01099 0.00019 0.00015 0.00010 0.00000 -0.00004 0.07294 0.00000 0.00019 -0.01082 0.00000 0.00000 -0.01077 0.00000 0.00000 19.57283 0.00000 0.00000 -0.00082 0.01687 0.00000 -0.01099 0.00019 0.00000 19.48624 0.03727 0.00261 -0.04963 0.00000 0.00019 -0.01082 0.00000 0.03727 19.52661 Atom # 10 0.64695 -1.86383 -0.00198 0.00192 0.00087 0.01405 -0.01368 -0.00622 -1.86383 5.43930 0.00536 -0.00521 -0.00239 -0.03834 0.03726 0.01707 -0.00198 0.00536 -0.36415 0.00076 0.00157 1.26482 -0.00411 -0.00845 0.00192 -0.00521 0.00076 -0.36304 0.00029 -0.00411 1.25895 -0.00165 0.00087 -0.00239 0.00157 0.00029 -0.36234 -0.00845 -0.00165 1.25516 0.01405 -0.03834 1.26482 -0.00411 -0.00845 -1.85172 0.02126 0.04355 -0.01368 0.03726 -0.00411 1.25895 -0.00165 0.02126 -1.82192 0.00894 -0.00622 0.01707 -0.00845 -0.00165 1.25516 0.04355 0.00894 -1.80250 Augmentation waves occupancies Rhoij: Atom # 1 1.17359 -0.00141 0.00000 0.02514 -0.05806 0.00000 -0.00004 0.00026 -0.00141 0.00000 0.00000 0.00001 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00000 1.15021 0.00000 0.00000 -0.00161 0.00000 0.00000 0.02514 0.00001 0.00000 0.63109 0.22216 0.00000 -0.00058 -0.00035 -0.05806 0.00028 0.00000 0.22216 0.86675 0.00000 -0.00035 -0.00112 0.00000 0.00000 -0.00161 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00058 -0.00035 0.00000 0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00035 -0.00112 0.00000 0.00000 0.00000 Atom # 10 2.00389 0.03284 -0.00304 -0.00099 0.01190 0.00945 -0.00912 -0.00346 0.03284 0.00232 0.02800 -0.02577 -0.01196 0.00147 -0.00107 -0.00069 -0.00304 0.02800 1.87507 0.02556 0.01875 0.05120 -0.00553 -0.01365 -0.00099 -0.02577 0.02556 1.80106 0.06636 -0.00548 0.03541 0.00067 0.01190 -0.01196 0.01875 0.06636 1.81846 -0.01376 0.00066 0.03169 0.00945 0.00147 0.05120 -0.00548 -0.01376 0.00188 -0.00039 -0.00070 -0.00912 -0.00107 -0.00553 0.03541 0.00066 -0.00039 0.00104 0.00011 -0.00346 -0.00069 -0.01365 0.00067 0.03169 -0.00070 0.00011 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.78361648867591E+00 -2.22044604925031E-16 3.21782799390702E-01 9.02168922034155E+00 -3.23928892657895E+00 3.15319861703879E-01 1.23919514677588E+01 -2.98340251983580E+00 -1.89165209587579E-01 9.02168922034155E+00 3.23928892657894E+00 3.15319861703879E-01 1.23919514677588E+01 2.98340251983579E+00 -1.89165209587579E-01 1.40406291338332E+01 0.00000000000000E+00 -3.15202280871598E-01 1.74452900901224E+01 0.00000000000000E+00 -6.60686468920225E-01 7.96144197051758E+00 2.13251322413462E+00 3.39806072552090E+00 6.92160463202814E+00 -1.77635683940025E-15 2.61625732183062E+00 7.96144197051758E+00 -2.13251322413462E+00 3.39806072552090E+00 Reduced coordinates (xred) 1.84288051994987E-01 1.84288051994987E-01 1.07134964709569E-02 7.12685376672139E-01 1.66150804054386E-01 1.04983182195684E-02 8.55253598222411E-01 3.51892317990082E-01 -6.29810172943294E-03 1.66150804054386E-01 7.12685376672139E-01 1.04983182195684E-02 3.51892317990082E-01 8.55253598222411E-01 -6.29810172943293E-03 6.83874858776638E-01 6.83874858776638E-01 -1.04944034614331E-02 8.49705179374878E-01 8.49705179374878E-01 -2.19970183819289E-02 2.07877393503877E-01 5.67676173412347E-01 1.13135666853227E-01 3.37129579103388E-01 3.37129579103388E-01 8.71061586810142E-02 5.67676173412346E-01 2.07877393503877E-01 1.13135666853228E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.47902E-03 1.66735E-03 (free atoms) 8.13984046582283E-04 -0.00000000000000E+00 1.85109636787428E-03 2.27519658737607E-04 2.03137418481313E-04 -9.41721091223142E-04 4.88699911510363E-05 1.23674430104125E-03 1.67524074430983E-03 2.27519658737607E-04 -2.03137418481313E-04 -9.41721091223142E-04 4.88699911510363E-05 -1.23674430104125E-03 1.67524074430983E-03 4.47902481047880E-03 -0.00000000000000E+00 1.07882877430332E-03 -1.18792284218685E-03 -0.00000000000000E+00 -1.65378246802260E-03 -3.28931019508334E-03 -2.63982827310714E-03 -1.41946886178074E-03 1.92075507551516E-03 -0.00000000000000E+00 9.57557432331157E-05 -3.28931019508334E-03 2.63982827310714E-03 -1.41946886178074E-03 Reduced forces (fred) -8.35594990241591E-03 -8.35594990241591E-03 -5.55981861581129E-02 -1.13161463299683E-03 -3.53958962022813E-03 2.82848507768243E-02 6.82846015910351E-03 -7.83180954783944E-03 -5.03163143627967E-02 -3.53958962022813E-03 -1.13161463299683E-03 2.82848507768243E-02 -7.83180954783944E-03 6.82846015910351E-03 -5.03163143627967E-02 -4.59794108805736E-02 -4.59794108805736E-02 -3.24029175722083E-02 1.21946170799373E-02 1.21946170799373E-02 4.96718091601747E-02 1.81202419621153E-02 4.94125587580618E-02 4.26341358519106E-02 -1.97175033751640E-02 -1.97175033751640E-02 -2.87604996172992E-03 4.94125587580618E-02 1.81202419621153E-02 4.26341358519106E-02 Scale of Primitive Cell (acell) [bohr] 1.18539213761487E+01 1.18539213761487E+01 3.00352737561467E+01 Real space primitive translations (rprimd) [bohr] 1.02654959117448E+01 -5.92696068807436E+00 0.00000000000000E+00 1.02654959117448E+01 5.92696068807436E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00352737561467E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65488377849473E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18536605870097E+01 1.18536605870097E+01 3.00352737561467E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.10430294237630E-05 0.00000000000000E+00 4.86723762342910E-06 0.00000000000000E+00 -2.64152337138199E-05 0.00000000000000E+00 4.86723762342910E-06 0.00000000000000E+00 1.96109444686221E-06 Total energy (etotal) [Ha]= -7.66754936182026E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.53706E-04 Relative =-4.61304E-06 --- Iteration: ( 26/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.682757093022 -7.668E+01 1.969E-04 3.389E+00 1.055E-01 1.088E-01 ETOT 2 -76.676547173019 6.210E-03 3.360E-06 3.908E-01 8.721E-02 2.157E-02 ETOT 3 -76.675959382911 5.878E-04 4.808E-05 7.943E-02 1.989E-02 5.873E-03 ETOT 4 -76.675840945284 1.184E-04 4.690E-06 1.739E-02 6.171E-03 4.542E-03 ETOT 5 -76.675833225054 7.720E-06 5.406E-07 2.373E-03 1.835E-03 4.301E-03 ETOT 6 -76.675832073813 1.151E-06 2.627E-07 5.308E-04 7.060E-04 4.578E-03 ETOT 7 -76.675833795735 -1.722E-06 2.784E-07 2.706E-04 5.073E-04 4.572E-03 ETOT 8 -76.675837014231 -3.218E-06 3.996E-08 1.152E-04 1.882E-04 4.413E-03 ETOT 9 -76.675842418799 -5.405E-06 5.251E-08 5.329E-05 1.846E-04 4.268E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 1.846E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.42006077E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.34788234E-06 sigma(3 1)= 1.25448561E-06 sigma(3 3)= 2.21036635E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87106654 2 1.90363 0.88677051 3 1.20000 2.57448815 4 1.90363 0.88677051 5 1.20000 2.57448815 6 1.90363 0.89425079 7 1.20000 2.60371175 8 1.41465 4.65625953 9 1.50737 2.62795608 10 1.41465 4.65625953 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629623526097089 Compensation charge over fine fft grid = 1.629571135614797 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04271 0.00000 -0.00003 0.00015 0.00000 -0.00098 0.00241 0.04271 38.77994 0.00000 -0.00014 0.00005 0.00000 0.02068 -0.04524 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01066 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07300 -0.00003 0.00000 -0.01092 0.00018 0.00015 0.00005 0.00000 -0.00003 0.07296 0.00000 0.00018 -0.01074 0.00000 0.00000 -0.01066 0.00000 0.00000 19.56280 0.00000 0.00000 -0.00098 0.02068 0.00000 -0.01092 0.00018 0.00000 19.47552 0.03837 0.00241 -0.04524 0.00000 0.00018 -0.01074 0.00000 0.03837 19.51709 Atom # 10 0.64700 -1.86399 -0.00198 0.00195 0.00081 0.01406 -0.01387 -0.00574 -1.86399 5.43983 0.00537 -0.00529 -0.00220 -0.03839 0.03781 0.01574 -0.00198 0.00537 -0.36415 0.00082 0.00151 1.26483 -0.00442 -0.00812 0.00195 -0.00529 0.00082 -0.36302 0.00030 -0.00442 1.25886 -0.00171 0.00081 -0.00220 0.00151 0.00030 -0.36232 -0.00812 -0.00171 1.25511 0.01406 -0.03839 1.26483 -0.00442 -0.00812 -1.85195 0.02286 0.04188 -0.01387 0.03781 -0.00442 1.25886 -0.00171 0.02286 -1.82159 0.00928 -0.00574 0.01574 -0.00812 -0.00171 1.25511 0.04188 0.00928 -1.80242 Augmentation waves occupancies Rhoij: Atom # 1 1.17943 -0.00144 0.00000 0.03229 -0.05159 0.00000 -0.00005 0.00024 -0.00144 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16266 0.00000 0.00000 -0.00164 0.00000 0.00000 0.03229 0.00000 0.00000 0.63440 0.23274 0.00000 -0.00059 -0.00036 -0.05159 0.00026 0.00000 0.23274 0.88024 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00036 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00337 0.03247 -0.00408 0.00092 0.01134 0.00939 -0.00914 -0.00315 0.03247 0.00230 0.02806 -0.02619 -0.01099 0.00147 -0.00109 -0.00064 -0.00408 0.02806 1.86922 0.02636 0.01852 0.05106 -0.00601 -0.01317 0.00092 -0.02619 0.02636 1.80175 0.06726 -0.00597 0.03534 0.00063 0.01134 -0.01099 0.01852 0.06726 1.81193 -0.01326 0.00062 0.03121 0.00939 0.00147 0.05106 -0.00597 -0.01326 0.00187 -0.00041 -0.00067 -0.00914 -0.00109 -0.00601 0.03534 0.00062 -0.00041 0.00104 0.00010 -0.00315 -0.00064 -0.01317 0.00063 0.03121 -0.00067 0.00010 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.77398044132290E+00 -2.22044604925031E-16 3.37150141113585E-01 9.03222134819304E+00 -3.23534078703229E+00 3.07280596744177E-01 1.24020607896298E+01 -2.97397654623963E+00 -1.59130697848209E-01 9.03222134819304E+00 3.23534078703229E+00 3.07280596744176E-01 1.24020607896298E+01 2.97397654623963E+00 -1.59130697848209E-01 1.40770420681374E+01 0.00000000000000E+00 -2.96981466662111E-01 1.74672229698571E+01 0.00000000000000E+00 -6.72040618097998E-01 7.91251812012075E+00 2.14093781196952E+00 3.38907095987728E+00 6.91057262539471E+00 -1.33226762955019E-15 2.56632639049530E+00 7.91251812012075E+00 -2.14093781196952E+00 3.38907095987729E+00 Reduced coordinates (xred) 1.83853111051617E-01 1.83853111051617E-01 1.12272403285372E-02 7.12998705936823E-01 1.67028109459194E-01 1.02325720420830E-02 8.55110812857245E-01 3.53245984469160E-01 -5.29911861370920E-03 1.67028109459194E-01 7.12998705936823E-01 1.02325720420829E-02 3.53245984469160E-01 8.55110812857245E-01 -5.29911861370919E-03 6.85776733311407E-01 6.85776733311407E-01 -9.88960671445684E-03 8.50932678208263E-01 8.50932678208263E-01 -2.23792328990394E-02 2.04822090303227E-01 5.66109871456787E-01 1.12857476586936E-01 3.36655236051409E-01 3.36655236051408E-01 8.54597392496750E-02 5.66109871456787E-01 2.04822090303227E-01 1.12857476586936E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.26765E-03 2.06413E-03 (free atoms) -2.00579172742724E-04 -0.00000000000000E+00 7.25919858812176E-04 -5.56896741686857E-04 1.92871061730114E-03 1.89837792580843E-03 1.00525093698311E-03 1.92052481136160E-03 8.08009915154822E-04 -5.56896741686857E-04 -1.92871061730114E-03 1.89837792580843E-03 1.00525093698311E-03 -1.92052481136160E-03 8.08009915154822E-04 2.73368955296162E-04 -0.00000000000000E+00 1.48242032701383E-03 -3.09714668763473E-04 -0.00000000000000E+00 -2.73087837430957E-03 -1.79287281707393E-03 -3.65730884114265E-03 -4.26764859218959E-03 2.92596212976538E-03 -0.00000000000000E+00 3.64505969093624E-03 -1.79287281707393E-03 3.65730884114265E-03 -4.26764859218959E-03 Reduced forces (fred) 2.05865941168448E-03 2.05865941168448E-03 -2.17991221060435E-02 1.71450046449670E-02 -5.71350153391770E-03 -5.70076320488474E-02 1.06327668751091E-03 -2.16982137472959E-02 -2.42642580851494E-02 -5.71350153391770E-03 1.71450046449670E-02 -5.70076320488474E-02 -2.16982137472959E-02 1.06327668751091E-03 -2.42642580851494E-02 -2.80574281460742E-03 -2.80574281460742E-03 -4.45165693275472E-02 3.17877977592663E-03 3.17877977592663E-03 8.20073323737670E-02 -3.27138493106227E-03 4.00739546929460E-02 1.28156010112539E-01 -3.00308321861517E-02 -3.00308321861517E-02 -1.09459880897260E-01 4.00739546929460E-02 -3.27138493106227E-03 1.28156010112539E-01 Scale of Primitive Cell (acell) [bohr] 1.18517033990670E+01 1.18517033990670E+01 3.00296538817846E+01 Real space primitive translations (rprimd) [bohr] 1.02635751435921E+01 -5.92585169953352E+00 0.00000000000000E+00 1.02635751435921E+01 5.92585169953352E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00296538817846E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65283257581580E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18514426587241E+01 1.18514426587241E+01 3.00296538817846E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.42006077029790E-05 0.00000000000000E+00 1.25448560758434E-06 0.00000000000000E+00 -5.34788234082548E-06 0.00000000000000E+00 1.25448560758434E-06 0.00000000000000E+00 2.21036635432617E-05 Total energy (etotal) [Ha]= -7.66758424187993E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.48801E-04 Relative =-4.54904E-06 --- Iteration: ( 27/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679755858763 -7.668E+01 8.635E-04 1.489E+00 7.468E-02 7.741E-02 ETOT 2 -76.676293029905 3.463E-03 8.438E-07 9.722E-02 5.814E-02 1.927E-02 ETOT 3 -76.676038644066 2.544E-04 1.175E-05 2.815E-02 1.319E-02 7.693E-03 ETOT 4 -76.675983342069 5.530E-05 1.657E-06 2.428E-03 3.602E-03 5.226E-03 ETOT 5 -76.675975622035 7.720E-06 5.310E-07 8.163E-04 5.661E-04 5.491E-03 ETOT 6 -76.675969725996 5.896E-06 6.152E-07 2.622E-04 9.667E-04 4.758E-03 ETOT 7 -76.675970778094 -1.052E-06 2.079E-07 1.363E-04 5.266E-04 4.408E-03 ETOT 8 -76.675977433653 -6.656E-06 1.286E-07 6.534E-05 3.497E-04 4.274E-03 ETOT 9 -76.675984338515 -6.905E-06 1.355E-07 3.391E-05 3.720E-04 4.206E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.720E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.47885324E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.12973707E-05 sigma(3 1)= -6.72693341E-07 sigma(3 3)= 1.49596515E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87351757 2 1.90363 0.88864757 3 1.20000 2.57214697 4 1.90363 0.88864757 5 1.20000 2.57214697 6 1.90363 0.89426416 7 1.20000 2.59337237 8 1.41465 4.65740394 9 1.50737 2.62201112 10 1.41465 4.65740394 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629834880359931 Compensation charge over fine fft grid = 1.629811240243699 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33792 0.04235 0.00000 -0.00002 0.00014 0.00000 -0.00104 0.00225 0.04235 38.77824 0.00000 -0.00017 0.00002 0.00000 0.02237 -0.04198 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01124 0.00000 0.00000 -0.00002 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01152 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01134 0.00000 0.00000 -0.01124 0.00000 0.00000 19.57846 0.00000 0.00000 -0.00104 0.02237 0.00000 -0.01152 0.00018 0.00000 19.49055 0.03901 0.00225 -0.04198 0.00000 0.00018 -0.01134 0.00000 0.03901 19.53260 Atom # 10 0.64697 -1.86388 -0.00198 0.00197 0.00076 0.01407 -0.01397 -0.00543 -1.86388 5.43947 0.00537 -0.00533 -0.00208 -0.03841 0.03809 0.01488 -0.00198 0.00537 -0.36409 0.00084 0.00148 1.26452 -0.00453 -0.00797 0.00197 -0.00533 0.00084 -0.36295 0.00031 -0.00453 1.25845 -0.00178 0.00076 -0.00208 0.00148 0.00031 -0.36225 -0.00797 -0.00178 1.25475 0.01407 -0.03841 1.26452 -0.00453 -0.00797 -1.85035 0.02340 0.04109 -0.01397 0.03809 -0.00453 1.25845 -0.00178 0.02340 -1.81941 0.00962 -0.00543 0.01488 -0.00797 -0.00178 1.25475 0.04109 0.00962 -1.80051 Augmentation waves occupancies Rhoij: Atom # 1 1.18318 -0.00147 0.00000 0.03610 -0.04696 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17223 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03610 0.00000 0.00000 0.63655 0.23912 0.00000 -0.00059 -0.00036 -0.04696 0.00025 0.00000 0.23912 0.88769 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00329 0.03243 -0.00482 0.00097 0.01107 0.00934 -0.00920 -0.00295 0.03243 0.00230 0.02806 -0.02635 -0.01037 0.00146 -0.00110 -0.00062 -0.00482 0.02806 1.86657 0.02699 0.01782 0.05110 -0.00616 -0.01294 0.00097 -0.02635 0.02699 1.80481 0.06673 -0.00612 0.03534 0.00054 0.01107 -0.01037 0.01782 0.06673 1.81048 -0.01303 0.00052 0.03109 0.00934 0.00146 0.05110 -0.00612 -0.01303 0.00187 -0.00042 -0.00066 -0.00920 -0.00110 -0.00616 0.03534 0.00052 -0.00042 0.00105 0.00010 -0.00295 -0.00062 -0.01294 0.00054 0.03109 -0.00066 0.00010 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75978966902970E+00 0.00000000000000E+00 3.49248233132308E-01 9.03843318224849E+00 -3.22859860271988E+00 3.10808737495504E-01 1.24080644411517E+01 -2.96429999830617E+00 -1.45968001323753E-01 9.03843318224850E+00 3.22859860271988E+00 3.10808737495503E-01 1.24080644411517E+01 2.96429999830617E+00 -1.45968001323753E-01 1.41054375117427E+01 0.00000000000000E+00 -2.68031123335287E-01 1.74909488902719E+01 0.00000000000000E+00 -6.95871236514669E-01 7.87904824649380E+00 2.14627521714018E+00 3.37665260892737E+00 6.89534952748742E+00 -6.66133814775094E-16 2.53879602837314E+00 7.87904824649379E+00 -2.14627521714018E+00 3.37665260892738E+00 Reduced coordinates (xred) 1.83197737787806E-01 1.83197737787806E-01 1.16323941497653E-02 7.12872310212770E-01 1.67932552768561E-01 1.03520917122835E-02 8.54754523004922E-01 3.54424466271331E-01 -4.86174921895199E-03 1.67932552768562E-01 7.12872310212770E-01 1.03520917122835E-02 3.54424466271331E-01 8.54754523004922E-01 -4.86174921895197E-03 6.87294894165023E-01 6.87294894165023E-01 -8.92729976921389E-03 8.52255724530167E-01 8.52255724530167E-01 -2.31773498981643E-02 2.02781010047247E-01 5.65040566020413E-01 1.12466006489420E-01 3.35979548296890E-01 3.35979548296890E-01 8.45595575474456E-02 5.65040566020412E-01 2.02781010047247E-01 1.12466006489420E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.20575E-03 2.03492E-03 (free atoms) -6.09958989027783E-04 -0.00000000000000E+00 3.03311184194062E-04 -6.61682977331265E-04 1.45661055411685E-03 2.01163980269778E-03 1.18112290989140E-03 2.03154352418250E-03 2.59806186142410E-04 -6.61682977331265E-04 -1.45661055411685E-03 2.01163980269778E-03 1.18112290989140E-03 -2.03154352418250E-03 2.59806186142410E-04 -9.48544795092301E-04 -0.00000000000000E+00 1.06371899556366E-03 -9.57032195663573E-04 -0.00000000000000E+00 -2.39993130846432E-03 -6.81922065262693E-04 -4.13587767293191E-03 -3.85787174045585E-03 2.84050024518877E-03 -0.00000000000000E+00 4.20575263193791E-03 -6.81922065262693E-04 4.13587767293191E-03 -3.85787174045585E-03 Reduced forces (fred) 6.25913161693830E-03 6.25913161693830E-03 -9.10654279808612E-03 1.54198650690974E-02 -1.84006407163941E-03 -6.03969946122400E-02 -8.39016290526805E-05 -2.41564288907905E-02 -7.80035909193390E-03 -1.84006407163941E-03 1.54198650690974E-02 -6.03969946122400E-02 -2.41564288907905E-02 -8.39016290526805E-05 -7.80035909193390E-03 9.73355065478682E-03 9.73355065478682E-03 -3.19368459292946E-02 9.82064463686903E-03 9.82064463686903E-03 7.20549663576337E-02 -1.75062039343644E-02 3.15013742187691E-02 1.15827822859016E-01 -2.91479676706137E-02 -2.91479676706137E-02 -1.26272515939937E-01 3.15013742187691E-02 -1.75062039343644E-02 1.15827822859016E-01 Scale of Primitive Cell (acell) [bohr] 1.18493780591901E+01 1.18493780591901E+01 3.00237619733127E+01 Real space primitive translations (rprimd) [bohr] 1.02615613992586E+01 -5.92468902959504E+00 0.00000000000000E+00 1.02615613992586E+01 5.92468902959504E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00237619733127E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65068290740646E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18491173700052E+01 1.18491173700052E+01 3.00237619733127E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.47885323755670E-05 0.00000000000000E+00 -6.72693340597759E-07 0.00000000000000E+00 -1.12973707065508E-05 0.00000000000000E+00 -6.72693340597759E-07 0.00000000000000E+00 1.49596515185995E-05 Total energy (etotal) [Ha]= -7.66759843385148E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.41920E-04 Relative =-1.85090E-06 --- Iteration: ( 28/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679062934054 -7.668E+01 7.480E-04 8.337E-01 8.400E-02 8.640E-02 ETOT 2 -76.676368219788 2.695E-03 1.663E-06 9.411E-02 6.784E-02 1.856E-02 ETOT 3 -76.676120594760 2.476E-04 9.318E-06 1.342E-02 8.914E-03 9.648E-03 ETOT 4 -76.676041393105 7.920E-05 3.291E-06 3.446E-03 5.803E-03 4.138E-03 ETOT 5 -76.676029229661 1.216E-05 8.704E-07 9.517E-04 1.716E-03 3.771E-03 ETOT 6 -76.676011477710 1.775E-05 5.684E-07 3.909E-04 1.008E-03 3.727E-03 ETOT 7 -76.676008042111 3.436E-06 2.965E-07 2.389E-04 7.441E-04 3.608E-03 ETOT 8 -76.676011648012 -3.606E-06 1.365E-07 9.756E-05 3.463E-04 3.604E-03 ETOT 9 -76.676019810123 -8.162E-06 1.002E-07 5.838E-05 4.116E-04 3.528E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.116E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.44038087E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.12099019E-05 sigma(3 1)= -4.90583462E-07 sigma(3 3)= 3.37795691E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87746694 2 1.90363 0.88919400 3 1.20000 2.57097098 4 1.90363 0.88919400 5 1.20000 2.57097098 6 1.90363 0.89227169 7 1.20000 2.58535768 8 1.41465 4.65580303 9 1.50737 2.61997681 10 1.41465 4.65580303 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630960792835663 Compensation charge over fine fft grid = 1.630871893270398 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04206 0.00000 -0.00002 0.00014 0.00000 -0.00104 0.00218 0.04206 38.78000 0.00000 -0.00018 0.00002 0.00000 0.02237 -0.04076 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01166 0.00000 0.00000 -0.00002 -0.00018 0.00000 0.07302 -0.00003 0.00000 -0.01194 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01177 0.00000 0.00000 -0.01166 0.00000 0.00000 19.59228 0.00000 0.00000 -0.00104 0.02237 0.00000 -0.01194 0.00018 0.00000 19.50421 0.03914 0.00218 -0.04076 0.00000 0.00018 -0.01177 0.00000 0.03914 19.54592 Atom # 10 0.64696 -1.86386 -0.00198 0.00197 0.00075 0.01410 -0.01400 -0.00536 -1.86386 5.43942 0.00538 -0.00533 -0.00206 -0.03849 0.03814 0.01471 -0.00198 0.00538 -0.36416 0.00083 0.00148 1.26491 -0.00447 -0.00799 0.00197 -0.00533 0.00083 -0.36300 0.00032 -0.00447 1.25874 -0.00181 0.00075 -0.00206 0.00148 0.00032 -0.36231 -0.00799 -0.00181 1.25505 0.01410 -0.03849 1.26491 -0.00447 -0.00799 -1.85228 0.02312 0.04118 -0.01400 0.03814 -0.00447 1.25874 -0.00181 0.02312 -1.82079 0.00979 -0.00536 0.01471 -0.00799 -0.00181 1.25505 0.04118 0.00979 -1.80200 Augmentation waves occupancies Rhoij: Atom # 1 1.18388 -0.00147 0.00000 0.03664 -0.04538 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17470 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03664 0.00000 0.00000 0.63751 0.24022 0.00000 -0.00060 -0.00037 -0.04538 0.00024 0.00000 0.24022 0.88722 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00365 0.03269 -0.00479 -0.00026 0.01097 0.00936 -0.00926 -0.00291 0.03269 0.00231 0.02809 -0.02631 -0.01023 0.00146 -0.00110 -0.00062 -0.00479 0.02809 1.86792 0.02689 0.01679 0.05132 -0.00608 -0.01298 -0.00026 -0.02631 0.02689 1.80844 0.06571 -0.00602 0.03543 0.00046 0.01097 -0.01023 0.01679 0.06571 1.81329 -0.01306 0.00044 0.03127 0.00936 0.00146 0.05132 -0.00602 -0.01306 0.00188 -0.00042 -0.00066 -0.00926 -0.00110 -0.00608 0.03543 0.00044 -0.00042 0.00105 0.00010 -0.00291 -0.00062 -0.01298 0.00046 0.03127 -0.00066 0.00010 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74920219168093E+00 2.22044604925031E-16 3.55088035745063E-01 9.03915525955668E+00 -3.22301155632854E+00 3.19358396331006E-01 1.24094991450840E+01 -2.95723928567473E+00 -1.48278636359225E-01 9.03915525955668E+00 3.22301155632854E+00 3.19358396331005E-01 1.24094991450840E+01 2.95723928567473E+00 -1.48278636359224E-01 1.41190292771326E+01 0.00000000000000E+00 -2.44201898439981E-01 1.75038227760249E+01 0.00000000000000E+00 -7.17893105089909E-01 7.86954065109111E+00 2.14684262245420E+00 3.36728757545524E+00 6.88541987348786E+00 0.00000000000000E+00 2.53661953765424E+00 7.86954065109110E+00 -2.14684262245420E+00 3.36728757545525E+00 Reduced coordinates (xred) 1.82697706036593E-01 1.82697706036593E-01 1.18279262252058E-02 7.12497796173518E-01 1.68453854870515E-01 1.06377775958498E-02 8.54302666827371E-01 3.55121051050827E-01 -4.93913788999128E-03 1.68453854870515E-01 7.12497796173518E-01 1.06377775958498E-02 3.55121051050827E-01 8.54302666827371E-01 -4.93913788999126E-03 6.88016844255368E-01 6.88016844255368E-01 -8.13432655578691E-03 8.52957003798468E-01 8.52957003798468E-01 -2.39129056172526E-02 2.02287410665436E-01 5.64674172631547E-01 1.12163815764638E-01 3.35524826795486E-01 3.35524826795486E-01 8.44943950021753E-02 5.64674172631547E-01 2.02287410665436E-01 1.12163815764638E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.52819E-03 1.22247E-03 (free atoms) -6.76142035987983E-04 -0.00000000000000E+00 6.45752391543775E-05 1.02269512394854E-05 -1.40193633840632E-04 -8.71190822007794E-05 8.36214235479236E-04 1.33462691493436E-03 8.51103512630376E-04 1.02269512394854E-05 1.40193633840632E-04 -8.71190822007794E-05 8.36214235479236E-04 -1.33462691493436E-03 8.51103512630376E-04 -7.27216822144644E-04 -0.00000000000000E+00 -2.79259628249336E-04 -1.08241320743677E-03 -0.00000000000000E+00 -6.94197544825922E-04 -3.04189429710730E-04 -3.52819258983085E-03 -1.39481480559871E-03 1.40126855155342E-03 -0.00000000000000E+00 2.17054268425910E-03 -3.04189429710730E-04 3.52819258983085E-03 -1.39481480559871E-03 Reduced forces (fred) 6.93767113503333E-03 6.93767113503333E-03 -1.93862342328710E-03 -9.35467015496214E-04 7.25596246819935E-04 2.61541568535184E-03 -6.73555844043662E-04 -1.64866828496244E-02 -2.55511125755594E-02 7.25596246819935E-04 -9.35467015496214E-04 2.61541568535184E-03 -1.64866828496244E-02 -6.73555844043662E-04 -2.55511125755594E-02 7.46173272385217E-03 7.46173272385217E-03 8.38369727455993E-03 1.11062860548821E-02 1.11062860548821E-02 2.08406138081906E-02 -1.77804428681566E-02 2.40228183270428E-02 4.18739549197316E-02 -1.43779559103095E-02 -1.43779559103095E-02 -6.51622037185114E-02 2.40228183270428E-02 -1.77804428681566E-02 4.18739549197316E-02 Scale of Primitive Cell (acell) [bohr] 1.18483501483697E+01 1.18483501483697E+01 3.00211574695450E+01 Real space primitive translations (rprimd) [bohr] 1.02606712284882E+01 -5.92417507418487E+00 0.00000000000000E+00 1.02606712284882E+01 5.92417507418487E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00211574695450E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64973292059939E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18480894817991E+01 1.18480894817991E+01 3.00211574695450E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.44038087146783E-06 0.00000000000000E+00 -4.90583461709835E-07 0.00000000000000E+00 -2.12099018878351E-05 0.00000000000000E+00 -4.90583461709835E-07 0.00000000000000E+00 3.37795691139923E-06 Total energy (etotal) [Ha]= -7.66760198101232E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.54716E-05 Relative =-4.62617E-07 --- Iteration: ( 29/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676202760977 -7.668E+01 3.719E-06 5.500E-02 1.305E-02 1.274E-02 ETOT 2 -76.676079833317 1.229E-04 7.179E-08 3.074E-03 1.023E-02 4.105E-03 ETOT 3 -76.676073896392 5.937E-06 4.723E-07 5.350E-04 2.594E-03 2.659E-03 ETOT 4 -76.676073392221 5.042E-07 4.973E-08 8.246E-05 6.603E-04 2.879E-03 ETOT 5 -76.676073537869 -1.456E-07 1.028E-08 3.399E-05 1.658E-04 2.863E-03 ETOT 6 -76.676073658009 -1.201E-07 9.121E-09 8.874E-06 3.979E-05 2.831E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.979E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.14757116E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.33353367E-05 sigma(3 1)= 6.02874820E-09 sigma(3 3)= -7.47994599E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87518385 2 1.90363 0.88857242 3 1.20000 2.57238698 4 1.90363 0.88857242 5 1.20000 2.57238698 6 1.90363 0.89416488 7 1.20000 2.58535564 8 1.41465 4.65830121 9 1.50737 2.62557637 10 1.41465 4.65830121 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631495901559122 Compensation charge over fine fft grid = 1.631431188772591 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04183 0.00000 -0.00002 0.00014 0.00000 -0.00103 0.00221 0.04183 38.78367 0.00000 -0.00017 0.00002 0.00000 0.02208 -0.04126 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01199 0.00000 0.00000 -0.00002 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01227 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01210 0.00000 0.00000 -0.01199 0.00000 0.00000 19.60471 0.00000 0.00000 -0.00103 0.02208 0.00000 -0.01227 0.00018 0.00000 19.51676 0.03898 0.00221 -0.04126 0.00000 0.00018 -0.01210 0.00000 0.03898 19.55821 Atom # 10 0.64690 -1.86366 -0.00199 0.00196 0.00076 0.01412 -0.01396 -0.00543 -1.86366 5.43874 0.00539 -0.00532 -0.00208 -0.03855 0.03803 0.01489 -0.00199 0.00539 -0.36408 0.00082 0.00149 1.26446 -0.00443 -0.00804 0.00196 -0.00532 0.00082 -0.36292 0.00032 -0.00443 1.25827 -0.00180 0.00076 -0.00208 0.00149 0.00032 -0.36223 -0.00804 -0.00180 1.25459 0.01412 -0.03855 1.26446 -0.00443 -0.00804 -1.84985 0.02291 0.04145 -0.01396 0.03803 -0.00443 1.25827 -0.00180 0.02291 -1.81830 0.00973 -0.00543 0.01489 -0.00804 -0.00180 1.25459 0.04145 0.00973 -1.79948 Augmentation waves occupancies Rhoij: Atom # 1 1.18278 -0.00146 0.00000 0.03593 -0.04609 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17225 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03593 0.00000 0.00000 0.63693 0.23857 0.00000 -0.00060 -0.00036 -0.04609 0.00024 0.00000 0.23857 0.88442 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00380 0.03281 -0.00434 -0.00070 0.01089 0.00940 -0.00926 -0.00297 0.03281 0.00232 0.02813 -0.02623 -0.01037 0.00147 -0.00110 -0.00063 -0.00434 0.02813 1.86973 0.02643 0.01653 0.05141 -0.00602 -0.01306 -0.00070 -0.02623 0.02643 1.80888 0.06570 -0.00597 0.03546 0.00047 0.01089 -0.01037 0.01653 0.06570 1.81482 -0.01315 0.00045 0.03136 0.00940 0.00147 0.05141 -0.00597 -0.01315 0.00188 -0.00042 -0.00067 -0.00926 -0.00110 -0.00602 0.03546 0.00045 -0.00042 0.00105 0.00010 -0.00297 -0.00063 -0.01306 0.00047 0.03136 -0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75048569768423E+00 2.22044604925031E-16 3.53525931790153E-01 9.03791500911095E+00 -3.22383357794430E+00 3.20170545326845E-01 1.24092249848502E+01 -2.95684473372950E+00 -1.51145644821113E-01 9.03791500911095E+00 3.22383357794429E+00 3.20170545326844E-01 1.24092249848502E+01 2.95684473372949E+00 -1.51145644821113E-01 1.41145252189710E+01 0.00000000000000E+00 -2.47203356251825E-01 1.74993700729790E+01 0.00000000000000E+00 -7.17472807177507E-01 7.87614260981348E+00 2.14481878737500E+00 3.36801734682209E+00 6.88748558413981E+00 0.00000000000000E+00 2.54382070275018E+00 7.87614260981348E+00 -2.14481878737499E+00 3.36801734682209E+00 Reduced coordinates (xred) 1.82751977631944E-01 1.82751977631944E-01 1.17753597092967E-02 7.12474483315451E-01 1.68316419369129E-01 1.06643473661309E-02 8.54217335757650E-01 3.55124914640147E-01 -5.03440957569887E-03 1.68316419369129E-01 7.12474483315451E-01 1.06643473661309E-02 3.55124914640147E-01 8.54217335757650E-01 -5.03440957569885E-03 6.87766226837125E-01 6.87766226837125E-01 -8.23393188293337E-03 8.52701422145091E-01 8.52701422145091E-01 -2.38978236854459E-02 2.02770754446302E-01 5.64799503956971E-01 1.12183045710838E-01 3.35610295005324E-01 3.35610295005324E-01 8.47304288518778E-02 5.64799503956970E-01 2.02770754446302E-01 1.12183045710838E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.83098E-03 1.02166E-03 (free atoms) -5.83137821284778E-04 -0.00000000000000E+00 -3.59946649448380E-04 8.88541612166085E-05 -5.37632419662669E-04 -1.55335458010015E-03 4.06265179862657E-04 6.68035009049686E-04 1.64661883155505E-03 8.88541612166085E-05 5.37632419662669E-04 -1.55335458010015E-03 4.06265179862657E-04 -6.68035009049686E-04 1.64661883155505E-03 -1.47615345220567E-04 -0.00000000000000E+00 -9.46542034381973E-04 -4.94331818273775E-04 -0.00000000000000E+00 1.74441090889430E-04 -1.39871446805998E-04 -2.83097857386623E-03 -8.39450739599864E-05 5.14589196232586E-04 -0.00000000000000E+00 1.11340923795109E-03 -1.39871446805998E-04 2.83097857386623E-03 -8.39450739599864E-05 Reduced forces (fred) 5.98365633807791E-03 5.98365633807791E-03 1.08065042412689E-02 -4.09691737772393E-03 2.27342815949087E-03 4.66356135937696E-02 -2.11006644877200E-04 -8.12647766738929E-03 -4.94356411268797E-02 2.27342815949087E-03 -4.09691737772393E-03 4.66356135937696E-02 -8.12647766738929E-03 -2.11006644877200E-04 -4.94356411268797E-02 1.51470109429800E-03 1.51470109429800E-03 2.84175738953642E-02 5.07240588684599E-03 5.07240588684599E-03 -5.23716053875518E-03 -1.53367320484681E-02 1.82072118515201E-02 2.52024237250837E-03 -5.28026959177430E-03 -5.28026959177430E-03 -3.34273472766744E-02 1.82072118515201E-02 -1.53367320484681E-02 2.52024237250837E-03 Scale of Primitive Cell (acell) [bohr] 1.18488865333155E+01 1.18488865333155E+01 3.00225165530223E+01 Real space primitive translations (rprimd) [bohr] 1.02611357378512E+01 -5.92444326665773E+00 0.00000000000000E+00 1.02611357378512E+01 5.92444326665773E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00225165530223E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65022862263293E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18486258549442E+01 1.18486258549442E+01 3.00225165530223E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.14757116169227E-06 0.00000000000000E+00 6.02874820048859E-09 0.00000000000000E+00 -3.33353366956423E-05 0.00000000000000E+00 6.02874820048859E-09 0.00000000000000E+00 -7.47994599186662E-06 Total energy (etotal) [Ha]= -7.66760736580095E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.38479E-05 Relative =-7.02278E-07 --- Iteration: ( 30/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.700626689849 -7.670E+01 8.126E-04 1.054E+01 1.868E-01 1.867E-01 ETOT 2 -76.676731614389 2.390E-02 6.113E-06 6.199E-01 1.490E-01 3.764E-02 ETOT 3 -76.675333770730 1.398E-03 9.536E-05 1.336E-01 3.397E-02 1.902E-02 ETOT 4 -76.675132277698 2.015E-04 1.069E-05 1.808E-02 9.855E-03 9.251E-03 ETOT 5 -76.675120551223 1.173E-05 9.575E-07 7.317E-03 2.544E-03 7.461E-03 ETOT 6 -76.675091966887 2.858E-05 7.976E-07 2.191E-03 6.105E-04 7.466E-03 ETOT 7 -76.675081548482 1.042E-05 3.440E-07 8.967E-04 9.754E-04 7.730E-03 ETOT 8 -76.675078412306 3.136E-06 1.905E-07 5.839E-04 2.963E-04 7.831E-03 ETOT 9 -76.675076257260 2.155E-06 1.729E-07 3.360E-04 4.215E-04 7.843E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.215E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.67632140E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.28085525E-05 sigma(3 1)= 6.43877113E-06 sigma(3 3)= -5.56635233E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.85107372 2 1.90363 0.87678460 3 1.20000 2.59124521 4 1.90363 0.87678460 5 1.20000 2.59124521 6 1.90363 0.91516383 7 1.20000 2.58859716 8 1.41465 4.67095672 9 1.50737 2.63723446 10 1.41465 4.67095672 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635157940510732 Compensation charge over fine fft grid = 1.635270108865119 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04149 0.00000 -0.00003 0.00014 0.00000 -0.00080 0.00247 0.04149 38.80513 0.00000 -0.00010 0.00009 0.00000 0.01655 -0.04663 0.00000 0.00000 0.07290 0.00000 0.00000 -0.01236 0.00000 0.00000 -0.00003 -0.00010 0.00000 0.07296 -0.00003 0.00000 -0.01257 0.00018 0.00014 0.00009 0.00000 -0.00003 0.07293 0.00000 0.00018 -0.01241 0.00000 0.00000 -0.01236 0.00000 0.00000 19.63336 0.00000 0.00000 -0.00080 0.01655 0.00000 -0.01257 0.00018 0.00000 19.54673 0.03658 0.00247 -0.04663 0.00000 0.00018 -0.01241 0.00000 0.03658 19.58633 Atom # 10 0.64662 -1.86276 -0.00203 0.00191 0.00092 0.01441 -0.01359 -0.00651 -1.86276 5.43581 0.00549 -0.00518 -0.00249 -0.03925 0.03698 0.01783 -0.00203 0.00549 -0.36383 0.00074 0.00161 1.26299 -0.00398 -0.00868 0.00191 -0.00518 0.00074 -0.36266 0.00029 -0.00398 1.25683 -0.00166 0.00092 -0.00249 0.00161 0.00029 -0.36195 -0.00868 -0.00166 1.25302 0.01441 -0.03925 1.26299 -0.00398 -0.00868 -1.84150 0.02056 0.04467 -0.01359 0.03698 -0.00398 1.25683 -0.00166 0.02056 -1.81034 0.00901 -0.00651 0.01783 -0.00868 -0.00166 1.25302 0.04467 0.00901 -1.79074 Augmentation waves occupancies Rhoij: Atom # 1 1.17092 -0.00137 0.00000 0.02455 -0.05322 0.00000 -0.00004 0.00025 -0.00137 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00000 1.13758 0.00000 0.00000 -0.00158 0.00000 0.00000 0.02455 0.00000 0.00000 0.62529 0.21537 0.00000 -0.00057 -0.00034 -0.05322 0.00027 0.00000 0.21537 0.85370 0.00000 -0.00034 -0.00109 0.00000 0.00000 -0.00158 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00057 -0.00034 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00034 -0.00109 0.00000 0.00000 0.00000 Atom # 10 2.00575 0.03372 0.00150 -0.00386 0.01012 0.00996 -0.00922 -0.00377 0.03372 0.00238 0.02853 -0.02548 -0.01248 0.00151 -0.00107 -0.00072 0.00150 0.02853 1.88951 0.02135 0.01391 0.05215 -0.00540 -0.01405 -0.00386 -0.02548 0.02135 1.80504 0.06770 -0.00535 0.03570 0.00063 0.01012 -0.01248 0.01391 0.06770 1.82775 -0.01416 0.00062 0.03220 0.00996 0.00151 0.05215 -0.00535 -0.01416 0.00193 -0.00038 -0.00072 -0.00922 -0.00107 -0.00540 0.03570 0.00062 -0.00038 0.00105 0.00011 -0.00377 -0.00072 -0.01405 0.00063 0.03220 -0.00072 0.00011 0.00095 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.78016480608073E+00 0.00000000000000E+00 3.26207695299936E-01 9.01899547283141E+00 -3.23853043520951E+00 3.14823802377478E-01 1.24038880061960E+01 -2.95991197379145E+00 -1.80250730612484E-01 9.01899547283141E+00 3.23853043520951E+00 3.14823802377478E-01 1.24038880061960E+01 2.95991197379145E+00 -1.80250730612484E-01 1.40412254221161E+01 0.00000000000000E+00 -3.14035336057976E-01 1.74261313190519E+01 0.00000000000000E+00 -6.80655395326728E-01 7.97405539666849E+00 2.11842360351098E+00 3.38817836355437E+00 6.93245225541533E+00 0.00000000000000E+00 2.63646751942312E+00 7.97405539666849E+00 -2.11842360351098E+00 3.38817836355437E+00 Reduced coordinates (xred) 1.84060585861453E-01 1.84060585861453E-01 1.08573191202492E-02 7.12260536332903E-01 1.66030054564517E-01 1.04784238333792E-02 8.53578106648730E-01 3.54341129945277E-01 -5.99936706618272E-03 1.66030054564517E-01 7.12260536332903E-01 1.04784238333792E-02 3.54341129945277E-01 8.53578106648730E-01 -5.99936706618272E-03 6.83683466194414E-01 6.83683466194414E-01 -1.04521809501801E-02 8.48498439730408E-01 8.48498439730408E-01 -2.26545631646940E-02 2.09612773813822E-01 5.66919141218846E-01 1.12770281815730E-01 3.37549098794780E-01 3.37549098794780E-01 8.77507478241092E-02 5.66919141218846E-01 2.09612773813822E-01 1.12770281815730E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.84292E-03 4.05248E-03 (free atoms) 6.47205416661487E-04 -0.00000000000000E+00 1.38651126688466E-03 9.91463399675306E-04 -1.79380060067102E-03 -4.99507176114661E-03 -4.67745205398445E-03 -7.67811590518299E-03 2.44323583668211E-03 9.91463399675306E-04 1.79380060067102E-03 -4.99507176114661E-03 -4.67745205398445E-03 7.67811590518299E-03 2.44323583668211E-03 5.67905247877404E-03 -0.00000000000000E+00 9.38972194458933E-04 7.84292110384194E-03 -0.00000000000000E+00 7.61522601392982E-04 -2.61107258600762E-04 4.80568742435490E-03 4.23471743467752E-03 -6.27498717345764E-03 -0.00000000000000E+00 -6.45276908316262E-03 -2.61107258600762E-04 -4.80568742435490E-03 4.23471743467752E-03 Reduced forces (fred) -6.64602670614704E-03 -6.64602670614704E-03 -4.16576725680197E-02 -2.08163586472194E-02 4.54068521777271E-04 1.50076720506676E-01 2.50928260103772E-03 9.35544105239609E-02 -7.34069177235338E-02 4.54068521777271E-04 -2.08163586472194E-02 1.50076720506676E-01 9.35544105239609E-02 2.50928260103772E-03 -7.34069177235338E-02 -5.83170867670347E-02 -5.83170867670347E-02 -2.82113800020776E-02 -8.05374333534058E-02 -8.05374333534058E-02 -2.28799144584336E-02 3.11735638022036E-02 -2.58110443635347E-02 -1.27231906819085E-01 6.44366243883620E-02 6.44366243883620E-02 1.93873175100416E-01 -2.58110443635347E-02 3.11735638022036E-02 -1.27231906819085E-01 Scale of Primitive Cell (acell) [bohr] 1.18577433640282E+01 1.18577433640282E+01 3.00449578470573E+01 Real space primitive translations (rprimd) [bohr] 1.02688057532484E+01 -5.92887168201412E+00 0.00000000000000E+00 1.02688057532484E+01 5.92887168201412E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00449578470573E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65842018441247E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18574824908046E+01 1.18574824908046E+01 3.00449578470573E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.67632140022527E-05 0.00000000000000E+00 6.43877113487131E-06 0.00000000000000E+00 -9.28085525053363E-05 0.00000000000000E+00 6.43877113487131E-06 0.00000000000000E+00 -5.56635233048042E-05 Total energy (etotal) [Ha]= -7.66750762572598E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.97401E-04 Relative = 1.30081E-05 --- Iteration: ( 31/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.692702512547 -7.669E+01 1.619E-03 7.484E+00 1.571E-01 1.573E-01 ETOT 2 -76.677387403748 1.532E-02 2.734E-06 6.290E-01 1.243E-01 3.301E-02 ETOT 3 -76.676251526755 1.136E-03 9.062E-05 1.816E-01 2.985E-02 5.348E-03 ETOT 4 -76.675963971969 2.876E-04 8.067E-06 2.145E-02 7.312E-03 2.348E-03 ETOT 5 -76.675954086841 9.885E-06 8.889E-07 4.717E-03 1.505E-03 3.336E-03 ETOT 6 -76.675946374999 7.712E-06 5.719E-07 1.324E-03 8.931E-04 2.543E-03 ETOT 7 -76.675955669236 -9.294E-06 4.000E-07 6.574E-04 1.116E-03 1.693E-03 ETOT 8 -76.675973068474 -1.740E-05 8.031E-08 3.725E-04 4.241E-04 1.381E-03 ETOT 9 -76.676005185375 -3.212E-05 1.114E-07 1.932E-04 5.695E-04 1.529E-03 ETOT 10 -76.676018471171 -1.329E-05 1.341E-07 1.448E-04 2.000E-04 1.594E-03 ETOT 11 -76.676041728862 -2.326E-05 2.854E-08 8.997E-05 2.312E-04 1.655E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.312E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.61175892E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.17462198E-06 sigma(3 1)= 1.33682272E-06 sigma(3 3)= 2.96826821E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87106851 2 1.90363 0.88608024 3 1.20000 2.57249614 4 1.90363 0.88608024 5 1.20000 2.57249614 6 1.90363 0.89924650 7 1.20000 2.59452910 8 1.41465 4.66677327 9 1.50737 2.63446970 10 1.41465 4.66677327 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632590045397631 Compensation charge over fine fft grid = 1.632558262379126 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33795 0.04289 0.00000 -0.00002 0.00014 0.00000 -0.00099 0.00225 0.04289 38.77773 0.00000 -0.00016 0.00004 0.00000 0.02106 -0.04219 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01040 0.00000 0.00000 -0.00002 -0.00016 0.00000 0.07300 -0.00003 0.00000 -0.01067 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07297 0.00000 0.00018 -0.01050 0.00000 0.00000 -0.01040 0.00000 0.00000 19.55438 0.00000 0.00000 -0.00099 0.02106 0.00000 -0.01067 0.00018 0.00000 19.46662 0.03846 0.00225 -0.04219 0.00000 0.00018 -0.01050 0.00000 0.03846 19.50768 Atom # 10 0.64719 -1.86459 -0.00200 0.00196 0.00080 0.01421 -0.01391 -0.00567 -1.86459 5.44182 0.00543 -0.00530 -0.00217 -0.03878 0.03790 0.01554 -0.00200 0.00543 -0.36466 0.00080 0.00152 1.26756 -0.00435 -0.00817 0.00196 -0.00530 0.00080 -0.36349 0.00031 -0.00435 1.26134 -0.00178 0.00080 -0.00217 0.00152 0.00031 -0.36280 -0.00817 -0.00178 1.25763 0.01421 -0.03878 1.26756 -0.00435 -0.00817 -1.86607 0.02246 0.04211 -0.01391 0.03790 -0.00435 1.26134 -0.00178 0.02246 -1.83445 0.00962 -0.00567 0.01554 -0.00817 -0.00178 1.25763 0.04211 0.00962 -1.81545 Augmentation waves occupancies Rhoij: Atom # 1 1.18082 -0.00144 0.00000 0.03366 -0.04758 0.00000 -0.00006 0.00023 -0.00144 0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16590 0.00000 0.00000 -0.00165 0.00000 0.00000 0.03366 0.00000 0.00000 0.63462 0.23363 0.00000 -0.00059 -0.00036 -0.04758 0.00025 0.00000 0.23363 0.87800 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00165 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00440 0.03301 -0.00288 -0.00126 0.01065 0.00956 -0.00927 -0.00315 0.03301 0.00233 0.02827 -0.02613 -0.01082 0.00148 -0.00109 -0.00065 -0.00288 0.02827 1.87456 0.02501 0.01575 0.05163 -0.00591 -0.01328 -0.00126 -0.02613 0.02501 1.80795 0.06654 -0.00586 0.03551 0.00050 0.01065 -0.01082 0.01575 0.06654 1.81772 -0.01337 0.00049 0.03153 0.00956 0.00148 0.05163 -0.00586 -0.01337 0.00190 -0.00041 -0.00068 -0.00927 -0.00109 -0.00591 0.03551 0.00049 -0.00041 0.00105 0.00010 -0.00315 -0.00065 -0.01328 0.00050 0.03153 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75576388353268E+00 -4.44089209850063E-16 3.48551419854335E-01 9.03443482229718E+00 -3.22742623701070E+00 3.17201677454748E-01 1.24088155345550E+01 -2.95702792094449E+00 -1.54551883224540E-01 9.03443482229718E+00 3.22742623701070E+00 3.17201677454747E-01 1.24088155345550E+01 2.95702792094449E+00 -1.54551883224539E-01 1.41005117659976E+01 -1.77635683940025E-15 -2.61031679442462E-01 1.74846976773194E+01 0.00000000000000E+00 -7.10084457552931E-01 7.89634227517891E+00 2.13873835746304E+00 3.37154981570185E+00 6.89804040902952E+00 0.00000000000000E+00 2.56268499487333E+00 7.89634227517890E+00 -2.13873835746303E+00 3.37154981570185E+00 Reduced coordinates (xred) 1.82973324015340E-01 1.82973324015340E-01 1.16073929775669E-02 7.12468527640831E-01 1.67810755773960E-01 1.05633898289653E-02 8.54045526727532E-01 3.55019950154947E-01 -5.14685736973896E-03 1.67810755773960E-01 7.12468527640831E-01 1.05633898289652E-02 3.55019950154947E-01 8.54045526727532E-01 -5.14685736973894E-03 6.86948804064654E-01 6.86948804064654E-01 -8.69282725673350E-03 8.51819590536456E-01 8.51819590536456E-01 -2.36470973193104E-02 2.04228188544964E-01 5.65159897850571E-01 1.12278709610908E-01 3.36058767795881E-01 3.36058767795881E-01 8.53420474535438E-02 5.65159897850570E-01 2.04228188544964E-01 1.12278709610908E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.65527E-03 8.20833E-04 (free atoms) 4.48848695938488E-05 -0.00000000000000E+00 4.42721499152017E-04 2.83842426951913E-04 -4.13509290634969E-04 -1.27067923129451E-03 -5.91926572399242E-04 -1.16837137573846E-03 1.65527041100292E-03 2.83842426951913E-04 4.13509290634969E-04 -1.27067923129451E-03 -5.91926572399242E-04 1.16837137573846E-03 1.65527041100292E-03 8.14090130096028E-04 -0.00000000000000E+00 -4.56115024574391E-04 1.37340759711783E-03 -0.00000000000000E+00 3.77372562299638E-04 -1.07158765166388E-04 -9.99277196858856E-04 -2.78541220907405E-04 -1.40189677558027E-03 -0.00000000000000E+00 -5.76078954479278E-04 -1.07158765166388E-04 9.99277196858856E-04 -2.78541220907405E-04 Reduced forces (fred) -4.60659970640088E-04 -4.60659970640088E-04 -1.32942175239268E-02 -5.36340855426711E-03 -4.62823993548915E-04 3.81564621016179E-02 -8.48277178889038E-04 1.29983348678120E-02 -4.97051192384868E-02 -4.62823993548915E-04 -5.36340855426711E-03 3.81564621016179E-02 1.29983348678120E-02 -8.48277178889038E-04 -4.97051192384868E-02 -8.35512587697962E-03 -8.35512587697962E-03 1.36964036402965E-02 -1.40954827114364E-02 -1.40954827114364E-02 -1.13318936179568E-02 -4.82153483733501E-03 7.02110694535518E-03 8.36414673155889E-03 1.43878713099290E-02 1.43878713099290E-02 1.72987283122073E-02 7.02110694535518E-03 -4.82153483733501E-03 8.36414673155889E-03 Scale of Primitive Cell (acell) [bohr] 1.18512078729671E+01 1.18512078729671E+01 3.00283983257881E+01 Real space primitive translations (rprimd) [bohr] 1.02631460179895E+01 -5.92560393648356E+00 0.00000000000000E+00 1.02631460179895E+01 5.92560393648356E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00283983257881E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65237441428240E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18509471435259E+01 1.18509471435259E+01 3.00283983257881E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.61175891771280E-05 0.00000000000000E+00 1.33682272145280E-06 0.00000000000000E+00 4.17462197806341E-06 0.00000000000000E+00 1.33682272145280E-06 0.00000000000000E+00 2.96826820976963E-05 Total energy (etotal) [Ha]= -7.66760417288617E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.65472E-04 Relative =-1.25916E-05 --- Iteration: ( 32/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.682001067275 -7.668E+01 1.606E-02 2.896E+00 9.638E-02 9.649E-02 ETOT 2 -76.676463200388 5.538E-03 1.634E-06 3.295E-01 7.758E-02 1.891E-02 ETOT 3 -76.675952337797 5.109E-04 4.193E-05 7.081E-02 1.998E-02 4.434E-03 ETOT 4 -76.675851664834 1.007E-04 3.693E-06 1.186E-02 5.050E-03 4.529E-03 ETOT 5 -76.675851279764 3.851E-07 4.285E-07 2.212E-03 1.264E-03 4.053E-03 ETOT 6 -76.675860442993 -9.163E-06 2.129E-07 5.392E-04 4.699E-04 3.876E-03 ETOT 7 -76.675875077861 -1.463E-05 1.278E-07 3.038E-04 4.660E-04 3.892E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 4.660E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.74341704E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.29065158E-05 sigma(3 1)= -2.25370757E-06 sigma(3 3)= 4.56996068E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88259506 2 1.90363 0.88888018 3 1.20000 2.58431966 4 1.90363 0.88888018 5 1.20000 2.58431966 6 1.90363 0.89369148 7 1.20000 2.58663108 8 1.41465 4.64456705 9 1.50737 2.62082357 10 1.41465 4.64456705 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630796921988484 Compensation charge over fine fft grid = 1.630531753580717 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33802 0.04288 0.00000 -0.00002 0.00014 0.00000 -0.00110 0.00207 0.04288 38.76795 0.00000 -0.00019 -0.00000 0.00000 0.02388 -0.03843 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01049 0.00000 0.00000 -0.00002 -0.00019 0.00000 0.07303 -0.00003 0.00000 -0.01080 0.00018 0.00014 -0.00000 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01063 0.00000 0.00000 -0.01049 0.00000 0.00000 19.54955 0.00000 0.00000 -0.00110 0.02388 0.00000 -0.01080 0.00018 0.00000 19.46092 0.03956 0.00207 -0.03843 0.00000 0.00018 -0.01063 0.00000 0.03956 19.50319 Atom # 10 0.64722 -1.86470 -0.00198 0.00198 0.00073 0.01404 -0.01407 -0.00521 -1.86470 5.44216 0.00536 -0.00536 -0.00200 -0.03835 0.03835 0.01430 -0.00198 0.00536 -0.36459 0.00084 0.00147 1.26722 -0.00456 -0.00790 0.00198 -0.00536 0.00084 -0.36343 0.00032 -0.00456 1.26106 -0.00184 0.00073 -0.00200 0.00147 0.00032 -0.36275 -0.00790 -0.00184 1.25740 0.01404 -0.03835 1.26722 -0.00456 -0.00790 -1.86453 0.02359 0.04071 -0.01407 0.03835 -0.00456 1.26106 -0.00184 0.02359 -1.83309 0.00990 -0.00521 0.01430 -0.00790 -0.00184 1.25740 0.04071 0.00990 -1.81446 Augmentation waves occupancies Rhoij: Atom # 1 1.18702 -0.00149 0.00000 0.03950 -0.04207 0.00000 -0.00006 0.00021 -0.00149 0.00000 0.00000 -0.00000 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18334 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03950 -0.00000 0.00000 0.63947 0.24480 0.00000 -0.00060 -0.00037 -0.04207 0.00023 0.00000 0.24480 0.89467 0.00000 -0.00037 -0.00118 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00037 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00347 0.03257 -0.00527 0.00056 0.01091 0.00928 -0.00926 -0.00280 0.03257 0.00230 0.02801 -0.02645 -0.00989 0.00146 -0.00111 -0.00061 -0.00527 0.02801 1.86553 0.02735 0.01706 0.05119 -0.00622 -0.01283 0.00056 -0.02645 0.02735 1.80860 0.06565 -0.00616 0.03539 0.00044 0.01091 -0.00989 0.01706 0.06565 1.81115 -0.01292 0.00042 0.03117 0.00928 0.00146 0.05119 -0.00616 -0.01292 0.00187 -0.00043 -0.00065 -0.00926 -0.00111 -0.00622 0.03539 0.00042 -0.00043 0.00105 0.00009 -0.00280 -0.00061 -0.01283 0.00044 0.03117 -0.00065 0.00009 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74102528493046E+00 -6.66133814775094E-16 3.61720415453120E-01 9.04416944975632E+00 -3.22120952662805E+00 3.18147791036872E-01 1.24138948704007E+01 -2.95213996603489E+00 -1.35709297891851E-01 9.04416944975632E+00 3.22120952662805E+00 3.18147791036871E-01 1.24138948704007E+01 2.95213996603489E+00 -1.35709297891850E-01 1.41326167533902E+01 -2.66453525910038E-15 -2.33280231507618E-01 1.75156723726883E+01 0.00000000000000E+00 -7.28304375751765E-01 7.84822636966713E+00 2.14902504481690E+00 3.36150722182251E+00 6.87340987403543E+00 4.44089209850063E-16 2.51666336189773E+00 7.84822636966712E+00 -2.14902504481689E+00 3.36150722182251E+00 Reduced coordinates (xred) 1.82332785929663E-01 1.82332785929663E-01 1.20510664335240E-02 7.12721144214300E-01 1.68881350608008E-01 1.05994021948179E-02 8.54243618015198E-01 3.55831088015659E-01 -4.52128686873509E-03 1.68881350608008E-01 7.12721144214300E-01 1.05994021948179E-02 3.55831088015660E-01 8.54243618015198E-01 -4.52128686873507E-03 6.88805658572223E-01 6.88805658572223E-01 -7.77195714542276E-03 8.53691461003543E-01 8.53691461003543E-01 -2.42641665801919E-02 2.01101565551050E-01 5.63923458124860E-01 1.11991873049819E-01 3.35001203070625E-01 3.35001203070625E-01 8.38450805356216E-02 5.63923458124859E-01 2.01101565551050E-01 1.11991873049819E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.89209E-03 1.72074E-03 (free atoms) -8.63346509037121E-04 -0.00000000000000E+00 -8.82346688148322E-04 -3.69395532369762E-04 5.28519492218804E-04 7.01510915659257E-04 7.66058117896708E-04 1.61706197563142E-03 1.24049506579045E-03 -3.69395532369762E-04 -5.28519492218804E-04 7.01510915659257E-04 7.66058117896708E-04 -1.61706197563142E-03 1.24049506579045E-03 -1.15086370097350E-03 -0.00000000000000E+00 -1.20610019082629E-03 -1.62024946347585E-03 -0.00000000000000E+00 1.13652355610558E-04 -2.02384156304446E-04 -3.74141272705053E-03 -2.90065144666450E-03 3.24590281504147E-03 -0.00000000000000E+00 3.89208545379365E-03 -2.02384156304446E-04 3.74141272705053E-03 -2.90065144666450E-03 Reduced forces (fred) 8.85688523733260E-03 8.85688523733260E-03 2.64841964295242E-02 6.92001500107357E-03 6.59082853926135E-04 -2.10562958271704E-02 1.71917147469935E-03 -1.74368207946815E-02 -3.72342475282542E-02 6.59082853926135E-04 6.92001500107357E-03 -2.10562958271704E-02 -1.74368207946815E-02 1.71917147469935E-03 -3.72342475282542E-02 1.18064619670523E-02 1.18064619670523E-02 3.62018635039754E-02 1.66217890541541E-02 1.66217890541541E-02 -3.41134766084392E-03 -2.00844916796593E-02 2.42369223143577E-02 8.70648960537978E-02 -3.32990154282550E-02 -3.32990154282550E-02 -1.16823417669402E-01 2.42369223143577E-02 -2.00844916796593E-02 8.70648960537978E-02 Scale of Primitive Cell (acell) [bohr] 1.18461707454972E+01 1.18461707454972E+01 3.00156353338885E+01 Real space primitive translations (rprimd) [bohr] 1.02587838656006E+01 -5.92308537274861E+00 0.00000000000000E+00 1.02587838656006E+01 5.92308537274861E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00156353338885E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64771927938683E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18459101268740E+01 1.18459101268740E+01 3.00156353338885E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.74341704179265E-05 0.00000000000000E+00 -2.25370757138832E-06 0.00000000000000E+00 2.29065158164438E-05 0.00000000000000E+00 -2.25370757138832E-06 0.00000000000000E+00 4.56996068446133E-05 Total energy (etotal) [Ha]= -7.66758750778612E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.66651E-04 Relative = 2.17345E-06 --- Iteration: ( 33/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676736540668 -7.668E+01 1.775E-05 2.586E-01 2.828E-02 2.808E-02 ETOT 2 -76.676120778116 6.158E-04 1.944E-07 2.069E-02 2.177E-02 6.314E-03 ETOT 3 -76.676081630647 3.915E-05 2.504E-06 4.821E-03 5.330E-03 4.035E-03 ETOT 4 -76.676073015099 8.616E-06 4.214E-07 6.448E-04 2.117E-03 2.515E-03 ETOT 5 -76.676073410733 -3.956E-07 4.112E-08 2.208E-04 5.339E-04 2.500E-03 ETOT 6 -76.676073533790 -1.231E-07 2.741E-08 7.773E-05 1.996E-04 2.459E-03 ETOT 7 -76.676074182840 -6.491E-07 1.404E-08 3.063E-05 1.661E-04 2.478E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.661E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.31645602E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.07175971E-05 sigma(3 1)= -1.14710117E-06 sigma(3 3)= -1.27085958E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87892138 2 1.90363 0.88819584 3 1.20000 2.57996814 4 1.90363 0.88819584 5 1.20000 2.57996814 6 1.90363 0.89305197 7 1.20000 2.58583942 8 1.41465 4.65700165 9 1.50737 2.62687824 10 1.41465 4.65700165 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631679064490842 Compensation charge over fine fft grid = 1.631612705257627 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04153 0.00000 -0.00002 0.00014 0.00000 -0.00107 0.00214 0.04153 38.78369 0.00000 -0.00018 0.00001 0.00000 0.02312 -0.03980 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01244 0.00000 0.00000 -0.00002 -0.00018 0.00000 0.07303 -0.00003 0.00000 -0.01274 0.00018 0.00014 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01257 0.00000 0.00000 -0.01244 0.00000 0.00000 19.61807 0.00000 0.00000 -0.00107 0.02312 0.00000 -0.01274 0.00018 0.00000 19.52964 0.03916 0.00214 -0.03980 0.00000 0.00018 -0.01257 0.00000 0.03916 19.57147 Atom # 10 0.64681 -1.86336 -0.00199 0.00197 0.00075 0.01412 -0.01399 -0.00534 -1.86336 5.43776 0.00539 -0.00533 -0.00205 -0.03856 0.03811 0.01465 -0.00199 0.00539 -0.36391 0.00083 0.00148 1.26351 -0.00450 -0.00799 0.00197 -0.00533 0.00083 -0.36274 0.00032 -0.00450 1.25732 -0.00181 0.00075 -0.00205 0.00148 0.00032 -0.36205 -0.00799 -0.00181 1.25365 0.01412 -0.03856 1.26351 -0.00450 -0.00799 -1.84485 0.02325 0.04118 -0.01399 0.03811 -0.00450 1.25732 -0.00181 0.02325 -1.81329 0.00979 -0.00534 0.01465 -0.00799 -0.00181 1.25365 0.04118 0.00979 -1.79454 Augmentation waves occupancies Rhoij: Atom # 1 1.18444 -0.00148 0.00000 0.03770 -0.04410 0.00000 -0.00006 0.00022 -0.00148 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17776 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03770 -0.00000 0.00000 0.63762 0.24096 0.00000 -0.00060 -0.00037 -0.04410 0.00024 0.00000 0.24096 0.88867 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00370 0.03277 -0.00425 -0.00035 0.01069 0.00940 -0.00926 -0.00292 0.03277 0.00231 0.02812 -0.02629 -0.01020 0.00147 -0.00110 -0.00062 -0.00425 0.02812 1.86927 0.02636 0.01638 0.05139 -0.00613 -0.01299 -0.00035 -0.02629 0.02636 1.80889 0.06602 -0.00608 0.03546 0.00046 0.01069 -0.01020 0.01638 0.06602 1.81371 -0.01307 0.00045 0.03130 0.00940 0.00147 0.05139 -0.00608 -0.01307 0.00188 -0.00042 -0.00066 -0.00926 -0.00110 -0.00613 0.03546 0.00045 -0.00042 0.00105 0.00010 -0.00292 -0.00062 -0.01299 0.00046 0.03130 -0.00066 0.00010 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74575324773283E+00 0.00000000000000E+00 3.57558388528129E-01 9.04083719234394E+00 -3.22312548570387E+00 3.17013001745050E-01 1.24126025725984E+01 -2.95288498650037E+00 -1.38817022171892E-01 9.04083719234394E+00 3.22312548570387E+00 3.17013001745050E-01 1.24126025725984E+01 2.95288498650037E+00 -1.38817022171892E-01 1.41211211338210E+01 -2.66453525910038E-15 -2.44185540052998E-01 1.75046597229082E+01 0.00000000000000E+00 -7.22265513193755E-01 7.86298502938291E+00 2.14508078628391E+00 3.36356197953016E+00 6.88129895889698E+00 -1.33226762955019E-15 2.53099365411729E+00 7.86298502938290E+00 -2.14508078628390E+00 3.36356197953017E+00 Reduced coordinates (xred) 1.82544442540861E-01 1.82544442540861E-01 1.19111791737646E-02 7.12647161203598E-01 1.68539866467273E-01 1.05605092352663E-02 8.54155657798404E-01 3.55668624389789E-01 -4.62434801282192E-03 1.68539866467273E-01 7.12647161203598E-01 1.05605092352663E-02 3.55668624389790E-01 8.54155657798405E-01 -4.62434801282190E-03 6.88174584640761E-01 6.88174584640761E-01 -8.13444128995709E-03 8.53066964013122E-01 8.53066964013122E-01 -2.40605009271236E-02 2.02133046841217E-01 5.64251775631858E-01 1.12048802896689E-01 3.35351209578248E-01 3.35351209578247E-01 8.43138348003843E-02 5.64251775631857E-01 2.02133046841217E-01 1.12048802896689E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.47765E-03 9.31889E-04 (free atoms) -4.66787091454979E-04 -0.00000000000000E+00 -7.76069253956633E-04 -3.04302277233246E-04 1.39850093277656E-04 -1.04852772011039E-03 1.17681979991238E-04 5.07644084401972E-04 1.34411489288464E-03 -3.04302277233246E-04 -1.39850093277656E-04 -1.04852772011039E-03 1.17681979991238E-04 -5.07644084401972E-04 1.34411489288464E-03 -2.15439267332115E-04 -0.00000000000000E+00 -8.41821102035074E-04 -6.26241395279827E-04 -0.00000000000000E+00 -7.95760405187427E-05 3.08993511943813E-04 -2.47764952477245E-03 -3.94051847130927E-04 1.06372132466331E-03 -0.00000000000000E+00 1.89439574522380E-03 3.08993511943813E-04 2.47764952477245E-03 -3.94051847130927E-04 Reduced forces (fred) 4.78916049012523E-03 4.78916049012523E-03 2.32966079833772E-02 3.95052168001227E-03 2.29366317367773E-03 3.14754632148860E-02 1.79973037150996E-03 -4.21452674994881E-03 -4.03486126843809E-02 2.29366317367773E-03 3.95052168001227E-03 3.14754632148860E-02 -4.21452674994881E-03 1.79973037150996E-03 -4.03486126843809E-02 2.21037223611400E-03 2.21037223611400E-03 2.52703944992796E-02 6.42513600409688E-03 6.42513600409688E-03 2.38877111982339E-03 -1.78470630426191E-02 1.15066155615470E-02 1.18289332568352E-02 -1.09136097245152E-02 -1.09136097245152E-02 -5.68673411771608E-02 1.15066155615470E-02 -1.78470630426191E-02 1.18289332568352E-02 Scale of Primitive Cell (acell) [bohr] 1.18473893545787E+01 1.18473893545787E+01 3.00187230258178E+01 Real space primitive translations (rprimd) [bohr] 1.02598391810651E+01 -5.92369467728934E+00 0.00000000000000E+00 1.02598391810651E+01 5.92369467728934E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00187230258178E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64884511183207E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18471287091458E+01 1.18471287091458E+01 3.00187230258178E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.31645602456785E-05 0.00000000000000E+00 -1.14710117025310E-06 0.00000000000000E+00 -4.07175970667620E-05 0.00000000000000E+00 -1.14710117025310E-06 0.00000000000000E+00 -1.27085958115397E-05 Total energy (etotal) [Ha]= -7.66760741828403E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.99105E-04 Relative =-2.59671E-06 --- Iteration: ( 34/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.112627117841 -7.711E+01 7.179E-02 1.929E+02 6.852E-01 6.855E-01 ETOT 2 -76.687934457058 4.247E-01 3.797E-04 1.036E+01 5.506E-01 1.349E-01 ETOT 3 -76.662092174518 2.584E-02 8.618E-04 2.178E+00 9.982E-02 7.720E-02 ETOT 4 -76.657855669670 4.237E-03 2.037E-04 2.937E-01 1.160E+02 1.160E+02 ETOT 5 -76.657280356126 5.753E-04 3.580E-05 1.198E-01 1.138E+02 5.921E+01 ETOT 6 -76.656775617001 5.047E-04 1.461E-05 2.946E-02 5.921E+01 4.062E-02 ETOT 7 -76.656531528018 2.441E-04 6.604E-06 1.062E-02 4.469E-03 3.950E-02 ETOT 8 -76.656334695305 1.968E-04 5.116E-06 5.092E-03 2.556E-03 3.987E-02 ETOT 9 -76.656185308071 1.494E-04 2.995E-06 2.646E-03 2.297E-03 3.954E-02 ETOT 10 -76.656065398314 1.199E-04 1.931E-06 1.470E-03 1.634E-03 3.958E-02 ETOT 11 -76.655992064262 7.333E-05 1.347E-06 8.376E-04 9.340E-04 3.944E-02 ETOT 12 -76.655954991329 3.707E-05 1.660E-06 4.998E-04 7.337E-04 3.929E-02 ETOT 13 -76.655942464075 1.253E-05 1.069E-06 2.432E-04 6.893E-04 3.918E-02 ETOT 14 -76.655949956660 -7.493E-06 1.040E-06 1.290E-04 4.469E-04 3.916E-02 ETOT 15 -76.655973907136 -2.395E-05 5.058E-07 4.473E-05 3.382E-04 3.910E-02 At SCF step 15, forces are converged : for the second time, max diff in force= 3.382E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.18786093E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.81036702E-05 sigma(3 1)= 1.98803267E-05 sigma(3 3)= -2.42938799E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.79522650 2 1.90363 0.85603093 3 1.20000 2.58924814 4 1.90363 0.85603093 5 1.20000 2.58924814 6 1.90363 0.96745485 7 1.20000 2.57829303 8 1.41465 4.72116991 9 1.50737 2.74315824 10 1.41465 4.72116991 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.651324331577541 Compensation charge over fine fft grid = 1.651337569474141 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33759 0.04397 0.00000 -0.00003 0.00018 0.00000 -0.00009 0.00261 0.04397 38.81835 0.00000 0.00012 0.00002 0.00000 -0.00003 -0.04714 0.00000 0.00000 0.07277 0.00000 0.00000 -0.00885 0.00000 0.00000 -0.00003 0.00012 0.00000 0.07282 -0.00003 0.00000 -0.00890 0.00015 0.00018 0.00002 0.00000 -0.00003 0.07279 0.00000 0.00015 -0.00881 0.00000 0.00000 -0.00885 0.00000 0.00000 19.55349 0.00000 0.00000 -0.00009 -0.00003 0.00000 -0.00890 0.00015 0.00000 19.46711 0.02802 0.00261 -0.04714 0.00000 0.00015 -0.00881 0.00000 0.02802 19.51110 Atom # 10 0.64703 -1.86412 -0.00222 0.00168 0.00139 0.01569 -0.01188 -0.00984 -1.86412 5.44030 0.00596 -0.00451 -0.00376 -0.04247 0.03220 0.02684 -0.00222 0.00596 -0.36551 0.00042 0.00197 1.27163 -0.00226 -0.01053 0.00168 -0.00451 0.00042 -0.36421 0.00024 -0.00226 1.26496 -0.00143 0.00139 -0.00376 0.00197 0.00024 -0.36351 -0.01053 -0.00143 1.26109 0.01569 -0.04247 1.27163 -0.00226 -0.01053 -1.88484 0.01157 0.05391 -0.01188 0.03220 -0.00226 1.26496 -0.00143 0.01157 -1.85191 0.00793 -0.00984 0.02684 -0.01053 -0.00143 1.26109 0.05391 0.00793 -1.83154 Augmentation waves occupancies Rhoij: Atom # 1 1.15987 -0.00114 0.00000 -0.00575 -0.04279 0.00000 -0.00001 0.00030 -0.00114 0.00000 0.00000 -0.00001 0.00036 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.04214 0.00000 0.00000 -0.00139 0.00000 0.00000 -0.00575 -0.00001 0.00000 0.57055 0.14844 0.00000 -0.00047 -0.00025 -0.04279 0.00036 0.00000 0.14844 0.80796 0.00000 -0.00025 -0.00093 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00047 -0.00025 0.00000 0.00000 0.00000 0.00030 -0.00000 0.00000 -0.00025 -0.00093 0.00000 0.00000 0.00000 Atom # 10 2.01561 0.03702 0.02406 -0.01419 0.00343 0.01213 -0.00867 -0.00646 0.03702 0.00261 0.03021 -0.02187 -0.01867 0.00168 -0.00093 -0.00099 0.02406 0.03021 1.95857 0.00695 -0.00509 0.05507 -0.00279 -0.01689 -0.01419 -0.02187 0.00695 1.79396 0.06924 -0.00275 0.03652 0.00047 0.00343 -0.01867 -0.00509 0.06924 1.87324 -0.01713 0.00050 0.03495 0.01213 0.00168 0.05507 -0.00275 -0.01713 0.00212 -0.00024 -0.00089 -0.00867 -0.00093 -0.00279 0.03652 0.00050 -0.00024 0.00105 0.00011 -0.00646 -0.00099 -0.01689 0.00047 0.03495 -0.00089 0.00011 0.00113 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.87787373535220E+00 0.00000000000000E+00 2.44912768859551E-01 8.94963360082356E+00 -3.27429974313547E+00 2.88249661306989E-01 1.23814943532960E+01 -2.96304766152912E+00 -1.94146218393607E-01 8.94963360082356E+00 3.27429974313547E+00 2.88249661306989E-01 1.23814943532960E+01 2.96304766152912E+00 -1.94146218393607E-01 1.37941543780707E+01 0.00000000000000E+00 -5.67018336350316E-01 1.71956943077782E+01 0.00000000000000E+00 -5.58308824738852E-01 8.24048936174299E+00 2.03680497602277E+00 3.40404845365041E+00 7.08848259041614E+00 0.00000000000000E+00 2.90880864413607E+00 8.24048936174299E+00 -2.03680497602277E+00 3.40404845365041E+00 Reduced coordinates (xred) 1.88583592042568E-01 1.88583592042568E-01 8.14141706349444E-03 7.11015424063307E-01 1.59437905307349E-01 9.58202678463447E-03 8.51692867347049E-01 3.52547827089732E-01 -6.45382983746781E-03 1.59437905307349E-01 7.11015424063307E-01 9.58202678463447E-03 3.52547827089732E-01 8.51692867347049E-01 -6.45382983746781E-03 6.70818948562292E-01 6.70818948562292E-01 -1.88488855863779E-02 8.36238109215342E-01 8.36238109215342E-01 -1.85593630482984E-02 2.29183849445634E-01 5.72297163130411E-01 1.13157751204896E-01 3.44717646901537E-01 3.44717646901537E-01 9.66949352624002E-02 5.72297163130411E-01 2.29183849445634E-01 1.13157751204896E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.91013E-02 1.86719E-02 (free atoms) -1.83927696388042E-03 -6.93889390390723E-19 5.10785732323701E-03 2.16034105746447E-03 -4.86869860291768E-03 -9.93932500356431E-03 -1.97771345533871E-02 -3.25097255855874E-02 6.68019202558691E-04 2.16034105746447E-03 4.86869860291767E-03 -9.93932500356431E-03 -1.97771345533871E-02 3.25097255855874E-02 6.68019202558691E-04 2.83403845554742E-02 -6.93889390390723E-19 9.55219921342053E-03 2.80641920881030E-02 -6.93889390390723E-19 3.59648887430519E-04 6.72410364401786E-03 3.91013383141078E-02 1.62818319580360E-02 -3.27799199758873E-02 -6.93889390390723E-19 -2.90407577381488E-02 6.72410364401786E-03 -3.91013383141078E-02 1.62818319580360E-02 Reduced forces (fred) 1.89106691441645E-02 1.89106691441645E-02 -1.53656233333484E-01 -5.11135063484269E-02 6.69007716560900E-03 2.98998023100057E-01 1.03544241781212E-02 3.96325869767041E-01 -2.00955719715673E-02 6.69007716560899E-03 -5.11135063484269E-02 2.98998023100057E-01 3.96325869767041E-01 1.03544241781212E-02 -2.00955719715673E-02 -2.91383867830471E-01 -2.91383867830471E-01 -2.87352378561566E-01 -2.88544173497788E-01 -2.88544173497788E-01 -1.08190753711441E-02 1.62980761789692E-01 -3.01249550884752E-01 -4.89795390145135E-01 3.37029296516811E-01 3.37029296516811E-01 8.73613565299487E-01 -3.01249550884752E-01 1.62980761789692E-01 -4.89795390145135E-01 Scale of Primitive Cell (acell) [bohr] 1.18724916509303E+01 1.18724916509303E+01 3.00823268172470E+01 Real space primitive translations (rprimd) [bohr] 1.02815777697056E+01 -5.93624582546513E+00 0.00000000000000E+00 1.02815777697056E+01 5.93624582546513E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00823268172470E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.67208785237753E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18722304532407E+01 1.18722304532407E+01 3.00823268172470E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.18786093389675E-05 0.00000000000000E+00 1.98803266555563E-05 0.00000000000000E+00 -9.81036702202685E-05 0.00000000000000E+00 1.98803266555563E-05 0.00000000000000E+00 -2.42938799381528E-05 Total energy (etotal) [Ha]= -7.66559739071363E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.01003E-02 Relative = 2.62180E-04 --- Iteration: ( 35/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.065007372528 -7.707E+01 2.238E+00 1.775E+02 6.031E-01 5.964E-01 ETOT 2 -76.708466437219 3.565E-01 3.886E-04 1.035E+01 4.786E-01 1.399E-01 ETOT 3 -76.683155610709 2.531E-02 1.725E-03 2.915E+00 6.848E-01 5.469E-01 ETOT 4 -76.677128668537 6.027E-03 1.464E-04 3.035E-01 6.794E-02 6.148E-01 ETOT 5 -76.676180584429 9.481E-04 3.575E-05 1.235E-01 3.113E-01 3.035E-01 ETOT 6 -76.675738866390 4.417E-04 2.888E-05 3.179E-02 3.137E-01 1.251E-02 ETOT 7 -76.675613217948 1.256E-04 6.714E-06 1.132E-02 3.418E-03 9.095E-03 ETOT 8 -76.675520238603 9.298E-05 5.162E-06 5.555E-03 3.031E-03 6.064E-03 ETOT 9 -76.675505614606 1.462E-05 5.579E-06 2.622E-03 2.949E-03 3.460E-03 ETOT 10 -76.675578403642 -7.279E-05 1.649E-06 1.445E-03 1.268E-03 2.341E-03 ETOT 11 -76.675661238478 -8.283E-05 1.854E-06 9.101E-04 1.055E-03 1.893E-03 ETOT 12 -76.675781838939 -1.206E-04 7.232E-07 5.366E-04 8.742E-04 2.030E-03 ETOT 13 -76.675854951474 -7.311E-05 7.554E-07 3.722E-04 2.584E-04 2.040E-03 ETOT 14 -76.675958892669 -1.039E-04 3.701E-07 1.870E-04 4.260E-04 2.065E-03 At SCF step 14, forces are converged : for the second time, max diff in force= 4.260E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.04750153E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.05149502E-06 sigma(3 1)= 9.50202558E-07 sigma(3 3)= 3.48455794E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87448959 2 1.90363 0.88486762 3 1.20000 2.57733711 4 1.90363 0.88486762 5 1.20000 2.57733711 6 1.90363 0.90130069 7 1.20000 2.59418209 8 1.41465 4.66472889 9 1.50737 2.63770209 10 1.41465 4.66472889 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633648827741079 Compensation charge over fine fft grid = 1.633582317099897 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33796 0.04286 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00221 0.04286 38.77625 0.00000 -0.00015 0.00004 0.00000 0.02165 -0.04142 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01045 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07301 -0.00003 0.00000 -0.01073 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07297 0.00000 0.00018 -0.01055 0.00000 0.00000 -0.01045 0.00000 0.00000 19.55499 0.00000 0.00000 -0.00102 0.02165 0.00000 -0.01073 0.00018 0.00000 19.46666 0.03837 0.00221 -0.04142 0.00000 0.00018 -0.01055 0.00000 0.03837 19.50801 Atom # 10 0.64719 -1.86461 -0.00201 0.00196 0.00079 0.01428 -0.01392 -0.00565 -1.86461 5.44189 0.00545 -0.00530 -0.00217 -0.03895 0.03792 0.01548 -0.00201 0.00545 -0.36470 0.00081 0.00152 1.26778 -0.00436 -0.00817 0.00196 -0.00530 0.00081 -0.36352 0.00032 -0.00436 1.26151 -0.00180 0.00079 -0.00217 0.00152 0.00032 -0.36283 -0.00817 -0.00180 1.25779 0.01428 -0.03895 1.26778 -0.00436 -0.00817 -1.86716 0.02255 0.04208 -0.01392 0.03792 -0.00436 1.26151 -0.00180 0.02255 -1.83526 0.00976 -0.00565 0.01548 -0.00817 -0.00180 1.25779 0.04208 0.00976 -1.81625 Augmentation waves occupancies Rhoij: Atom # 1 1.18191 -0.00145 0.00000 0.03440 -0.04674 0.00000 -0.00006 0.00023 -0.00145 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17058 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03440 -0.00000 0.00000 0.63435 0.23386 0.00000 -0.00059 -0.00036 -0.04674 0.00025 0.00000 0.23386 0.88033 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03310 -0.00250 -0.00158 0.01042 0.00962 -0.00929 -0.00314 0.03310 0.00234 0.02838 -0.02611 -0.01077 0.00149 -0.00110 -0.00065 -0.00250 0.02838 1.87602 0.02460 0.01500 0.05178 -0.00594 -0.01328 -0.00158 -0.02611 0.02460 1.80868 0.06702 -0.00589 0.03554 0.00047 0.01042 -0.01077 0.01500 0.06702 1.81840 -0.01337 0.00046 0.03156 0.00962 0.00149 0.05178 -0.00589 -0.01337 0.00190 -0.00041 -0.00068 -0.00929 -0.00110 -0.00594 0.03554 0.00046 -0.00041 0.00105 0.00010 -0.00314 -0.00065 -0.01328 0.00047 0.03156 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75209084210635E+00 0.00000000000000E+00 3.49992788667102E-01 9.03398459083043E+00 -3.22574207780926E+00 3.13335577507280E-01 1.24092911028527E+01 -2.95362916811272E+00 -1.40781170004443E-01 9.03398459083043E+00 3.22574207780926E+00 3.13335577507280E-01 1.24092911028527E+01 2.95362916811272E+00 -1.40781170004442E-01 1.41005670468605E+01 -4.44089209850063E-15 -2.63204860088589E-01 1.74848170778805E+01 0.00000000000000E+00 -7.11382874641691E-01 7.88950984161385E+00 2.13818738526301E+00 3.36473670227571E+00 6.89531875195230E+00 -1.55431223447522E-15 2.55676171220066E+00 7.88950984161383E+00 -2.13818738526300E+00 3.36473670227571E+00 Reduced coordinates (xred) 1.82830313777231E-01 1.82830313777231E-01 1.16576843392956E-02 7.12444506670056E-01 1.67963941262391E-01 1.04366929066219E-02 8.53949743261181E-01 3.55399753625686E-01 -4.68918930323884E-03 1.67963941262391E-01 7.12444506670056E-01 1.04366929066219E-02 3.55399753625686E-01 8.53949743261181E-01 -4.68918930323882E-03 6.87086535508068E-01 6.87086535508067E-01 -8.76692113333719E-03 8.51992856039645E-01 8.51992856039645E-01 -2.36949939126933E-02 2.03981906911269E-01 5.64891566888238E-01 1.12073847319414E-01 3.35992209161372E-01 3.35992209161372E-01 8.51615288564768E-02 5.64891566888237E-01 2.03981906911269E-01 1.12073847319414E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.06502E-03 7.62353E-04 (free atoms) 6.19888111742068E-04 -0.00000000000000E+00 8.42795448369393E-04 1.30222906231910E-04 -4.99023348510926E-05 -7.22340406442629E-04 -9.05240079879955E-04 -1.42436015300884E-03 7.09485444408082E-04 1.30222906231910E-04 4.99023348510926E-05 -7.22340406442629E-04 -9.05240079879955E-04 1.42436015300884E-03 7.09485444408082E-04 1.18361595849156E-03 -0.00000000000000E+00 3.24567028866020E-04 1.11964362964579E-03 -0.00000000000000E+00 -3.38171298819984E-04 3.45951807121756E-04 -4.49394386333723E-04 3.71785137064611E-05 -2.06501696682684E-03 -0.00000000000000E+00 -8.77838281759259E-04 3.45951807121756E-04 4.49394386333723E-04 3.71785137064611E-05 Reduced forces (fred) -6.36075183361542E-03 -6.36075183361542E-03 -2.53028234995568E-02 -1.63187738522971E-03 -1.04059067441911E-03 2.16864624105150E-02 8.50249852675431E-04 1.77273204826449E-02 -2.13005243562897E-02 -1.04059067441911E-03 -1.63187738522971E-03 2.16864624105150E-02 1.77273204826449E-02 8.50249852675431E-04 -2.13005243562897E-02 -1.21452359476839E-02 -1.21452359476839E-02 -9.74431252691459E-03 -1.14888076337696E-02 -1.14888076337696E-02 1.01527466756175E-02 -6.21226587315758E-03 -8.87446316218607E-04 -1.11619180206835E-03 2.11894053287736E-02 2.11894053287736E-02 2.63548968465400E-02 -8.87446316218607E-04 -6.21226587315758E-03 -1.11619180206835E-03 Scale of Primitive Cell (acell) [bohr] 1.18488786661984E+01 1.18488786661984E+01 3.00224966194487E+01 Real space primitive translations (rprimd) [bohr] 1.02611289249278E+01 -5.92443933309920E+00 0.00000000000000E+00 1.02611289249278E+01 5.92443933309920E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00224966194487E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65022135188473E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18486179880002E+01 1.18486179880002E+01 3.00224966194487E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.04750153142575E-05 0.00000000000000E+00 9.50202557701772E-07 0.00000000000000E+00 8.05149501516118E-06 0.00000000000000E+00 9.50202557701772E-07 0.00000000000000E+00 3.48455793959403E-05 Total energy (etotal) [Ha]= -7.66759588926695E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.99850E-02 Relative =-2.60676E-04 --- Iteration: ( 36/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677237171564 -7.668E+01 2.478E-05 5.205E-01 3.469E-02 3.434E-02 ETOT 2 -76.676235185394 1.002E-03 2.202E-07 6.242E-02 2.720E-02 8.263E-03 ETOT 3 -76.676135959317 9.923E-05 7.627E-06 1.313E-02 9.174E-03 2.729E-03 ETOT 4 -76.676117374206 1.859E-05 6.364E-07 2.309E-03 2.343E-03 1.848E-03 ETOT 5 -76.676117075864 2.983E-07 1.183E-07 3.737E-04 5.079E-04 1.731E-03 ETOT 6 -76.676117811400 -7.355E-07 9.018E-08 7.278E-05 2.707E-04 1.615E-03 ETOT 7 -76.676118861135 -1.050E-06 4.161E-08 3.347E-05 3.030E-04 1.649E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.030E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.37756148E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.23248854E-05 sigma(3 1)= -4.31294643E-07 sigma(3 3)= 5.29877356E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87915012 2 1.90363 0.88696723 3 1.20000 2.57770289 4 1.90363 0.88696723 5 1.20000 2.57770289 6 1.90363 0.89508055 7 1.20000 2.58610600 8 1.41465 4.65775509 9 1.50737 2.62430166 10 1.41465 4.65775509 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632064562983566 Compensation charge over fine fft grid = 1.631964036060563 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04204 0.00000 -0.00002 0.00014 0.00000 -0.00105 0.00216 0.04204 38.78007 0.00000 -0.00017 0.00002 0.00000 0.02252 -0.04039 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01169 0.00000 0.00000 -0.00002 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01198 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01181 0.00000 0.00000 -0.01169 0.00000 0.00000 19.59355 0.00000 0.00000 -0.00105 0.02252 0.00000 -0.01198 0.00018 0.00000 19.50496 0.03889 0.00216 -0.04039 0.00000 0.00018 -0.01181 0.00000 0.03889 19.54665 Atom # 10 0.64694 -1.86380 -0.00199 0.00197 0.00077 0.01415 -0.01398 -0.00548 -1.86380 5.43921 0.00540 -0.00533 -0.00210 -0.03861 0.03809 0.01503 -0.00199 0.00540 -0.36416 0.00083 0.00150 1.26488 -0.00447 -0.00806 0.00197 -0.00533 0.00083 -0.36300 0.00032 -0.00447 1.25873 -0.00180 0.00077 -0.00210 0.00150 0.00032 -0.36231 -0.00806 -0.00180 1.25504 0.01415 -0.03861 1.26488 -0.00447 -0.00806 -1.85204 0.02309 0.04151 -0.01398 0.03809 -0.00447 1.25873 -0.00180 0.02309 -1.82068 0.00970 -0.00548 0.01503 -0.00806 -0.00180 1.25504 0.04151 0.00970 -1.80184 Augmentation waves occupancies Rhoij: Atom # 1 1.18377 -0.00147 0.00000 0.03650 -0.04528 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17720 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03650 -0.00000 0.00000 0.63665 0.23877 0.00000 -0.00060 -0.00036 -0.04528 0.00024 0.00000 0.23877 0.88631 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00400 0.03283 -0.00361 -0.00052 0.01075 0.00946 -0.00927 -0.00301 0.03283 0.00232 0.02816 -0.02628 -0.01045 0.00147 -0.00110 -0.00063 -0.00361 0.02816 1.87136 0.02587 0.01613 0.05143 -0.00609 -0.01310 -0.00052 -0.02628 0.02587 1.80809 0.06632 -0.00604 0.03549 0.00049 0.01075 -0.01045 0.01613 0.06632 1.81473 -0.01318 0.00048 0.03139 0.00946 0.00147 0.05143 -0.00604 -0.01318 0.00189 -0.00042 -0.00067 -0.00927 -0.00110 -0.00609 0.03549 0.00048 -0.00042 0.00105 0.00010 -0.00301 -0.00063 -0.01310 0.00049 0.03139 -0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74522832670551E+00 -2.22044604925031E-16 3.56081173886765E-01 9.03815553552275E+00 -3.22222161662585E+00 3.13283142379464E-01 1.24108642975449E+01 -2.95282061075244E+00 -1.37635058646829E-01 9.03815553552275E+00 3.22222161662585E+00 3.13283142379464E-01 1.24108642975449E+01 2.95282061075244E+00 -1.37635058646828E-01 1.41168578457822E+01 -4.44089209850063E-15 -2.45580337300751E-01 1.74994516503165E+01 0.00000000000000E+00 -7.20505437629654E-01 7.87209428637107E+00 2.14155189358139E+00 3.36374217460192E+00 6.88411989644306E+00 -1.33226762955019E-15 2.53703767133294E+00 7.87209428637105E+00 -2.14155189358139E+00 3.36374217460193E+00 Reduced coordinates (xred) 1.82514875135555E-01 1.82514875135555E-01 1.18617103422021E-02 7.12424622354369E-01 1.68481792487754E-01 1.04360302159130E-02 8.54046859392461E-01 3.55581579781109E-01 -4.58487367018130E-03 1.68481792487754E-01 7.12424622354369E-01 1.04360302159130E-02 3.55581579781109E-01 8.54046859392461E-01 -4.58487367018128E-03 6.87951794195620E-01 6.87951794195619E-01 -8.18072686911590E-03 8.52794530609492E-01 8.52794530609492E-01 -2.40013441537976E-02 2.02870406564380E-01 5.64385515050517E-01 1.12052358470558E-01 3.35481357533876E-01 3.35481357533876E-01 8.45133306434675E-02 5.64385515050516E-01 2.02870406564380E-01 1.12052358470558E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.64862E-03 6.36835E-04 (free atoms) -1.86896824146241E-05 -0.00000000000000E+00 2.98318931317838E-07 -1.80556395753884E-04 7.77831312316469E-05 -2.31819890711051E-04 5.13123222079007E-05 1.49170595362712E-04 7.40510847159829E-04 -1.80556395753884E-04 -7.77831312316469E-05 -2.31819890711051E-04 5.13123222079007E-05 -1.49170595362712E-04 7.40510847159829E-04 -1.74461393450303E-04 -0.00000000000000E+00 -2.76162644418019E-04 -1.31268990263933E-04 -0.00000000000000E+00 -3.80299658818528E-04 -1.01658119125724E-04 -1.64862090164910E-03 -9.81450464012026E-04 7.86224451472275E-04 -0.00000000000000E+00 1.60168299943173E-03 -1.01658119125724E-04 1.64862090164910E-03 -9.81450464012026E-04 Reduced forces (fred) 1.91757323737018E-04 1.91757323737018E-04 -8.95534894983625E-06 2.31329362438397E-03 1.39174645765353E-03 6.95908907175087E-03 3.57192688684388E-04 -1.41012803162200E-03 -2.22296754958192E-02 1.39174645765353E-03 2.31329362438397E-03 6.95908907175087E-03 -1.41012803162200E-03 3.57192688684388E-04 -2.22296754958192E-02 1.78998493186188E-03 1.78998493186188E-03 8.29023098449611E-03 1.34682814315648E-03 1.34682814315648E-03 1.14163594485227E-02 -8.72312141188230E-03 1.08091588765355E-02 2.94625330795453E-02 -8.06671260250844E-03 -8.06671260250844E-03 -4.80815283950228E-02 1.08091588765355E-02 -8.72312141188230E-03 2.94625330795453E-02 Scale of Primitive Cell (acell) [bohr] 1.18476480971943E+01 1.18476480971943E+01 3.00193786236615E+01 Real space primitive translations (rprimd) [bohr] 1.02600632521703E+01 -5.92382404859717E+00 0.00000000000000E+00 1.02600632521703E+01 5.92382404859717E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00193786236615E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64908418534928E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18473874460690E+01 1.18473874460690E+01 3.00193786236615E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.37756147946347E-06 0.00000000000000E+00 -4.31294643178319E-07 0.00000000000000E+00 -2.23248854107007E-05 0.00000000000000E+00 -4.31294643178319E-07 0.00000000000000E+00 5.29877356062734E-06 Total energy (etotal) [Ha]= -7.66761188611352E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.59968E-04 Relative =-2.08629E-06 --- Iteration: ( 37/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676298797624 -7.668E+01 3.444E-06 5.766E-02 1.280E-02 1.270E-02 ETOT 2 -76.676156191958 1.426E-04 6.455E-08 3.893E-03 9.715E-03 3.092E-03 ETOT 3 -76.676147494268 8.698E-06 4.894E-07 7.336E-04 2.575E-03 2.496E-03 ETOT 4 -76.676146140605 1.354E-06 7.195E-08 1.070E-04 9.324E-04 1.564E-03 ETOT 5 -76.676146178108 -3.750E-08 1.268E-08 4.918E-05 2.474E-04 1.316E-03 ETOT 6 -76.676146114730 6.338E-08 8.388E-09 1.336E-05 1.049E-04 1.243E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.049E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.81212994E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.39041920E-05 sigma(3 1)= 2.48744295E-08 sigma(3 3)= -5.23983597E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87610568 2 1.90363 0.88658467 3 1.20000 2.57789898 4 1.90363 0.88658467 5 1.20000 2.57789898 6 1.90363 0.89605574 7 1.20000 2.58932843 8 1.41465 4.66366647 9 1.50737 2.63066993 10 1.41465 4.66366647 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632759248164562 Compensation charge over fine fft grid = 1.632671764191421 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04179 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00219 0.04179 38.78367 0.00000 -0.00016 0.00003 0.00000 0.02230 -0.04096 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01204 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01232 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01215 0.00000 0.00000 -0.01204 0.00000 0.00000 19.60660 0.00000 0.00000 -0.00104 0.02230 0.00000 -0.01232 0.00018 0.00000 19.51804 0.03869 0.00219 -0.04096 0.00000 0.00018 -0.01215 0.00000 0.03869 19.55959 Atom # 10 0.64688 -1.86358 -0.00200 0.00196 0.00078 0.01420 -0.01394 -0.00555 -1.86358 5.43847 0.00542 -0.00531 -0.00213 -0.03874 0.03798 0.01521 -0.00200 0.00542 -0.36408 0.00082 0.00150 1.26442 -0.00443 -0.00810 0.00196 -0.00531 0.00082 -0.36291 0.00031 -0.00443 1.25822 -0.00179 0.00078 -0.00213 0.00150 0.00031 -0.36222 -0.00810 -0.00179 1.25452 0.01420 -0.03874 1.26442 -0.00443 -0.00810 -1.84950 0.02289 0.04175 -0.01394 0.03798 -0.00443 1.25822 -0.00179 0.02289 -1.81797 0.00968 -0.00555 0.01521 -0.00810 -0.00179 1.25452 0.04175 0.00968 -1.79907 Augmentation waves occupancies Rhoij: Atom # 1 1.18291 -0.00146 0.00000 0.03577 -0.04604 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17513 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03577 -0.00000 0.00000 0.63580 0.23693 0.00000 -0.00059 -0.00036 -0.04604 0.00024 0.00000 0.23693 0.88405 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00420 0.03296 -0.00309 -0.00103 0.01061 0.00953 -0.00927 -0.00306 0.03296 0.00233 0.02823 -0.02619 -0.01059 0.00148 -0.00110 -0.00064 -0.00309 0.02823 1.87339 0.02530 0.01566 0.05156 -0.00604 -0.01317 -0.00103 -0.02619 0.02530 1.80843 0.06652 -0.00599 0.03552 0.00049 0.01061 -0.01059 0.01566 0.06652 1.81631 -0.01326 0.00048 0.03147 0.00953 0.00148 0.05156 -0.00599 -0.01326 0.00189 -0.00042 -0.00067 -0.00927 -0.00110 -0.00604 0.03552 0.00048 -0.00042 0.00105 0.00010 -0.00306 -0.00064 -0.01317 0.00049 0.03147 -0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74703713017097E+00 0.00000000000000E+00 3.54504172414380E-01 9.03651922770457E+00 -3.22310720135456E+00 3.12474750770662E-01 1.24100738875625E+01 -2.95305975047817E+00 -1.37756287982178E-01 9.03651922770457E+00 3.22310720135456E+00 3.12474750770662E-01 1.24100738875625E+01 2.95305975047817E+00 -1.37756287982177E-01 1.41120857927669E+01 -3.55271367880050E-15 -2.50460479583388E-01 1.74948965240489E+01 -8.88178419700125E-16 -7.18446675239152E-01 7.87853145431006E+00 2.13980737049044E+00 3.36352494613413E+00 6.88754035484690E+00 -1.11022302462516E-15 2.54407993878154E+00 7.87853145431004E+00 -2.13980737049044E+00 3.36352494613414E+00 Reduced coordinates (xred) 1.82595922743773E-01 1.82595922743773E-01 1.18087183831928E-02 7.12391927414043E-01 1.68320758077430E-01 1.04086964860768E-02 8.53995317951111E-01 3.55509052620465E-01 -4.58873360845543E-03 1.68320758077430E-01 7.12391927414043E-01 1.04086964860767E-02 3.55509052620465E-01 8.53995317951112E-01 -4.58873360845541E-03 6.87692498806915E-01 6.87692498806915E-01 -8.34296885527903E-03 8.52539396632501E-01 8.52539396632501E-01 -2.39318324618291E-02 2.03323446988175E-01 5.64530017383526E-01 1.12040765538055E-01 3.35634994487195E-01 3.35634994487195E-01 8.47446260978987E-02 5.64530017383525E-01 2.03323446988175E-01 1.12040765538055E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24301E-03 5.59083E-04 (free atoms) 1.92481499027717E-04 -0.00000000000000E+00 -1.81551069568007E-04 -1.74974182455676E-04 -8.01699859174607E-05 -1.24301000083603E-03 -1.68473898383323E-04 -2.57903315742708E-04 1.20984864611306E-03 -1.74974182455676E-04 8.01699859174607E-05 -1.24301000083603E-03 -1.68473898383323E-04 2.57903315742708E-04 1.20984864611306E-03 1.83397065949922E-04 -0.00000000000000E+00 -6.52137245458336E-04 2.12542533434449E-04 -0.00000000000000E+00 8.94080011858090E-05 2.66295224929410E-04 -9.71580523608067E-04 1.57365469573315E-04 -4.34115386592908E-04 -0.00000000000000E+00 4.95872084139848E-04 2.66295224929410E-04 9.71580523608067E-04 1.57365469573315E-04 Reduced forces (fred) -1.97494914697491E-03 -1.97494914697491E-03 5.45026221979817E-03 1.32038462954113E-03 2.27024734422283E-03 3.73158388023166E-02 2.00786796949282E-04 3.25645333865221E-03 -3.63203168302677E-02 2.27024734422283E-03 1.32038462954113E-03 3.73158388023166E-02 3.25645333865221E-03 2.00786796949282E-04 -3.63203168302677E-02 -1.88173866467729E-03 -1.88173866467729E-03 1.95775161198563E-02 -2.18078463240670E-03 -2.18078463240670E-03 -2.68407700472483E-03 -8.48800796219833E-03 3.02338377780233E-03 -4.72419730468708E-03 4.45422451908943E-03 4.45422451908943E-03 -1.48863506696534E-02 3.02338377780233E-03 -8.48800796219833E-03 -4.72419730468708E-03 Scale of Primitive Cell (acell) [bohr] 1.18481087879900E+01 1.18481087879900E+01 3.00205459145288E+01 Real space primitive translations (rprimd) [bohr] 1.02604622103993E+01 -5.92405439399500E+00 0.00000000000000E+00 1.02604622103993E+01 5.92405439399500E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00205459145288E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64950988119692E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18478481267294E+01 1.18478481267294E+01 3.00205459145288E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.81212994269343E-06 0.00000000000000E+00 2.48744295212826E-08 0.00000000000000E+00 -3.39041919883442E-05 0.00000000000000E+00 2.48744295212826E-08 0.00000000000000E+00 -5.23983597309926E-06 Total energy (etotal) [Ha]= -7.66761461147299E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.72536E-05 Relative =-3.55438E-07 --- Iteration: ( 38/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.698132413916 -7.670E+01 4.934E-04 8.396E+00 1.537E-01 1.540E-01 ETOT 2 -76.676822626198 2.131E-02 7.106E-06 4.879E-01 1.193E-01 3.471E-02 ETOT 3 -76.675462383796 1.360E-03 6.293E-05 8.382E-02 3.040E-02 2.013E-02 ETOT 4 -76.675302397424 1.600E-04 1.000E-05 1.196E-02 1.022E-02 1.031E-02 ETOT 5 -76.675293926694 8.471E-06 1.732E-06 6.108E-03 2.836E-03 1.005E-02 ETOT 6 -76.675278949591 1.498E-05 1.699E-06 1.550E-03 1.365E-03 1.041E-02 ETOT 7 -76.675282834498 -3.885E-06 5.227E-07 5.387E-04 1.226E-03 1.007E-02 ETOT 8 -76.675294115348 -1.128E-05 4.708E-07 2.842E-04 6.072E-04 9.863E-03 ETOT 9 -76.675314567651 -2.045E-05 2.366E-07 1.323E-04 7.553E-04 9.731E-03 ETOT 10 -76.675322811785 -8.244E-06 2.814E-07 8.923E-05 2.648E-04 9.674E-03 ETOT 11 -76.675338682771 -1.587E-05 1.010E-07 4.473E-05 2.571E-04 9.609E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.571E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.16231026E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.33743657E-05 sigma(3 1)= 5.28029379E-06 sigma(3 3)= -1.80073293E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.85977376 2 1.90363 0.88380825 3 1.20000 2.58161080 4 1.90363 0.88380825 5 1.20000 2.58161080 6 1.90363 0.91187035 7 1.20000 2.60043910 8 1.41465 4.67398649 9 1.50737 2.64459501 10 1.41465 4.67398649 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.638902896119437 Compensation charge over fine fft grid = 1.638872196368706 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04181 0.00000 -0.00003 0.00014 0.00000 -0.00090 0.00239 0.04181 38.79663 0.00000 -0.00009 0.00008 0.00000 0.01842 -0.04509 0.00000 0.00000 0.07292 0.00000 0.00000 -0.01193 0.00000 0.00000 -0.00003 -0.00009 0.00000 0.07298 -0.00003 0.00000 -0.01215 0.00018 0.00014 0.00008 0.00000 -0.00003 0.07294 0.00000 0.00018 -0.01199 0.00000 0.00000 -0.01193 0.00000 0.00000 19.61413 0.00000 0.00000 -0.00090 0.01842 0.00000 -0.01215 0.00018 0.00000 19.52601 0.03628 0.00239 -0.04509 0.00000 0.00018 -0.01199 0.00000 0.03628 19.56678 Atom # 10 0.64686 -1.86353 -0.00207 0.00191 0.00091 0.01468 -0.01355 -0.00646 -1.86353 5.43835 0.00560 -0.00516 -0.00248 -0.03999 0.03685 0.01769 -0.00207 0.00560 -0.36439 0.00074 0.00161 1.26595 -0.00398 -0.00867 0.00191 -0.00516 0.00074 -0.36317 0.00031 -0.00398 1.25952 -0.00176 0.00091 -0.00248 0.00161 0.00031 -0.36245 -0.00867 -0.00176 1.25566 0.01468 -0.03999 1.26595 -0.00398 -0.00867 -1.85690 0.02054 0.04458 -0.01355 0.03685 -0.00398 1.25952 -0.00176 0.02054 -1.82435 0.00958 -0.00646 0.01769 -0.00867 -0.00176 1.25566 0.04458 0.00958 -1.80453 Augmentation waves occupancies Rhoij: Atom # 1 1.17507 -0.00140 0.00000 0.02665 -0.05160 0.00000 -0.00005 0.00025 -0.00140 0.00000 0.00000 -0.00000 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00000 1.15170 0.00000 0.00000 -0.00162 0.00000 0.00000 0.02665 -0.00000 0.00000 0.62527 0.21626 0.00000 -0.00057 -0.00034 -0.05160 0.00028 0.00000 0.21626 0.86317 0.00000 -0.00034 -0.00111 0.00000 0.00000 -0.00162 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00057 -0.00034 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00034 -0.00111 0.00000 0.00000 0.00000 Atom # 10 2.00680 0.03407 0.00264 -0.00535 0.00928 0.01022 -0.00926 -0.00379 0.03407 0.00240 0.02902 -0.02533 -0.01233 0.00154 -0.00107 -0.00072 0.00264 0.02902 1.89449 0.01986 0.01095 0.05275 -0.00540 -0.01407 -0.00535 -0.02533 0.01986 1.80764 0.06916 -0.00535 0.03578 0.00049 0.00928 -0.01233 0.01095 0.06916 1.83134 -0.01417 0.00048 0.03226 0.01022 0.00154 0.05275 -0.00535 -0.01417 0.00196 -0.00038 -0.00073 -0.00926 -0.00107 -0.00540 0.03578 0.00048 -0.00038 0.00106 0.00010 -0.00379 -0.00072 -0.01407 0.00049 0.03226 -0.00073 0.00010 0.00095 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.77034397079357E+00 0.00000000000000E+00 3.34757803425434E-01 9.01637474131636E+00 -3.23281420216121E+00 2.97809154160742E-01 1.24010934759047E+01 -2.95575224734920E+00 -1.33240073520022E-01 9.01637474131636E+00 3.23281420216121E+00 2.97809154160742E-01 1.24010934759047E+01 2.95575224734920E+00 -1.33240073520022E-01 1.40523271172679E+01 0.00000000000000E+00 -3.14497226600787E-01 1.74364460537960E+01 0.00000000000000E+00 -6.87114143371847E-01 7.95479980209995E+00 2.11893248682807E+00 3.36270192942493E+00 6.92684466153546E+00 0.00000000000000E+00 2.62192890703302E+00 7.95479980209995E+00 -2.11893248682807E+00 3.36270192942493E+00 Reduced coordinates (xred) 1.83661254090817E-01 1.83661254090817E-01 1.11466821515704E-02 7.11956545056846E-01 1.66455984500444E-01 9.91637521004717E-03 8.53457672237427E-01 3.54708159593944E-01 -4.43659485808035E-03 1.66455984500444E-01 7.11956545056846E-01 9.91637521004717E-03 3.54708159593944E-01 8.53457672237427E-01 -4.43659485808035E-03 6.84517922302089E-01 6.84517922302089E-01 -1.04720504991910E-02 8.49365356034884E-01 8.49365356034884E-01 -2.28793559990023E-02 2.08721896964724E-01 5.66267610100095E-01 1.11970413218826E-01 3.37420932223889E-01 3.37420932223889E-01 8.73043372003766E-02 5.66267610100095E-01 2.08721896964724E-01 1.11970413218826E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.60940E-03 4.01735E-03 (free atoms) 1.91405313016470E-03 -0.00000000000000E+00 2.03952782901370E-03 1.17694331150891E-03 -4.70460246663084E-04 -3.84133147979867E-03 -3.03562933691485E-03 -5.61146236730018E-03 3.39838490733806E-04 1.17694331150891E-03 4.70460246663084E-04 -3.84133147979867E-03 -3.03562933691485E-03 5.61146236730018E-03 3.39838490733806E-04 3.68107952048460E-03 -0.00000000000000E+00 2.10462495458703E-03 5.19847733828621E-03 -0.00000000000000E+00 -7.16778370703424E-04 1.26658248902959E-03 6.24844572888091E-03 5.99765621868705E-03 -9.60940291618282E-03 -0.00000000000000E+00 -8.41970087214166E-03 1.26658248902959E-03 -6.24844572888091E-03 5.99765621868705E-03 Reduced forces (fred) -1.96466007890988E-02 -1.96466007890988E-02 -6.12512177867638E-02 -1.48687139711980E-02 -9.29251230638802E-03 1.15363089296057E-01 -2.09645181408112E-03 6.44142598060786E-02 -1.02060492198960E-02 -9.29251230638802E-03 -1.48687139711980E-02 1.15363089296057E-01 6.44142598060786E-02 -2.09645181408112E-03 -1.02060492198960E-02 -3.77840607829235E-02 -3.77840607829235E-02 -6.32062184290998E-02 -5.33592340603930E-02 -5.33592340603930E-02 2.15263295083492E-02 2.40296216983641E-02 -5.00310321464495E-02 -1.80121958639119E-01 9.86347243660893E-02 9.86347243660893E-02 2.52860943833431E-01 -5.00310321464495E-02 2.40296216983641E-02 -1.80121958639119E-01 Scale of Primitive Cell (acell) [bohr] 1.18526521727633E+01 1.18526521727633E+01 3.00320578691904E+01 Real space primitive translations (rprimd) [bohr] 1.02643967816130E+01 -5.92632608638163E+00 0.00000000000000E+00 1.02643967816130E+01 5.92632608638163E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00320578691904E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65370991524928E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18523914115470E+01 1.18523914115470E+01 3.00320578691904E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.16231026332468E-06 0.00000000000000E+00 5.28029379147875E-06 0.00000000000000E+00 -5.33743657137151E-05 0.00000000000000E+00 5.28029379147875E-06 0.00000000000000E+00 -1.80073292603996E-05 Total energy (etotal) [Ha]= -7.66753386827709E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.07432E-04 Relative = 1.05305E-05 --- Iteration: ( 39/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.693295436980 -7.669E+01 1.228E-02 6.906E+00 1.392E-01 1.379E-01 ETOT 2 -76.677641993279 1.565E-02 4.288E-06 5.369E-01 1.078E-01 3.394E-02 ETOT 3 -76.676406721567 1.235E-03 8.292E-05 1.659E-01 3.144E-02 1.113E-02 ETOT 4 -76.676109237568 2.975E-04 7.739E-06 1.975E-02 7.268E-03 6.089E-03 ETOT 5 -76.676087506798 2.173E-05 1.760E-06 4.434E-03 1.468E-03 5.032E-03 ETOT 6 -76.676059452328 2.805E-05 1.742E-06 1.387E-03 1.741E-03 3.292E-03 ETOT 7 -76.676057800385 1.652E-06 7.309E-07 6.108E-04 1.332E-03 2.056E-03 ETOT 8 -76.676076140928 -1.834E-05 2.995E-07 1.837E-04 9.921E-04 1.522E-03 ETOT 9 -76.676092424818 -1.628E-05 3.189E-07 1.040E-04 5.592E-04 1.642E-03 ETOT 10 -76.676106893221 -1.447E-05 1.182E-07 6.511E-05 2.444E-04 1.645E-03 ETOT 11 -76.676127240959 -2.035E-05 1.159E-07 3.279E-05 1.903E-04 1.661E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 1.903E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.31035815E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.87693982E-05 sigma(3 1)= 7.60101547E-07 sigma(3 3)= 9.77654417E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87514404 2 1.90363 0.88639678 3 1.20000 2.57983786 4 1.90363 0.88639678 5 1.20000 2.57983786 6 1.90363 0.89839330 7 1.20000 2.59096354 8 1.41465 4.66550415 9 1.50737 2.63353795 10 1.41465 4.66550415 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633670131298123 Compensation charge over fine fft grid = 1.633648565623311 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04221 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00220 0.04221 38.78147 0.00000 -0.00015 0.00004 0.00000 0.02177 -0.04133 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01142 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07301 -0.00003 0.00000 -0.01169 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01152 0.00000 0.00000 -0.01142 0.00000 0.00000 19.58695 0.00000 0.00000 -0.00102 0.02177 0.00000 -0.01169 0.00018 0.00000 19.49846 0.03835 0.00220 -0.04133 0.00000 0.00018 -0.01152 0.00000 0.03835 19.53992 Atom # 10 0.64700 -1.86398 -0.00201 0.00196 0.00080 0.01427 -0.01390 -0.00569 -1.86398 5.43981 0.00545 -0.00530 -0.00218 -0.03893 0.03787 0.01559 -0.00201 0.00545 -0.36435 0.00081 0.00152 1.26586 -0.00437 -0.00818 0.00196 -0.00530 0.00081 -0.36317 0.00031 -0.00437 1.25963 -0.00179 0.00080 -0.00218 0.00152 0.00031 -0.36248 -0.00818 -0.00179 1.25591 0.01427 -0.03893 1.26586 -0.00437 -0.00818 -1.85701 0.02257 0.04215 -0.01390 0.03787 -0.00437 1.25963 -0.00179 0.02257 -1.82533 0.00970 -0.00569 0.01559 -0.00818 -0.00179 1.25591 0.04215 0.00970 -1.80630 Augmentation waves occupancies Rhoij: Atom # 1 1.18204 -0.00146 0.00000 0.03454 -0.04668 0.00000 -0.00006 0.00023 -0.00146 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17239 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03454 -0.00000 0.00000 0.63462 0.23418 0.00000 -0.00059 -0.00036 -0.04668 0.00025 0.00000 0.23418 0.88159 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00464 0.03310 -0.00222 -0.00161 0.01045 0.00964 -0.00928 -0.00317 0.03310 0.00234 0.02837 -0.02611 -0.01085 0.00149 -0.00110 -0.00065 -0.00222 0.02837 1.87658 0.02442 0.01492 0.05174 -0.00595 -0.01331 -0.00161 -0.02611 0.02442 1.80814 0.06710 -0.00590 0.03554 0.00049 0.01045 -0.01085 0.01492 0.06710 1.81846 -0.01340 0.00048 0.03157 0.00964 0.00149 0.05174 -0.00590 -0.01340 0.00190 -0.00041 -0.00068 -0.00928 -0.00110 -0.00595 0.03554 0.00048 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01331 0.00049 0.03157 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74988665697085E+00 2.22044604925031E-16 3.52354740241548E-01 9.03364780605133E+00 -3.22411401569974E+00 3.09309681529451E-01 1.24088003010597E+01 -2.95325201623473E+00 -1.35120174785743E-01 9.03364780605133E+00 3.22411401569974E+00 3.09309681529450E-01 1.24088003010597E+01 2.95325201623473E+00 -1.35120174785742E-01 1.41044757735941E+01 -1.77635683940025E-15 -2.58858835068435E-01 1.74872862284913E+01 0.00000000000000E+00 -7.14932590116922E-01 7.88878954031794E+00 2.13657645453710E+00 3.36254584277901E+00 6.89243071594012E+00 -4.44089209850063E-16 2.55455339025950E+00 7.88878954031792E+00 -2.13657645453710E+00 3.36254584277902E+00 Reduced coordinates (xred) 1.82726187278541E-01 1.82726187278542E-01 1.17365676171239E-02 7.12303472497188E-01 1.68087948266627E-01 1.03027817630972E-02 8.53909316659387E-01 3.55414044353911E-01 -4.50071160309447E-03 1.68087948266627E-01 7.12303472497188E-01 1.03027817630972E-02 3.55414044353911E-01 8.53909316659387E-01 -4.50071160309445E-03 6.87289328300207E-01 6.87289328300206E-01 -8.62231687017440E-03 8.52128458987073E-01 8.52128458987073E-01 -2.38136563164743E-02 2.04086426073547E-01 5.64730643245323E-01 1.12002882726654E-01 3.35857507443334E-01 3.35857507443334E-01 8.50894997915468E-02 5.64730643245322E-01 2.04086426073547E-01 1.12002882726654E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66118E-03 5.51502E-04 (free atoms) 5.35887942935534E-04 -0.00000000000000E+00 7.09812068666577E-04 6.53992373358901E-05 -1.23697673900011E-05 -6.30106508922224E-04 -4.58609474481906E-04 -9.60100651092091E-04 4.03487142367535E-04 6.53992373358901E-05 1.23697673900011E-05 -6.30106508922224E-04 -4.58609474481906E-04 9.60100651092091E-04 4.03487142367535E-04 5.15623959300923E-04 -0.00000000000000E+00 3.89678491822230E-04 8.79302277759304E-04 -0.00000000000000E+00 -5.37892932936770E-04 2.58391862362308E-04 3.00373265218673E-05 2.69900251767055E-04 -1.66117743042835E-03 -0.00000000000000E+00 -6.48159397976768E-04 2.58391862362308E-04 -3.00373265218673E-05 2.69900251767055E-04 Reduced forces (fred) -5.49871662287321E-03 -5.49871662287321E-03 -2.13099481240510E-02 -7.44340588631195E-04 -5.97775345129790E-04 1.89170311558436E-02 -9.82189496388238E-04 1.03937225378926E-02 -1.21134740477520E-02 -5.97775345129790E-04 -7.44340588631195E-04 1.89170311558436E-02 1.03937225378926E-02 -9.82189496388238E-04 -1.21134740477520E-02 -5.29078900456016E-03 -5.29078900456016E-03 -1.16989113208370E-02 -9.02247216975919E-03 -9.02247216975919E-03 1.61485990491950E-02 -2.47339352059825E-03 -2.82929577300174E-03 -8.10293402678947E-03 1.70452499830491E-02 1.70452499830491E-02 1.94590142330887E-02 -2.82929577300174E-03 -2.47339352059825E-03 -8.10293402678947E-03 Scale of Primitive Cell (acell) [bohr] 1.18486660969775E+01 1.18486660969775E+01 3.00219580150038E+01 Real space primitive translations (rprimd) [bohr] 1.02609448399825E+01 -5.92433304848874E+00 0.00000000000000E+00 1.02609448399825E+01 5.92433304848874E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00219580150038E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65002490018392E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18484054234559E+01 1.18484054234559E+01 3.00219580150038E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.31035815411874E-05 0.00000000000000E+00 7.60101547304995E-07 0.00000000000000E+00 -1.87693982205454E-05 0.00000000000000E+00 7.60101547304995E-07 0.00000000000000E+00 9.77654416658870E-06 Total energy (etotal) [Ha]= -7.66761272409591E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.88558E-04 Relative =-1.02843E-05 --- Iteration: ( 40/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676461169111 -7.668E+01 1.036E-05 1.262E-01 1.889E-02 1.943E-02 ETOT 2 -76.676188538267 2.726E-04 6.095E-08 1.216E-02 1.471E-02 4.720E-03 ETOT 3 -76.676165252843 2.329E-05 1.578E-06 3.113E-03 4.637E-03 1.714E-03 ETOT 4 -76.676160126507 5.126E-06 1.730E-07 4.510E-04 1.187E-03 6.887E-04 ETOT 5 -76.676159929312 1.972E-07 3.917E-08 8.565E-05 1.902E-04 6.066E-04 ETOT 6 -76.676159756447 1.729E-07 3.920E-08 2.190E-05 1.849E-04 5.253E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.849E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.22116252E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.80551335E-05 sigma(3 1)= 9.23720049E-08 sigma(3 3)= 5.45756790E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87670768 2 1.90363 0.88654840 3 1.20000 2.58087722 4 1.90363 0.88654840 5 1.20000 2.58087722 6 1.90363 0.89601582 7 1.20000 2.58817887 8 1.41465 4.66237727 9 1.50737 2.63172120 10 1.41465 4.66237727 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633062149681560 Compensation charge over fine fft grid = 1.632938246472978 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04193 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00218 0.04193 38.78221 0.00000 -0.00016 0.00003 0.00000 0.02214 -0.04075 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01183 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01212 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01195 0.00000 0.00000 -0.01183 0.00000 0.00000 19.59944 0.00000 0.00000 -0.00104 0.02214 0.00000 -0.01212 0.00018 0.00000 19.51089 0.03862 0.00218 -0.04075 0.00000 0.00018 -0.01195 0.00000 0.03862 19.55247 Atom # 10 0.64692 -1.86372 -0.00200 0.00196 0.00079 0.01421 -0.01393 -0.00561 -1.86372 5.43895 0.00543 -0.00531 -0.00215 -0.03878 0.03795 0.01537 -0.00200 0.00543 -0.36417 0.00082 0.00151 1.26491 -0.00441 -0.00813 0.00196 -0.00531 0.00082 -0.36300 0.00031 -0.00441 1.25871 -0.00179 0.00079 -0.00215 0.00151 0.00031 -0.36231 -0.00813 -0.00179 1.25501 0.01421 -0.03878 1.26491 -0.00441 -0.00813 -1.85205 0.02278 0.04189 -0.01393 0.03795 -0.00441 1.25871 -0.00179 0.02278 -1.82053 0.00970 -0.00561 0.01537 -0.00813 -0.00179 1.25501 0.04189 0.00970 -1.80159 Augmentation waves occupancies Rhoij: Atom # 1 1.18293 -0.00146 0.00000 0.03558 -0.04583 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17531 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03558 -0.00000 0.00000 0.63586 0.23657 0.00000 -0.00059 -0.00036 -0.04583 0.00025 0.00000 0.23657 0.88437 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00435 0.03300 -0.00277 -0.00118 0.01056 0.00956 -0.00928 -0.00311 0.03300 0.00233 0.02827 -0.02617 -0.01069 0.00148 -0.00110 -0.00064 -0.00277 0.02827 1.87443 0.02497 0.01541 0.05161 -0.00601 -0.01323 -0.00118 -0.02617 0.02497 1.80811 0.06674 -0.00596 0.03552 0.00049 0.01056 -0.01069 0.01541 0.06674 1.81695 -0.01332 0.00048 0.03151 0.00956 0.00148 0.05161 -0.00596 -0.01332 0.00190 -0.00042 -0.00068 -0.00928 -0.00110 -0.00601 0.03552 0.00048 -0.00042 0.00105 0.00010 -0.00311 -0.00064 -0.01323 0.00049 0.03151 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74659202638825E+00 4.44089209850063E-16 3.55417838782273E-01 9.03590534026538E+00 -3.22279761862312E+00 3.10284699895480E-01 1.24098263442079E+01 -2.95272258977424E+00 -1.34468708240869E-01 9.03590534026538E+00 3.22279761862312E+00 3.10284699895479E-01 1.24098263442079E+01 2.95272258977424E+00 -1.34468708240868E-01 1.41123691235758E+01 -2.66453525910038E-15 -2.50156178549905E-01 1.74947578730677E+01 0.00000000000000E+00 -7.20254057369667E-01 7.88016587870438E+00 2.13840399252052E+00 3.36181834143819E+00 6.88675853036487E+00 -2.22044604925031E-16 2.54592890107055E+00 7.88016587870437E+00 -2.13840399252051E+00 3.36181834143820E+00 Reduced coordinates (xred) 1.82573393323714E-01 1.82573393323714E-01 1.18390986679706E-02 7.12332608761542E-01 1.68316198530380E-01 1.03356972452770E-02 8.53950872959692E-01 3.55523812440851E-01 -4.47920202900519E-03 1.68316198530380E-01 7.12332608761542E-01 1.03356972452770E-02 3.55523812440851E-01 8.53950872959692E-01 -4.47920202900518E-03 6.87703144772839E-01 6.87703144772839E-01 -8.33279412874116E-03 8.52528721506369E-01 8.52528721506369E-01 -2.39919270243195E-02 2.03520605674710E-01 5.64488622069115E-01 1.11983402927791E-01 3.35595353065926E-01 3.35595353065926E-01 8.48058261922997E-02 5.64488622069113E-01 2.03520605674710E-01 1.11983402927792E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.25304E-04 2.85900E-04 (free atoms) 2.71780017228413E-04 -0.00000000000000E+00 3.05404446327589E-04 -3.32409817755361E-05 3.96765943705089E-05 -4.93412444859305E-04 -8.02952427597498E-05 -2.98028744876743E-04 4.87480154549322E-04 -3.32409817755361E-05 -3.96765943705089E-05 -4.93412444859305E-04 -8.02952427597498E-05 2.98028744876743E-04 4.87480154549322E-04 1.80319956195938E-05 -0.00000000000000E+00 5.31983520956987E-05 2.92572045232235E-04 -0.00000000000000E+00 -4.51679126485420E-04 3.33853490987788E-05 -5.25304311902692E-04 -9.29728274690561E-05 -4.22082307207227E-04 -0.00000000000000E+00 2.90886563620212E-04 3.33853490987788E-05 5.25304311902692E-04 -9.29728274690561E-05 Reduced forces (fred) -2.78860141377285E-03 -2.78860141377285E-03 -9.16845034511859E-03 5.76116788612888E-04 1.06022021442106E-04 1.48125790398732E-02 -9.41676519911459E-04 2.58941670156647E-03 -1.46344876276690E-02 1.06022021442106E-04 5.76116788612888E-04 1.48125790398732E-02 2.58941670156647E-03 -9.41676519911459E-04 -1.46344876276690E-02 -1.85017460042637E-04 -1.85017460042637E-04 -1.59705091231178E-03 -3.00193821195965E-03 -3.00193821195965E-03 1.35597162808367E-02 -3.45449630808265E-03 2.76939493348150E-03 2.79110786481800E-03 4.33077946866629E-03 4.33077946866629E-03 -8.73261357745062E-03 2.76939493348150E-03 -3.45449630808265E-03 2.79110786481800E-03 Scale of Primitive Cell (acell) [bohr] 1.18481632465965E+01 1.18481632465965E+01 3.00206839008629E+01 Real space primitive translations (rprimd) [bohr] 1.02605093715526E+01 -5.92408162329826E+00 0.00000000000000E+00 1.02605093715526E+01 5.92408162329826E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00206839008629E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64956020521227E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18479025841378E+01 1.18479025841378E+01 3.00206839008629E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.22116252235196E-06 0.00000000000000E+00 9.23720048615518E-08 0.00000000000000E+00 -2.80551334541356E-05 0.00000000000000E+00 9.23720048615518E-08 0.00000000000000E+00 5.45756789912749E-07 Total energy (etotal) [Ha]= -7.66761597564472E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.25155E-05 Relative =-4.24063E-07 --- Iteration: ( 41/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676178939735 -7.668E+01 1.229E-07 3.513E-03 5.456E-03 5.943E-03 ETOT 2 -76.676167583774 1.136E-05 2.322E-08 6.101E-04 3.918E-03 2.025E-03 ETOT 3 -76.676166393548 1.190E-06 4.562E-08 5.632E-05 8.414E-04 1.572E-03 ETOT 4 -76.676166070127 3.234E-07 1.138E-08 1.840E-05 4.243E-04 1.272E-03 ETOT 5 -76.676166037170 3.296E-08 1.890E-09 4.108E-06 1.032E-04 1.168E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.032E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08061748E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.06249455E-05 sigma(3 1)= 5.85461699E-08 sigma(3 3)= -1.73842204E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87632539 2 1.90363 0.88684792 3 1.20000 2.58145100 4 1.90363 0.88684792 5 1.20000 2.58145100 6 1.90363 0.89608983 7 1.20000 2.58813546 8 1.41465 4.66317393 9 1.50737 2.63383732 10 1.41465 4.66317393 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633265115533633 Compensation charge over fine fft grid = 1.633233508670657 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04183 0.00000 -0.00003 0.00014 0.00000 -0.00105 0.00218 0.04183 38.78316 0.00000 -0.00016 0.00003 0.00000 0.02233 -0.04076 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01198 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01226 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01209 0.00000 0.00000 -0.01198 0.00000 0.00000 19.60442 0.00000 0.00000 -0.00105 0.02233 0.00000 -0.01226 0.00018 0.00000 19.51586 0.03859 0.00218 -0.04076 0.00000 0.00018 -0.01209 0.00000 0.03859 19.55744 Atom # 10 0.64690 -1.86366 -0.00200 0.00196 0.00079 0.01423 -0.01392 -0.00561 -1.86366 5.43877 0.00543 -0.00530 -0.00215 -0.03883 0.03790 0.01539 -0.00200 0.00543 -0.36415 0.00082 0.00151 1.26480 -0.00440 -0.00814 0.00196 -0.00530 0.00082 -0.36298 0.00031 -0.00440 1.25860 -0.00179 0.00079 -0.00215 0.00151 0.00031 -0.36229 -0.00814 -0.00179 1.25489 0.01423 -0.03883 1.26480 -0.00440 -0.00814 -1.85149 0.02275 0.04194 -0.01392 0.03790 -0.00440 1.25860 -0.00179 0.02275 -1.81991 0.00969 -0.00561 0.01539 -0.00814 -0.00179 1.25489 0.04194 0.00969 -1.80097 Augmentation waves occupancies Rhoij: Atom # 1 1.18289 -0.00146 0.00000 0.03568 -0.04578 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17536 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03568 -0.00000 0.00000 0.63584 0.23641 0.00000 -0.00059 -0.00036 -0.04578 0.00025 0.00000 0.23641 0.88442 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03304 -0.00260 -0.00131 0.01052 0.00958 -0.00928 -0.00312 0.03304 0.00233 0.02829 -0.02614 -0.01071 0.00148 -0.00110 -0.00064 -0.00260 0.02829 1.87502 0.02478 0.01525 0.05164 -0.00601 -0.01324 -0.00131 -0.02614 0.02478 1.80832 0.06679 -0.00595 0.03553 0.00049 0.01052 -0.01071 0.01525 0.06679 1.81747 -0.01334 0.00048 0.03153 0.00958 0.00148 0.05164 -0.00595 -0.01334 0.00190 -0.00042 -0.00068 -0.00928 -0.00110 -0.00601 0.03553 0.00048 -0.00042 0.00105 0.00010 -0.00312 -0.00064 -0.01324 0.00049 0.03153 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74651448744637E+00 6.66133814775094E-16 3.55949582449693E-01 9.03577173048512E+00 -3.22270919138149E+00 3.09534697851129E-01 1.24099521344744E+01 -2.95243743629515E+00 -1.32881962125963E-01 9.03577173048512E+00 3.22270919138149E+00 3.09534697851128E-01 1.24099521344744E+01 2.95243743629515E+00 -1.32881962125962E-01 1.41125182283598E+01 -3.55271367880050E-15 -2.50159203163331E-01 1.74948205480860E+01 0.00000000000000E+00 -7.21329009120109E-01 7.88040489216170E+00 2.13789196788798E+00 3.36090285893822E+00 6.88645394861878E+00 -6.66133814775094E-16 2.54665868036483E+00 7.88040489216169E+00 -2.13789196788797E+00 3.36090285893823E+00 Reduced coordinates (xred) 1.82569086338302E-01 1.82569086338302E-01 1.18567769235884E-02 7.12316572614198E-01 1.68316663810590E-01 1.03106845561474E-02 8.53930463647229E-01 3.55552980383089E-01 -4.42633412084123E-03 1.68316663810590E-01 7.12316572614198E-01 1.03106845561474E-02 3.55552980383089E-01 8.53930463647229E-01 -4.42633412084121E-03 6.87708420057502E-01 6.87708420057502E-01 -8.33287075904759E-03 8.52529307925795E-01 8.52529307925795E-01 -2.40276645102090E-02 2.03574879177562E-01 5.64455419895687E-01 1.11952583807042E-01 3.35579539255184E-01 3.35579539255184E-01 8.48298898563067E-02 5.64455419895686E-01 2.03574879177562E-01 1.11952583807043E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.16849E-03 4.71657E-04 (free atoms) 2.20001711543479E-04 -0.00000000000000E+00 -1.35514466020479E-04 -7.99350614964651E-05 -5.17389356378122E-05 -1.16848537649842E-03 -9.05982040737397E-05 -3.00561540085728E-04 1.01444772835753E-03 -7.99350614964651E-05 5.17389356378122E-05 -1.16848537649842E-03 -9.05982040737397E-05 3.00561540085728E-04 1.01444772835753E-03 2.44387409208331E-05 -0.00000000000000E+00 -5.35520705630962E-04 2.58537115579773E-04 -0.00000000000000E+00 8.37891487433511E-05 2.83400089304107E-04 -2.92769979102054E-04 4.34685169719223E-04 -7.28711215511889E-04 -0.00000000000000E+00 2.59509797514174E-05 2.83400089304107E-04 2.92769979102054E-04 4.34685169719223E-04 Reduced forces (fred) -2.25733615721042E-03 -2.25733615721042E-03 4.06824872448424E-03 5.13670256666290E-04 1.12668338675661E-03 3.50788316710024E-02 -8.50969837593476E-04 2.71014266310637E-03 -3.04545027415949E-02 1.12668338675661E-03 5.13670256666290E-04 3.50788316710024E-02 2.71014266310637E-03 -8.50969837593476E-04 -3.04545027415949E-02 -2.50754656089991E-04 -2.50754656089991E-04 1.60767443623976E-02 -2.65273017598217E-03 -2.65273017598217E-03 -2.51541482995066E-03 -4.64223596282744E-03 -1.17343941582882E-03 -1.30495838502968E-02 7.47696989900305E-03 7.47696989900305E-03 -7.79068415152558E-04 -1.17343941582882E-03 -4.64223596282744E-03 -1.30495838502968E-02 Scale of Primitive Cell (acell) [bohr] 1.18481975427865E+01 1.18481975427865E+01 3.00207707999929E+01 Real space primitive translations (rprimd) [bohr] 1.02605390720531E+01 -5.92409877139325E+00 0.00000000000000E+00 1.02605390720531E+01 5.92409877139325E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00207707999929E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64959189781385E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18479368795732E+01 1.18479368795732E+01 3.00207707999929E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.08061747913270E-07 0.00000000000000E+00 5.85461698679975E-08 0.00000000000000E+00 -3.06249455424566E-05 0.00000000000000E+00 5.85461698679975E-08 0.00000000000000E+00 -1.73842204496899E-06 Total energy (etotal) [Ha]= -7.66761660371698E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.28072E-06 Relative =-8.19123E-08 --- Iteration: ( 42/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.687183428450 -7.669E+01 1.631E-04 4.181E+00 1.314E-01 1.324E-01 ETOT 2 -76.676402298813 1.078E-02 1.937E-05 2.298E-01 1.042E-01 2.827E-02 ETOT 3 -76.675765756206 6.365E-04 1.684E-05 3.252E-02 2.233E-02 8.859E-03 ETOT 4 -76.675715289924 5.047E-05 6.130E-06 4.625E-03 4.384E-03 8.040E-03 ETOT 5 -76.675712069869 3.220E-06 1.110E-06 1.633E-03 1.264E-03 8.822E-03 ETOT 6 -76.675710008906 2.061E-06 1.339E-06 3.306E-04 6.339E-04 8.994E-03 ETOT 7 -76.675712514461 -2.506E-06 3.305E-07 1.204E-04 6.080E-04 8.896E-03 ETOT 8 -76.675716906529 -4.392E-06 3.280E-07 4.719E-05 3.747E-04 8.950E-03 ETOT 9 -76.675720859911 -3.953E-06 1.654E-07 1.815E-05 2.469E-04 8.957E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 2.469E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.89520769E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.29892316E-05 sigma(3 1)= -2.59828252E-06 sigma(3 3)= -1.63212380E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88291332 2 1.90363 0.88664883 3 1.20000 2.59560808 4 1.90363 0.88664883 5 1.20000 2.59560808 6 1.90363 0.89861251 7 1.20000 2.58423591 8 1.41465 4.68029093 9 1.50737 2.66186555 10 1.41465 4.68029093 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.640244568447957 Compensation charge over fine fft grid = 1.640220761572019 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04113 0.00000 -0.00003 0.00013 0.00000 -0.00117 0.00188 0.04113 38.78392 0.00000 -0.00018 -0.00003 0.00000 0.02495 -0.03438 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01305 0.00000 0.00000 -0.00003 -0.00018 0.00000 0.07304 -0.00003 0.00000 -0.01336 0.00017 0.00013 -0.00003 0.00000 -0.00003 0.07300 0.00000 0.00017 -0.01320 0.00000 0.00000 -0.01305 0.00000 0.00000 19.63543 0.00000 0.00000 -0.00117 0.02495 0.00000 -0.01336 0.00017 0.00000 19.54697 0.03845 0.00188 -0.03438 0.00000 0.00017 -0.01320 0.00000 0.03845 19.58962 Atom # 10 0.64696 -1.86386 -0.00208 0.00192 0.00085 0.01474 -0.01366 -0.00605 -1.86386 5.43943 0.00562 -0.00520 -0.00232 -0.04015 0.03716 0.01654 -0.00208 0.00562 -0.36461 0.00077 0.00158 1.26714 -0.00417 -0.00848 0.00192 -0.00520 0.00077 -0.36337 0.00033 -0.00417 1.26058 -0.00190 0.00085 -0.00232 0.00158 0.00033 -0.36267 -0.00848 -0.00190 1.25683 0.01474 -0.04015 1.26714 -0.00417 -0.00848 -1.86312 0.02150 0.04359 -0.01366 0.03716 -0.00417 1.26058 -0.00190 0.02150 -1.82988 0.01026 -0.00605 0.01654 -0.00848 -0.00190 1.25683 0.04359 0.01026 -1.81067 Augmentation waves occupancies Rhoij: Atom # 1 1.18631 -0.00149 0.00000 0.03971 -0.03538 0.00000 -0.00008 0.00020 -0.00149 0.00000 0.00000 -0.00002 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18156 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03971 -0.00002 0.00000 0.63919 0.23848 0.00000 -0.00060 -0.00036 -0.03538 0.00023 0.00000 0.23848 0.89786 0.00000 -0.00037 -0.00118 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00679 0.03415 0.00316 -0.00510 0.00854 0.01027 -0.00932 -0.00353 0.03415 0.00240 0.02907 -0.02550 -0.01145 0.00154 -0.00109 -0.00069 0.00316 0.02907 1.89349 0.01850 0.00877 0.05287 -0.00574 -0.01385 -0.00510 -0.02550 0.01850 1.81071 0.06974 -0.00569 0.03572 0.00034 0.00854 -0.01145 0.00877 0.06974 1.83121 -0.01394 0.00033 0.03227 0.01027 0.00154 0.05287 -0.00569 -0.01394 0.00197 -0.00040 -0.00071 -0.00932 -0.00109 -0.00574 0.03572 0.00033 -0.00040 0.00106 0.00010 -0.00353 -0.00069 -0.01385 0.00034 0.03227 -0.00071 0.00010 0.00095 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.73625206606495E+00 0.00000000000000E+00 3.86756768289452E-01 9.03612410810997E+00 -3.21594285860178E+00 2.82950405308770E-01 1.24186966422751E+01 -2.93835957862358E+00 -6.47479275140292E-02 9.03612410810997E+00 3.21594285860178E+00 2.82950405308770E-01 1.24186966422751E+01 2.93835957862358E+00 -6.47479275140292E-02 1.41391272800716E+01 0.00000000000000E+00 -2.29498363736364E-01 1.75167570124985E+01 0.00000000000000E+00 -7.81706591599218E-01 7.86650491114505E+00 2.12094460170345E+00 3.31914236428452E+00 6.86073803463970E+00 0.00000000000000E+00 2.55625405713716E+00 7.86650491114505E+00 -2.12094460170345E+00 3.31914236428452E+00 Reduced coordinates (xred) 1.82063651418362E-01 1.82063651418362E-01 1.28825945436998E-02 7.11741770539146E-01 1.68899963852548E-01 9.42487797612467E-03 8.53143363259788E-01 3.57156807376644E-01 -2.15670769356476E-03 1.68899963852548E-01 7.11741770539146E-01 9.42487797612467E-03 3.57156807376644E-01 8.53143363259788E-01 -2.15670769356476E-03 6.88984869050872E-01 6.88984869050872E-01 -7.64442825793142E-03 8.53573229619525E-01 8.53573229619525E-01 -2.60380939582510E-02 2.04321906401589E-01 5.62331190177067E-01 1.10558285769658E-01 3.34316581409588E-01 3.34316581409588E-01 8.51470155633830E-02 5.62331190177067E-01 2.04321906401589E-01 1.10558285769658E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.95666E-03 3.52727E-03 (free atoms) -7.65117289617035E-04 -0.00000000000000E+00 -1.38655833589760E-03 2.94847425308940E-04 -1.10560178560130E-04 -2.33956490190676E-03 -1.49524916235683E-04 -1.25523611417747E-03 -7.45980572236088E-04 2.94847425308940E-04 1.10560178560130E-04 -2.33956490190676E-03 -1.49524916235683E-04 1.25523611417747E-03 -7.45980572236088E-04 -8.31522140166854E-04 -0.00000000000000E+00 -6.40921979177201E-04 -2.21011092599096E-04 -0.00000000000000E+00 2.26095260688218E-03 3.86891532144809E-03 8.95666290341962E-03 6.22808353133204E-03 -6.21082513865972E-03 -0.00000000000000E+00 -6.51854840618577E-03 3.86891532144809E-03 -8.95666290341962E-03 6.22808353133204E-03 Reduced forces (fred) 7.85074624133717E-03 7.85074624133717E-03 4.16267716272118E-02 -3.68037095380938E-03 -2.37039367384848E-03 7.02376029607635E-02 -5.90210968624087E-03 8.97061222840956E-03 2.23955690250177E-02 -2.37039367384848E-03 -3.68037095380938E-03 7.02376029607635E-02 8.97061222840956E-03 -5.90210968624087E-03 2.23955690250177E-02 8.53211580118791E-03 8.53211580118791E-03 1.92415365205667E-02 2.26775950310134E-03 2.26775950310134E-03 -6.78775320085662E-02 1.33633910563234E-02 -9.27600347607508E-02 -1.86977355457696E-01 6.37282842442901E-02 6.37282842442901E-02 1.95697590804618E-01 -9.27600347607508E-02 1.33633910563234E-02 -1.86977355457696E-01 Scale of Primitive Cell (acell) [bohr] 1.18485452630529E+01 1.18485452630529E+01 3.00216518479652E+01 Real space primitive translations (rprimd) [bohr] 1.02608401978038E+01 -5.92427263152645E+00 0.00000000000000E+00 1.02608401978038E+01 5.92427263152645E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00216518479652E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64991323132633E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18482845921897E+01 1.18482845921897E+01 3.00216518479652E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.89520768705314E-06 0.00000000000000E+00 -2.59828251968000E-06 0.00000000000000E+00 -3.29892315767118E-05 0.00000000000000E+00 -2.59828251968000E-06 0.00000000000000E+00 -1.63212379907983E-07 Total energy (etotal) [Ha]= -7.66757208599106E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.45177E-04 Relative = 5.80596E-06 --- Iteration: ( 43/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.685409480883 -7.669E+01 6.216E-05 3.659E+00 1.136E-01 1.143E-01 ETOT 2 -76.677055674498 8.354E-03 5.239E-06 4.390E-01 8.763E-02 2.672E-02 ETOT 3 -76.676330837125 7.248E-04 3.765E-05 9.514E-02 1.841E-02 9.680E-03 ETOT 4 -76.676158764072 1.721E-04 7.639E-06 1.026E-02 8.049E-03 2.228E-03 ETOT 5 -76.676162732412 -3.968E-06 9.827E-07 2.220E-03 1.411E-03 1.633E-03 ETOT 6 -76.676163724170 -9.918E-07 8.802E-07 9.587E-04 7.524E-04 8.802E-04 ETOT 7 -76.676165472121 -1.748E-06 2.070E-07 2.879E-04 6.404E-04 8.084E-04 ETOT 8 -76.676168309320 -2.837E-06 1.932E-07 8.850E-05 3.237E-04 9.529E-04 ETOT 9 -76.676172220798 -3.911E-06 7.971E-08 2.329E-05 2.773E-04 1.056E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 2.773E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.72905431E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.55194647E-05 sigma(3 1)= -2.98932545E-07 sigma(3 3)= -5.76439899E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87743404 2 1.90363 0.88779113 3 1.20000 2.58786452 4 1.90363 0.88779113 5 1.20000 2.58786452 6 1.90363 0.89613690 7 1.20000 2.57861706 8 1.41465 4.66732027 9 1.50737 2.63393063 10 1.41465 4.66732027 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634026634566898 Compensation charge over fine fft grid = 1.634043714924712 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04163 0.00000 -0.00003 0.00013 0.00000 -0.00106 0.00213 0.04163 38.78402 0.00000 -0.00016 0.00002 0.00000 0.02253 -0.03980 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01228 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01256 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01240 0.00000 0.00000 -0.01228 0.00000 0.00000 19.61361 0.00000 0.00000 -0.00106 0.02253 0.00000 -0.01256 0.00018 0.00000 19.52502 0.03858 0.00213 -0.03980 0.00000 0.00018 -0.01240 0.00000 0.03858 19.56674 Atom # 10 0.64688 -1.86360 -0.00201 0.00195 0.00080 0.01428 -0.01388 -0.00568 -1.86360 5.43855 0.00545 -0.00529 -0.00218 -0.03896 0.03780 0.01556 -0.00201 0.00545 -0.36415 0.00081 0.00152 1.26479 -0.00437 -0.00819 0.00195 -0.00529 0.00081 -0.36298 0.00032 -0.00437 1.25855 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36228 -0.00819 -0.00181 1.25484 0.01428 -0.03896 1.26479 -0.00437 -0.00819 -1.85132 0.02256 0.04218 -0.01388 0.03780 -0.00437 1.25855 -0.00181 0.02256 -1.81960 0.00976 -0.00568 0.01556 -0.00819 -0.00181 1.25484 0.04218 0.00976 -1.80065 Augmentation waves occupancies Rhoij: Atom # 1 1.18334 -0.00147 0.00000 0.03604 -0.04443 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17696 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03604 -0.00001 0.00000 0.63650 0.23681 0.00000 -0.00059 -0.00036 -0.04443 0.00024 0.00000 0.23681 0.88645 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00465 0.03316 -0.00194 -0.00176 0.01034 0.00966 -0.00928 -0.00317 0.03316 0.00234 0.02837 -0.02605 -0.01082 0.00149 -0.00110 -0.00065 -0.00194 0.02837 1.87717 0.02399 0.01453 0.05177 -0.00596 -0.01333 -0.00176 -0.02605 0.02399 1.80845 0.06717 -0.00591 0.03554 0.00047 0.01034 -0.01082 0.01453 0.06717 1.81919 -0.01342 0.00046 0.03163 0.00966 0.00149 0.05177 -0.00591 -0.01342 0.00190 -0.00041 -0.00068 -0.00928 -0.00110 -0.00596 0.03554 0.00046 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01333 0.00047 0.03163 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74401382554638E+00 1.33226762955019E-15 3.60633627879875E-01 9.03598339472646E+00 -3.22146870433493E+00 3.05418446132905E-01 1.24111710448122E+01 -2.95032913891038E+00 -1.23214860193659E-01 9.03598339472647E+00 3.22146870433492E+00 3.05418446132904E-01 1.24111710448122E+01 2.95032913891038E+00 -1.23214860193659E-01 1.41166587685567E+01 -1.77635683940025E-15 -2.45547095744919E-01 1.74985177468531E+01 0.00000000000000E+00 -7.30714807431037E-01 7.87833575954324E+00 2.13570451192178E+00 3.35489544204337E+00 6.88150172377417E+00 -6.66133814775094E-16 2.54758181075607E+00 7.87833575954323E+00 -2.13570451192177E+00 3.35489544204338E+00 Reduced coordinates (xred) 1.82448841649197E-01 1.82448841649198E-01 1.20129099831374E-02 7.12228487454407E-01 1.68433166239479E-01 1.01736610702493E-02 8.53819470083381E-01 3.55793467339779E-01 -4.10435663693657E-03 1.68433166239480E-01 7.12228487454407E-01 1.01736610702493E-02 3.55793467339779E-01 8.53819470083381E-01 -4.10435663693656E-03 6.87916273894714E-01 6.87916273894714E-01 -8.17931254815498E-03 8.52717015014057E-01 8.52717015014057E-01 -2.43405232524198E-02 2.03660474187596E-01 5.64174956143566E-01 1.11753463438882E-01 3.35341181098958E-01 3.35341181098958E-01 8.48613900683844E-02 5.64174956143565E-01 2.03660474187596E-01 1.11753463438882E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05609E-03 5.16134E-04 (free atoms) 1.76742578297806E-04 -0.00000000000000E+00 2.37629057393344E-05 -5.89056927297376E-05 1.50024685793089E-05 -9.58005466945645E-04 -6.57601608504126E-05 -3.77492501324801E-04 3.61143113032015E-04 -5.89056927297376E-05 -1.50024685793089E-05 -9.58005466945645E-04 -6.57601608504126E-05 3.77492501324801E-04 3.61143113032015E-04 -9.64676618079474E-05 -0.00000000000000E+00 -1.71536752512926E-04 1.43443802384366E-04 -0.00000000000000E+00 2.19663902730268E-07 5.40849714176232E-04 7.76333407193526E-04 1.02413651207631E-03 -1.05608644006639E-03 -0.00000000000000E+00 -7.06994133454494E-04 5.40849714176232E-04 -7.76333407193526E-04 1.02413651207631E-03 Reduced forces (fred) -1.81345809249376E-03 -1.81345809249376E-03 -7.13374437815071E-04 6.93274136333720E-04 5.15523496964353E-04 2.87598082028691E-02 -1.56155435347349E-03 2.91101181874746E-03 -1.08416987407204E-02 5.15523496964353E-04 6.93274136333720E-04 2.87598082028691E-02 2.91101181874746E-03 -1.56155435347349E-03 -1.08416987407204E-02 9.89801459582674E-04 9.89801459582674E-04 5.14961998885408E-03 -1.47179772275186E-03 -1.47179772275186E-03 -6.59442135727879E-06 -9.50325436197205E-04 -1.01483956579716E-02 -3.07450955940537E-02 1.08359203512598E-02 1.08359203512598E-02 2.12243211341283E-02 -1.01483956579716E-02 -9.50325436197205E-04 -3.07450955940537E-02 Scale of Primitive Cell (acell) [bohr] 1.18480927608485E+01 1.18480927608485E+01 3.00205053052175E+01 Real space primitive translations (rprimd) [bohr] 1.02604483308948E+01 -5.92404638042423E+00 0.00000000000000E+00 1.02604483308948E+01 5.92404638042423E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00205053052175E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64949507095167E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18478320999404E+01 1.18478320999404E+01 3.00205053052175E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.72905430912187E-06 0.00000000000000E+00 -2.98932544789846E-07 0.00000000000000E+00 -3.55194646916488E-05 0.00000000000000E+00 -2.98932544789846E-07 0.00000000000000E+00 -5.76439898760373E-06 Total energy (etotal) [Ha]= -7.66761722207977E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.51361E-04 Relative =-5.88660E-06 --- Iteration: ( 44/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676178772926 -7.668E+01 7.103E-08 1.501E-03 1.553E-03 2.577E-03 ETOT 2 -76.676175892435 2.880E-06 1.542E-08 3.504E-04 1.867E-03 8.191E-04 ETOT 3 -76.676175453543 4.389E-07 2.219E-08 2.517E-05 3.866E-04 1.206E-03 ETOT 4 -76.676175426704 2.684E-08 7.112E-09 7.207E-06 1.569E-04 1.127E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.569E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.58569828E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.00775246E-05 sigma(3 1)= -2.95655621E-07 sigma(3 3)= -8.09703547E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87738965 2 1.90363 0.88769559 3 1.20000 2.58612479 4 1.90363 0.88769559 5 1.20000 2.58612479 6 1.90363 0.89506739 7 1.20000 2.57820561 8 1.41465 4.66670668 9 1.50737 2.63405398 10 1.41465 4.66670668 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633950191886666 Compensation charge over fine fft grid = 1.633929567320424 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04176 0.00000 -0.00003 0.00013 0.00000 -0.00106 0.00214 0.04176 38.78278 0.00000 -0.00016 0.00002 0.00000 0.02255 -0.03988 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01210 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01239 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01222 0.00000 0.00000 -0.01210 0.00000 0.00000 19.60754 0.00000 0.00000 -0.00106 0.02255 0.00000 -0.01239 0.00018 0.00000 19.51890 0.03859 0.00214 -0.03988 0.00000 0.00018 -0.01222 0.00000 0.03859 19.56061 Atom # 10 0.64691 -1.86370 -0.00201 0.00195 0.00080 0.01427 -0.01388 -0.00567 -1.86370 5.43889 0.00545 -0.00529 -0.00218 -0.03893 0.03781 0.01556 -0.00201 0.00545 -0.36420 0.00081 0.00152 1.26507 -0.00437 -0.00819 0.00195 -0.00529 0.00081 -0.36303 0.00032 -0.00437 1.25885 -0.00180 0.00080 -0.00218 0.00152 0.00032 -0.36234 -0.00819 -0.00180 1.25515 0.01427 -0.03893 1.26507 -0.00437 -0.00819 -1.85286 0.02257 0.04216 -0.01388 0.03781 -0.00437 1.25885 -0.00180 0.02257 -1.82120 0.00974 -0.00567 0.01556 -0.00819 -0.00180 1.25515 0.04216 0.00974 -1.80226 Augmentation waves occupancies Rhoij: Atom # 1 1.18336 -0.00147 0.00000 0.03609 -0.04452 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17731 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03609 -0.00001 0.00000 0.63651 0.23692 0.00000 -0.00059 -0.00036 -0.04452 0.00024 0.00000 0.23692 0.88648 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00459 0.03313 -0.00204 -0.00170 0.01040 0.00964 -0.00928 -0.00316 0.03313 0.00234 0.02835 -0.02607 -0.01082 0.00149 -0.00110 -0.00065 -0.00204 0.02835 1.87682 0.02413 0.01468 0.05174 -0.00597 -0.01332 -0.00170 -0.02607 0.02413 1.80836 0.06708 -0.00592 0.03554 0.00048 0.01040 -0.01082 0.01468 0.06708 1.81899 -0.01341 0.00047 0.03162 0.00964 0.00149 0.05174 -0.00592 -0.01341 0.00190 -0.00041 -0.00068 -0.00928 -0.00110 -0.00597 0.03554 0.00047 -0.00041 0.00105 0.00010 -0.00316 -0.00065 -0.01332 0.00048 0.03162 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74362439612633E+00 1.99840144432528E-15 3.60684210315699E-01 9.03586447473757E+00 -3.22109592497247E+00 3.05359737138909E-01 1.24110717557970E+01 -2.95037787925429E+00 -1.23765955053943E-01 9.03586447473757E+00 3.22109592497247E+00 3.05359737138908E-01 1.24110717557970E+01 2.95037787925429E+00 -1.23765955053943E-01 1.41163407952308E+01 -2.66453525910038E-15 -2.44730419936466E-01 1.74984542237009E+01 0.00000000000000E+00 -7.30600649765673E-01 7.87844294409410E+00 2.13591489123236E+00 3.35520907225195E+00 6.88123746008530E+00 -1.33226762955019E-15 2.54708051404030E+00 7.87844294409409E+00 -2.13591489123236E+00 3.35520907225195E+00 Reduced coordinates (xred) 1.82432137772878E-01 1.82432137772878E-01 1.20147446316564E-02 7.12200104067185E-01 1.68460933646999E-01 1.01718321944353E-02 8.53829385219676E-01 3.55788948716529E-01 -4.12276529312064E-03 1.68460933646999E-01 7.12200104067185E-01 1.01718321944353E-02 3.55788948716530E-01 8.53829385219676E-01 -4.12276529312062E-03 6.87909351020676E-01 6.87909351020675E-01 -8.15221020227367E-03 8.52724545510967E-01 8.52724545510967E-01 -2.43370238663168E-02 2.03650478735682E-01 5.64204966431273E-01 1.11765303376157E-01 3.35332481983271E-01 3.35332481983271E-01 8.48457488773256E-02 5.64204966431272E-01 2.03650478735682E-01 1.11765303376158E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.12736E-03 5.20948E-04 (free atoms) 2.18471522094185E-04 -0.00000000000000E+00 -1.70369269830870E-04 -1.52221712018740E-04 -1.20054387668650E-04 -1.12736190569834E-03 -8.69926414785759E-05 -3.41528201280466E-04 6.83880310476407E-04 -1.52221712018740E-04 1.20054387668650E-04 -1.12736190569834E-03 -8.69926414785759E-05 3.41528201280466E-04 6.83880310476407E-04 1.21602756547298E-04 -0.00000000000000E+00 -5.39643947146387E-04 7.40737735091673E-05 -0.00000000000000E+00 3.02197037532860E-04 4.67205586345041E-04 6.18417030008703E-04 9.04844020358559E-04 -8.70130517846101E-04 -0.00000000000000E+00 -5.14908670828855E-04 4.67205586345041E-04 -6.18417030008703E-04 9.04844020358559E-04 Reduced forces (fred) -2.24158783083733E-03 -2.24158783083733E-03 5.11450783474021E-03 8.50644650040333E-04 2.27304244637978E-03 3.38435523319774E-02 -1.13063131227037E-03 2.91577607293811E-03 -2.05301766535035E-02 2.27304244637978E-03 8.50644650040333E-04 3.38435523319774E-02 2.91577607293811E-03 -1.13063131227037E-03 -2.05301766535035E-02 -1.24768325253478E-03 -1.24768325253478E-03 1.62001821008582E-02 -7.60020654823687E-04 -7.60020654823687E-04 -9.07199471848089E-03 -1.13019352655938E-03 -8.45716455847994E-03 -2.71635362171585E-02 8.92781796614727E-03 8.92781796614727E-03 1.54576258602517E-02 -8.45716455847994E-03 -1.13019352655938E-03 -2.71635362171585E-02 Scale of Primitive Cell (acell) [bohr] 1.18479451185512E+01 1.18479451185512E+01 3.00201312115590E+01 Real space primitive translations (rprimd) [bohr] 1.02603204726654E+01 -5.92397255927562E+00 0.00000000000000E+00 1.02603204726654E+01 5.92397255927562E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00201312115590E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64935864060821E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18476844608914E+01 1.18476844608914E+01 3.00201312115590E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.58569827942315E-07 0.00000000000000E+00 -2.95655620915189E-07 0.00000000000000E+00 -3.00775245761535E-05 0.00000000000000E+00 -2.95655620915189E-07 0.00000000000000E+00 -8.09703547127791E-07 Total energy (etotal) [Ha]= -7.66761754267042E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.20591E-06 Relative =-4.18110E-08 --- Iteration: ( 45/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676261994133 -7.668E+01 2.432E-07 3.080E-02 7.918E-03 8.472E-03 ETOT 2 -76.676173457090 8.854E-05 8.702E-08 2.582E-03 7.853E-03 2.414E-03 ETOT 3 -76.676170026558 3.431E-06 2.436E-07 5.013E-04 1.292E-03 2.187E-03 ETOT 4 -76.676169592748 4.338E-07 6.764E-08 7.393E-05 5.896E-04 2.313E-03 ETOT 5 -76.676170143709 -5.510E-07 1.192E-08 2.933E-05 1.485E-04 2.416E-03 ETOT 6 -76.676170735718 -5.920E-07 8.570E-09 1.406E-05 8.877E-05 2.412E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.877E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.06595798E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.22212475E-05 sigma(3 1)= -2.97043850E-07 sigma(3 3)= -1.17379593E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87600729 2 1.90363 0.88824646 3 1.20000 2.58678826 4 1.90363 0.88824646 5 1.20000 2.58678826 6 1.90363 0.89687976 7 1.20000 2.57948474 8 1.41465 4.67054744 9 1.50737 2.64257462 10 1.41465 4.67054744 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634687349712489 Compensation charge over fine fft grid = 1.634696205146496 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04148 0.00000 -0.00003 0.00013 0.00000 -0.00107 0.00214 0.04148 38.78618 0.00000 -0.00016 0.00002 0.00000 0.02270 -0.03992 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01249 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01278 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01261 0.00000 0.00000 -0.01249 0.00000 0.00000 19.62142 0.00000 0.00000 -0.00107 0.02270 0.00000 -0.01278 0.00018 0.00000 19.53295 0.03848 0.00214 -0.03992 0.00000 0.00018 -0.01261 0.00000 0.03848 19.57466 Atom # 10 0.64684 -1.86345 -0.00202 0.00195 0.00080 0.01434 -0.01387 -0.00568 -1.86345 5.43808 0.00547 -0.00528 -0.00218 -0.03911 0.03777 0.01557 -0.00202 0.00547 -0.36411 0.00081 0.00152 1.26454 -0.00436 -0.00820 0.00195 -0.00528 0.00081 -0.36292 0.00032 -0.00436 1.25823 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36222 -0.00820 -0.00181 1.25452 0.01434 -0.03911 1.26454 -0.00436 -0.00820 -1.84993 0.02254 0.04223 -0.01387 0.03777 -0.00436 1.25823 -0.00181 0.02254 -1.81789 0.00980 -0.00568 0.01557 -0.00820 -0.00181 1.25452 0.04223 0.00980 -1.79892 Augmentation waves occupancies Rhoij: Atom # 1 1.18306 -0.00146 0.00000 0.03614 -0.04437 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17475 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03614 -0.00001 0.00000 0.63590 0.23591 0.00000 -0.00059 -0.00036 -0.04437 0.00025 0.00000 0.23591 0.88548 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00483 0.03326 -0.00143 -0.00209 0.01003 0.00973 -0.00929 -0.00319 0.03326 0.00235 0.02847 -0.02603 -0.01083 0.00149 -0.00110 -0.00065 -0.00143 0.02847 1.87881 0.02343 0.01392 0.05192 -0.00597 -0.01335 -0.00209 -0.02603 0.02343 1.80903 0.06747 -0.00592 0.03557 0.00046 0.01003 -0.01083 0.01392 0.06747 1.82005 -0.01344 0.00045 0.03166 0.00973 0.00149 0.05192 -0.00592 -0.01344 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00597 0.03557 0.00045 -0.00041 0.00106 0.00010 -0.00319 -0.00065 -0.01335 0.00046 0.03166 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74655951395551E+00 -4.44089209850063E-15 3.58563828419286E-01 9.03652067177369E+00 -3.22375559835606E+00 3.06802821939787E-01 1.24113188845522E+01 -2.95051780466961E+00 -1.23168937060861E-01 9.03652067177369E+00 3.22375559835606E+00 3.06802821939787E-01 1.24113188845522E+01 2.95051780466961E+00 -1.23168937060860E-01 1.41163756766742E+01 4.44089209850063E-15 -2.51522920295111E-01 1.74973727625248E+01 0.00000000000000E+00 -7.28261437211134E-01 7.87920261073751E+00 2.13477148392138E+00 3.35512975849894E+00 6.88473945424600E+00 3.33066907387547E-15 2.55051069043715E+00 7.87920261073750E+00 -2.13477148392137E+00 3.35512975849893E+00 Reduced coordinates (xred) 1.82559397854989E-01 1.82559397854988E-01 1.19430807989491E-02 7.12395017419020E-01 1.68253890678243E-01 1.02190198825292E-02 8.53779475218186E-01 3.55758445484927E-01 -4.10252359732840E-03 1.68253890678243E-01 7.12395017419019E-01 1.02190198825292E-02 3.55758445484927E-01 8.53779475218186E-01 -4.10252359732839E-03 6.87851623290418E-01 6.87851623290419E-01 -8.37775124477829E-03 8.52598183392623E-01 8.52598183392623E-01 -2.42570066972867E-02 2.03766400595068E-01 5.64096743623373E-01 1.11753006356946E-01 3.35474155548289E-01 3.35474155548290E-01 8.49526718541584E-02 5.64096743623372E-01 2.03766400595068E-01 1.11753006356946E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.41203E-03 9.64629E-04 (free atoms) 2.50398384216865E-04 -0.00000000000000E+00 -1.67755171178601E-04 -9.62405918157580E-05 2.38463427586152E-04 -1.41861300594581E-03 4.01391546653890E-05 -5.51232607211100E-04 6.59911242471679E-04 -9.62405918157580E-05 -2.38463427586152E-04 -1.41861300594581E-03 4.01391546653890E-05 5.51232607211100E-04 6.59911242471679E-04 -4.31031918568024E-04 -0.00000000000000E+00 -1.91306488125821E-04 4.80639402371387E-04 -0.00000000000000E+00 9.16402927443482E-05 1.11211401376381E-03 1.53969913301860E-03 1.72253942914498E-03 -2.41203102124710E-03 -0.00000000000000E+00 -1.66025396478164E-03 1.11211401376381E-03 -1.53969913301860E-03 1.72253942914498E-03 Reduced forces (fred) -2.56938963342759E-03 -2.56938963342759E-03 5.03646734268303E-03 2.40031747556727E-03 -4.25228221699073E-04 4.25906279142044E-02 -3.67764513523811E-03 2.85389279183261E-03 -1.98123336432919E-02 -4.25228221699073E-04 2.40031747556727E-03 4.25906279142044E-02 2.85389279183261E-03 -3.67764513523811E-03 -1.98123336432919E-02 4.42290770648868E-03 4.42290770648868E-03 5.74354205071434E-03 -4.93194036268345E-03 -4.93194036268345E-03 -2.75129129217387E-03 -2.28970857413478E-03 -2.05335554584277E-02 -5.17153272857154E-02 2.47503494117222E-02 2.47503494117222E-02 4.98453479283824E-02 -2.05335554584277E-02 -2.28970857413478E-03 -5.17153272857154E-02 Scale of Primitive Cell (acell) [bohr] 1.18489687323040E+01 1.18489687323040E+01 3.00227248274864E+01 Real space primitive translations (rprimd) [bohr] 1.02612069221752E+01 -5.92448436615199E+00 0.00000000000000E+00 1.02612069221752E+01 5.92448436615199E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00227248274864E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65030459108312E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18487080521243E+01 1.18487080521243E+01 3.00227248274864E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.06595798162825E-05 0.00000000000000E+00 -2.97043850050948E-07 0.00000000000000E+00 -4.22212475487189E-05 0.00000000000000E+00 -2.97043850050948E-07 0.00000000000000E+00 -1.17379593118535E-05 Total energy (etotal) [Ha]= -7.66761707357180E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.69099E-06 Relative = 6.11792E-08 --- Iteration: ( 46/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676183124484 -7.668E+01 4.018E-08 2.947E-03 3.574E-03 4.234E-03 ETOT 2 -76.676173377382 9.747E-06 1.197E-08 2.576E-04 2.910E-03 2.670E-03 ETOT 3 -76.676172958226 4.192E-07 3.151E-08 4.287E-05 5.629E-04 2.604E-03 ETOT 4 -76.676172944638 1.359E-08 7.391E-09 1.258E-05 1.472E-04 2.628E-03 ETOT 5 -76.676172988361 -4.372E-08 1.569E-09 2.795E-06 5.949E-05 2.646E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.949E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.32452506E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.61078397E-05 sigma(3 1)= -3.23844320E-07 sigma(3 3)= -5.83564927E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87601865 2 1.90363 0.88816406 3 1.20000 2.58633760 4 1.90363 0.88816406 5 1.20000 2.58633760 6 1.90363 0.89743052 7 1.20000 2.57825507 8 1.41465 4.66993673 9 1.50737 2.64325671 10 1.41465 4.66993673 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634867968951090 Compensation charge over fine fft grid = 1.634879942434493 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04163 0.00000 -0.00003 0.00013 0.00000 -0.00107 0.00213 0.04163 38.78495 0.00000 -0.00016 0.00002 0.00000 0.02279 -0.03978 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01228 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01257 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01240 0.00000 0.00000 -0.01228 0.00000 0.00000 19.61448 0.00000 0.00000 -0.00107 0.02279 0.00000 -0.01257 0.00018 0.00000 19.52600 0.03845 0.00213 -0.03978 0.00000 0.00018 -0.01240 0.00000 0.03845 19.56773 Atom # 10 0.64688 -1.86360 -0.00202 0.00195 0.00080 0.01435 -0.01387 -0.00569 -1.86360 5.43855 0.00548 -0.00528 -0.00218 -0.03915 0.03777 0.01560 -0.00202 0.00548 -0.36419 0.00081 0.00153 1.26500 -0.00436 -0.00821 0.00195 -0.00528 0.00081 -0.36300 0.00032 -0.00436 1.25869 -0.00181 0.00080 -0.00218 0.00153 0.00032 -0.36231 -0.00821 -0.00181 1.25498 0.01435 -0.03915 1.26500 -0.00436 -0.00821 -1.85237 0.02253 0.04227 -0.01387 0.03777 -0.00436 1.25869 -0.00181 0.02253 -1.82028 0.00982 -0.00569 0.01560 -0.00821 -0.00181 1.25498 0.04227 0.00982 -1.80129 Augmentation waves occupancies Rhoij: Atom # 1 1.18310 -0.00146 0.00000 0.03620 -0.04423 0.00000 -0.00006 0.00022 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17464 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03620 -0.00001 0.00000 0.63577 0.23565 0.00000 -0.00059 -0.00036 -0.04423 0.00025 0.00000 0.23565 0.88539 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00491 0.03329 -0.00127 -0.00215 0.00997 0.00975 -0.00929 -0.00320 0.03329 0.00235 0.02849 -0.02602 -0.01084 0.00150 -0.00110 -0.00065 -0.00127 0.02849 1.87930 0.02327 0.01376 0.05195 -0.00597 -0.01337 -0.00215 -0.02602 0.02327 1.80909 0.06758 -0.00592 0.03558 0.00046 0.00997 -0.01084 0.01376 0.06758 1.82033 -0.01346 0.00045 0.03167 0.00975 0.00150 0.05195 -0.00592 -0.01346 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00597 0.03558 0.00045 -0.00041 0.00106 0.00010 -0.00320 -0.00065 -0.01337 0.00046 0.03167 -0.00068 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74659025293661E+00 -8.65973959207622E-15 3.58123738327884E-01 9.03681956432830E+00 -3.22417284310331E+00 3.06706283666935E-01 1.24117751925035E+01 -2.95003370771565E+00 -1.21918632325765E-01 9.03681956432830E+00 3.22417284310330E+00 3.06706283666935E-01 1.24117751925035E+01 2.95003370771566E+00 -1.21918632325764E-01 1.41171677467573E+01 8.88178419700125E-15 -2.52260867224732E-01 1.74978734263501E+01 0.00000000000000E+00 -7.28396532013116E-01 7.87912216951352E+00 2.13429572079079E+00 3.35459841142021E+00 6.88482372016874E+00 5.55111512312578E-15 2.55082511161547E+00 7.87912216951351E+00 -2.13429572079078E+00 3.35459841142020E+00 Reduced coordinates (xred) 1.82555906998430E-01 1.82555906998428E-01 1.19280962754883E-02 7.12425326857741E-01 1.68228644125094E-01 1.02155252175072E-02 8.53737524239423E-01 3.55811812495280E-01 -4.06076735082589E-03 1.68228644125094E-01 7.12425326857741E-01 1.02155252175071E-02 3.55811812495279E-01 8.53737524239423E-01 -4.06076735082587E-03 6.87871421284523E-01 6.87871421284524E-01 -8.40210125372885E-03 8.52599280475707E-01 8.52599280475707E-01 -2.42608434759204E-02 2.03797064064535E-01 5.64037258292738E-01 1.11732254901196E-01 3.35469094271667E-01 3.35469094271668E-01 8.49608229137419E-02 5.64037258292737E-01 2.03797064064535E-01 1.11732254901196E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64586E-03 1.01579E-03 (free atoms) 2.94954949391876E-04 -0.00000000000000E+00 -8.53795515539148E-05 -8.97344343089281E-05 3.25146012418896E-04 -1.30802390756320E-03 2.88556990935525E-05 -6.78824168348082E-04 5.91052595378756E-04 -8.97344343089281E-05 -3.25146012418896E-04 -1.30802390756320E-03 2.88556990935525E-05 6.78824168348082E-04 5.91052595378756E-04 -4.98273293901259E-04 -0.00000000000000E+00 -7.19952166195408E-05 5.57418018049609E-04 -0.00000000000000E+00 6.85214745649174E-05 1.20675780435965E-03 1.76055378190894E-03 1.67203711228192E-03 -2.64585781182877E-03 -0.00000000000000E+00 -1.82127830658642E-03 1.20675780435965E-03 -1.76055378190894E-03 1.67203711228192E-03 Reduced forces (fred) -3.02667647576181E-03 -3.02667647576181E-03 2.56339682989308E-03 2.84718386827573E-03 -1.00556634703331E-03 3.92715149827713E-02 -4.31789546336754E-03 3.72569068214122E-03 -1.77454943451798E-02 -1.00556634703331E-03 2.84718386827573E-03 3.92715149827713E-02 3.72569068214122E-03 -4.31789546336754E-03 -1.77454943451798E-02 5.11302509166448E-03 5.11302509166448E-03 2.16155164428870E-03 -5.71993792908021E-03 -5.71993792908021E-03 -2.05725759250905E-03 -1.95247153227113E-03 -2.28137883045466E-02 -5.02004819079017E-02 2.71504364099792E-02 2.71504364099792E-02 5.46812316589476E-02 -2.28137883045466E-02 -1.95247153227113E-03 -5.02004819079017E-02 Scale of Primitive Cell (acell) [bohr] 1.18492925275227E+01 1.18492925275227E+01 3.00235452545610E+01 Real space primitive translations (rprimd) [bohr] 1.02614873288347E+01 -5.92464626376137E+00 0.00000000000000E+00 1.02614873288347E+01 5.92464626376137E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00235452545610E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65060385344923E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18490318402195E+01 1.18490318402195E+01 3.00235452545610E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.32452505747267E-06 0.00000000000000E+00 -3.23844320104460E-07 0.00000000000000E+00 -3.61078396805878E-05 0.00000000000000E+00 -3.23844320104460E-07 0.00000000000000E+00 -5.83564926899009E-06 Total energy (etotal) [Ha]= -7.66761729883606E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.25264E-06 Relative =-2.93787E-08 --- Iteration: ( 47/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676285664609 -7.668E+01 9.967E-07 4.576E-02 9.935E-03 1.053E-02 ETOT 2 -76.676193270941 9.239E-05 1.755E-07 5.518E-03 8.037E-03 2.490E-03 ETOT 3 -76.676184603689 8.667E-06 4.902E-07 1.073E-03 2.465E-03 2.136E-03 ETOT 4 -76.676183030791 1.573E-06 9.897E-08 1.338E-04 6.157E-04 1.774E-03 ETOT 5 -76.676183072136 -4.134E-08 1.478E-08 3.027E-05 2.121E-04 1.713E-03 ETOT 6 -76.676183089051 -1.692E-08 1.394E-08 8.431E-06 3.843E-05 1.737E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.843E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.44164353E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.42788494E-05 sigma(3 1)= -5.31996100E-07 sigma(3 3)= -3.85089238E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87764800 2 1.90363 0.88777370 3 1.20000 2.58856497 4 1.90363 0.88777370 5 1.20000 2.58856497 6 1.90363 0.89592707 7 1.20000 2.58351613 8 1.41465 4.66650129 9 1.50737 2.63860992 10 1.41465 4.66650129 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634744938194570 Compensation charge over fine fft grid = 1.634667575730844 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04163 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00211 0.04163 38.78386 0.00000 -0.00016 0.00002 0.00000 0.02307 -0.03931 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01228 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01257 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01240 0.00000 0.00000 -0.01228 0.00000 0.00000 19.61380 0.00000 0.00000 -0.00109 0.02307 0.00000 -0.01257 0.00018 0.00000 19.52496 0.03840 0.00211 -0.03931 0.00000 0.00018 -0.01240 0.00000 0.03840 19.56671 Atom # 10 0.64688 -1.86359 -0.00202 0.00195 0.00080 0.01432 -0.01387 -0.00572 -1.86359 5.43852 0.00547 -0.00528 -0.00219 -0.03906 0.03776 0.01567 -0.00202 0.00547 -0.36418 0.00081 0.00153 1.26492 -0.00436 -0.00822 0.00195 -0.00528 0.00081 -0.36300 0.00032 -0.00436 1.25866 -0.00181 0.00080 -0.00219 0.00153 0.00032 -0.36230 -0.00822 -0.00181 1.25495 0.01432 -0.03906 1.26492 -0.00436 -0.00822 -1.85195 0.02250 0.04234 -0.01387 0.03776 -0.00436 1.25866 -0.00181 0.02250 -1.82014 0.00978 -0.00572 0.01567 -0.00822 -0.00181 1.25495 0.04234 0.00978 -1.80117 Augmentation waves occupancies Rhoij: Atom # 1 1.18344 -0.00147 0.00000 0.03650 -0.04378 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17793 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03650 -0.00001 0.00000 0.63603 0.23585 0.00000 -0.00059 -0.00036 -0.04378 0.00024 0.00000 0.23585 0.88633 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00485 0.03327 -0.00132 -0.00204 0.01016 0.00972 -0.00928 -0.00321 0.03327 0.00235 0.02842 -0.02602 -0.01090 0.00149 -0.00110 -0.00065 -0.00132 0.02842 1.87901 0.02340 0.01400 0.05187 -0.00596 -0.01339 -0.00204 -0.02602 0.02340 1.80850 0.06749 -0.00591 0.03557 0.00047 0.01016 -0.01090 0.01400 0.06749 1.82029 -0.01348 0.00046 0.03171 0.00972 0.00149 0.05187 -0.00591 -0.01348 0.00191 -0.00041 -0.00069 -0.00928 -0.00110 -0.00596 0.03557 0.00046 -0.00041 0.00106 0.00010 -0.00321 -0.00065 -0.01339 0.00047 0.03171 -0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74209672957647E+00 0.00000000000000E+00 3.59742294879745E-01 9.03736978927327E+00 -3.22217319770132E+00 3.03391209240343E-01 1.24138267280986E+01 -2.94732148929819E+00 -1.15153501566490E-01 9.03736978927327E+00 3.22217319770132E+00 3.03391209240343E-01 1.24138267280986E+01 2.94732148929819E+00 -1.15153501566490E-01 1.41222071540943E+01 0.00000000000000E+00 -2.44910717036509E-01 1.75028872798639E+01 0.00000000000000E+00 -7.33793771052445E-01 7.87718547884566E+00 2.13350987753875E+00 3.35122549000718E+00 6.87919107051516E+00 0.00000000000000E+00 2.54721160119888E+00 7.87718547884566E+00 -2.13350987753875E+00 3.35122549000718E+00 Reduced coordinates (xred) 1.82334684246321E-01 1.82334684246321E-01 1.19818565573113E-02 7.12274505659727E-01 1.68422112319403E-01 1.01049834884780E-02 8.53597958513477E-01 3.56136230806942E-01 -3.83539205003133E-03 1.68422112319403E-01 7.12274505659727E-01 1.01049834884780E-02 3.56136230806942E-01 8.53597958513477E-01 -3.83539205003133E-03 6.88108397078861E-01 6.88108397078861E-01 -8.15718674908839E-03 8.52832958685736E-01 8.52832958685736E-01 -2.44403058315342E-02 2.03766478042980E-01 5.63869545731095E-01 1.11618521602788E-01 3.35190462020594E-01 3.35190462020594E-01 8.48394099361781E-02 5.63869545731095E-01 2.03766478042980E-01 1.11618521602788E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73698E-03 8.18754E-04 (free atoms) 4.46037303489316E-04 -0.00000000000000E+00 -1.14170020462696E-04 -6.64013012074110E-05 3.26881617219127E-04 -1.05356269023835E-03 -1.97656115078996E-04 -8.07381549511566E-04 5.23166068129733E-04 -6.64013012074110E-05 -3.26881617219127E-04 -1.05356269023835E-03 -1.97656115078996E-04 8.07381549511566E-04 5.23166068129733E-04 -2.82371446618137E-04 -0.00000000000000E+00 -3.05126368858763E-04 2.27949650515956E-04 -0.00000000000000E+00 1.04065616343323E-04 8.76902836231810E-04 1.73698386054716E-03 1.32203912006689E-03 -1.61730634727794E-03 -0.00000000000000E+00 -1.26805422293842E-03 8.76902836231810E-04 -1.73698386054716E-03 1.32203912006689E-03 Reduced forces (fred) -4.57706316698809E-03 -4.57706316698809E-03 3.42783148598584E-03 2.61806668355368E-03 -1.25529748187948E-03 3.16320812365885E-02 -2.75523868996824E-03 6.81178067415098E-03 -1.57074958335535E-02 -1.25529748187948E-03 2.61806668355368E-03 3.16320812365885E-02 6.81178067415098E-03 -2.75523868996824E-03 -1.57074958335535E-02 2.89758712469658E-03 2.89758712469658E-03 9.16108948863986E-03 -2.33913159536752E-03 -2.33913159536752E-03 -3.12445767167680E-03 1.29270370375253E-03 -1.92895826255181E-02 -3.96927959117869E-02 1.65961753735677E-02 1.65961753735677E-02 3.80719577145550E-02 -1.92895826255181E-02 1.29270370375253E-03 -3.96927959117869E-02 Scale of Primitive Cell (acell) [bohr] 1.18494401685385E+01 1.18494401685385E+01 3.00239193449726E+01 Real space primitive translations (rprimd) [bohr] 1.02616151859543E+01 -5.92472008426925E+00 0.00000000000000E+00 1.02616151859543E+01 5.92472008426925E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00239193449726E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65074031364097E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18491794779872E+01 1.18491794779872E+01 3.00239193449726E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.44164352768780E-06 0.00000000000000E+00 -5.31996100216830E-07 0.00000000000000E+00 -3.42788493924371E-05 0.00000000000000E+00 -5.31996100216830E-07 0.00000000000000E+00 -3.85089238281003E-06 Total energy (etotal) [Ha]= -7.66761830890513E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01007E-05 Relative =-1.31732E-07 --- Iteration: ( 48/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676224815672 -7.668E+01 7.806E-07 1.611E-02 5.866E-03 6.389E-03 ETOT 2 -76.676190274546 3.454E-05 3.381E-08 1.711E-03 4.889E-03 1.647E-03 ETOT 3 -76.676187503276 2.771E-06 2.022E-07 4.226E-04 1.583E-03 1.840E-03 ETOT 4 -76.676186983078 5.202E-07 2.208E-08 5.841E-05 3.760E-04 1.464E-03 ETOT 5 -76.676187029204 -4.613E-08 5.184E-09 1.090E-05 1.335E-04 1.465E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.335E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.17913009E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.54462737E-05 sigma(3 1)= -7.20388681E-07 sigma(3 3)= -5.44885483E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87829217 2 1.90363 0.88803590 3 1.20000 2.59235055 4 1.90363 0.88803590 5 1.20000 2.59235055 6 1.90363 0.89331686 7 1.20000 2.58620877 8 1.41465 4.66934753 9 1.50737 2.63337577 10 1.41465 4.66934753 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634553908846478 Compensation charge over fine fft grid = 1.634555118994661 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04155 0.00000 -0.00003 0.00013 0.00000 -0.00110 0.00210 0.04155 38.78379 0.00000 -0.00016 0.00002 0.00000 0.02336 -0.03907 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01241 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01270 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01253 0.00000 0.00000 -0.01241 0.00000 0.00000 19.61731 0.00000 0.00000 -0.00110 0.02336 0.00000 -0.01270 0.00018 0.00000 19.52840 0.03843 0.00210 -0.03907 0.00000 0.00018 -0.01253 0.00000 0.03843 19.57025 Atom # 10 0.64687 -1.86355 -0.00201 0.00195 0.00080 0.01430 -0.01387 -0.00571 -1.86355 5.43838 0.00546 -0.00528 -0.00219 -0.03901 0.03776 0.01564 -0.00201 0.00546 -0.36414 0.00081 0.00153 1.26474 -0.00436 -0.00822 0.00195 -0.00528 0.00081 -0.36297 0.00032 -0.00436 1.25851 -0.00181 0.00080 -0.00219 0.00153 0.00032 -0.36228 -0.00822 -0.00181 1.25480 0.01430 -0.03901 1.26474 -0.00436 -0.00822 -1.85105 0.02251 0.04230 -0.01387 0.03776 -0.00436 1.25851 -0.00181 0.02251 -1.81935 0.00980 -0.00571 0.01564 -0.00822 -0.00181 1.25480 0.04230 0.00980 -1.80038 Augmentation waves occupancies Rhoij: Atom # 1 1.18376 -0.00147 0.00000 0.03694 -0.04336 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17936 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03694 -0.00001 0.00000 0.63641 0.23637 0.00000 -0.00059 -0.00036 -0.04336 0.00024 0.00000 0.23637 0.88772 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00475 0.03323 -0.00152 -0.00199 0.01026 0.00969 -0.00928 -0.00320 0.03323 0.00234 0.02839 -0.02603 -0.01088 0.00149 -0.00110 -0.00065 -0.00152 0.02839 1.87844 0.02360 0.01415 0.05182 -0.00596 -0.01338 -0.00199 -0.02603 0.02360 1.80843 0.06737 -0.00591 0.03556 0.00047 0.01026 -0.01088 0.01415 0.06737 1.82006 -0.01347 0.00046 0.03169 0.00969 0.00149 0.05182 -0.00591 -0.01347 0.00191 -0.00041 -0.00068 -0.00928 -0.00110 -0.00596 0.03556 0.00046 -0.00041 0.00106 0.00010 -0.00320 -0.00065 -0.01338 0.00047 0.03169 -0.00068 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74115970715210E+00 5.10702591327572E-15 3.60466948784800E-01 9.03780357364397E+00 -3.22097382808755E+00 3.02263053390447E-01 1.24148793614742E+01 -2.94682692977249E+00 -1.11177433181937E-01 9.03780357364397E+00 3.22097382808755E+00 3.02263053390447E-01 1.24148793614742E+01 2.94682692977248E+00 -1.11177433181937E-01 1.41261126920327E+01 -7.10542735760100E-15 -2.41621355843270E-01 1.75067393512369E+01 0.00000000000000E+00 -7.36168912447061E-01 7.87484469472350E+00 2.13397492519410E+00 3.34917797968587E+00 6.87631647077044E+00 -4.66293670342566E-15 2.54417163283342E+00 7.87484469472350E+00 -2.13397492519411E+00 3.34917797968588E+00 Reduced coordinates (xred) 1.82284985896409E-01 1.82284985896410E-01 1.20057262491481E-02 7.12178633878861E-01 1.68540729053821E-01 1.00671850400460E-02 8.53588585390592E-01 3.56221359362957E-01 -3.70287992384609E-03 1.68540729053821E-01 7.12178633878861E-01 1.00671850400460E-02 3.56221359362958E-01 8.53588585390592E-01 -3.70287992384610E-03 6.88283434656800E-01 6.88283434656799E-01 -8.04745029740331E-03 8.53001738907744E-01 8.53001738907744E-01 -2.45188704977470E-02 2.03608661844453E-01 5.63782236421588E-01 1.11547852360214E-01 3.35042967691910E-01 3.35042967691910E-01 8.47362795885109E-02 5.63782236421589E-01 2.03608661844453E-01 1.11547852360214E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46455E-03 6.78016E-04 (free atoms) 2.61079954716315E-04 -0.00000000000000E+00 -1.42490773283273E-04 1.11077312735540E-04 3.08045474246947E-04 -9.66597781180826E-04 -1.27822674923720E-04 -5.77202178734042E-04 3.31889300876423E-04 1.11077312735540E-04 -3.08045474246947E-04 -9.66597781180826E-04 -1.27822674923720E-04 5.77202178734042E-04 3.31889300876423E-04 -5.32150070684878E-04 -0.00000000000000E+00 -3.07422745796160E-04 -8.66337475840194E-05 -0.00000000000000E+00 3.42058579277800E-05 6.93498619082784E-04 1.46455187277482E-03 1.28328788055604E-03 -9.95802650236625E-04 -0.00000000000000E+00 -8.81451139351619E-04 6.93498619082784E-04 -1.46455187277482E-03 1.28328788055604E-03 Reduced forces (fred) -2.67916142990747E-03 -2.67916142990747E-03 4.27822634045588E-03 6.85265762535332E-04 -2.96498158631191E-03 2.90216972845881E-02 -2.10814098021173E-03 4.73153334976641E-03 -9.96483853942058E-03 -2.96498158631191E-03 6.85265762535332E-04 2.90216972845881E-02 4.73153334976641E-03 -2.10814098021173E-03 -9.96483853942058E-03 5.46084032322824E-03 5.46084032322824E-03 9.23024037567491E-03 8.89021891043478E-04 8.89021891043478E-04 -1.02701669036208E-03 1.56067853712356E-03 -1.57938260337175E-02 -3.85301861059319E-02 1.02187701664516E-02 1.02187701664516E-02 2.64652046957600E-02 -1.57938260337175E-02 1.56067853712356E-03 -3.85301861059319E-02 Scale of Primitive Cell (acell) [bohr] 1.18497028978293E+01 1.18497028978293E+01 3.00245850441890E+01 Real space primitive translations (rprimd) [bohr] 1.02618427095201E+01 -5.92485144891464E+00 0.00000000000000E+00 1.02618427095201E+01 5.92485144891464E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00245850441890E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65098315490602E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18494422014978E+01 1.18494422014978E+01 3.00245850441890E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.17913009402266E-06 0.00000000000000E+00 -7.20388680546236E-07 0.00000000000000E+00 -3.54462736761304E-05 0.00000000000000E+00 -7.20388680546236E-07 0.00000000000000E+00 -5.44885483181385E-06 Total energy (etotal) [Ha]= -7.66761870292035E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.94015E-06 Relative =-5.13869E-08 --- Iteration: ( 49/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676223777601 -7.668E+01 9.267E-07 1.237E-02 5.408E-03 4.715E-03 ETOT 2 -76.676189422433 3.436E-05 1.354E-08 6.095E-04 4.265E-03 1.664E-03 ETOT 3 -76.676187961392 1.461E-06 1.020E-07 1.250E-04 1.178E-03 1.588E-03 ETOT 4 -76.676187976663 -1.527E-08 1.073E-08 3.781E-05 1.738E-04 1.415E-03 ETOT 5 -76.676188084848 -1.082E-07 2.069E-09 8.387E-06 9.530E-05 1.380E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.530E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.44714563E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78942197E-05 sigma(3 1)= -9.44578976E-07 sigma(3 3)= -8.53862522E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87851652 2 1.90363 0.88785706 3 1.20000 2.59415578 4 1.90363 0.88785706 5 1.20000 2.59415578 6 1.90363 0.89227578 7 1.20000 2.58646082 8 1.41465 4.66972505 9 1.50737 2.63534994 10 1.41465 4.66972505 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634436936754209 Compensation charge over fine fft grid = 1.634466050591742 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04144 0.00000 -0.00003 0.00013 0.00000 -0.00111 0.00209 0.04144 38.78426 0.00000 -0.00017 0.00001 0.00000 0.02366 -0.03890 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01257 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01286 0.00017 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01269 0.00000 0.00000 -0.01257 0.00000 0.00000 19.62222 0.00000 0.00000 -0.00111 0.02366 0.00000 -0.01286 0.00017 0.00000 19.53342 0.03849 0.00209 -0.03890 0.00000 0.00017 -0.01269 0.00000 0.03849 19.57542 Atom # 10 0.64685 -1.86350 -0.00201 0.00195 0.00080 0.01430 -0.01387 -0.00568 -1.86350 5.43823 0.00546 -0.00528 -0.00218 -0.03901 0.03777 0.01556 -0.00201 0.00546 -0.36411 0.00081 0.00152 1.26458 -0.00436 -0.00820 0.00195 -0.00528 0.00081 -0.36294 0.00032 -0.00436 1.25834 -0.00182 0.00080 -0.00218 0.00152 0.00032 -0.36224 -0.00820 -0.00182 1.25463 0.01430 -0.03901 1.26458 -0.00436 -0.00820 -1.85021 0.02254 0.04222 -0.01387 0.03777 -0.00436 1.25834 -0.00182 0.02254 -1.81846 0.00985 -0.00568 0.01556 -0.00820 -0.00182 1.25463 0.04222 0.00985 -1.79949 Augmentation waves occupancies Rhoij: Atom # 1 1.18406 -0.00148 0.00000 0.03744 -0.04291 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17941 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03744 -0.00001 0.00000 0.63685 0.23703 0.00000 -0.00060 -0.00036 -0.04291 0.00024 0.00000 0.23703 0.88927 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00472 0.03322 -0.00170 -0.00199 0.01027 0.00968 -0.00928 -0.00317 0.03322 0.00234 0.02839 -0.02603 -0.01082 0.00149 -0.00110 -0.00065 -0.00170 0.02839 1.87795 0.02372 0.01413 0.05182 -0.00597 -0.01335 -0.00199 -0.02603 0.02372 1.80867 0.06733 -0.00591 0.03555 0.00045 0.01027 -0.01082 0.01413 0.06733 1.81984 -0.01344 0.00044 0.03167 0.00968 0.00149 0.05182 -0.00591 -0.01344 0.00191 -0.00041 -0.00068 -0.00928 -0.00110 -0.00597 0.03555 0.00044 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01335 0.00045 0.03167 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74256293789828E+00 5.77315972805081E-15 3.60530496761512E-01 9.03856318461062E+00 -3.22079064325917E+00 3.02730267239600E-01 1.24154560712677E+01 -2.94770938081997E+00 -1.09134753934680E-01 9.03856318461063E+00 3.22079064325917E+00 3.02730267239600E-01 1.24154560712677E+01 2.94770938081996E+00 -1.09134753934680E-01 1.41294074542653E+01 -1.15463194561016E-14 -2.41315649012635E-01 1.75098863492717E+01 0.00000000000000E+00 -7.36996020815097E-01 7.87215727216027E+00 2.13498799186017E+00 3.34810577624730E+00 6.87531126770173E+00 -6.66133814775094E-15 2.54212345085942E+00 7.87215727216028E+00 -2.13498799186018E+00 3.34810577624730E+00 Reduced coordinates (xred) 1.82345880162579E-01 1.82345880162580E-01 1.20073504240020E-02 7.12170984004504E-01 1.68586286695376E-01 1.00823326607573E-02 8.53656151595159E-01 3.56160384559870E-01 -3.63469732991205E-03 1.68586286695375E-01 7.12170984004505E-01 1.00823326607573E-02 3.56160384559871E-01 8.53656151595159E-01 -3.63469732991207E-03 6.88415741077842E-01 6.88415741077840E-01 -8.03693886236453E-03 8.53120092002432E-01 8.53120092002432E-01 -2.45454117266417E-02 2.03383886674862E-01 5.63713672077977E-01 1.11507569188023E-01 3.34980254254536E-01 3.34980254254535E-01 8.46645911226030E-02 5.63713672077978E-01 2.03383886674861E-01 1.11507569188023E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38041E-03 6.38108E-04 (free atoms) -8.99391832566931E-05 -0.00000000000000E+00 -2.05845625310693E-04 2.26052552479611E-04 2.80660472918790E-04 -9.32318553215698E-04 1.83319775106019E-04 -1.21233228260368E-04 1.51739163290651E-04 2.26052552479611E-04 -2.80660472918790E-04 -9.32318553215698E-04 1.83319775106019E-04 1.21233228260368E-04 1.51739163290651E-04 -1.04984784533519E-03 -0.00000000000000E+00 -1.61380055724130E-04 -2.93234500773446E-04 -0.00000000000000E+00 -1.00035261996193E-04 6.95653325055205E-04 1.20017522870785E-03 1.38040945427230E-03 -7.77029775916343E-04 -0.00000000000000E+00 -7.32399185663487E-04 6.95653325055205E-04 -1.20017522870785E-03 1.38040945427230E-03 Reduced forces (fred) 9.22979596855237E-04 9.22979596855237E-04 6.18068290912033E-03 -6.56871061632520E-04 -3.98275065163676E-03 2.79936255094984E-02 -2.59959415673132E-03 -1.16295751421361E-03 -4.55609222580854E-03 -3.98275065163676E-03 -6.56871061632520E-04 2.79936255094984E-02 -1.16295751421361E-03 -2.59959415673132E-03 -4.55609222580854E-03 1.07738152155690E-02 1.07738152155690E-02 4.84556788992495E-03 3.00924971194667E-03 3.00924971194667E-03 3.00364038922874E-03 -2.78262002653459E-05 -1.42501292416455E-02 -4.14479205410916E-02 7.97408430175410E-03 7.97408430175410E-03 2.19908833265296E-02 -1.42501292416455E-02 -2.78262002653459E-05 -4.14479205410916E-02 Scale of Primitive Cell (acell) [bohr] 1.18501887900923E+01 1.18501887900923E+01 3.00258161901256E+01 Real space primitive translations (rprimd) [bohr] 1.02622634922199E+01 -5.92509439504614E+00 0.00000000000000E+00 1.02622634922199E+01 5.92509439504614E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00258161901256E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65143229457436E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18499280830711E+01 1.18499280830711E+01 3.00258161901256E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.44714563193824E-06 0.00000000000000E+00 -9.44578975913228E-07 0.00000000000000E+00 -3.78942197485962E-05 0.00000000000000E+00 -9.44578975913228E-07 0.00000000000000E+00 -8.53862522390003E-06 Total energy (etotal) [Ha]= -7.66761880848478E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.05564E-06 Relative =-1.37676E-08 --- Iteration: ( 50/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676225506815 -7.668E+01 9.880E-07 1.387E-02 6.557E-03 5.861E-03 ETOT 2 -76.676184956100 4.055E-05 1.069E-08 7.291E-04 5.463E-03 1.521E-03 ETOT 3 -76.676183512190 1.444E-06 9.768E-08 9.627E-05 1.270E-03 1.543E-03 ETOT 4 -76.676183665699 -1.535E-07 1.205E-08 3.489E-05 1.253E-04 1.662E-03 ETOT 5 -76.676183891268 -2.256E-07 2.059E-09 1.341E-05 8.248E-05 1.619E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.248E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.12138022E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.10816339E-05 sigma(3 1)= -1.21462126E-06 sigma(3 3)= -1.21087793E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87945019 2 1.90363 0.88757553 3 1.20000 2.59349720 4 1.90363 0.88757553 5 1.20000 2.59349720 6 1.90363 0.89173453 7 1.20000 2.58448182 8 1.41465 4.66733327 9 1.50737 2.63513571 10 1.41465 4.66733327 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634511787010531 Compensation charge over fine fft grid = 1.634529371686615 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04132 0.00000 -0.00003 0.00013 0.00000 -0.00113 0.00208 0.04132 38.78504 0.00000 -0.00017 0.00001 0.00000 0.02397 -0.03868 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01274 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01304 0.00017 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01287 0.00000 0.00000 -0.01274 0.00000 0.00000 19.62777 0.00000 0.00000 -0.00113 0.02397 0.00000 -0.01304 0.00017 0.00000 19.53911 0.03854 0.00208 -0.03868 0.00000 0.00017 -0.01287 0.00000 0.03854 19.58124 Atom # 10 0.64683 -1.86344 -0.00202 0.00195 0.00079 0.01432 -0.01387 -0.00564 -1.86344 5.43804 0.00547 -0.00528 -0.00216 -0.03905 0.03776 0.01546 -0.00202 0.00547 -0.36409 0.00081 0.00152 1.26445 -0.00437 -0.00819 0.00195 -0.00528 0.00081 -0.36291 0.00032 -0.00437 1.25817 -0.00183 0.00079 -0.00216 0.00152 0.00032 -0.36221 -0.00819 -0.00183 1.25447 0.01432 -0.03905 1.26445 -0.00437 -0.00819 -1.84951 0.02255 0.04215 -0.01387 0.03776 -0.00437 1.25817 -0.00183 0.02255 -1.81759 0.00992 -0.00564 0.01546 -0.00819 -0.00183 1.25447 0.04215 0.00992 -1.79862 Augmentation waves occupancies Rhoij: Atom # 1 1.18434 -0.00148 0.00000 0.03796 -0.04237 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17901 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03796 -0.00001 0.00000 0.63720 0.23751 0.00000 -0.00060 -0.00036 -0.04237 0.00024 0.00000 0.23751 0.89054 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00473 0.03323 -0.00172 -0.00207 0.01017 0.00970 -0.00928 -0.00316 0.03323 0.00234 0.02843 -0.02602 -0.01075 0.00149 -0.00110 -0.00065 -0.00172 0.02843 1.87791 0.02363 0.01394 0.05186 -0.00597 -0.01333 -0.00207 -0.02602 0.02363 1.80904 0.06740 -0.00592 0.03554 0.00043 0.01017 -0.01075 0.01394 0.06740 1.81990 -0.01342 0.00042 0.03166 0.00970 0.00149 0.05186 -0.00592 -0.01342 0.00191 -0.00041 -0.00068 -0.00928 -0.00110 -0.00597 0.03554 0.00042 -0.00041 0.00106 0.00010 -0.00316 -0.00065 -0.01333 0.00043 0.03166 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74430314752578E+00 1.55431223447522E-15 3.60396807932946E-01 9.03979935526575E+00 -3.22148555033113E+00 3.03689175139037E-01 1.24162985022710E+01 -2.94855231200885E+00 -1.07455041670372E-01 9.03979935526576E+00 3.22148555033114E+00 3.03689175139037E-01 1.24162985022710E+01 2.94855231200885E+00 -1.07455041670373E-01 1.41328439380954E+01 -9.76996261670138E-15 -2.41818492923687E-01 1.75130069116699E+01 0.00000000000000E+00 -7.38230634654225E-01 7.86937403315366E+00 2.13577737747948E+00 3.34717666943514E+00 6.87491305232419E+00 -5.32907051820075E-15 2.54115488330857E+00 7.86937403315368E+00 -2.13577737747949E+00 3.34717666943513E+00 Reduced coordinates (xred) 1.82418935136967E-01 1.82418935136967E-01 1.20021260718629E-02 7.12244047612541E-01 1.68577032982438E-01 1.01136183408065E-02 8.53713424350444E-01 3.56107395111614E-01 -3.57852491697163E-03 1.68577032982438E-01 7.12244047612542E-01 1.01136183408065E-02 3.56107395111615E-01 8.53713424350444E-01 -3.57852491697166E-03 6.88538892303072E-01 6.88538892303071E-01 -8.05316799342454E-03 8.53217259928385E-01 8.53217259928385E-01 -2.45849490123116E-02 2.03168601077768E-01 5.63608433132711E-01 1.11469456685180E-01 3.34939311469193E-01 3.34939311469192E-01 8.46268907111798E-02 5.63608433132713E-01 2.03168601077768E-01 1.11469456685179E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61866E-03 7.56308E-04 (free atoms) -3.76826411501995E-04 -0.00000000000000E+00 -2.66567615153777E-04 2.64654417561394E-04 3.16806764694849E-04 -9.54411238699278E-04 5.00621647588440E-04 2.87874352531498E-04 1.63742616850492E-05 2.64654417561394E-04 -3.16806764694849E-04 -9.54411238699278E-04 5.00621647588440E-04 -2.87874352531498E-04 1.63742616850492E-05 -1.59148541196661E-03 -0.00000000000000E+00 2.37958969522174E-05 -4.21439787282391E-04 -0.00000000000000E+00 -2.12907622727387E-04 9.25430019455488E-04 1.14108069718488E-03 1.61866007186770E-03 -9.91660558459651E-04 -0.00000000000000E+00 -9.05566848777990E-04 9.25430019455488E-04 -1.14108069718488E-03 1.61866007186770E-03 Reduced forces (fred) 3.86734062886171E-03 3.86734062886171E-03 8.00442496808467E-03 -8.38897329888464E-04 -4.59335874559894E-03 2.86588194310778E-02 -3.43204925502849E-03 -6.84363407454202E-03 -4.91682190989895E-04 -4.59335874559894E-03 -8.38897329888464E-04 2.86588194310778E-02 -6.84363407454202E-03 -3.43204925502849E-03 -4.91682190989895E-04 1.63332930125748E-02 1.63332930125748E-02 -7.14537178840799E-04 4.32520429096144E-03 4.32520429096144E-03 6.39313627903198E-03 -2.73617181941282E-03 -1.62590631437795E-02 -4.86047154926350E-02 1.01773364358522E-02 1.01773364358522E-02 2.71921324368183E-02 -1.62590631437795E-02 -2.73617181941282E-03 -4.86047154926350E-02 Scale of Primitive Cell (acell) [bohr] 1.18509509079669E+01 1.18509509079669E+01 3.00277472320376E+01 Real space primitive translations (rprimd) [bohr] 1.02629234862993E+01 -5.92547545398344E+00 0.00000000000000E+00 1.02629234862993E+01 5.92547545398344E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00277472320376E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65213684051289E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18506901841789E+01 1.18506901841789E+01 3.00277472320376E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.12138022471047E-05 0.00000000000000E+00 -1.21462125691913E-06 0.00000000000000E+00 -4.10816338708829E-05 0.00000000000000E+00 -1.21462125691913E-06 0.00000000000000E+00 -1.21087793056963E-05 Total energy (etotal) [Ha]= -7.66761838912676E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.19358E-06 Relative = 5.46921E-08 --- Iteration: ( 51/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676267378712 -7.668E+01 1.875E-06 3.108E-02 9.271E-03 8.768E-03 ETOT 2 -76.676170129477 9.725E-05 2.414E-08 1.837E-03 7.889E-03 2.565E-03 ETOT 3 -76.676166469169 3.660E-06 1.961E-07 3.020E-04 2.014E-03 2.121E-03 ETOT 4 -76.676166540895 -7.173E-08 4.497E-08 8.520E-05 3.753E-04 2.198E-03 ETOT 5 -76.676167069969 -5.291E-07 5.883E-09 4.218E-05 1.157E-04 2.314E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.157E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.86434639E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.80947193E-05 sigma(3 1)= -1.61308857E-06 sigma(3 3)= -1.91128116E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88011028 2 1.90363 0.88712598 3 1.20000 2.59438933 4 1.90363 0.88712598 5 1.20000 2.59438933 6 1.90363 0.89300919 7 1.20000 2.57787505 8 1.41465 4.66690162 9 1.50737 2.63887305 10 1.41465 4.66690162 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634705048381853 Compensation charge over fine fft grid = 1.634830928788315 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04111 0.00000 -0.00003 0.00014 0.00000 -0.00115 0.00207 0.04111 38.78669 0.00000 -0.00017 -0.00000 0.00000 0.02438 -0.03824 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01307 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01336 0.00017 0.00014 -0.00000 0.00000 -0.00003 0.07300 0.00000 0.00017 -0.01320 0.00000 0.00000 -0.01307 0.00000 0.00000 19.63822 0.00000 0.00000 -0.00115 0.02438 0.00000 -0.01336 0.00017 0.00000 19.54974 0.03858 0.00207 -0.03824 0.00000 0.00017 -0.01320 0.00000 0.03858 19.59198 Atom # 10 0.64680 -1.86332 -0.00202 0.00195 0.00079 0.01435 -0.01386 -0.00561 -1.86332 5.43764 0.00548 -0.00528 -0.00215 -0.03915 0.03773 0.01537 -0.00202 0.00548 -0.36404 0.00081 0.00152 1.26418 -0.00437 -0.00818 0.00195 -0.00528 0.00081 -0.36285 0.00033 -0.00437 1.25785 -0.00185 0.00079 -0.00215 0.00152 0.00033 -0.36215 -0.00818 -0.00185 1.25414 0.01435 -0.03915 1.26418 -0.00437 -0.00818 -1.84805 0.02254 0.04211 -0.01386 0.03773 -0.00437 1.25785 -0.00185 0.02254 -1.81585 0.01001 -0.00561 0.01537 -0.00818 -0.00185 1.25414 0.04211 0.01001 -1.79689 Augmentation waves occupancies Rhoij: Atom # 1 1.18465 -0.00148 0.00000 0.03863 -0.04152 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17840 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03863 -0.00001 0.00000 0.63755 0.23792 0.00000 -0.00060 -0.00036 -0.04152 0.00024 0.00000 0.23792 0.89184 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00477 0.03328 -0.00155 -0.00225 0.00996 0.00973 -0.00929 -0.00315 0.03328 0.00235 0.02849 -0.02599 -0.01068 0.00149 -0.00110 -0.00065 -0.00155 0.02849 1.87839 0.02329 0.01352 0.05195 -0.00598 -0.01332 -0.00225 -0.02599 0.02329 1.80957 0.06758 -0.00592 0.03554 0.00040 0.00996 -0.01068 0.01352 0.06758 1.82035 -0.01341 0.00039 0.03166 0.00973 0.00149 0.05195 -0.00592 -0.01341 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00598 0.03554 0.00039 -0.00041 0.00106 0.00010 -0.00315 -0.00065 -0.01332 0.00040 0.03166 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74590605226098E+00 -8.65973959207622E-15 3.60427801936559E-01 9.04191431412525E+00 -3.22299956726062E+00 3.04876599917116E-01 1.24180341865637E+01 -2.94891161446668E+00 -1.04703507726194E-01 9.04191431412527E+00 3.22299956726063E+00 3.04876599917116E-01 1.24180341865637E+01 2.94891161446668E+00 -1.04703507726195E-01 1.41384338482363E+01 1.77635683940025E-15 -2.41554369113523E-01 1.75177617374405E+01 0.00000000000000E+00 -7.41576939665213E-01 7.86563577221970E+00 2.13624536132654E+00 3.34551488825210E+00 6.87404662821304E+00 -1.11022302462516E-15 2.54066095014453E+00 7.86563577221973E+00 -2.13624536132655E+00 3.34551488825207E+00 Reduced coordinates (xred) 1.82476583648140E-01 1.82476583648139E-01 1.20018136446164E-02 7.12395029154746E-01 1.68533435500636E-01 1.01520252243293E-02 8.53732656992301E-01 3.56121739981813E-01 -3.48650126576146E-03 1.68533435500637E-01 7.12395029154748E-01 1.01520252243293E-02 3.56121739981813E-01 8.53732656992301E-01 -3.48650126576149E-03 6.88734066142466E-01 6.88734066142467E-01 -8.04347086314302E-03 8.53353306359836E-01 8.53353306359836E-01 -2.46936229258292E-02 2.02924253046133E-01 5.63402677694119E-01 1.11401634442059E-01 3.34859584584941E-01 3.34859584584941E-01 8.46009633384384E-02 5.63402677694121E-01 2.02924253046133E-01 1.11401634442058E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.31422E-03 1.03155E-03 (free atoms) -6.04823506896840E-04 -0.00000000000000E+00 -3.04918774397356E-04 2.98844106215769E-04 4.96118270329089E-04 -9.86494702247788E-04 8.28527917089570E-04 6.35662758259846E-04 -1.81429246158559E-04 2.98844106215769E-04 -4.96118270329089E-04 -9.86494702247788E-04 8.28527917089570E-04 -6.35662758259846E-04 -1.81429246158559E-04 -2.31421926886689E-03 -0.00000000000000E+00 3.01323512922979E-04 -4.66567813797493E-04 -0.00000000000000E+00 -3.68398822039515E-04 1.34325917106994E-03 1.41553519801446E-03 2.08018550303197E-03 -1.55565179918934E-03 -0.00000000000000E+00 -1.45252902573735E-03 1.34325917106994E-03 -1.41553519801446E-03 2.08018550303197E-03 Reduced forces (fred) 6.20795279520153E-03 6.20795279520153E-03 9.15704966594996E-03 -1.27291822676010E-04 -6.00742378727171E-03 2.96255322471802E-02 -4.73704519690767E-03 -1.22710973112703E-02 5.44852189312813E-03 -6.00742378727171E-03 -1.27291822676010E-04 2.96255322471802E-02 -1.22710973112703E-02 -4.73704519690767E-03 5.44852189312813E-03 2.37533161576040E-02 2.37533161576040E-02 -9.04907996828864E-03 4.78888623009362E-03 4.78888623009362E-03 1.10634260450529E-02 -5.39865178735607E-03 -2.21759693397492E-02 -6.24702824655523E-02 1.59673240623317E-02 1.59673240623317E-02 4.36210609077739E-02 -2.21759693397492E-02 -5.39865178735607E-03 -6.24702824655523E-02 Scale of Primitive Cell (acell) [bohr] 1.18522786123060E+01 1.18522786123060E+01 3.00311113477615E+01 Real space primitive translations (rprimd) [bohr] 1.02640732782570E+01 -5.92613930615299E+00 0.00000000000000E+00 1.02640732782570E+01 5.92613930615299E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00311113477615E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65336446382366E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18520178593082E+01 1.18520178593082E+01 3.00311113477615E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.86434638762628E-05 0.00000000000000E+00 -1.61308856614466E-06 0.00000000000000E+00 -4.80947193113599E-05 0.00000000000000E+00 -1.61308856614466E-06 0.00000000000000E+00 -1.91128116444222E-05 Total energy (etotal) [Ha]= -7.66761670699689E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.68213E-05 Relative = 2.19381E-07 --- Iteration: ( 52/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.685892721248 -7.669E+01 2.118E-04 3.512E+00 1.008E-01 9.943E-02 ETOT 2 -76.676703707392 9.189E-03 2.560E-06 2.372E-01 8.515E-02 2.483E-02 ETOT 3 -76.675992477662 7.112E-04 2.550E-05 4.547E-02 1.872E-02 8.687E-03 ETOT 4 -76.675809618662 1.829E-04 5.410E-06 1.138E-02 5.045E-03 9.299E-03 ETOT 5 -76.675755356422 5.426E-05 5.841E-07 5.181E-03 1.315E-03 1.061E-02 ETOT 6 -76.675628112938 1.272E-04 6.716E-07 2.268E-03 1.405E-03 1.053E-02 ETOT 7 -76.675565945303 6.217E-05 4.345E-07 1.463E-03 1.024E-03 1.038E-02 ETOT 8 -76.675502033208 6.391E-05 1.240E-07 1.018E-03 7.016E-04 1.036E-02 ETOT 9 -76.675425130300 7.690E-05 1.405E-07 5.629E-04 8.916E-04 1.034E-02 ETOT 10 -76.675390815481 3.431E-05 1.340E-07 3.182E-04 4.691E-04 1.034E-02 ETOT 11 -76.675380932847 9.883E-06 8.055E-08 1.426E-04 4.168E-04 1.034E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 4.168E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.58073753E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.99974510E-05 sigma(3 1)= -6.29091966E-06 sigma(3 3)= -4.57138984E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88111381 2 1.90363 0.89040865 3 1.20000 2.58847949 4 1.90363 0.89040865 5 1.20000 2.58847949 6 1.90363 0.88273575 7 1.20000 2.58379486 8 1.41465 4.67676401 9 1.50737 2.65712990 10 1.41465 4.67676401 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.638007645079498 Compensation charge over fine fft grid = 1.638042629697286 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.03988 0.00000 -0.00004 0.00014 0.00000 -0.00137 0.00191 0.03988 38.79470 0.00000 -0.00021 -0.00008 0.00000 0.02903 -0.03416 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01489 0.00000 0.00000 -0.00004 -0.00021 0.00000 0.07305 -0.00003 0.00000 -0.01520 0.00016 0.00014 -0.00008 0.00000 -0.00003 0.07301 0.00000 0.00016 -0.01504 0.00000 0.00000 -0.01489 0.00000 0.00000 19.69540 0.00000 0.00000 -0.00137 0.02903 0.00000 -0.01520 0.00016 0.00000 19.60921 0.03902 0.00191 -0.03416 0.00000 0.00016 -0.01504 0.00000 0.03902 19.65300 Atom # 10 0.64672 -1.86308 -0.00208 0.00194 0.00073 0.01479 -0.01374 -0.00522 -1.86308 5.43688 0.00564 -0.00523 -0.00200 -0.04031 0.03739 0.01426 -0.00208 0.00564 -0.36415 0.00080 0.00150 1.26473 -0.00433 -0.00808 0.00194 -0.00523 0.00080 -0.36282 0.00037 -0.00433 1.25766 -0.00208 0.00073 -0.00200 0.00150 0.00037 -0.36214 -0.00808 -0.00208 1.25401 0.01479 -0.04031 1.26473 -0.00433 -0.00808 -1.85062 0.02233 0.04154 -0.01374 0.03739 -0.00433 1.25766 -0.00208 0.02233 -1.81460 0.01119 -0.00522 0.01426 -0.00808 -0.00208 1.25401 0.04154 0.01119 -1.79596 Augmentation waves occupancies Rhoij: Atom # 1 1.18841 -0.00149 0.00000 0.04595 -0.03265 0.00000 -0.00009 0.00020 -0.00149 0.00000 0.00000 -0.00003 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16910 0.00000 0.00000 -0.00167 0.00000 0.00000 0.04595 -0.00003 0.00000 0.64149 0.24247 0.00000 -0.00060 -0.00037 -0.03265 0.00023 0.00000 0.24247 0.90704 0.00000 -0.00037 -0.00119 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00037 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00546 0.03384 0.00029 -0.00421 0.00750 0.01015 -0.00931 -0.00302 0.03384 0.00238 0.02926 -0.02563 -0.00982 0.00153 -0.00110 -0.00063 0.00029 0.02926 1.88396 0.01928 0.00882 0.05306 -0.00600 -0.01320 -0.00421 -0.02563 0.01928 1.81580 0.06971 -0.00593 0.03549 0.00008 0.00750 -0.00982 0.00882 0.06971 1.82538 -0.01326 0.00006 0.03166 0.01015 0.00153 0.05306 -0.00593 -0.01326 0.00197 -0.00042 -0.00068 -0.00931 -0.00110 -0.00600 0.03549 0.00006 -0.00042 0.00106 0.00008 -0.00302 -0.00063 -0.01320 0.00008 0.03166 -0.00068 0.00008 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.77004730143045E+00 0.00000000000000E+00 3.58775215079123E-01 9.06496654939344E+00 -3.24210533562012E+00 3.20475930729365E-01 1.24337863996072E+01 -2.95809376394929E+00 -7.94530770149761E-02 9.06496654939344E+00 3.24210533562012E+00 3.20475930729365E-01 1.24337863996072E+01 2.95809376394929E+00 -7.94530770149761E-02 1.41929712541425E+01 0.00000000000000E+00 -2.50878143764665E-01 1.75642870509444E+01 0.00000000000000E+00 -7.71293380379981E-01 7.82614063180721E+00 2.14292343271781E+00 3.33027217842377E+00 6.86987155139612E+00 0.00000000000000E+00 2.54082005068289E+00 7.82614063180721E+00 -2.14292343271781E+00 3.33027217842377E+00 Reduced coordinates (xred) 1.83435131868514E-01 1.83435131868514E-01 1.19326385566877E-02 7.14283207956949E-01 1.67845424084740E-01 1.06588283883217E-02 8.54262007875185E-01 3.55692703818482E-01 -2.64255949237545E-03 1.67845424084740E-01 7.14283207956949E-01 1.06588283883217E-02 3.55692703818482E-01 8.54262007875185E-01 -2.64255949237545E-03 6.90572118981589E-01 6.90572118981589E-01 -8.34404965977450E-03 8.54606601393023E-01 8.54606601393023E-01 -2.56527339192325E-02 2.00199527518347E-01 5.61376667174165E-01 1.10762763229784E-01 3.34259942434132E-01 3.34259942434132E-01 8.45060807661910E-02 5.61376667174165E-01 2.00199527518347E-01 1.10762763229784E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03401E-02 4.48297E-03 (free atoms) -3.32440638917326E-03 -0.00000000000000E+00 -1.55274079168330E-03 -1.29884617684873E-05 2.80719629763090E-03 -2.34612402196351E-03 5.03006882580350E-03 4.92248551147897E-03 -9.89794114517074E-04 -1.29884617684873E-05 -2.80719629763090E-03 -2.34612402196351E-03 5.03006882580350E-03 -4.92248551147897E-03 -9.89794114517074E-04 -1.03400639944301E-02 -0.00000000000000E+00 1.89054899674377E-03 -8.12369055025216E-04 -0.00000000000000E+00 7.51285288332865E-04 6.47008941635924E-03 4.61347444135000E-03 6.70943599959111E-03 -8.49750012215993E-03 -0.00000000000000E+00 -7.83612921961438E-03 6.47008941635924E-03 -4.61347444135000E-03 6.70943599959111E-03 Reduced forces (fred) 3.41624017403181E-02 3.41624017403181E-02 4.66858112605852E-02 1.67890303676878E-02 -1.65220852370510E-02 7.05402368959296E-02 -2.24842832988612E-02 -8.08961172250855E-02 2.97598552602507E-02 -1.65220852370510E-02 1.67890303676878E-02 7.05402368959296E-02 -8.08961172250855E-02 -2.24842832988612E-02 2.97598552602507E-02 1.06256991127420E-01 1.06256991127420E-01 -5.68425935053753E-02 8.34810031335421E-03 8.34810031335421E-03 -2.25886789101090E-02 -3.91156957041053E-02 -9.38607025228354E-02 -2.01730684490045E-01 8.73223604391588E-02 8.73223604391588E-02 2.35606645822627E-01 -9.38607025228354E-02 -3.91156957041053E-02 -2.01730684490045E-01 Scale of Primitive Cell (acell) [bohr] 1.18663292741057E+01 1.18663292741057E+01 3.00667126867800E+01 Real space primitive translations (rprimd) [bohr] 1.02762411513756E+01 -5.93316463705287E+00 0.00000000000000E+00 1.02762411513756E+01 5.93316463705287E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00667126867800E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66637286523430E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18660682119900E+01 1.18660682119900E+01 3.00667126867800E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.58073753351573E-05 0.00000000000000E+00 -6.29091965878311E-06 0.00000000000000E+00 -6.99974509706050E-05 0.00000000000000E+00 -6.29091965878311E-06 0.00000000000000E+00 -4.57138983722872E-05 Total energy (etotal) [Ha]= -7.66753809328467E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.86137E-04 Relative = 1.02527E-05 --- Iteration: ( 53/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.689546891210 -7.669E+01 2.236E-02 5.272E+00 1.015E-01 1.080E-01 ETOT 2 -76.678054631913 1.149E-02 1.038E-05 1.262E+00 9.451E-02 2.720E-02 ETOT 3 -76.676255004675 1.800E-03 7.409E-05 7.212E-02 2.401E-02 1.451E-02 ETOT 4 -76.675967452481 2.876E-04 7.547E-06 2.038E-02 8.249E-03 6.659E-03 ETOT 5 -76.675932746106 3.471E-05 1.061E-06 6.362E-03 1.874E-03 5.947E-03 ETOT 6 -76.675881622143 5.112E-05 5.802E-07 2.899E-03 8.640E-04 5.083E-03 ETOT 7 -76.675853954623 2.767E-05 6.094E-07 1.759E-03 1.720E-03 3.363E-03 ETOT 8 -76.675857834858 -3.880E-06 1.837E-07 1.220E-03 7.156E-04 2.647E-03 ETOT 9 -76.675889041368 -3.121E-05 1.471E-07 7.433E-04 7.168E-04 2.401E-03 ETOT 10 -76.675935624903 -4.658E-05 1.580E-07 4.337E-04 6.499E-04 2.496E-03 ETOT 11 -76.676000965477 -6.534E-05 1.516E-07 2.400E-04 4.375E-04 2.580E-03 ETOT 12 -76.676050821782 -4.986E-05 1.584E-07 1.317E-04 2.279E-04 2.541E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.279E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.71670662E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.90849033E-06 sigma(3 1)= -1.73253736E-06 sigma(3 3)= 3.36067712E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87997222 2 1.90363 0.88734784 3 1.20000 2.59416319 4 1.90363 0.88734784 5 1.20000 2.59416319 6 1.90363 0.89274363 7 1.20000 2.57708199 8 1.41465 4.66731724 9 1.50737 2.63813446 10 1.41465 4.66731724 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635193477218968 Compensation charge over fine fft grid = 1.635151549216944 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04233 0.00000 -0.00003 0.00014 0.00000 -0.00116 0.00206 0.04233 38.77562 0.00000 -0.00017 -0.00000 0.00000 0.02454 -0.03811 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01127 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01157 0.00017 0.00014 -0.00000 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01140 0.00000 0.00000 -0.01127 0.00000 0.00000 19.57779 0.00000 0.00000 -0.00116 0.02454 0.00000 -0.01157 0.00017 0.00000 19.48945 0.03860 0.00206 -0.03811 0.00000 0.00017 -0.01140 0.00000 0.03860 19.53179 Atom # 10 0.64718 -1.86459 -0.00202 0.00195 0.00079 0.01438 -0.01387 -0.00560 -1.86459 5.44182 0.00549 -0.00528 -0.00215 -0.03923 0.03776 0.01535 -0.00202 0.00549 -0.36477 0.00081 0.00152 1.26809 -0.00436 -0.00818 0.00195 -0.00528 0.00081 -0.36356 0.00033 -0.00436 1.26170 -0.00186 0.00079 -0.00215 0.00152 0.00033 -0.36287 -0.00818 -0.00186 1.25801 0.01438 -0.03923 1.26809 -0.00436 -0.00818 -1.86869 0.02251 0.04211 -0.01387 0.03776 -0.00436 1.26170 -0.00186 0.02251 -1.83621 0.01007 -0.00560 0.01535 -0.00818 -0.00186 1.25801 0.04211 0.01007 -1.81729 Augmentation waves occupancies Rhoij: Atom # 1 1.18511 -0.00148 0.00000 0.03880 -0.04122 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17773 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03880 -0.00001 0.00000 0.63780 0.23802 0.00000 -0.00060 -0.00036 -0.04122 0.00024 0.00000 0.23802 0.89253 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00496 0.03333 -0.00145 -0.00221 0.00986 0.00976 -0.00929 -0.00314 0.03333 0.00235 0.02854 -0.02599 -0.01065 0.00150 -0.00110 -0.00065 -0.00145 0.02854 1.87885 0.02301 0.01330 0.05203 -0.00597 -0.01332 -0.00221 -0.02599 0.02301 1.80997 0.06777 -0.00592 0.03554 0.00039 0.00986 -0.01065 0.01330 0.06777 1.82081 -0.01341 0.00038 0.03167 0.00976 0.00150 0.05203 -0.00592 -0.01341 0.00192 -0.00041 -0.00068 -0.00929 -0.00110 -0.00597 0.03554 0.00038 -0.00041 0.00106 0.00010 -0.00314 -0.00065 -0.01332 0.00039 0.03167 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74759983973096E+00 0.00000000000000E+00 3.60192375243315E-01 9.04251514601613E+00 -3.22423126663503E+00 3.05813231775389E-01 1.24178227683072E+01 -2.94999039956255E+00 -1.05469951572554E-01 9.04251514601613E+00 3.22423126663503E+00 3.05813231775389E-01 1.24178227683072E+01 2.94999039956255E+00 -1.05469951572554E-01 1.41383142957082E+01 0.00000000000000E+00 -2.43993086104949E-01 1.75175368359237E+01 0.00000000000000E+00 -7.41369842642316E-01 7.86518178240470E+00 2.13649035109085E+00 3.34581589120616E+00 6.87527784113172E+00 0.00000000000000E+00 2.54240443992972E+00 7.86518178240470E+00 -2.13649035109085E+00 3.34581589120616E+00 Reduced coordinates (xred) 1.82554660123458E-01 1.82554660123458E-01 1.19936829069678E-02 7.12510912765740E-01 1.68454691748056E-01 1.01829666110822E-02 8.53792639743256E-01 3.56011774756028E-01 -3.51193762644185E-03 1.68454691748056E-01 7.12510912765740E-01 1.01829666110822E-02 3.56011774756028E-01 8.53792639743256E-01 -3.51193762644185E-03 6.88711514396085E-01 6.88711514396085E-01 -8.12447988178104E-03 8.53321624517891E-01 8.53321624517891E-01 -2.46861272491790E-02 2.02876539690301E-01 5.63387548526322E-01 1.11408951500189E-01 3.34911426837997E-01 3.34911426837997E-01 8.46569632496682E-02 5.63387548526322E-01 2.02876539690301E-01 1.11408951500189E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.54051E-03 1.12094E-03 (free atoms) -6.29922225820928E-04 -0.00000000000000E+00 -4.90617897027836E-04 1.05624952130247E-04 6.39476413194738E-04 -1.05171558948972E-03 1.04335795087044E-03 8.34524227280093E-04 3.48905754304741E-04 1.05624952130247E-04 -6.39476413194738E-04 -1.05171558948972E-03 1.04335795087044E-03 -8.34524227280093E-04 3.48905754304741E-04 -2.54051286809109E-03 -0.00000000000000E+00 -2.68896883246095E-04 -3.95569537709561E-04 -0.00000000000000E+00 6.24442075899816E-04 1.66674189042316E-03 1.57099059669429E-03 1.63675212391156E-03 -2.06544495522613E-03 -0.00000000000000E+00 -1.73281187307906E-03 1.66674189042316E-03 -1.57099059669429E-03 1.63675212391156E-03 Reduced forces (fred) 6.46572492570988E-03 6.46572492570988E-03 1.47341585598092E-02 2.70554977162225E-03 -4.87388693380264E-03 3.15849551132161E-02 -5.76373562824798E-03 -1.56549895186192E-02 -1.04782820551371E-02 -4.87388693380264E-03 2.70554977162225E-03 3.15849551132161E-02 -1.56549895186192E-02 -5.76373562824798E-03 -1.04782820551371E-02 2.60766435950029E-02 2.60766435950029E-02 8.07546837974742E-03 4.06025333760382E-03 4.06025333760382E-03 -1.87531449901476E-02 -7.79784116945298E-03 -2.64181116700883E-02 -4.91546791564540E-02 2.12003932902722E-02 2.12003932902722E-02 5.20395302473410E-02 -2.64181116700883E-02 -7.79784116945298E-03 -4.91546791564540E-02 Scale of Primitive Cell (acell) [bohr] 1.18525664888233E+01 1.18525664888233E+01 3.00318407646129E+01 Real space primitive translations (rprimd) [bohr] 1.02643225793210E+01 -5.92628324441166E+00 0.00000000000000E+00 1.02643225793210E+01 5.92628324441166E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00318407646129E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65363067678184E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18523057294922E+01 1.18523057294922E+01 3.00318407646129E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.71670661671954E-05 0.00000000000000E+00 -1.73253736331129E-06 0.00000000000000E+00 7.90849032582178E-06 0.00000000000000E+00 -1.73253736331129E-06 0.00000000000000E+00 3.36067712465863E-05 Total energy (etotal) [Ha]= -7.66760508217816E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.69889E-04 Relative =-8.73665E-06 --- Iteration: ( 54/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.715247279145 -7.672E+01 9.258E+01 1.644E+01 1.694E-01 1.690E-01 ETOT 2 -76.679451172076 3.580E-02 1.096E-03 3.115E+00 1.571E-01 3.698E-02 ETOT 3 -76.675016689853 4.434E-03 2.950E-04 2.957E-01 4.197E-02 1.127E-02 ETOT 4 -76.674288371492 7.283E-04 2.204E-05 5.138E-02 1.582E-02 1.280E-02 ETOT 5 -76.674238558360 4.981E-05 4.823E-06 1.298E-02 2.774E-03 1.370E-02 ETOT 6 -76.674154339875 8.422E-05 3.361E-06 5.324E-03 8.582E-04 1.430E-02 ETOT 7 -76.674100816925 5.352E-05 9.869E-07 2.910E-03 1.144E-03 1.385E-02 ETOT 8 -76.674089861716 1.096E-05 8.734E-07 1.992E-03 5.938E-04 1.385E-02 ETOT 9 -76.674100471191 -1.061E-05 3.467E-07 1.226E-03 8.999E-04 1.398E-02 ETOT 10 -76.674133840880 -3.337E-05 2.856E-07 7.729E-04 5.179E-04 1.388E-02 ETOT 11 -76.674205695402 -7.185E-05 1.487E-07 4.139E-04 6.199E-04 1.374E-02 ETOT 12 -76.674260847685 -5.515E-05 1.348E-07 2.501E-04 3.530E-04 1.380E-02 ETOT 13 -76.674297759431 -3.691E-05 6.722E-08 1.751E-04 9.490E-05 1.384E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 9.490E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.08513016E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.08371913E-06 sigma(3 1)= 4.63328732E-06 sigma(3 3)= 4.99967012E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87468788 2 1.90363 0.87799459 3 1.20000 2.58917846 4 1.90363 0.87799459 5 1.20000 2.58917846 6 1.90363 0.91659787 7 1.20000 2.58731838 8 1.41465 4.65362848 9 1.50737 2.60461272 10 1.41465 4.65362848 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.627082801286125 Compensation charge over fine fft grid = 1.627048094690977 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33808 0.04395 0.00000 -0.00002 0.00011 0.00000 -0.00076 0.00218 0.04395 38.76809 0.00000 -0.00013 0.00013 0.00000 0.01646 -0.04231 0.00000 0.00000 0.07293 0.00000 0.00000 -0.00883 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.07299 -0.00003 0.00000 -0.00911 0.00019 0.00011 0.00013 0.00000 -0.00003 0.07296 0.00000 0.00019 -0.00896 0.00000 0.00000 -0.00883 0.00000 0.00000 19.50494 0.00000 0.00000 -0.00076 0.01646 0.00000 -0.00911 0.00019 0.00000 19.41350 0.03815 0.00218 -0.04231 0.00000 0.00019 -0.00896 0.00000 0.03815 19.45195 Atom # 10 0.64709 -1.86428 -0.00189 0.00197 0.00087 0.01346 -0.01401 -0.00623 -1.86428 5.44078 0.00514 -0.00534 -0.00239 -0.03673 0.03821 0.01712 -0.00189 0.00514 -0.36414 0.00080 0.00155 1.26480 -0.00436 -0.00837 0.00197 -0.00534 0.00080 -0.36317 0.00025 -0.00436 1.25970 -0.00142 0.00087 -0.00239 0.00155 0.00025 -0.36248 -0.00837 -0.00142 1.25600 0.01346 -0.03673 1.26480 -0.00436 -0.00837 -1.85195 0.02256 0.04321 -0.01401 0.03821 -0.00436 1.25970 -0.00142 0.02256 -1.82615 0.00774 -0.00623 0.01712 -0.00837 -0.00142 1.25600 0.04321 0.00774 -1.80717 Augmentation waves occupancies Rhoij: Atom # 1 1.17789 -0.00145 0.00000 0.02710 -0.05282 0.00000 -0.00004 0.00022 -0.00145 0.00000 0.00000 0.00002 0.00024 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.18861 0.00000 0.00000 -0.00168 0.00000 0.00000 0.02710 0.00002 0.00000 0.63348 0.23120 0.00000 -0.00059 -0.00036 -0.05282 0.00024 0.00000 0.23120 0.86149 0.00000 -0.00036 -0.00113 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00113 0.00000 0.00000 0.00000 Atom # 10 2.00296 0.03221 -0.00369 0.00249 0.01398 0.00894 -0.00915 -0.00334 0.03221 0.00229 0.02679 -0.02654 -0.01206 0.00142 -0.00109 -0.00067 -0.00369 0.02679 1.86782 0.02879 0.02296 0.04982 -0.00588 -0.01353 0.00249 -0.02654 0.02879 1.79631 0.06282 -0.00586 0.03544 0.00100 0.01398 -0.01206 0.02296 0.06282 1.81084 -0.01366 0.00101 0.03175 0.00894 0.00142 0.04982 -0.00586 -0.01366 0.00181 -0.00040 -0.00068 -0.00915 -0.00109 -0.00588 0.03544 0.00101 -0.00040 0.00104 0.00012 -0.00334 -0.00067 -0.01353 0.00100 0.03175 -0.00068 0.00012 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.69617898405933E+00 0.00000000000000E+00 3.66160390862989E-01 9.01760689473532E+00 -3.20778988626259E+00 2.95005063230795E-01 1.24020534022508E+01 -2.92476491286439E+00 -1.71507202720090E-01 9.01760689473532E+00 3.20778988626259E+00 2.95005063230795E-01 1.24020534022508E+01 2.92476491286439E+00 -1.71507202720090E-01 1.40571299003491E+01 0.00000000000000E+00 -2.01487955808231E-01 1.74462267979333E+01 0.00000000000000E+00 -7.35058030165558E-01 7.92710678999362E+00 2.12131600168664E+00 3.38404640445655E+00 6.86705561529544E+00 0.00000000000000E+00 2.54970604082270E+00 7.92710678999362E+00 -2.12131600168664E+00 3.38404640445655E+00 Reduced coordinates (xred) 1.80352962992023E-01 1.80352962992023E-01 1.22129333405473E-02 7.11105639941276E-01 1.68912416314575E-01 9.83961472148905E-03 8.52328797712487E-01 3.57973564769277E-01 -5.72046044987962E-03 1.68912416314575E-01 7.11105639941276E-01 9.83961472148905E-03 3.57973564769277E-01 8.52328797712487E-01 -5.72046044987962E-03 6.85909702864927E-01 6.85909702864927E-01 -6.72044009842081E-03 8.51278769131056E-01 8.51278769131056E-01 -2.45171650125453E-02 2.07522118383689E-01 5.66075266210165E-01 1.12871665505763E-01 3.35074094785682E-01 3.35074094785682E-01 8.50430322110135E-02 5.66075266210165E-01 2.07522118383689E-01 1.12871665505763E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38440E-02 5.98527E-03 (free atoms) 4.86623211842546E-03 -0.00000000000000E+00 6.99083287195890E-04 -1.47961463367025E-03 -1.93321245542648E-03 8.83158715382372E-04 -8.41919905009717E-03 -1.10736558746248E-02 3.17230032175448E-03 -1.47961463367025E-03 1.93321245542648E-03 8.83158715382372E-04 -8.41919905009717E-03 1.10736558746248E-02 3.17230032175448E-03 1.38440431450160E-02 -0.00000000000000E+00 -4.96688326866651E-03 3.01452342788917E-03 -0.00000000000000E+00 3.31506233086042E-03 -6.52909593437618E-03 -7.98613725448422E-04 -7.64689504227567E-03 1.11310205449566E-02 -0.00000000000000E+00 8.13560966088782E-03 -6.52909593437618E-03 7.98613725448422E-04 -7.64689504227567E-03 Reduced forces (fred) -4.98646226523993E-02 -4.98646226523993E-02 -2.09594699772560E-02 3.72420712507074E-03 2.65992232347650E-02 -2.64783022555966E-02 2.07568068701424E-02 1.51787442336109E-01 -9.51098882929259E-02 2.65992232347650E-02 3.72420712507074E-03 -2.64783022555966E-02 1.51787442336109E-01 2.07568068701424E-02 -9.51098882929259E-02 -1.41860883453526E-01 -1.41860883453526E-01 1.48913931511254E-01 -3.08900335105980E-02 -3.08900335105980E-02 -9.93900879466051E-02 6.21792488551645E-02 7.16289613188810E-02 2.29264338017129E-01 -1.14060350123610E-01 -1.14060350123610E-01 -2.43916668524606E-01 7.16289613188810E-02 6.21792488551645E-02 2.29264338017129E-01 Scale of Primitive Cell (acell) [bohr] 1.18326446974230E+01 1.18326446974230E+01 2.99813632526205E+01 Real space primitive translations (rprimd) [bohr] 1.02470703079683E+01 -5.91632234871150E+00 0.00000000000000E+00 1.02470703079683E+01 5.91632234871150E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99813632526205E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63523855976954E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18323843763761E+01 1.18323843763761E+01 2.99813632526205E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.08513016148469E-05 0.00000000000000E+00 4.63328731678418E-06 0.00000000000000E+00 8.08371912563399E-06 0.00000000000000E+00 4.63328731678418E-06 0.00000000000000E+00 4.99967011875066E-05 Total energy (etotal) [Ha]= -7.66742977594311E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.75306E-03 Relative = 2.28635E-05 --- Iteration: ( 55/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.695185844839 -7.670E+01 3.862E-04 6.660E+00 1.237E-01 1.303E-01 ETOT 2 -76.678275923415 1.691E-02 5.478E-06 4.969E-01 1.055E-01 2.476E-02 ETOT 3 -76.677134850055 1.141E-03 4.468E-05 1.051E-01 2.163E-02 4.979E-03 ETOT 4 -76.676797807984 3.370E-04 8.443E-06 2.869E-02 7.247E-03 4.231E-03 ETOT 5 -76.676736839982 6.097E-05 1.020E-06 9.163E-03 2.050E-03 3.681E-03 ETOT 6 -76.676524701875 2.121E-04 7.906E-07 3.365E-03 1.448E-03 2.426E-03 ETOT 7 -76.676423046894 1.017E-04 3.399E-07 2.131E-03 7.784E-04 2.462E-03 ETOT 8 -76.676332117693 9.093E-05 2.051E-07 1.536E-03 3.812E-04 2.281E-03 ETOT 9 -76.676202416158 1.297E-04 1.332E-07 9.424E-04 6.328E-04 2.276E-03 ETOT 10 -76.676118953397 8.346E-05 7.636E-08 5.651E-04 4.557E-04 2.281E-03 ETOT 11 -76.676064851516 5.410E-05 5.053E-08 2.812E-04 4.798E-04 2.287E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 4.798E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.92513378E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.19655607E-05 sigma(3 1)= -7.36786781E-07 sigma(3 3)= -5.71475573E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87738724 2 1.90363 0.88427909 3 1.20000 2.58498455 4 1.90363 0.88427909 5 1.20000 2.58498455 6 1.90363 0.89531918 7 1.20000 2.57076984 8 1.41465 4.66629057 9 1.50737 2.62993102 10 1.41465 4.66629057 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632941032912603 Compensation charge over fine fft grid = 1.632996797182858 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04047 0.00000 -0.00003 0.00013 0.00000 -0.00107 0.00206 0.04047 38.79451 0.00000 -0.00017 0.00003 0.00000 0.02276 -0.03856 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01398 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01427 0.00018 0.00013 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01411 0.00000 0.00000 -0.01398 0.00000 0.00000 19.67121 0.00000 0.00000 -0.00107 0.02276 0.00000 -0.01427 0.00018 0.00000 19.58230 0.03862 0.00206 -0.03856 0.00000 0.00018 -0.01411 0.00000 0.03862 19.62350 Atom # 10 0.64648 -1.86230 -0.00199 0.00195 0.00080 0.01415 -0.01389 -0.00571 -1.86230 5.43426 0.00540 -0.00529 -0.00219 -0.03860 0.03783 0.01565 -0.00199 0.00540 -0.36340 0.00081 0.00153 1.26073 -0.00437 -0.00822 0.00195 -0.00529 0.00081 -0.36224 0.00031 -0.00437 1.25461 -0.00176 0.00080 -0.00219 0.00153 0.00031 -0.36156 -0.00822 -0.00176 1.25093 0.01415 -0.03860 1.26073 -0.00437 -0.00822 -1.82995 0.02256 0.04233 -0.01389 0.03783 -0.00437 1.25461 -0.00176 0.02256 -1.79885 0.00952 -0.00571 0.01565 -0.00822 -0.00176 1.25093 0.04233 0.00952 -1.78003 Augmentation waves occupancies Rhoij: Atom # 1 1.18268 -0.00147 0.00000 0.03655 -0.04326 0.00000 -0.00006 0.00021 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17920 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03655 -0.00001 0.00000 0.63709 0.23711 0.00000 -0.00060 -0.00036 -0.04326 0.00024 0.00000 0.23711 0.88411 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00417 0.03310 -0.00170 -0.00129 0.01054 0.00957 -0.00926 -0.00318 0.03310 0.00233 0.02809 -0.02611 -0.01090 0.00148 -0.00110 -0.00065 -0.00170 0.02809 1.87628 0.02403 0.01525 0.05154 -0.00598 -0.01337 -0.00129 -0.02611 0.02403 1.80730 0.06647 -0.00593 0.03553 0.00053 0.01054 -0.01090 0.01525 0.06647 1.81888 -0.01347 0.00052 0.03170 0.00957 0.00148 0.05154 -0.00593 -0.01347 0.00189 -0.00041 -0.00068 -0.00926 -0.00110 -0.00598 0.03553 0.00052 -0.00041 0.00105 0.00010 -0.00318 -0.00065 -0.01337 0.00053 0.03170 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.73382197623307E+00 0.00000000000000E+00 3.62959908744451E-01 9.04103727623281E+00 -3.22424820550577E+00 3.08432993603464E-01 1.24185624085380E+01 -2.94201174063308E+00 -1.24509624413545E-01 9.04103727623281E+00 3.22424820550577E+00 3.08432993603464E-01 1.24185624085380E+01 2.94201174063308E+00 -1.24509624413545E-01 1.41293035036323E+01 0.00000000000000E+00 -2.23361418597224E-01 1.75094709054853E+01 0.00000000000000E+00 -7.53462140255413E-01 7.87465523808517E+00 2.13272961744905E+00 3.35551048192585E+00 6.87018746350285E+00 0.00000000000000E+00 2.54289903952513E+00 7.87465523808517E+00 -2.13272961744905E+00 3.35551048192585E+00 Reduced coordinates (xred) 1.81916805680780E-01 1.81916805680780E-01 1.20880488515242E-02 7.12570782544060E-01 1.68412098697874E-01 1.02720796547410E-02 8.53311703587558E-01 3.56786270493056E-01 -4.14667952612789E-03 1.68412098697874E-01 7.12570782544060E-01 1.02720796547410E-02 3.56786270493056E-01 8.53311703587558E-01 -4.14667952612789E-03 6.88398583605797E-01 6.88398583605797E-01 -7.43884840859924E-03 8.53084864935082E-01 8.53084864935082E-01 -2.50933696525530E-02 2.03692591969442E-01 5.63634900272226E-01 1.11752217394013E-01 3.34724731319264E-01 3.34724731319264E-01 8.46889341597115E-02 5.63634900272226E-01 2.03692591969442E-01 1.11752217394013E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28705E-03 1.06809E-03 (free atoms) 6.71602642631564E-04 -0.00000000000000E+00 -3.55599869924395E-04 -2.02904335778478E-04 2.76587930682788E-04 -1.45438820818784E-03 -1.41270237190067E-03 -2.28704711545736E-03 1.03002829011034E-03 -2.02904335778478E-04 -2.76587930682788E-04 -1.45438820818784E-03 -1.41270237190067E-03 2.28704711545736E-03 1.03002829011034E-03 9.96957865157821E-04 -0.00000000000000E+00 -1.45392265153345E-03 5.99978901336809E-04 -0.00000000000000E+00 1.34292429531241E-03 2.42336999041358E-04 1.68420404418881E-03 7.89611392333186E-04 4.78000008149391E-04 -0.00000000000000E+00 -2.63904722365928E-04 2.42336999041358E-04 -1.68420404418881E-03 7.89611392333186E-04 Reduced forces (fred) -6.89228435209622E-03 -6.89228435209622E-03 1.06773638924385E-02 3.72113272151125E-03 4.43455949488589E-04 4.36699601239868E-02 9.46570559186666E-04 2.80489867360270E-02 -3.09279833970486E-02 4.43455949488589E-04 3.72113272151125E-03 4.36699601239868E-02 2.80489867360270E-02 9.46570559186666E-04 -3.09279833970486E-02 -1.02312240267584E-02 -1.02312240267584E-02 4.36559811598984E-02 -6.15724973485568E-03 -6.15724973485568E-03 -4.03231063726084E-02 7.49227341513691E-03 -1.24662130645763E-02 -2.37091430076985E-02 -4.90544820306381E-03 -4.90544820306381E-03 7.92409388179210E-03 -1.24662130645763E-02 7.49227341513691E-03 -2.37091430076985E-02 Scale of Primitive Cell (acell) [bohr] 1.18503969566978E+01 1.18503969566978E+01 3.00263436392951E+01 Real space primitive translations (rprimd) [bohr] 1.02624437645003E+01 -5.92519847834891E+00 0.00000000000000E+00 1.02624437645003E+01 5.92519847834891E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00263436392951E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65162472685509E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18501362450969E+01 1.18501362450969E+01 3.00263436392951E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.92513378003289E-05 0.00000000000000E+00 -7.36786780644348E-07 0.00000000000000E+00 -9.19655607236648E-05 0.00000000000000E+00 -7.36786780644348E-07 0.00000000000000E+00 -5.71475572728544E-05 Total energy (etotal) [Ha]= -7.66760648515162E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.76709E-03 Relative =-2.30465E-05 --- Iteration: ( 56/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.691478087464 -7.669E+01 5.445E-05 3.774E+00 1.617E-01 1.627E-01 ETOT 2 -76.677113671835 1.436E-02 8.527E-06 1.965E-01 1.219E-01 4.079E-02 ETOT 3 -76.676083351429 1.030E-03 3.690E-05 2.916E-02 2.881E-02 1.367E-02 ETOT 4 -76.675947206672 1.361E-04 1.077E-05 1.407E-02 7.222E-03 7.588E-03 ETOT 5 -76.675921398639 2.581E-05 2.092E-06 3.577E-03 1.951E-03 6.647E-03 ETOT 6 -76.675865484267 5.591E-05 2.671E-06 1.849E-03 2.794E-03 5.919E-03 ETOT 7 -76.675856896170 8.588E-06 1.505E-06 1.057E-03 1.220E-03 5.650E-03 ETOT 8 -76.675856301028 5.951E-07 6.678E-07 3.547E-04 9.385E-04 5.635E-03 ETOT 9 -76.675867283111 -1.098E-05 3.872E-07 1.822E-04 1.024E-03 5.303E-03 ETOT 10 -76.675880225078 -1.294E-05 6.519E-07 7.878E-05 3.999E-04 5.053E-03 ETOT 11 -76.675899130188 -1.891E-05 1.538E-07 4.394E-05 2.383E-04 5.148E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.383E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.26475367E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.04550681E-05 sigma(3 1)= -2.11607933E-06 sigma(3 3)= -5.88878318E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87904636 2 1.90363 0.89264550 3 1.20000 2.59150119 4 1.90363 0.89264550 5 1.20000 2.59150119 6 1.90363 0.89131597 7 1.20000 2.59312131 8 1.41465 4.67334610 9 1.50737 2.64930893 10 1.41465 4.67334610 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.637385124498774 Compensation charge over fine fft grid = 1.637393722545343 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04113 0.00000 -0.00003 0.00014 0.00000 -0.00121 0.00210 0.04113 38.78522 0.00000 -0.00017 -0.00003 0.00000 0.02557 -0.03857 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01306 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01336 0.00017 0.00014 -0.00003 0.00000 -0.00003 0.07300 0.00000 0.00017 -0.01318 0.00000 0.00000 -0.01306 0.00000 0.00000 19.63619 0.00000 0.00000 -0.00121 0.02557 0.00000 -0.01336 0.00017 0.00000 19.54794 0.03844 0.00210 -0.03857 0.00000 0.00017 -0.01318 0.00000 0.03844 19.59132 Atom # 10 0.64692 -1.86373 -0.00206 0.00195 0.00078 0.01460 -0.01381 -0.00556 -1.86373 5.43899 0.00557 -0.00526 -0.00213 -0.03983 0.03759 0.01524 -0.00206 0.00557 -0.36438 0.00081 0.00152 1.26596 -0.00435 -0.00816 0.00195 -0.00526 0.00081 -0.36314 0.00034 -0.00435 1.25940 -0.00194 0.00078 -0.00213 0.00152 0.00034 -0.36244 -0.00816 -0.00194 1.25564 0.01460 -0.03983 1.26596 -0.00435 -0.00816 -1.85725 0.02247 0.04199 -0.01381 0.03759 -0.00435 1.25940 -0.00194 0.02247 -1.82388 0.01046 -0.00556 0.01524 -0.00816 -0.00194 1.25564 0.04199 0.01046 -1.80466 Augmentation waves occupancies Rhoij: Atom # 1 1.18620 -0.00148 0.00000 0.03994 -0.04065 0.00000 -0.00008 0.00022 -0.00148 0.00000 0.00000 -0.00002 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17707 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03994 -0.00002 0.00000 0.63677 0.23780 0.00000 -0.00060 -0.00036 -0.04065 0.00024 0.00000 0.23780 0.89839 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00568 0.03357 -0.00105 -0.00380 0.00935 0.00994 -0.00933 -0.00315 0.03357 0.00237 0.02897 -0.02582 -0.01054 0.00152 -0.00110 -0.00065 -0.00105 0.02897 1.88240 0.02237 0.01127 0.05248 -0.00596 -0.01331 -0.00380 -0.02582 0.02237 1.81266 0.06865 -0.00589 0.03562 0.00029 0.00935 -0.01054 0.01127 0.06865 1.82283 -0.01339 0.00027 0.03168 0.00994 0.00152 0.05248 -0.00589 -0.01339 0.00194 -0.00041 -0.00068 -0.00933 -0.00110 -0.00596 0.03562 0.00027 -0.00041 0.00106 0.00009 -0.00315 -0.00065 -0.01331 0.00029 0.03168 -0.00068 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75714634585500E+00 0.00000000000000E+00 3.60238044888529E-01 9.03837398037051E+00 -3.21798092377833E+00 2.97397838305337E-01 1.24140331253778E+01 -2.95601084533979E+00 -8.33533608279450E-02 9.03837398037051E+00 3.21798092377833E+00 2.97397838305337E-01 1.24140331253778E+01 2.95601084533979E+00 -8.33533608279450E-02 1.41415146562769E+01 0.00000000000000E+00 -2.62063066448063E-01 1.75214610253446E+01 0.00000000000000E+00 -7.21785430203854E-01 7.86176553413738E+00 2.13826231287308E+00 3.33280832385796E+00 6.88243840323714E+00 0.00000000000000E+00 2.53955861831514E+00 7.86176553413738E+00 -2.13826231287308E+00 3.33280832385796E+00 Reduced coordinates (xred) 1.83017630890350E-01 1.83017630890350E-01 1.19950684269419E-02 7.11773823806614E-01 1.68778404249839E-01 9.90263929952476E-03 8.54106355548089E-01 3.55315223096297E-01 -2.77546827974863E-03 1.68778404249839E-01 7.11773823806614E-01 9.90263929952476E-03 3.55315223096297E-01 8.54106355548089E-01 -2.77546827974863E-03 6.88859648080591E-01 6.88859648080591E-01 -8.72607560145802E-03 8.53503162083088E-01 8.53503162083088E-01 -2.40337347698630E-02 2.02558342821701E-01 5.63364285803400E-01 1.10974574911787E-01 3.35256456725158E-01 3.35256456725158E-01 8.45612500765880E-02 5.63364285803400E-01 2.02558342821701E-01 1.10974574911787E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.14766E-03 2.54126E-03 (free atoms) -2.00463473581601E-03 -0.00000000000000E+00 -8.65943132754529E-04 1.25382334709343E-03 2.79291097539694E-04 -1.95697699313246E-03 3.02437338007038E-03 3.36165236960753E-03 -9.33070718627924E-04 1.25382334709343E-03 -2.79291097539694E-04 -1.95697699313246E-03 3.02437338007038E-03 -3.36165236960753E-03 -9.33070718627924E-04 -5.14766089253037E-03 -0.00000000000000E+00 1.50269616393789E-03 -2.06502899461358E-03 -0.00000000000000E+00 -1.55116275153746E-03 2.60141793786113E-03 1.74810790138942E-03 4.96201563673935E-03 -4.54190470708991E-03 -0.00000000000000E+00 -3.22952612960384E-03 2.60141793786113E-03 -1.74810790138942E-03 4.96201563673935E-03 Reduced forces (fred) 2.05764494814097E-02 2.05764494814097E-02 2.60061593669183E-02 -1.12146155305748E-02 -1.45249691420195E-02 5.87722838091055E-02 -1.11211651988011E-02 -5.09658224763941E-02 2.80221470572264E-02 -1.45249691420195E-02 -1.12146155305748E-02 5.87722838091055E-02 -5.09658224763941E-02 -1.11211651988011E-02 2.80221470572264E-02 5.28378474193520E-02 5.28378474193520E-02 -4.51292405254324E-02 2.11963626221493E-02 2.11963626221493E-02 4.65847977709476E-02 -1.63421944910845E-02 -3.70619931367861E-02 -1.49020142950616E-01 4.66201004527490E-02 4.66201004527490E-02 9.69897075561340E-02 -3.70619931367861E-02 -1.63421944910845E-02 -1.49020142950616E-01 Scale of Primitive Cell (acell) [bohr] 1.18527000703064E+01 1.18527000703064E+01 3.00321792312086E+01 Real space primitive translations (rprimd) [bohr] 1.02644382608854E+01 -5.92635003515321E+00 0.00000000000000E+00 1.02644382608854E+01 5.92635003515321E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00321792312086E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65375421025593E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18524393080365E+01 1.18524393080365E+01 3.00321792312086E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.26475367447609E-06 0.00000000000000E+00 -2.11607933422760E-06 0.00000000000000E+00 -3.04550680914393E-05 0.00000000000000E+00 -2.11607933422760E-06 0.00000000000000E+00 -5.88878318280623E-06 Total energy (etotal) [Ha]= -7.66758991301884E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.65721E-04 Relative = 2.16132E-06 --- Iteration: ( 57/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679529053485 -7.668E+01 2.123E-04 1.052E+00 7.012E-02 7.105E-02 ETOT 2 -76.676406862022 3.122E-03 1.403E-06 1.247E-01 5.260E-02 1.845E-02 ETOT 3 -76.676162288376 2.446E-04 1.019E-05 2.319E-02 1.182E-02 7.298E-03 ETOT 4 -76.676116628899 4.566E-05 1.781E-06 3.126E-03 4.821E-03 3.266E-03 ETOT 5 -76.676118009751 -1.381E-06 2.957E-07 8.234E-04 5.906E-04 2.675E-03 ETOT 6 -76.676121747560 -3.738E-06 1.832E-07 3.136E-04 6.784E-04 1.997E-03 ETOT 7 -76.676126889972 -5.142E-06 1.993E-07 1.649E-04 7.130E-04 1.525E-03 ETOT 8 -76.676133631956 -6.742E-06 6.212E-08 7.620E-05 3.323E-04 1.568E-03 ETOT 9 -76.676144175352 -1.054E-05 4.509E-08 3.500E-05 3.395E-04 1.570E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.395E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.25243705E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.73573202E-05 sigma(3 1)= -8.89462594E-07 sigma(3 3)= 1.01417894E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87932254 2 1.90363 0.88968707 3 1.20000 2.59399380 4 1.90363 0.88968707 5 1.20000 2.59399380 6 1.90363 0.89302552 7 1.20000 2.58509866 8 1.41465 4.66876836 9 1.50737 2.63736034 10 1.41465 4.66876836 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635148047616885 Compensation charge over fine fft grid = 1.635153537717358 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04185 0.00000 -0.00003 0.00014 0.00000 -0.00112 0.00210 0.04185 38.78034 0.00000 -0.00016 0.00001 0.00000 0.02366 -0.03896 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01197 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01227 0.00017 0.00014 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01210 0.00000 0.00000 -0.01197 0.00000 0.00000 19.60186 0.00000 0.00000 -0.00112 0.02366 0.00000 -0.01227 0.00017 0.00000 19.51308 0.03847 0.00210 -0.03896 0.00000 0.00017 -0.01210 0.00000 0.03847 19.55537 Atom # 10 0.64700 -1.86397 -0.00202 0.00195 0.00080 0.01437 -0.01387 -0.00568 -1.86397 5.43978 0.00548 -0.00528 -0.00218 -0.03919 0.03777 0.01557 -0.00202 0.00548 -0.36440 0.00081 0.00152 1.26611 -0.00436 -0.00820 0.00195 -0.00528 0.00081 -0.36321 0.00032 -0.00436 1.25982 -0.00184 0.00080 -0.00218 0.00152 0.00032 -0.36252 -0.00820 -0.00184 1.25609 0.01437 -0.03919 1.26611 -0.00436 -0.00820 -1.85823 0.02252 0.04222 -0.01387 0.03777 -0.00436 1.25982 -0.00184 0.02252 -1.82625 0.00996 -0.00568 0.01557 -0.00820 -0.00184 1.25609 0.04222 0.00996 -1.80720 Augmentation waves occupancies Rhoij: Atom # 1 1.18455 -0.00148 0.00000 0.03740 -0.04275 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17915 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03740 -0.00001 0.00000 0.63654 0.23699 0.00000 -0.00060 -0.00036 -0.04275 0.00024 0.00000 0.23699 0.89076 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00506 0.03328 -0.00157 -0.00234 0.01018 0.00974 -0.00930 -0.00318 0.03328 0.00235 0.02852 -0.02601 -0.01082 0.00150 -0.00110 -0.00065 -0.00157 0.02852 1.87908 0.02356 0.01358 0.05195 -0.00596 -0.01336 -0.00234 -0.02601 0.02356 1.80919 0.06770 -0.00590 0.03557 0.00043 0.01018 -0.01082 0.01358 0.06770 1.82042 -0.01345 0.00042 0.03168 0.00974 0.00150 0.05195 -0.00590 -0.01345 0.00191 -0.00041 -0.00068 -0.00930 -0.00110 -0.00596 0.03557 0.00042 -0.00041 0.00106 0.00010 -0.00318 -0.00065 -0.01336 0.00043 0.03168 -0.00068 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74480813621732E+00 0.00000000000000E+00 3.61260529518960E-01 9.03648131368973E+00 -3.21872604145290E+00 2.99818891402627E-01 1.24131671935124E+01 -2.94949012180086E+00 -1.04619346944639E-01 9.03648131368973E+00 3.21872604145290E+00 2.99818891402627E-01 1.24131671935124E+01 2.94949012180086E+00 -1.04619346944639E-01 1.41274332344398E+01 0.00000000000000E+00 -2.47517506758087E-01 1.75080812173862E+01 0.00000000000000E+00 -7.29266959749993E-01 7.87277343568699E+00 2.13520576760667E+00 3.34500645600036E+00 6.87839085103774E+00 0.00000000000000E+00 2.54232443635056E+00 7.87277343568699E+00 -2.13520576760667E+00 3.34500645600036E+00 Reduced coordinates (xred) 1.82466054873764E-01 1.82466054873764E-01 1.20323750384102E-02 7.11937400872639E-01 1.68669046919893E-01 9.98596040857392E-03 8.53745359800295E-01 3.55919629112340E-01 -3.48451910976172E-03 1.68669046919893E-01 7.11937400872639E-01 9.98596040857392E-03 3.55919629112340E-01 8.53745359800295E-01 -3.48451910976172E-03 6.88360234760806E-01 6.88360234760806E-01 -8.24397692671052E-03 8.53082559090157E-01 8.53082559090157E-01 -2.42894333751802E-02 2.03407551468255E-01 5.63795390563277E-01 1.11410931712061E-01 3.35150105643707E-01 3.35150105643707E-01 8.46762892370706E-02 5.63795390563277E-01 2.03407551468255E-01 1.11410931712061E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.56952E-03 7.95084E-04 (free atoms) -3.30131556141771E-04 -0.00000000000000E+00 1.48294809203938E-04 3.79964454331213E-04 1.44289337535367E-04 -4.13963554407665E-04 7.34929503483337E-04 5.28742874803476E-04 -5.28294008401488E-04 3.79964454331213E-04 -1.44289337535367E-04 -4.13963554407665E-04 7.34929503483337E-04 -5.28742874803476E-04 -5.28294008401488E-04 -1.56951932906693E-03 -0.00000000000000E+00 6.77008522619925E-04 -6.95955760341693E-04 -0.00000000000000E+00 -9.23232358521218E-04 9.17929982492340E-04 1.15268965491885E-03 1.46611141040142E-03 -1.47004123506339E-03 -0.00000000000000E+00 -9.49778668487177E-04 9.17929982492340E-04 -1.15268965491885E-03 1.46611141040142E-03 Reduced forces (fred) 3.38769679192408E-03 3.38769679192408E-03 -4.45240953069614E-03 -3.04418748118752E-03 -4.75394231910495E-03 1.24288590065942E-02 -4.40892818651664E-03 -1.06742607720795E-02 1.58615213212330E-02 -4.75394231910495E-03 -3.04418748118752E-03 1.24288590065942E-02 -1.06742607720795E-02 -4.40892818651664E-03 1.58615213212330E-02 1.61058689998708E-02 1.61058689998708E-02 -2.03265320927728E-02 7.14165929541785E-03 7.14165929541785E-03 2.77191668015429E-02 -2.59009125103448E-03 -1.62488739981089E-02 -4.40185900759113E-02 1.50850589208193E-02 1.50850589208193E-02 2.85161943180941E-02 -1.62488739981089E-02 -2.59009125103448E-03 -4.40185900759113E-02 Scale of Primitive Cell (acell) [bohr] 1.18494884453839E+01 1.18494884453839E+01 3.00240416680606E+01 Real space primitive translations (rprimd) [bohr] 1.02616569937025E+01 -5.92474422269196E+00 0.00000000000000E+00 1.02616569937025E+01 5.92474422269196E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00240416680606E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65078493522849E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18492277537705E+01 1.18492277537705E+01 3.00240416680606E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.25243705007607E-05 0.00000000000000E+00 -8.89462593501749E-07 0.00000000000000E+00 -1.73573201629412E-05 0.00000000000000E+00 -8.89462593501749E-07 0.00000000000000E+00 1.01417893994692E-05 Total energy (etotal) [Ha]= -7.66761441753516E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.45045E-04 Relative =-3.19585E-06 --- Iteration: ( 58/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677956567527 -7.668E+01 2.817E+00 5.229E-01 5.632E-02 5.684E-02 ETOT 2 -76.676309212043 1.647E-03 7.419E-05 5.239E-02 4.296E-02 1.388E-02 ETOT 3 -76.676181442503 1.278E-04 1.749E-04 1.153E-02 9.034E-03 4.850E-03 ETOT 4 -76.676153845349 2.760E-05 2.715E-06 1.423E-03 3.578E-03 1.625E-03 ETOT 5 -76.676152512895 1.332E-06 3.111E-07 3.926E-04 5.195E-04 1.239E-03 ETOT 6 -76.676150855937 1.657E-06 2.693E-07 1.620E-04 6.178E-04 1.099E-03 ETOT 7 -76.676151326364 -4.704E-07 1.772E-07 7.796E-05 5.217E-04 1.118E-03 ETOT 8 -76.676153948951 -2.623E-06 8.432E-08 2.721E-05 3.088E-04 1.124E-03 ETOT 9 -76.676157488214 -3.539E-06 4.109E-08 1.215E-05 2.392E-04 1.121E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 2.392E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.72413855E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.77469653E-05 sigma(3 1)= -2.08880636E-07 sigma(3 3)= 2.23136876E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87716608 2 1.90363 0.88737268 3 1.20000 2.58697154 4 1.90363 0.88737268 5 1.20000 2.58697154 6 1.90363 0.89687994 7 1.20000 2.58244909 8 1.41465 4.66676223 9 1.50737 2.63260905 10 1.41465 4.66676223 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633621628734599 Compensation charge over fine fft grid = 1.633639797848887 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04186 0.00000 -0.00003 0.00013 0.00000 -0.00105 0.00211 0.04186 38.78172 0.00000 -0.00016 0.00003 0.00000 0.02246 -0.03942 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01195 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01224 0.00018 0.00013 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01207 0.00000 0.00000 -0.01195 0.00000 0.00000 19.60256 0.00000 0.00000 -0.00105 0.02246 0.00000 -0.01224 0.00018 0.00000 19.51372 0.03855 0.00211 -0.03942 0.00000 0.00018 -0.01207 0.00000 0.03855 19.55526 Atom # 10 0.64692 -1.86374 -0.00200 0.00196 0.00080 0.01421 -0.01389 -0.00572 -1.86374 5.43900 0.00543 -0.00529 -0.00220 -0.03877 0.03783 0.01569 -0.00200 0.00543 -0.36420 0.00081 0.00153 1.26508 -0.00436 -0.00821 0.00196 -0.00529 0.00081 -0.36304 0.00031 -0.00436 1.25893 -0.00178 0.00080 -0.00220 0.00153 0.00031 -0.36235 -0.00821 -0.00178 1.25523 0.01421 -0.03877 1.26508 -0.00436 -0.00821 -1.85290 0.02252 0.04230 -0.01389 0.03783 -0.00436 1.25893 -0.00178 0.02252 -1.82163 0.00964 -0.00572 0.01569 -0.00821 -0.00178 1.25523 0.04230 0.00964 -1.80270 Augmentation waves occupancies Rhoij: Atom # 1 1.18324 -0.00147 0.00000 0.03590 -0.04420 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17884 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03590 -0.00001 0.00000 0.63671 0.23671 0.00000 -0.00060 -0.00036 -0.04420 0.00024 0.00000 0.23671 0.88577 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00454 0.03311 -0.00202 -0.00150 0.01063 0.00960 -0.00927 -0.00318 0.03311 0.00234 0.02824 -0.02609 -0.01092 0.00148 -0.00110 -0.00065 -0.00202 0.02824 1.87660 0.02431 0.01507 0.05163 -0.00595 -0.01336 -0.00150 -0.02609 0.02431 1.80756 0.06684 -0.00590 0.03553 0.00051 0.01063 -0.01092 0.01507 0.06684 1.81898 -0.01346 0.00050 0.03167 0.00960 0.00148 0.05163 -0.00590 -0.01346 0.00190 -0.00041 -0.00068 -0.00927 -0.00110 -0.00595 0.03553 0.00050 -0.00041 0.00105 0.00010 -0.00318 -0.00065 -0.01336 0.00051 0.03167 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.73896329057652E+00 0.00000000000000E+00 3.61860714930269E-01 9.03589574434404E+00 -3.22081249164603E+00 3.04167619721029E-01 1.24125755131929E+01 -2.94686647135242E+00 -1.22197592392311E-01 9.03589574434404E+00 3.22081249164603E+00 3.04167619721029E-01 1.24125755131929E+01 2.94686647135242E+00 -1.22197592392311E-01 1.41190172588463E+01 0.00000000000000E+00 -2.38195587385726E-01 1.75001361171181E+01 0.00000000000000E+00 -7.35270429499786E-01 7.87945129749287E+00 2.13433388329746E+00 3.35410469190474E+00 6.87678554862576E+00 0.00000000000000E+00 2.54552487198202E+00 7.87945129749287E+00 -2.13433388329746E+00 3.35410469190474E+00 Reduced coordinates (xred) 1.82204395712506E-01 1.82204395712506E-01 1.20538954759297E-02 7.12175361040475E-01 1.68485825427364E-01 1.01320882428095E-02 8.53603482914392E-01 3.56157429324158E-01 -4.07050819647836E-03 1.68485825427364E-01 7.12175361040475E-01 1.01320882428095E-02 3.56157429324158E-01 8.53603482914392E-01 -4.07050819647836E-03 6.88037514084783E-01 6.88037514084783E-01 -7.93450240579033E-03 8.52803699395090E-01 8.52803699395090E-01 -2.44924981852210E-02 2.03832387806177E-01 5.64118806485670E-01 1.11728147608773E-01 3.35114430914524E-01 3.35114430914524E-01 8.47936498002094E-02 5.64118806485670E-01 2.03832387806177E-01 1.11728147608773E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.12109E-03 4.63210E-04 (free atoms) 4.47574630003315E-04 -0.00000000000000E+00 7.66750546365401E-05 -9.05413817276694E-06 2.46681105255888E-05 -6.16007996043531E-04 -6.23180633837868E-04 -1.12108689689045E-03 4.55357862100949E-04 -9.05413817276694E-06 -2.46681105255888E-05 -6.16007996043531E-04 -6.23180633837868E-04 1.12108689689045E-03 4.55357862100949E-04 4.25134821560282E-04 -0.00000000000000E+00 -5.52315621427306E-04 2.16580634338268E-04 -0.00000000000000E+00 2.15105379933664E-04 2.03983337907320E-05 7.14171345358377E-04 2.69791051611995E-04 1.34382790537940E-04 -0.00000000000000E+00 4.22533515182766E-05 2.03983337907320E-05 -7.14171345358377E-04 2.69791051611995E-04 Reduced forces (fred) -4.59227425560103E-03 -4.59227425560103E-03 -2.30180277765813E-03 2.39032355918998E-04 -5.32350258194607E-05 1.84927017407940E-02 -2.47255812096141E-04 1.30353639376241E-02 -1.36699477656835E-02 -5.32350258194607E-05 2.39032355918998E-04 1.84927017407940E-02 1.30353639376241E-02 -2.47255812096141E-04 -1.36699477656835E-02 -4.36203387175086E-03 -4.36203387175086E-03 1.65806420037357E-02 -2.22219403125240E-03 -2.22219403125240E-03 -6.45751298603651E-03 4.02145124808402E-03 -4.44003950954844E-03 -8.09918942909827E-03 -1.37881503555874E-03 -1.37881503555874E-03 -1.26845533206552E-03 -4.44003950954844E-03 4.02145124808402E-03 -8.09918942909827E-03 Scale of Primitive Cell (acell) [bohr] 1.18479841184141E+01 1.18479841184141E+01 3.00202300287790E+01 Real space primitive translations (rprimd) [bohr] 1.02603542465466E+01 -5.92399205920703E+00 0.00000000000000E+00 1.02603542465466E+01 5.92399205920703E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00202300287790E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64939467849160E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18477234598962E+01 1.18477234598962E+01 3.00202300287790E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.72413854626337E-06 0.00000000000000E+00 -2.08880635784891E-07 0.00000000000000E+00 -2.77469653353890E-05 0.00000000000000E+00 -2.08880635784891E-07 0.00000000000000E+00 2.23136875822422E-06 Total energy (etotal) [Ha]= -7.66761574882142E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.33129E-05 Relative =-1.73625E-07 --- Iteration: ( 59/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676346695955 -7.668E+01 1.280E-06 4.337E-02 1.735E-02 1.781E-02 ETOT 2 -76.676191561995 1.551E-04 7.804E-08 2.599E-03 1.314E-02 4.674E-03 ETOT 3 -76.676181840439 9.722E-06 4.148E-07 3.967E-04 2.835E-03 2.342E-03 ETOT 4 -76.676180598644 1.242E-06 8.754E-08 1.486E-04 7.423E-04 1.668E-03 ETOT 5 -76.676180594906 3.737E-09 1.005E-08 3.729E-05 2.244E-04 1.503E-03 ETOT 6 -76.676180548211 4.670E-08 1.187E-08 1.668E-05 2.253E-04 1.341E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.253E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.44076472E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.63535780E-05 sigma(3 1)= -5.08550160E-07 sigma(3 3)= -6.62026836E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87736755 2 1.90363 0.88760103 3 1.20000 2.58935947 4 1.90363 0.88760103 5 1.20000 2.58935947 6 1.90363 0.89592846 7 1.20000 2.58202780 8 1.41465 4.66703913 9 1.50737 2.63475607 10 1.41465 4.66703913 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634193746962595 Compensation charge over fine fft grid = 1.634153302010944 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04155 0.00000 -0.00003 0.00013 0.00000 -0.00108 0.00211 0.04155 38.78405 0.00000 -0.00017 0.00002 0.00000 0.02299 -0.03942 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01241 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01270 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01253 0.00000 0.00000 -0.01241 0.00000 0.00000 19.61745 0.00000 0.00000 -0.00108 0.02299 0.00000 -0.01270 0.00018 0.00000 19.52869 0.03854 0.00211 -0.03942 0.00000 0.00018 -0.01253 0.00000 0.03854 19.57045 Atom # 10 0.64686 -1.86353 -0.00201 0.00195 0.00080 0.01427 -0.01387 -0.00570 -1.86353 5.43832 0.00545 -0.00528 -0.00219 -0.03891 0.03778 0.01562 -0.00201 0.00545 -0.36412 0.00081 0.00152 1.26460 -0.00436 -0.00821 0.00195 -0.00528 0.00081 -0.36295 0.00032 -0.00436 1.25839 -0.00180 0.00080 -0.00219 0.00152 0.00032 -0.36225 -0.00821 -0.00180 1.25468 0.01427 -0.03891 1.26460 -0.00436 -0.00821 -1.85032 0.02251 0.04226 -0.01387 0.03778 -0.00436 1.25839 -0.00180 0.02251 -1.81874 0.00974 -0.00570 0.01562 -0.00821 -0.00180 1.25468 0.04226 0.00974 -1.79979 Augmentation waves occupancies Rhoij: Atom # 1 1.18359 -0.00147 0.00000 0.03656 -0.04383 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17877 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03656 -0.00001 0.00000 0.63683 0.23694 0.00000 -0.00060 -0.00036 -0.04383 0.00024 0.00000 0.23694 0.88751 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00464 0.03318 -0.00189 -0.00184 0.01042 0.00965 -0.00927 -0.00318 0.03318 0.00234 0.02833 -0.02604 -0.01087 0.00149 -0.00110 -0.00065 -0.00189 0.02833 1.87738 0.02400 0.01457 0.05175 -0.00595 -0.01335 -0.00184 -0.02604 0.02400 1.80834 0.06705 -0.00590 0.03555 0.00048 0.01042 -0.01087 0.01457 0.06705 1.81956 -0.01345 0.00047 0.03167 0.00965 0.00149 0.05175 -0.00590 -0.01345 0.00190 -0.00041 -0.00068 -0.00927 -0.00110 -0.00595 0.03555 0.00047 -0.00041 0.00105 0.00010 -0.00318 -0.00065 -0.01335 0.00048 0.03167 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74143952761618E+00 0.00000000000000E+00 3.61839417743270E-01 9.03645338906451E+00 -3.22064690234917E+00 3.03331455670328E-01 1.24128170378884E+01 -2.94827640138114E+00 -1.17142933526797E-01 9.03645338906451E+00 3.22064690234917E+00 3.03331455670328E-01 1.24128170378884E+01 2.94827640138114E+00 -1.17142933526797E-01 1.41221742348460E+01 0.00000000000000E+00 -2.41298042624248E-01 1.75031326594627E+01 0.00000000000000E+00 -7.33946642913272E-01 7.87676630906133E+00 2.13491136297975E+00 3.35136111260369E+00 6.87729799686468E+00 0.00000000000000E+00 2.54485441333589E+00 7.87676630906133E+00 -2.13491136297975E+00 3.35136111260369E+00 Reduced coordinates (xred) 1.82315360946073E-01 1.82315360946073E-01 1.20525444730936E-02 7.12150650767169E-01 1.68518005849790E-01 1.01036970553296E-02 8.53688811264477E-01 3.56031245369490E-01 -3.90192540339018E-03 1.68518005849790E-01 7.12150650767169E-01 1.01036970553296E-02 3.56031245369490E-01 8.53688811264477E-01 -3.90192540339018E-03 6.88154725999200E-01 6.88154725999200E-01 -8.03742004709571E-03 8.52904323307375E-01 8.52904323307375E-01 -2.44471003456740E-02 2.03641964013325E-01 5.64006681447667E-01 1.11630814318056E-01 3.35121564140571E-01 3.35121564140571E-01 8.47668039750208E-02 5.64006681447667E-01 2.03641964013325E-01 1.11630814318056E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34058E-03 6.45864E-04 (free atoms) 1.09374513792893E-04 -0.00000000000000E+00 -4.97681875479268E-04 1.53963616019373E-04 1.16949922823898E-04 -1.34057808645167E-03 -1.12178572561779E-04 -4.39360630173413E-04 8.25558008103174E-04 1.53963616019373E-04 -1.16949922823898E-04 -1.34057808645167E-03 -1.12178572561779E-04 4.39360630173413E-04 8.25558008103174E-04 -3.94357687756432E-04 -0.00000000000000E+00 -8.42101184095955E-04 -8.09803615973316E-05 -0.00000000000000E+00 3.91488879827268E-04 4.02037828556646E-04 9.64552547785474E-04 1.24052968898851E-03 -5.21682208467610E-04 -0.00000000000000E+00 -5.02725041532070E-04 4.02037828556646E-04 -9.64552547785474E-04 1.24052968898851E-03 Reduced forces (fred) -1.12228099457723E-03 -1.12228099457723E-03 1.49413196895323E-02 -8.86958038896125E-04 -2.27265262583546E-03 4.02466047998369E-02 -1.45185427118338E-03 3.75396059593976E-03 -2.47847605650586E-02 -2.27265262583546E-03 -8.86958038896125E-04 4.02466047998369E-02 3.75396059593976E-03 -1.45185427118338E-03 -2.47847605650586E-02 4.04646496415532E-03 4.04646496415532E-03 2.52814169501245E-02 8.30931426372039E-04 8.30931426372039E-04 -1.17532118338912E-02 1.58903567451205E-03 -9.83957592275659E-03 -3.72429690144611E-02 5.35292919226962E-03 5.35292919226962E-03 1.50927247536000E-02 -9.83957592275659E-03 1.58903567451205E-03 -3.72429690144611E-02 Scale of Primitive Cell (acell) [bohr] 1.18486148043543E+01 1.18486148043543E+01 3.00218280505870E+01 Real space primitive translations (rprimd) [bohr] 1.02609004205708E+01 -5.92430740217716E+00 0.00000000000000E+00 1.02609004205708E+01 5.92430740217716E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00218280505870E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64997749774897E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18483541319612E+01 1.18483541319612E+01 3.00218280505870E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.44076471751057E-06 0.00000000000000E+00 -5.08550159680136E-07 0.00000000000000E+00 -3.63535779940519E-05 0.00000000000000E+00 -5.08550159680136E-07 0.00000000000000E+00 -6.62026836188399E-06 Total energy (etotal) [Ha]= -7.66761805482108E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.30600E-05 Relative =-3.00745E-07 --- Iteration: ( 60/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.816913587245 -7.682E+01 1.245E-03 4.008E+01 5.189E-01 5.198E-01 ETOT 2 -76.680779014429 1.361E-01 6.975E-05 2.169E+00 4.022E-01 1.176E-01 ETOT 3 -76.671920829329 8.858E-03 3.860E-04 2.826E-01 8.951E-02 3.257E-02 ETOT 4 -76.670898243969 1.023E-03 6.924E-05 1.342E-01 1.871E-02 2.546E-02 ETOT 5 -76.670733818968 1.644E-04 1.261E-05 3.261E-02 7.628E-03 2.366E-02 ETOT 6 -76.670465443890 2.684E-04 1.583E-05 1.827E-02 6.181E-03 2.344E-02 ETOT 7 -76.670374266957 9.118E-05 4.979E-06 5.711E-03 3.089E-03 2.197E-02 ETOT 8 -76.670292769828 8.150E-05 3.143E-06 2.247E-03 2.157E-03 2.122E-02 ETOT 9 -76.670231900374 6.087E-05 3.152E-06 1.252E-03 1.957E-03 2.099E-02 ETOT 10 -76.670221361212 1.054E-05 2.265E-06 5.923E-04 1.401E-03 2.120E-02 ETOT 11 -76.670237661280 -1.630E-05 1.848E-06 3.305E-04 3.578E-04 2.130E-02 ETOT 12 -76.670255222107 -1.756E-05 3.320E-06 2.085E-04 5.039E-04 2.129E-02 ETOT 13 -76.670284987416 -2.977E-05 1.359E-06 1.036E-04 5.456E-04 2.126E-02 ETOT 14 -76.670314744159 -2.976E-05 3.412E-06 4.204E-05 3.676E-04 2.127E-02 ETOT 15 -76.670330367936 -1.562E-05 1.276E-06 1.958E-05 1.403E-04 2.128E-02 At SCF step 15, forces are converged : for the second time, max diff in force= 1.403E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.37162201E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.92566255E-05 sigma(3 1)= -1.15360917E-05 sigma(3 3)= -3.32105568E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89198370 2 1.90363 0.90456267 3 1.20000 2.58707417 4 1.90363 0.90456267 5 1.20000 2.58707417 6 1.90363 0.86270982 7 1.20000 2.60408649 8 1.41465 4.68493731 9 1.50737 2.70725854 10 1.41465 4.68493731 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.646350399260627 Compensation charge over fine fft grid = 1.646338985292797 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33761 0.03875 0.00000 -0.00006 0.00017 0.00000 -0.00173 0.00190 0.03875 38.79288 0.00000 -0.00021 -0.00020 0.00000 0.03587 -0.03240 0.00000 0.00000 0.07302 0.00000 0.00000 -0.01670 0.00000 0.00000 -0.00006 -0.00021 0.00000 0.07309 -0.00002 0.00000 -0.01704 0.00013 0.00017 -0.00020 0.00000 -0.00002 0.07305 0.00000 0.00013 -0.01684 0.00000 0.00000 -0.01670 0.00000 0.00000 19.74466 0.00000 0.00000 -0.00173 0.03587 0.00000 -0.01704 0.00013 0.00000 19.65804 0.03813 0.00190 -0.03240 0.00000 0.00013 -0.01684 0.00000 0.03813 19.70731 Atom # 10 0.64686 -1.86355 -0.00223 0.00190 0.00071 0.01582 -0.01346 -0.00506 -1.86355 5.43841 0.00603 -0.00512 -0.00194 -0.04309 0.03655 0.01381 -0.00223 0.00603 -0.36475 0.00080 0.00149 1.26786 -0.00432 -0.00801 0.00190 -0.00512 0.00080 -0.36325 0.00043 -0.00432 1.25987 -0.00245 0.00071 -0.00194 0.00149 0.00043 -0.36256 -0.00801 -0.00245 1.25622 0.01582 -0.04309 1.26786 -0.00432 -0.00801 -1.86645 0.02221 0.04109 -0.01346 0.03655 -0.00432 1.25987 -0.00245 0.02221 -1.82583 0.01316 -0.00506 0.01381 -0.00801 -0.00245 1.25622 0.04109 0.01316 -1.80715 Augmentation waves occupancies Rhoij: Atom # 1 1.19864 -0.00154 0.00000 0.05452 -0.02461 0.00000 -0.00013 0.00020 -0.00154 0.00000 0.00000 -0.00007 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17699 0.00000 0.00000 -0.00170 0.00000 0.00000 0.05452 -0.00007 0.00000 0.63882 0.24306 0.00000 -0.00061 -0.00036 -0.02461 0.00024 0.00000 0.24306 0.94379 0.00000 -0.00036 -0.00125 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00061 -0.00036 0.00000 0.00000 0.00000 0.00020 -0.00000 0.00000 -0.00036 -0.00125 0.00000 0.00000 0.00000 Atom # 10 2.00913 0.03476 0.00311 -0.00980 0.00534 0.01105 -0.00940 -0.00304 0.03476 0.00246 0.03117 -0.02488 -0.00940 0.00162 -0.00110 -0.00064 0.00311 0.03117 1.90056 0.01517 0.00022 0.05491 -0.00595 -0.01315 -0.00980 -0.02488 0.01517 1.82318 0.07496 -0.00584 0.03568 -0.00041 0.00534 -0.00940 0.00022 0.07496 1.83240 -0.01319 -0.00044 0.03169 0.01105 0.00162 0.05491 -0.00584 -0.01319 0.00206 -0.00042 -0.00069 -0.00940 -0.00110 -0.00595 0.03568 -0.00044 -0.00042 0.00107 0.00007 -0.00304 -0.00064 -0.01315 -0.00041 0.03169 -0.00069 0.00007 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.80100320163803E+00 0.00000000000000E+00 3.64239022856460E-01 9.05497531535164E+00 -3.21052175397651E+00 2.66486571130370E-01 1.24259144129913E+01 -2.97730645694265E+00 5.55137263097751E-02 9.05497531535164E+00 3.21052175397651E+00 2.66486571130370E-01 1.24259144129913E+01 2.97730645694265E+00 5.55137263097751E-02 1.42221826338652E+01 0.00000000000000E+00 -3.23754936448934E-01 1.75956826172091E+01 0.00000000000000E+00 -7.05598756380834E-01 7.79197984311982E+00 2.14697137830931E+00 3.26218798837040E+00 6.87917413727011E+00 0.00000000000000E+00 2.51646780887046E+00 7.79197984311982E+00 -2.14697137830931E+00 3.26218798837040E+00 Reduced coordinates (xred) 1.84947144887060E-01 1.84947144887060E-01 1.21147429426640E-02 7.11157860495577E-01 1.70026259988927E-01 8.86345532556689E-03 8.55525028008586E-01 3.53701732075876E-01 1.84640986228804E-03 1.70026259988927E-01 7.11157860495577E-01 8.86345532556689E-03 3.53701732075876E-01 8.55525028008586E-01 1.84640986228804E-03 6.92015221418955E-01 6.92015221418955E-01 -1.07682252185346E-02 8.56161147401635E-01 8.56161147401635E-01 -2.34685111089425E-02 1.98202516707755E-01 5.60073311306017E-01 1.08501743168051E-01 3.34723110814726E-01 3.34723110814726E-01 8.36987766683325E-02 5.60073311306017E-01 1.98202516707755E-01 1.08501743168051E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.12781E-02 1.02297E-02 (free atoms) -9.08844320784225E-03 -0.00000000000000E+00 -2.30066111889171E-03 3.35455851751007E-03 2.79296260774292E-03 -9.28842242190468E-04 1.34050056571790E-02 1.57925453027331E-02 -9.10160522130225E-03 3.35455851751007E-03 -2.79296260774292E-03 -9.28842242190468E-04 1.34050056571790E-02 -1.57925453027331E-02 -9.10160522130225E-03 -2.12780704140058E-02 -0.00000000000000E+00 1.23037598821776E-02 -8.42277818244301E-03 -0.00000000000000E+00 -9.38166408012207E-03 1.05910516232924E-02 6.88889757837839E-03 1.58455773945291E-02 -1.59119397916717E-02 -0.00000000000000E+00 -1.22516945452366E-02 1.05910516232924E-02 -6.88889757837839E-03 1.58455773945291E-02 Reduced forces (fred) 9.33920925138074E-02 9.33920925138074E-02 6.91711381607488E-02 -1.79005814889653E-02 -5.10417515917872E-02 2.79263532280004E-02 -4.40519119417896E-02 -2.31445552223054E-01 2.73646730097552E-01 -5.10417515917872E-02 -1.79005814889653E-02 2.79263532280004E-02 -2.31445552223054E-01 -4.40519119417896E-02 2.73646730097552E-01 2.18651695914810E-01 2.18651695914810E-01 -3.69921961873624E-01 8.65517736370115E-02 8.65517736370115E-02 2.82066914129653E-01 -6.79610964495033E-02 -1.49704448771165E-01 -4.76409417359914E-01 1.63509780400636E-01 1.63509780400636E-01 3.68356577651948E-01 -1.49704448771165E-01 -6.79610964495033E-02 -4.76409417359914E-01 Scale of Primitive Cell (acell) [bohr] 1.18659555308563E+01 1.18659555308563E+01 3.00657657021954E+01 Real space primitive translations (rprimd) [bohr] 1.02759174897216E+01 -5.93297776542816E+00 0.00000000000000E+00 1.02759174897216E+01 5.93297776542816E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00657657021954E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66602644666159E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18656944769630E+01 1.18656944769630E+01 3.00657657021954E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.37162201044926E-05 0.00000000000000E+00 -1.15360917323335E-05 0.00000000000000E+00 -4.92566254873471E-05 0.00000000000000E+00 -1.15360917323335E-05 0.00000000000000E+00 -3.32105568275275E-05 Total energy (etotal) [Ha]= -7.66703303679360E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.85018E-03 Relative = 7.63001E-05 --- Iteration: ( 61/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.817412298553 -7.682E+01 1.253E-02 4.325E+01 4.936E-01 5.027E-01 ETOT 2 -76.687236495448 1.302E-01 6.704E-05 3.478E+00 3.759E-01 1.268E-01 ETOT 3 -76.677793619382 9.443E-03 2.934E-04 8.237E-01 2.084E+01 2.073E+01 ETOT 4 -76.675749364104 2.044E-03 6.803E-05 8.443E-02 1.403E+01 6.701E+00 ETOT 5 -76.675625107278 1.243E-04 1.485E-05 3.025E-02 6.440E+00 2.614E-01 ETOT 6 -76.675486965944 1.381E-04 1.467E-05 1.349E-02 2.713E-01 9.928E-03 ETOT 7 -76.675474048262 1.292E-05 6.126E-06 5.104E-03 3.657E-03 6.696E-03 ETOT 8 -76.675528524026 -5.448E-05 4.122E-06 2.447E-03 2.191E-03 4.524E-03 ETOT 9 -76.675665464079 -1.369E-04 3.579E-06 1.069E-03 2.435E-03 2.089E-03 ETOT 10 -76.675748948939 -8.348E-05 1.857E-06 6.980E-04 5.655E-04 1.524E-03 ETOT 11 -76.675839732756 -9.078E-05 1.191E-06 4.638E-04 3.843E-04 1.166E-03 ETOT 12 -76.675936286014 -9.655E-05 1.123E-06 2.810E-04 6.700E-04 1.169E-03 ETOT 13 -76.675997486127 -6.120E-05 5.808E-07 1.748E-04 4.301E-04 1.080E-03 ETOT 14 -76.676078850465 -8.136E-05 4.733E-07 8.685E-05 3.432E-04 1.073E-03 At SCF step 14, forces are converged : for the second time, max diff in force= 3.432E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.24875613E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.61748837E-06 sigma(3 1)= -8.50003012E-07 sigma(3 3)= 1.99839989E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87889134 2 1.90363 0.88874310 3 1.20000 2.59220678 4 1.90363 0.88874310 5 1.20000 2.59220678 6 1.90363 0.89417514 7 1.20000 2.58218112 8 1.41465 4.66982096 9 1.50737 2.63479030 10 1.41465 4.66982096 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634662328088047 Compensation charge over fine fft grid = 1.634629019897590 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04212 0.00000 -0.00003 0.00013 0.00000 -0.00110 0.00209 0.04212 38.77804 0.00000 -0.00017 0.00001 0.00000 0.02340 -0.03892 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01158 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01188 0.00018 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01171 0.00000 0.00000 -0.01158 0.00000 0.00000 19.58889 0.00000 0.00000 -0.00110 0.02340 0.00000 -0.01188 0.00018 0.00000 19.50015 0.03854 0.00209 -0.03892 0.00000 0.00018 -0.01171 0.00000 0.03854 19.54223 Atom # 10 0.64706 -1.86418 -0.00202 0.00195 0.00080 0.01432 -0.01388 -0.00569 -1.86418 5.44046 0.00547 -0.00529 -0.00218 -0.03907 0.03778 0.01559 -0.00202 0.00547 -0.36449 0.00081 0.00152 1.26664 -0.00436 -0.00820 0.00195 -0.00529 0.00081 -0.36332 0.00032 -0.00436 1.26037 -0.00183 0.00080 -0.00218 0.00152 0.00032 -0.36262 -0.00820 -0.00183 1.25666 0.01432 -0.03907 1.26664 -0.00436 -0.00820 -1.86106 0.02251 0.04223 -0.01388 0.03778 -0.00436 1.26037 -0.00183 0.02251 -1.82922 0.00988 -0.00569 0.01559 -0.00820 -0.00183 1.25666 0.04223 0.00988 -1.81024 Augmentation waves occupancies Rhoij: Atom # 1 1.18441 -0.00148 0.00000 0.03714 -0.04289 0.00000 -0.00007 0.00022 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17938 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03714 -0.00001 0.00000 0.63698 0.23732 0.00000 -0.00060 -0.00036 -0.04289 0.00024 0.00000 0.23732 0.88995 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00488 0.03322 -0.00171 -0.00200 0.01028 0.00970 -0.00929 -0.00318 0.03322 0.00235 0.02844 -0.02602 -0.01083 0.00149 -0.00110 -0.00065 -0.00171 0.02844 1.87819 0.02368 0.01403 0.05186 -0.00595 -0.01335 -0.00200 -0.02602 0.02368 1.80859 0.06753 -0.00590 0.03555 0.00045 0.01028 -0.01083 0.01403 0.06753 1.81999 -0.01345 0.00043 0.03167 0.00970 0.00149 0.05186 -0.00590 -0.01345 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00595 0.03555 0.00043 -0.00041 0.00105 0.00010 -0.00318 -0.00065 -0.01335 0.00045 0.03167 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74303636813027E+00 0.00000000000000E+00 3.62232981358953E-01 9.03706294307403E+00 -3.21988002657135E+00 3.01185115506083E-01 1.24133156390970E+01 -2.94900946649407E+00 -1.09886382444523E-01 9.03706294307403E+00 3.21988002657135E+00 3.01185115506083E-01 1.24133156390970E+01 2.94900946649407E+00 -1.09886382444523E-01 1.41257435681173E+01 0.00000000000000E+00 -2.44022083442916E-01 1.75063181872141E+01 0.00000000000000E+00 -7.33097528850309E-01 7.87343933001808E+00 2.13523289399366E+00 3.34781977631279E+00 6.87695210153549E+00 0.00000000000000E+00 2.54351654089164E+00 7.87343933001808E+00 -2.13523289399366E+00 3.34781977631279E+00 Reduced coordinates (xred) 1.82386722808353E-01 1.82386722808353E-01 1.20652270391218E-02 7.12090447852061E-01 1.68606468712185E-01 1.00318496282481E-02 8.53744784295741E-01 3.55981083118956E-01 -3.66008679752751E-03 1.68606468712185E-01 7.12090447852061E-01 1.00318496282481E-02 3.55981083118956E-01 8.53744784295741E-01 -3.66008679752751E-03 6.88304313192403E-01 6.88304313192403E-01 -8.12786794911086E-03 8.53029382720419E-01 8.53029382720419E-01 -2.44179535894696E-02 2.03445513383572E-01 5.63851758349704E-01 1.11508912125396E-01 3.35092858671744E-01 3.35092858671744E-01 8.47192445825607E-02 5.63851758349704E-01 2.03445513383572E-01 1.11508912125396E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07336E-03 5.09429E-04 (free atoms) -4.67054870846863E-05 -0.00000000000000E+00 5.24625667238231E-05 8.29466857642615E-05 2.36462088650858E-04 -2.94324020221560E-04 3.88886534557328E-04 1.88155062629457E-04 -9.49244689343408E-05 8.29466857642615E-05 -2.36462088650858E-04 -2.94324020221560E-04 3.88886534557328E-04 -1.88155062629457E-04 -9.49244689343408E-05 -1.07335966033466E-03 -0.00000000000000E+00 1.23741614794342E-04 -3.80673638868385E-04 -0.00000000000000E+00 -3.69496490677138E-04 7.31860241693945E-04 1.01589764014804E-03 8.01681422311877E-04 -9.06648137743339E-04 -0.00000000000000E+00 -6.31573557152980E-04 7.31860241693945E-04 -1.01589764014804E-03 8.01681422311877E-04 Reduced forces (fred) 4.79257300250183E-04 4.79257300250183E-04 -1.57507785742395E-03 5.49785861596582E-04 -2.25206142557905E-03 8.83645761366201E-03 -2.87573927169308E-03 -5.10519497346987E-03 2.84990686660998E-03 -2.25206142557905E-03 5.49785861596582E-04 8.83645761366201E-03 -5.10519497346987E-03 -2.87573927169308E-03 2.84990686660998E-03 1.10140260838454E-02 1.10140260838454E-02 -3.71508086004391E-03 3.90619243751113E-03 3.90619243751113E-03 1.10933524073487E-02 -1.49110788309607E-03 -1.35285133857586E-02 -2.40687929669705E-02 9.30335525639335E-03 9.30335525639335E-03 1.89616632835162E-02 -1.35285133857586E-02 -1.49110788309607E-03 -2.40687929669705E-02 Scale of Primitive Cell (acell) [bohr] 1.18490338267824E+01 1.18490338267824E+01 3.00228897628204E+01 Real space primitive translations (rprimd) [bohr] 1.02612632939936E+01 -5.92451691339121E+00 0.00000000000000E+00 1.02612632939936E+01 5.92451691339121E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00228897628204E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65036475226279E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18487731451707E+01 1.18487731451707E+01 3.00228897628204E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.24875613108621E-05 0.00000000000000E+00 -8.50003011975813E-07 0.00000000000000E+00 -7.61748836969136E-06 0.00000000000000E+00 -8.50003011975813E-07 0.00000000000000E+00 1.99839988595146E-05 Total energy (etotal) [Ha]= -7.66760788504649E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.74848E-03 Relative =-7.49738E-05 --- Iteration: ( 62/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677074359638 -7.668E+01 1.610E-06 1.909E-01 4.324E-02 4.361E-02 ETOT 2 -76.676247173918 8.272E-04 7.779E-07 9.100E-03 3.312E-02 1.049E-02 ETOT 3 -76.676175907296 7.127E-05 1.544E-06 1.321E-03 7.002E-03 3.485E-03 ETOT 4 -76.676165183356 1.072E-05 1.326E-06 4.796E-04 2.023E-03 1.463E-03 ETOT 5 -76.676161553236 3.630E-06 2.420E-07 2.450E-04 5.159E-04 1.051E-03 ETOT 6 -76.676158298851 3.254E-06 4.374E-07 1.276E-04 6.628E-04 1.123E-03 ETOT 7 -76.676159080821 -7.820E-07 7.851E-08 5.753E-05 2.998E-04 1.203E-03 ETOT 8 -76.676161284660 -2.204E-06 1.133E-07 3.120E-05 3.255E-04 1.239E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 3.255E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.42316152E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.51311743E-05 sigma(3 1)= -9.00857001E-07 sigma(3 3)= -1.48340026E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87735508 2 1.90363 0.88649241 3 1.20000 2.58712558 4 1.90363 0.88649241 5 1.20000 2.58712558 6 1.90363 0.89210068 7 1.20000 2.57856934 8 1.41465 4.66728093 9 1.50737 2.63346547 10 1.41465 4.66728093 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633997602448215 Compensation charge over fine fft grid = 1.633963617244305 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04136 0.00000 -0.00003 0.00013 0.00000 -0.00108 0.00208 0.04136 38.78561 0.00000 -0.00017 0.00002 0.00000 0.02308 -0.03868 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01268 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01297 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01280 0.00000 0.00000 -0.01268 0.00000 0.00000 19.62632 0.00000 0.00000 -0.00108 0.02308 0.00000 -0.01297 0.00018 0.00000 19.53778 0.03865 0.00208 -0.03868 0.00000 0.00018 -0.01280 0.00000 0.03865 19.57949 Atom # 10 0.64681 -1.86337 -0.00201 0.00195 0.00080 0.01426 -0.01388 -0.00567 -1.86337 5.43780 0.00544 -0.00529 -0.00218 -0.03890 0.03779 0.01555 -0.00201 0.00544 -0.36403 0.00081 0.00152 1.26415 -0.00436 -0.00820 0.00195 -0.00529 0.00081 -0.36286 0.00032 -0.00436 1.25792 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36217 -0.00820 -0.00181 1.25422 0.01426 -0.03890 1.26415 -0.00436 -0.00820 -1.84797 0.02250 0.04224 -0.01388 0.03779 -0.00436 1.25792 -0.00181 0.02250 -1.81626 0.00978 -0.00567 0.01555 -0.00820 -0.00181 1.25422 0.04224 0.00978 -1.79736 Augmentation waves occupancies Rhoij: Atom # 1 1.18370 -0.00147 0.00000 0.03700 -0.04278 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17802 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03700 -0.00001 0.00000 0.63745 0.23764 0.00000 -0.00060 -0.00036 -0.04278 0.00024 0.00000 0.23764 0.88794 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00458 0.03319 -0.00174 -0.00178 0.01031 0.00965 -0.00928 -0.00317 0.03319 0.00234 0.02832 -0.02604 -0.01081 0.00149 -0.00110 -0.00065 -0.00174 0.02832 1.87729 0.02375 0.01441 0.05177 -0.00596 -0.01335 -0.00178 -0.02604 0.02375 1.80837 0.06709 -0.00591 0.03553 0.00047 0.01031 -0.01081 0.01441 0.06709 1.81968 -0.01344 0.00045 0.03168 0.00965 0.00149 0.05177 -0.00591 -0.01344 0.00190 -0.00041 -0.00068 -0.00928 -0.00110 -0.00596 0.03553 0.00045 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01335 0.00047 0.03168 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74104568185551E+00 0.00000000000000E+00 3.62903650502422E-01 9.03934191569706E+00 -3.22315088859028E+00 3.06206021991115E-01 1.24154912910375E+01 -2.94738928607059E+00 -1.18398943214445E-01 9.03934191569706E+00 3.22315088859028E+00 3.06206021991115E-01 1.24154912910375E+01 2.94738928607059E+00 -1.18398943214445E-01 1.41281034637020E+01 0.00000000000000E+00 -2.36053739680994E-01 1.75082303167468E+01 0.00000000000000E+00 -7.42548507607778E-01 7.87319514905581E+00 2.13497306029857E+00 3.35155141934192E+00 6.87478943096741E+00 0.00000000000000E+00 2.54461081745279E+00 7.87319514905581E+00 -2.13497306029857E+00 3.35155141934192E+00 Reduced coordinates (xred) 1.82274296126630E-01 1.82274296126630E-01 1.20865426992407E-02 7.12417245039289E-01 1.68427216776755E-01 1.01982224605248E-02 8.53641814712520E-01 3.56193685086951E-01 -3.94328875095405E-03 1.68427216776755E-01 7.12417245039289E-01 1.01982224605248E-02 3.56193685086951E-01 8.53641814712520E-01 -3.94328875095405E-03 6.88361044865195E-01 6.88361044865195E-01 -7.86179361938038E-03 8.53050357787962E-01 8.53050357787962E-01 -2.47306529736851E-02 2.03438326051199E-01 5.63770217283114E-01 1.11623758213770E-01 3.34959129375523E-01 3.34959129375523E-01 8.47485200424781E-02 5.63770217283114E-01 2.03438326051199E-01 1.11623758213770E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.23864E-03 5.77590E-04 (free atoms) 7.54725492407293E-05 -0.00000000000000E+00 -9.32467746839066E-05 1.25522724667962E-05 3.51907767133569E-04 -7.79557134580422E-04 -1.62097752169069E-04 -5.97524333807433E-04 3.04628871811004E-04 1.25522724667962E-05 -3.51907767133569E-04 -7.79557134580422E-04 -1.62097752169069E-04 5.97524333807433E-04 3.04628871811004E-04 -6.20276583807787E-04 -0.00000000000000E+00 -3.35977211370096E-04 8.59849998279355E-05 -0.00000000000000E+00 2.46473528126291E-04 7.01034744324727E-04 1.23863892588663E-03 9.71762351464520E-04 -6.44159494505785E-04 -0.00000000000000E+00 -8.10917719462494E-04 7.01034744324727E-04 -1.23863892588663E-03 9.71762351464520E-04 Reduced forces (fred) -7.74509243583926E-04 -7.74509243583926E-04 2.79977457345948E-03 1.95624689682736E-03 -2.21387304438225E-03 2.34065387393382E-02 -1.87687414156987E-03 5.20381111884555E-03 -9.14661308693285E-03 -2.21387304438225E-03 1.95624689682736E-03 2.34065387393382E-02 5.20381111884555E-03 -1.87687414156987E-03 -9.14661308693285E-03 6.36536002256215E-03 6.36536002256215E-03 1.00878604846604E-02 -8.82389396492775E-04 -8.82389396492775E-04 -7.40047384392738E-03 1.44847434243320E-04 -1.45330692450944E-02 -2.91775831635829E-02 6.61044959864482E-03 6.61044959864482E-03 2.43481538081626E-02 -1.45330692450944E-02 1.44847434243320E-04 -2.91775831635829E-02 Scale of Primitive Cell (acell) [bohr] 1.18500366592557E+01 1.18500366592557E+01 3.00254307234789E+01 Real space primitive translations (rprimd) [bohr] 1.02621317469154E+01 -5.92501832962785E+00 0.00000000000000E+00 1.02621317469154E+01 5.92501832962785E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00254307234789E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65129166686079E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18497759555814E+01 1.18497759555814E+01 3.00254307234789E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.42316152079590E-05 0.00000000000000E+00 -9.00857000733643E-07 0.00000000000000E+00 -4.51311743318957E-05 0.00000000000000E+00 -9.00857000733643E-07 0.00000000000000E+00 -1.48340025705120E-05 Total energy (etotal) [Ha]= -7.66761612846595E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.24342E-05 Relative =-1.07510E-06 --- Iteration: ( 63/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676261899462 -7.668E+01 3.402E-05 1.544E-02 1.329E-02 1.354E-02 ETOT 2 -76.676188562133 7.334E-05 7.306E-08 2.540E-03 9.448E-03 4.092E-03 ETOT 3 -76.676180822575 7.740E-06 1.487E-07 2.694E-04 1.498E-03 2.830E-03 ETOT 4 -76.676177888247 2.934E-06 7.945E-08 8.305E-05 1.091E-03 1.898E-03 ETOT 5 -76.676177395799 4.924E-07 2.798E-08 3.400E-05 2.484E-04 1.649E-03 ETOT 6 -76.676176709681 6.861E-07 9.031E-09 1.863E-05 2.246E-04 1.496E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.246E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.39290854E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.53613863E-05 sigma(3 1)= -8.84985382E-07 sigma(3 3)= 3.44735413E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87779675 2 1.90363 0.88725776 3 1.20000 2.58898640 4 1.90363 0.88725776 5 1.20000 2.58898640 6 1.90363 0.89238843 7 1.20000 2.58363915 8 1.41465 4.66822425 9 1.50737 2.63448639 10 1.41465 4.66822425 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634341026538332 Compensation charge over fine fft grid = 1.634251913836710 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04176 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00209 0.04176 38.78177 0.00000 -0.00017 0.00001 0.00000 0.02334 -0.03886 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01210 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01239 0.00018 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01223 0.00000 0.00000 -0.01210 0.00000 0.00000 19.60673 0.00000 0.00000 -0.00109 0.02334 0.00000 -0.01239 0.00018 0.00000 19.51809 0.03862 0.00209 -0.03886 0.00000 0.00018 -0.01223 0.00000 0.03862 19.55990 Atom # 10 0.64694 -1.86379 -0.00201 0.00195 0.00080 0.01428 -0.01387 -0.00568 -1.86379 5.43919 0.00545 -0.00529 -0.00218 -0.03895 0.03778 0.01556 -0.00201 0.00545 -0.36428 0.00081 0.00152 1.26547 -0.00436 -0.00820 0.00195 -0.00529 0.00081 -0.36310 0.00032 -0.00436 1.25922 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36241 -0.00820 -0.00181 1.25552 0.01428 -0.03895 1.26547 -0.00436 -0.00820 -1.85490 0.02250 0.04224 -0.01387 0.03778 -0.00436 1.25922 -0.00181 0.02250 -1.82312 0.00978 -0.00568 0.01556 -0.00820 -0.00181 1.25552 0.04224 0.00978 -1.80422 Augmentation waves occupancies Rhoij: Atom # 1 1.18398 -0.00147 0.00000 0.03717 -0.04290 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17867 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03717 -0.00001 0.00000 0.63736 0.23756 0.00000 -0.00060 -0.00036 -0.04290 0.00024 0.00000 0.23756 0.88852 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03322 -0.00175 -0.00185 0.01029 0.00966 -0.00928 -0.00317 0.03322 0.00234 0.02835 -0.02603 -0.01082 0.00149 -0.00110 -0.00065 -0.00175 0.02835 1.87760 0.02372 0.01434 0.05180 -0.00596 -0.01335 -0.00185 -0.02603 0.02372 1.80867 0.06712 -0.00590 0.03554 0.00046 0.01029 -0.01082 0.01434 0.06712 1.81992 -0.01344 0.00045 0.03169 0.00966 0.00149 0.05180 -0.00590 -0.01344 0.00191 -0.00041 -0.00068 -0.00928 -0.00110 -0.00596 0.03554 0.00045 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01335 0.00046 0.03169 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74134749295468E+00 0.00000000000000E+00 3.62993100857871E-01 9.03858045377990E+00 -3.22204999259601E+00 3.04722843827548E-01 1.24148783613473E+01 -2.94769059595681E+00 -1.16084155645069E-01 9.03858045377990E+00 3.22204999259601E+00 3.04722843827548E-01 1.24148783613473E+01 2.94769059595681E+00 -1.16084155645069E-01 1.41274094808553E+01 0.00000000000000E+00 -2.37734995092186E-01 1.75076874492528E+01 0.00000000000000E+00 -7.40200643239662E-01 7.87334881849115E+00 2.13500173861956E+00 3.35043716216458E+00 6.87533445485213E+00 0.00000000000000E+00 2.54416730184909E+00 7.87334881849115E+00 -2.13500173861956E+00 3.35043716216458E+00 Reduced coordinates (xred) 1.82294116342093E-01 1.82294116342093E-01 1.20898610908488E-02 7.12307229302666E-01 1.68487746257056E-01 1.01491098436220E-02 8.53661331489926E-01 3.56148387943047E-01 -3.86630300487965E-03 1.68487746257056E-01 7.12307229302666E-01 1.01491098436220E-02 3.56148387943047E-01 8.53661331489926E-01 -3.86630300487965E-03 6.88346546896552E-01 6.88346546896552E-01 -7.91801017789467E-03 8.53047844062890E-01 8.53047844062890E-01 -2.46531488752135E-02 2.03449101886652E-01 5.63795944569284E-01 1.11589778947473E-01 3.34995084354972E-01 3.34995084354972E-01 8.47361263851644E-02 5.63795944569284E-01 2.03449101886652E-01 1.11589778947473E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49571E-03 8.13152E-04 (free atoms) -5.07934059181841E-05 -0.00000000000000E+00 -7.11451530293489E-04 7.89653360616510E-05 2.42049749961705E-04 -1.49570973609624E-03 -4.63571223509590E-05 -4.06795539585547E-04 1.10388647550029E-03 7.89653360616510E-05 -2.42049749961705E-04 -1.49570973609624E-03 -4.63571223509590E-05 4.06795539585547E-04 1.10388647550029E-03 -7.04567497151440E-04 -0.00000000000000E+00 -1.23940840575497E-03 -4.17424345650067E-05 -0.00000000000000E+00 1.06476620768685E-03 7.55303185307079E-04 1.27383460278365E-03 1.24715502917988E-03 -7.78719460400911E-04 -0.00000000000000E+00 -8.24569808806235E-04 7.55303185307079E-04 -1.27383460278365E-03 1.24715502917988E-03 Reduced forces (fred) 5.21233997300293E-04 5.21233997300293E-04 2.13610392336757E-02 6.23779019525611E-04 -2.24443890714461E-03 4.49080689189923E-02 -1.93449384854261E-03 2.88591294515723E-03 -3.31437368656137E-02 -2.24443890714461E-03 6.23779019525611E-04 4.49080689189923E-02 2.88591294515723E-03 -1.93449384854261E-03 -3.31437368656137E-02 7.23016159813440E-03 7.23016159813440E-03 3.72127270159327E-02 4.28354343089545E-04 4.28354343089545E-04 -3.19691669335621E-02 -2.03521715149835E-04 -1.52980848943928E-02 -3.74453161943407E-02 7.99109746202277E-03 7.99109746202277E-03 2.47573689658780E-02 -1.52980848943928E-02 -2.03521715149835E-04 -3.74453161943407E-02 Scale of Primitive Cell (acell) [bohr] 1.18497041501758E+01 1.18497041501758E+01 3.00245882173642E+01 Real space primitive translations (rprimd) [bohr] 1.02618437940522E+01 -5.92485207508788E+00 0.00000000000000E+00 1.02618437940522E+01 5.92485207508788E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00245882173642E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65098431247844E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18494434538168E+01 1.18494434538168E+01 3.00245882173642E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.39290854290342E-06 0.00000000000000E+00 -8.84985381608082E-07 0.00000000000000E+00 -2.53613863302553E-05 0.00000000000000E+00 -8.84985381608082E-07 0.00000000000000E+00 3.44735413229771E-06 Total energy (etotal) [Ha]= -7.66761767096814E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.54250E-05 Relative =-2.01171E-07 --- Iteration: ( 64/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676214316628 -7.668E+01 1.898E-07 8.144E-03 1.151E-02 1.045E-02 ETOT 2 -76.676177199323 3.712E-05 1.839E-08 9.631E-04 8.317E-03 2.132E-03 ETOT 3 -76.676173360667 3.839E-06 7.519E-08 1.321E-04 1.414E-03 1.137E-03 ETOT 4 -76.676172049348 1.311E-06 4.327E-08 4.361E-05 7.666E-04 1.349E-03 ETOT 5 -76.676171829572 2.198E-07 1.752E-08 1.851E-05 1.647E-04 1.313E-03 ETOT 6 -76.676171437849 3.917E-07 6.831E-09 6.837E-06 2.021E-04 1.318E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.021E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.28182744E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.70604678E-05 sigma(3 1)= -9.67979020E-07 sigma(3 3)= -7.47645901E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87776950 2 1.90363 0.88701377 3 1.20000 2.58713847 4 1.90363 0.88701377 5 1.20000 2.58713847 6 1.90363 0.89238605 7 1.20000 2.57733337 8 1.41465 4.66876056 9 1.50737 2.63365378 10 1.41465 4.66876056 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634199624165898 Compensation charge over fine fft grid = 1.634216867074003 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04152 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00207 0.04152 38.78390 0.00000 -0.00017 0.00001 0.00000 0.02321 -0.03852 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01246 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01275 0.00018 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01258 0.00000 0.00000 -0.01246 0.00000 0.00000 19.61865 0.00000 0.00000 -0.00109 0.02321 0.00000 -0.01275 0.00018 0.00000 19.53005 0.03865 0.00207 -0.03852 0.00000 0.00018 -0.01258 0.00000 0.03865 19.57187 Atom # 10 0.64687 -1.86357 -0.00201 0.00195 0.00080 0.01428 -0.01388 -0.00568 -1.86357 5.43847 0.00545 -0.00529 -0.00218 -0.03895 0.03779 0.01555 -0.00201 0.00545 -0.36415 0.00081 0.00152 1.26480 -0.00436 -0.00820 0.00195 -0.00529 0.00081 -0.36298 0.00032 -0.00436 1.25855 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36228 -0.00820 -0.00181 1.25485 0.01428 -0.03895 1.26480 -0.00436 -0.00820 -1.85135 0.02250 0.04223 -0.01388 0.03779 -0.00436 1.25855 -0.00181 0.02250 -1.81958 0.00980 -0.00568 0.01555 -0.00820 -0.00181 1.25485 0.04223 0.00980 -1.80066 Augmentation waves occupancies Rhoij: Atom # 1 1.18397 -0.00147 0.00000 0.03721 -0.04248 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17847 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03721 -0.00001 0.00000 0.63743 0.23783 0.00000 -0.00060 -0.00036 -0.04248 0.00024 0.00000 0.23783 0.88862 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03321 -0.00169 -0.00189 0.01027 0.00967 -0.00928 -0.00317 0.03321 0.00234 0.02835 -0.02604 -0.01081 0.00149 -0.00110 -0.00065 -0.00169 0.02835 1.87763 0.02368 0.01423 0.05180 -0.00596 -0.01335 -0.00189 -0.02604 0.02368 1.80868 0.06712 -0.00591 0.03554 0.00046 0.01027 -0.01081 0.01423 0.06712 1.81994 -0.01344 0.00045 0.03168 0.00967 0.00149 0.05180 -0.00591 -0.01344 0.00191 -0.00041 -0.00068 -0.00928 -0.00110 -0.00596 0.03554 0.00045 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01335 0.00046 0.03168 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74069526864013E+00 0.00000000000000E+00 3.64078732143567E-01 9.03898237138389E+00 -3.22205754750971E+00 3.05075725856944E-01 1.24155965089236E+01 -2.94710353475746E+00 -1.15832772592347E-01 9.03898237138389E+00 3.22205754750971E+00 3.05075725856944E-01 1.24155965089236E+01 2.94710353475746E+00 -1.15832772592347E-01 1.41293710187997E+01 0.00000000000000E+00 -2.35039728954744E-01 1.75094596293083E+01 0.00000000000000E+00 -7.42988415342862E-01 7.87236140623064E+00 2.13492365309273E+00 3.34980232267586E+00 6.87465132812329E+00 0.00000000000000E+00 2.54347309958481E+00 7.87236140623064E+00 -2.13492365309273E+00 3.34980232267586E+00 Reduced coordinates (xred) 1.82257526058408E-01 1.82257526058408E-01 1.21256990740889E-02 7.12308646645277E-01 1.68502243728522E-01 1.01605947284277E-02 8.53624246642946E-01 3.56223517876204E-01 -3.85782859411385E-03 1.68502243728522E-01 7.12308646645277E-01 1.01605947284277E-02 3.56223517876204E-01 8.53624246642946E-01 -3.85782859411385E-03 6.88423948413192E-01 6.88423948413192E-01 -7.82803490602357E-03 8.53111671889119E-01 8.53111671889119E-01 -2.47453452909442E-02 2.03402211331553E-01 5.63726362955590E-01 1.11565689880601E-01 3.34952957564327E-01 3.34952957564327E-01 8.47107690883847E-02 5.63726362955590E-01 2.03402211331553E-01 1.11565689880601E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31842E-03 6.52041E-04 (free atoms) -7.09122336058948E-05 -0.00000000000000E+00 -2.74423595494825E-04 1.25422282047407E-04 1.65139205081616E-04 -9.75000039135791E-04 -8.07178815899541E-05 -4.92850455486686E-04 4.07624287543970E-04 1.25422282047407E-04 -1.65139205081616E-04 -9.75000039135791E-04 -8.07178815899541E-05 4.92850455486686E-04 4.07624287543970E-04 -6.72026136012133E-04 -0.00000000000000E+00 -5.24959835129403E-04 -6.38201460402041E-05 -0.00000000000000E+00 3.77477128204222E-04 7.55289368789966E-04 1.31842288093190E-03 1.21744181852341E-03 -7.93229022836607E-04 -0.00000000000000E+00 -8.78225831443172E-04 7.55289368789966E-04 -1.31842288093190E-03 1.21744181852341E-03 Reduced forces (fred) 7.27709473718158E-04 7.27709473718158E-04 8.23967295473578E-03 -3.08646652112094E-04 -2.26554903233076E-03 2.92747474532852E-02 -2.09180696912187E-03 3.74847928487268E-03 -1.22390744560914E-02 -2.26554903233076E-03 -3.08646652112094E-04 2.92747474532852E-02 3.74847928487268E-03 -2.09180696912187E-03 -1.22390744560914E-02 6.89640927798364E-03 6.89640927798364E-03 1.57621189535062E-02 6.54929657774484E-04 6.54929657774484E-04 -1.13338945169324E-02 6.08006250575653E-05 -1.55625328683746E-02 -3.65541542007850E-02 8.14020720253284E-03 8.14020720253284E-03 2.63690650158729E-02 -1.55625328683746E-02 6.08006250575653E-05 -3.65541542007850E-02 Scale of Primitive Cell (acell) [bohr] 1.18500169554014E+01 1.18500169554014E+01 3.00253807981725E+01 Real space primitive translations (rprimd) [bohr] 1.02621146833776E+01 -5.92500847770071E+00 0.00000000000000E+00 1.02621146833776E+01 5.92500847770071E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00253807981725E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65127345314516E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18497562521606E+01 1.18497562521606E+01 3.00253807981725E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.28182743618127E-06 0.00000000000000E+00 -9.67979020306426E-07 0.00000000000000E+00 -3.70604678334460E-05 0.00000000000000E+00 -9.67979020306426E-07 0.00000000000000E+00 -7.47645901073559E-06 Total energy (etotal) [Ha]= -7.66761714378486E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.27183E-06 Relative = 6.87545E-08 --- Iteration: ( 65/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676177881328 -7.668E+01 3.298E-07 5.469E-03 4.690E-03 4.312E-03 ETOT 2 -76.676165080962 1.280E-05 1.317E-08 3.061E-04 4.061E-03 1.536E-03 ETOT 3 -76.676164395779 6.852E-07 2.804E-08 7.303E-05 7.883E-04 1.505E-03 ETOT 4 -76.676164275537 1.202E-07 1.034E-08 6.408E-06 1.971E-04 1.493E-03 ETOT 5 -76.676164282640 -7.103E-09 3.541E-09 2.486E-06 4.355E-05 1.512E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.355E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.60845025E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.33822967E-05 sigma(3 1)= -1.09510923E-06 sigma(3 3)= -4.19247570E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87708967 2 1.90363 0.88698408 3 1.20000 2.58953512 4 1.90363 0.88698408 5 1.20000 2.58953512 6 1.90363 0.89250543 7 1.20000 2.57743795 8 1.41465 4.66928465 9 1.50737 2.63491243 10 1.41465 4.66928465 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634399272199257 Compensation charge over fine fft grid = 1.634419514268926 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04157 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00206 0.04157 38.78312 0.00000 -0.00017 0.00001 0.00000 0.02336 -0.03823 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01238 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01267 0.00018 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01251 0.00000 0.00000 -0.01238 0.00000 0.00000 19.61582 0.00000 0.00000 -0.00109 0.02336 0.00000 -0.01267 0.00018 0.00000 19.52721 0.03869 0.00206 -0.03823 0.00000 0.00018 -0.01251 0.00000 0.03869 19.56907 Atom # 10 0.64690 -1.86366 -0.00201 0.00195 0.00080 0.01429 -0.01388 -0.00567 -1.86366 5.43877 0.00545 -0.00529 -0.00217 -0.03898 0.03779 0.01553 -0.00201 0.00545 -0.36421 0.00081 0.00152 1.26512 -0.00436 -0.00820 0.00195 -0.00529 0.00081 -0.36303 0.00032 -0.00436 1.25886 -0.00182 0.00080 -0.00217 0.00152 0.00032 -0.36234 -0.00820 -0.00182 1.25516 0.01429 -0.03898 1.26512 -0.00436 -0.00820 -1.85306 0.02249 0.04222 -0.01388 0.03779 -0.00436 1.25886 -0.00182 0.02249 -1.82121 0.00982 -0.00567 0.01553 -0.00820 -0.00182 1.25516 0.04222 0.00982 -1.80228 Augmentation waves occupancies Rhoij: Atom # 1 1.18425 -0.00148 0.00000 0.03750 -0.04199 0.00000 -0.00007 0.00021 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17885 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03750 -0.00001 0.00000 0.63760 0.23820 0.00000 -0.00060 -0.00036 -0.04199 0.00024 0.00000 0.23820 0.88922 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00473 0.03324 -0.00162 -0.00199 0.01022 0.00968 -0.00929 -0.00317 0.03324 0.00234 0.02837 -0.02603 -0.01079 0.00149 -0.00110 -0.00065 -0.00162 0.02837 1.87791 0.02357 0.01405 0.05184 -0.00596 -0.01335 -0.00199 -0.02603 0.02357 1.80902 0.06711 -0.00591 0.03555 0.00045 0.01022 -0.01079 0.01405 0.06711 1.82024 -0.01344 0.00044 0.03169 0.00968 0.00149 0.05184 -0.00591 -0.01344 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00596 0.03555 0.00044 -0.00041 0.00106 0.00010 -0.00317 -0.00065 -0.01335 0.00045 0.03169 -0.00068 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.73979494922807E+00 0.00000000000000E+00 3.65832601674833E-01 9.03916632283962E+00 -3.22171475041468E+00 3.04742157975606E-01 1.24161965335762E+01 -2.94637637555130E+00 -1.14170470491183E-01 9.03916632283962E+00 3.22171475041468E+00 3.04742157975606E-01 1.24161965335762E+01 2.94637637555130E+00 -1.14170470491183E-01 1.41316383003501E+01 0.00000000000000E+00 -2.32735383908108E-01 1.75113367332762E+01 0.00000000000000E+00 -7.45218959239391E-01 7.87088759358208E+00 2.13489420344969E+00 3.34820556018882E+00 6.87391903261678E+00 0.00000000000000E+00 2.54228254275634E+00 7.87088759358208E+00 -2.13489420344969E+00 3.34820556018882E+00 Reduced coordinates (xred) 1.82211615634423E-01 1.82211615634423E-01 1.21839752797029E-02 7.12280690162597E-01 1.68538243513346E-01 1.01493713312034E-02 8.53582541599253E-01 3.56310118897768E-01 -3.80242270308388E-03 1.68538243513346E-01 7.12280690162597E-01 1.01493713312034E-02 3.56310118897768E-01 8.53582541599253E-01 -3.80242270308388E-03 6.88526692298884E-01 6.88526692298884E-01 -7.75120137261301E-03 8.53193557777088E-01 8.53193557777088E-01 -2.48193554532056E-02 2.03330606915587E-01 5.63645745731529E-01 1.11511258400541E-01 3.34913520574662E-01 3.34913520574662E-01 8.46701674841308E-02 5.63645745731529E-01 2.03330606915587E-01 1.11511258400541E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51225E-03 8.14725E-04 (free atoms) -2.00416152292403E-04 -0.00000000000000E+00 -5.66110850147354E-04 2.63410047140263E-04 1.55295488398255E-04 -1.27271261233600E-03 -8.67033427945820E-05 -5.25994518805316E-04 6.88560273586944E-04 2.63410047140263E-04 -1.55295488398255E-04 -1.27271261233600E-03 -8.67033427945820E-05 5.25994518805316E-04 6.88560273586944E-04 -8.24786753410071E-04 -0.00000000000000E+00 -8.99065179484869E-04 -1.27815128600325E-04 -0.00000000000000E+00 7.27499915797832E-04 8.92723084907830E-04 1.51225188040702E-03 1.47444707775528E-03 -9.85841544204223E-04 -0.00000000000000E+00 -1.04291336417806E-03 8.92723084907830E-04 -1.51225188040702E-03 1.47444707775528E-03 Reduced forces (fred) 2.05671661347493E-03 2.05671661347493E-03 1.69978845484664E-02 -1.78303703104400E-03 -3.62331184765492E-03 3.82141095551046E-02 -2.22678731822313E-03 4.00632657720718E-03 -2.06745163637913E-02 -3.62331184765492E-03 -1.78303703104400E-03 3.82141095551046E-02 4.00632657720718E-03 -2.22678731822313E-03 -2.06745163637913E-02 8.46415121191231E-03 8.46415121191231E-03 2.69950772334644E-02 1.31166822353813E-03 1.31166822353813E-03 -2.18437070664372E-02 -2.01123722394092E-04 -1.81215351946749E-02 -4.42713316552479E-02 1.01169324878585E-02 1.01169324878585E-02 3.13142222123759E-02 -1.81215351946749E-02 -2.01123722394092E-04 -4.42713316552479E-02 Scale of Primitive Cell (acell) [bohr] 1.18501499019182E+01 1.18501499019182E+01 3.00257176559007E+01 Real space primitive translations (rprimd) [bohr] 1.02622298150611E+01 -5.92507495095908E+00 0.00000000000000E+00 1.02622298150611E+01 5.92507495095908E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00257176559007E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65139634652206E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18498891957525E+01 1.18498891957525E+01 3.00257176559007E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.60845024949594E-06 0.00000000000000E+00 -1.09510923326984E-06 0.00000000000000E+00 -3.33822967486948E-05 0.00000000000000E+00 -1.09510923326984E-06 0.00000000000000E+00 -4.19247569853618E-06 Total energy (etotal) [Ha]= -7.66761642826400E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.15521E-06 Relative = 9.33172E-08 --- Iteration: ( 66/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676344698337 -7.668E+01 2.419E-05 5.355E-02 1.911E-02 1.984E-02 ETOT 2 -76.676205242057 1.395E-04 9.177E-08 1.181E-02 1.448E-02 5.361E-03 ETOT 3 -76.676186138923 1.910E-05 6.726E-07 7.945E-04 2.346E-03 3.445E-03 ETOT 4 -76.676182030874 4.108E-06 1.890E-07 2.111E-04 1.702E-03 2.071E-03 ETOT 5 -76.676181618922 4.120E-07 5.226E-08 4.650E-05 3.635E-04 1.707E-03 ETOT 6 -76.676180969503 6.494E-07 2.874E-08 2.272E-05 2.437E-04 1.463E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.437E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.11202699E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.56573249E-05 sigma(3 1)= -7.94446799E-07 sigma(3 3)= 3.09193224E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87788357 2 1.90363 0.88727971 3 1.20000 2.58845648 4 1.90363 0.88727971 5 1.20000 2.58845648 6 1.90363 0.89172553 7 1.20000 2.58349253 8 1.41465 4.66778593 9 1.50737 2.63343538 10 1.41465 4.66778593 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634273393449181 Compensation charge over fine fft grid = 1.634108731561975 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04176 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00210 0.04176 38.78195 0.00000 -0.00017 0.00002 0.00000 0.02329 -0.03909 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01210 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01239 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01222 0.00000 0.00000 -0.01210 0.00000 0.00000 19.60678 0.00000 0.00000 -0.00109 0.02329 0.00000 -0.01239 0.00018 0.00000 19.51812 0.03859 0.00210 -0.03909 0.00000 0.00018 -0.01222 0.00000 0.03859 19.55994 Atom # 10 0.64693 -1.86377 -0.00201 0.00195 0.00080 0.01428 -0.01387 -0.00568 -1.86377 5.43913 0.00545 -0.00528 -0.00218 -0.03894 0.03778 0.01557 -0.00201 0.00545 -0.36426 0.00081 0.00152 1.26539 -0.00436 -0.00820 0.00195 -0.00528 0.00081 -0.36309 0.00032 -0.00436 1.25915 -0.00181 0.00080 -0.00218 0.00152 0.00032 -0.36240 -0.00820 -0.00181 1.25546 0.01428 -0.03894 1.26539 -0.00436 -0.00820 -1.85450 0.02251 0.04224 -0.01387 0.03778 -0.00436 1.25915 -0.00181 0.02251 -1.82278 0.00976 -0.00568 0.01557 -0.00820 -0.00181 1.25546 0.04224 0.00976 -1.80387 Augmentation waves occupancies Rhoij: Atom # 1 1.18380 -0.00147 0.00000 0.03704 -0.04320 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17846 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03704 -0.00001 0.00000 0.63715 0.23730 0.00000 -0.00060 -0.00036 -0.04320 0.00024 0.00000 0.23730 0.88821 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00466 0.03321 -0.00178 -0.00180 0.01035 0.00966 -0.00927 -0.00317 0.03321 0.00234 0.02834 -0.02604 -0.01083 0.00149 -0.00110 -0.00065 -0.00178 0.02834 1.87747 0.02379 0.01442 0.05178 -0.00596 -0.01335 -0.00180 -0.02604 0.02379 1.80852 0.06713 -0.00591 0.03555 0.00047 0.01035 -0.01083 0.01442 0.06713 1.81972 -0.01344 0.00046 0.03168 0.00966 0.00149 0.05178 -0.00591 -0.01344 0.00191 -0.00041 -0.00068 -0.00927 -0.00110 -0.00596 0.03555 0.00046 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01335 0.00047 0.03168 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74202380787585E+00 0.00000000000000E+00 3.62035294803795E-01 9.03807245454600E+00 -3.22152375431865E+00 3.04320566171606E-01 1.24145647174135E+01 -2.94813701968935E+00 -1.16334251025004E-01 9.03807245454600E+00 3.22152375431865E+00 3.04320566171606E-01 1.24145647174135E+01 2.94813701968935E+00 -1.16334251025004E-01 1.41263604937046E+01 0.00000000000000E+00 -2.38153308938607E-01 1.75070645359377E+01 0.00000000000000E+00 -7.39202581889160E-01 7.87435830892578E+00 2.13498001208569E+00 3.35109861055039E+00 6.87599965026839E+00 0.00000000000000E+00 2.54453125382231E+00 7.87435830892578E+00 -2.13498001208569E+00 3.35109861055039E+00 Reduced coordinates (xred) 1.82326987376055E-01 1.82326987376055E-01 1.20579549546740E-02 7.12237748270806E-01 1.68507328153115E-01 1.01357070190264E-02 8.53683339987603E-01 3.56095272188538E-01 -3.87463095084544E-03 1.68507328153115E-01 7.12237748270806E-01 1.01357070190264E-02 3.56095272188538E-01 8.53683339987603E-01 -3.87463095084544E-03 6.88295126819976E-01 6.88295126819976E-01 -7.93193899242498E-03 8.53017110131007E-01 8.53017110131007E-01 -2.46198963546600E-02 2.03500030629063E-01 5.63843044508141E-01 1.11611759059531E-01 3.35027345040835E-01 3.35027345040835E-01 8.47482101323233E-02 5.63843044508141E-01 2.03500030629063E-01 1.11611759059531E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46331E-03 7.59283E-04 (free atoms) -6.52512745520220E-05 -0.00000000000000E+00 -6.16911545641227E-04 5.84386500463664E-05 1.39721163990163E-04 -1.46330957876820E-03 -3.59623122108700E-05 -3.67524159821815E-04 1.03206764201740E-03 5.84386500463664E-05 -1.39721163990163E-04 -1.46330957876820E-03 -3.59623122108700E-05 3.67524159821815E-04 1.03206764201740E-03 -5.71071172242151E-04 -0.00000000000000E+00 -1.20327901228420E-03 -1.07507169740118E-04 -0.00000000000000E+00 1.06521041200781E-03 6.86334712086637E-04 1.15050659528357E-03 1.16409114414497E-03 -6.73792483309976E-04 -0.00000000000000E+00 -7.10718268870734E-04 6.86334712086637E-04 -1.15050659528357E-03 1.16409114414497E-03 Reduced forces (fred) 6.69598687451294E-04 6.69598687451294E-04 1.85225234406363E-02 2.28139032519310E-04 -1.42751616763643E-03 4.39352872630534E-02 -1.80848746255690E-03 2.54656705470078E-03 -3.09874198767339E-02 -1.42751616763643E-03 2.28139032519310E-04 4.39352872630534E-02 2.54656705470078E-03 -1.80848746255690E-03 -3.09874198767339E-02 5.86024579596150E-03 5.86024579596150E-03 3.61279730751246E-02 1.10322227793719E-03 1.10322227793719E-03 -3.19825183448568E-02 -2.26478319084697E-04 -1.38596472170251E-02 -3.49513729428593E-02 6.91435631773307E-03 6.91435631773307E-03 2.13390329421756E-02 -1.38596472170251E-02 -2.26478319084697E-04 -3.49513729428593E-02 Scale of Primitive Cell (acell) [bohr] 1.18497094704444E+01 1.18497094704444E+01 3.00246016977746E+01 Real space primitive translations (rprimd) [bohr] 1.02618484014048E+01 -5.92485473522219E+00 0.00000000000000E+00 1.02618484014048E+01 5.92485473522219E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00246016977746E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65098923012678E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18494487739683E+01 1.18494487739683E+01 3.00246016977746E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.11202698897964E-06 0.00000000000000E+00 -7.94446798839599E-07 0.00000000000000E+00 -2.56573249136844E-05 0.00000000000000E+00 -7.94446798839599E-07 0.00000000000000E+00 3.09193224096710E-06 Total energy (etotal) [Ha]= -7.66761809695035E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.66869E-05 Relative =-2.17628E-07 --- Iteration: ( 67/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.719280676641 -7.672E+01 7.102E-04 1.319E+01 3.372E-01 3.361E-01 ETOT 2 -76.678027707874 4.125E-02 2.190E-05 9.254E-01 2.625E-01 7.360E-02 ETOT 3 -76.674962871483 3.065E-03 9.814E-05 1.805E-01 5.098E-02 2.566E-02 ETOT 4 -76.674320716109 6.422E-04 6.800E-05 3.418E-02 1.752E-02 1.060E-02 ETOT 5 -76.674253418152 6.730E-05 9.180E-06 1.471E-02 4.414E-03 7.394E-03 ETOT 6 -76.674095891799 1.575E-04 1.722E-05 4.009E-03 4.178E-03 8.257E-03 ETOT 7 -76.674073557676 2.233E-05 2.647E-06 2.042E-03 1.965E-03 8.283E-03 ETOT 8 -76.674073973822 -4.161E-07 3.151E-06 1.018E-03 1.855E-03 8.493E-03 ETOT 9 -76.674094657390 -2.068E-05 2.060E-06 5.257E-04 1.536E-03 8.796E-03 ETOT 10 -76.674129232524 -3.458E-05 1.070E-06 2.798E-04 6.790E-04 9.153E-03 ETOT 11 -76.674169636581 -4.040E-05 1.312E-06 1.642E-04 4.534E-04 9.339E-03 ETOT 12 -76.674193179484 -2.354E-05 5.238E-07 1.079E-04 3.307E-04 9.404E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 3.307E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14549804E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.20226266E-05 sigma(3 1)= -7.09543513E-06 sigma(3 3)= -3.33346080E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88935215 2 1.90363 0.88720780 3 1.20000 2.59344772 4 1.90363 0.88720780 5 1.20000 2.59344772 6 1.90363 0.89125201 7 1.20000 2.58568106 8 1.41465 4.68334916 9 1.50737 2.67946865 10 1.41465 4.68334916 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.639729276038862 Compensation charge over fine fft grid = 1.639745761242153 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04015 0.00000 -0.00000 0.00012 0.00000 -0.00117 0.00137 0.04015 38.78512 0.00000 -0.00028 -0.00011 0.00000 0.02640 -0.02361 0.00000 0.00000 0.07300 0.00000 0.00000 -0.01454 0.00000 0.00000 -0.00000 -0.00028 0.00000 0.07307 -0.00003 0.00000 -0.01490 0.00016 0.00012 -0.00011 0.00000 -0.00003 0.07304 0.00000 0.00016 -0.01476 0.00000 0.00000 -0.01454 0.00000 0.00000 19.68010 0.00000 0.00000 -0.00117 0.02640 0.00000 -0.01490 0.00016 0.00000 19.59204 0.04045 0.00137 -0.02361 0.00000 0.00016 -0.01476 0.00000 0.04045 19.63529 Atom # 10 0.64685 -1.86350 -0.00206 0.00196 0.00074 0.01459 -0.01392 -0.00528 -1.86350 5.43825 0.00557 -0.00530 -0.00202 -0.03977 0.03787 0.01445 -0.00206 0.00557 -0.36448 0.00080 0.00152 1.26644 -0.00430 -0.00816 0.00196 -0.00530 0.00080 -0.36318 0.00035 -0.00430 1.25953 -0.00199 0.00074 -0.00202 0.00152 0.00035 -0.36249 -0.00816 -0.00199 1.25589 0.01459 -0.03977 1.26644 -0.00430 -0.00816 -1.85946 0.02218 0.04193 -0.01392 0.03787 -0.00430 1.25953 -0.00199 0.02218 -1.82429 0.01069 -0.00528 0.01445 -0.00816 -0.00199 1.25589 0.04193 0.01069 -1.80565 Augmentation waves occupancies Rhoij: Atom # 1 1.19379 -0.00152 0.00000 0.04742 -0.01917 0.00000 -0.00008 0.00015 -0.00152 0.00000 0.00000 -0.00001 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18805 0.00000 0.00000 -0.00170 0.00000 0.00000 0.04742 -0.00001 0.00000 0.64516 0.25461 0.00000 -0.00061 -0.00038 -0.01917 0.00019 0.00000 0.25461 0.91168 0.00000 -0.00038 -0.00120 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00061 -0.00038 0.00000 0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00038 -0.00120 0.00000 0.00000 0.00000 Atom # 10 2.00627 0.03422 0.00134 -0.00526 0.00804 0.01004 -0.00946 -0.00303 0.03422 0.00239 0.02878 -0.02585 -0.00996 0.00152 -0.00111 -0.00064 0.00134 0.02878 1.88646 0.01937 0.00757 0.05302 -0.00598 -0.01334 -0.00526 -0.02585 0.01937 1.81971 0.06638 -0.00591 0.03571 0.00016 0.00804 -0.00996 0.00757 0.06638 1.83063 -0.01341 0.00015 0.03211 0.01004 0.00152 0.05302 -0.00591 -0.01341 0.00197 -0.00042 -0.00069 -0.00946 -0.00111 -0.00598 0.03571 0.00015 -0.00042 0.00107 0.00008 -0.00303 -0.00064 -0.01334 0.00016 0.03211 -0.00069 0.00008 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.69740962803062E+00 0.00000000000000E+00 4.36799522694156E-01 9.05897991426192E+00 -3.22379942237657E+00 3.10182986172049E-01 1.24448262005948E+01 -2.91420765408021E+00 -6.87970668820165E-02 9.05897991426192E+00 3.22379942237657E+00 3.10182986172049E-01 1.24448262005948E+01 2.91420765408021E+00 -6.87970668820165E-02 1.42270751101939E+01 0.00000000000000E+00 -1.38619451694881E-01 1.75888799445726E+01 0.00000000000000E+00 -8.50225658118808E-01 7.80460221074334E+00 2.13387556780761E+00 3.29204292580742E+00 6.83421033009491E+00 0.00000000000000E+00 2.49783080853119E+00 7.80460221074334E+00 -2.13387556780761E+00 3.29204292580742E+00 Reduced coordinates (xred) 1.80048008834995E-01 1.80048008834995E-01 1.45395593824596E-02 7.13031914747151E-01 1.69235109860468E-01 1.03249287431914E-02 8.51796850485719E-01 3.60222591843762E-01 -2.29001861792444E-03 1.69235109860468E-01 7.13031914747151E-01 1.03249287431914E-02 3.60222591843762E-01 8.51796850485719E-01 -2.29001861792444E-03 6.92797607740504E-01 6.92797607740504E-01 -4.61416655643402E-03 8.56503100887108E-01 8.56503100887108E-01 -2.83010987934732E-02 2.00077535535505E-01 5.60023848493182E-01 1.09580828555295E-01 3.32796764676719E-01 3.32796764676719E-01 8.31442286016544E-02 5.60023848493182E-01 2.00077535535505E-01 1.09580828555295E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.40390E-03 4.98498E-03 (free atoms) -2.97595371571371E-03 -0.00000000000000E+00 -5.29854828593670E-03 3.00553130636575E-03 8.96852050342286E-04 -5.17110490738365E-03 -1.02782446972422E-03 -3.60461469680048E-03 1.58673321610445E-03 3.00553130636575E-03 -8.96852050342286E-04 -5.17110490738365E-03 -1.02782446972422E-03 3.60461469680048E-03 1.58673321610445E-03 -4.51479172147913E-03 -0.00000000000000E+00 -4.92898964989428E-03 -1.82674033719659E-03 -0.00000000000000E+00 6.28452861053386E-03 6.15268880713368E-03 8.79635175274519E-03 9.40390077405718E-03 -6.94330551316097E-03 -0.00000000000000E+00 -7.69604884025885E-03 6.15268880713368E-03 -8.79635175274519E-03 9.40390077405718E-03 Reduced forces (fred) 3.05566276246282E-02 3.05566276246282E-02 1.59179745505986E-01 -2.55435031397044E-02 -3.61771482654906E-02 1.55351073298101E-01 -1.08157547869024E-02 3.19228368083792E-02 -4.76688662431901E-02 -3.61771482654906E-02 -2.55435031397044E-02 1.55351073298101E-01 3.19228368083792E-02 -1.08157547869024E-02 -4.76688662431901E-02 4.63571757542963E-02 4.63571757542963E-02 1.48077412100644E-01 1.87566842709504E-02 1.87566842709504E-02 -1.88800707451327E-01 -1.10272922031954E-02 -1.15322401864350E-01 -2.82513332180256E-01 7.12927758013887E-02 7.12927758013887E-02 2.31205800095387E-01 -1.15322401864350E-01 -1.10272922031954E-02 -2.82513332180256E-01 Scale of Primitive Cell (acell) [bohr] 1.18566324531765E+01 1.18566324531765E+01 3.00421430391561E+01 Real space primitive translations (rprimd) [bohr] 1.02678437044508E+01 -5.92831622658825E+00 0.00000000000000E+00 1.02678437044508E+01 5.92831622658825E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00421430391561E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65739204664340E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18563716043932E+01 1.18563716043932E+01 3.00421430391561E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.14549803847848E-05 0.00000000000000E+00 -7.09543512860154E-06 0.00000000000000E+00 -6.20226266198625E-05 0.00000000000000E+00 -7.09543512860154E-06 0.00000000000000E+00 -3.33346080283632E-05 Total energy (etotal) [Ha]= -7.66741931794844E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.98779E-03 Relative = 2.59248E-05 --- Iteration: ( 68/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.743744040176 -7.674E+01 4.234E-03 2.299E+01 3.824E-01 3.887E-01 ETOT 2 -76.684228170155 5.952E-02 8.259E-05 3.609E+00 2.885E-01 1.001E-01 ETOT 3 -76.677939543481 6.289E-03 2.123E-04 3.756E-01 4.844E-02 5.168E-02 ETOT 4 -76.676248568494 1.691E-03 1.208E-04 6.726E-02 3.086E-02 2.082E-02 ETOT 5 -76.676113240984 1.353E-04 1.658E-05 2.059E-02 7.978E-03 1.557E-02 ETOT 6 -76.675878260540 2.350E-04 1.408E-05 9.521E-03 4.872E-03 1.070E-02 ETOT 7 -76.675784752526 9.351E-05 7.338E-06 3.349E-03 4.019E-03 6.751E-03 ETOT 8 -76.675777381686 7.371E-06 2.574E-06 1.381E-03 2.532E-03 4.280E-03 ETOT 9 -76.675819977573 -4.260E-05 3.273E-06 7.466E-04 1.648E-03 2.753E-03 ETOT 10 -76.675899053444 -7.908E-05 1.470E-06 3.936E-04 9.331E-04 1.842E-03 ETOT 11 -76.675980658682 -8.161E-05 8.791E-07 2.164E-04 5.156E-04 1.344E-03 ETOT 12 -76.676055110327 -7.445E-05 9.828E-07 1.139E-04 5.050E-04 9.463E-04 ETOT 13 -76.676122773278 -6.766E-05 9.795E-07 5.306E-05 3.947E-04 6.233E-04 ETOT 14 -76.676153402767 -3.063E-05 6.587E-07 2.858E-05 1.199E-04 5.956E-04 At SCF step 14, forces are converged : for the second time, max diff in force= 1.199E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28338021E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.78056671E-05 sigma(3 1)= 1.38919688E-07 sigma(3 3)= 1.08191331E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87720336 2 1.90363 0.88653151 3 1.20000 2.58918002 4 1.90363 0.88653151 5 1.20000 2.58918002 6 1.90363 0.89658396 7 1.20000 2.58716590 8 1.41465 4.66651413 9 1.50737 2.63499907 10 1.41465 4.66651413 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633083695127673 Compensation charge over fine fft grid = 1.633032308673917 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04206 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00220 0.04206 38.78081 0.00000 -0.00015 0.00003 0.00000 0.02275 -0.04131 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01164 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01193 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01176 0.00000 0.00000 -0.01164 0.00000 0.00000 19.59280 0.00000 0.00000 -0.00108 0.02275 0.00000 -0.01193 0.00018 0.00000 19.50404 0.03826 0.00220 -0.04131 0.00000 0.00018 -0.01176 0.00000 0.03826 19.54574 Atom # 10 0.64698 -1.86391 -0.00200 0.00195 0.00081 0.01423 -0.01386 -0.00575 -1.86391 5.43957 0.00543 -0.00528 -0.00220 -0.03881 0.03774 0.01576 -0.00200 0.00543 -0.36427 0.00081 0.00152 1.26546 -0.00436 -0.00821 0.00195 -0.00528 0.00081 -0.36312 0.00031 -0.00436 1.25932 -0.00178 0.00081 -0.00220 0.00152 0.00031 -0.36242 -0.00821 -0.00178 1.25563 0.01423 -0.03881 1.26546 -0.00436 -0.00821 -1.85498 0.02254 0.04229 -0.01386 0.03774 -0.00436 1.25932 -0.00178 0.02254 -1.82378 0.00965 -0.00575 0.01576 -0.00821 -0.00178 1.25563 0.04229 0.00965 -1.80486 Augmentation waves occupancies Rhoij: Atom # 1 1.18240 -0.00147 0.00000 0.03542 -0.04660 0.00000 -0.00007 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17696 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03542 -0.00001 0.00000 0.63579 0.23446 0.00000 -0.00059 -0.00036 -0.04660 0.00025 0.00000 0.23446 0.88520 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03302 -0.00229 -0.00125 0.01074 0.00960 -0.00924 -0.00320 0.03302 0.00233 0.02828 -0.02605 -0.01098 0.00148 -0.00109 -0.00065 -0.00229 0.02828 1.87592 0.02446 0.01550 0.05157 -0.00595 -0.01335 -0.00125 -0.02605 0.02446 1.80649 0.06725 -0.00590 0.03550 0.00051 0.01074 -0.01098 0.01550 0.06725 1.81794 -0.01345 0.00050 0.03160 0.00960 0.00148 0.05157 -0.00590 -0.01345 0.00189 -0.00041 -0.00068 -0.00924 -0.00109 -0.00595 0.03550 0.00050 -0.00041 0.00105 0.00010 -0.00320 -0.00065 -0.01335 0.00051 0.03160 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74901579066752E+00 0.00000000000000E+00 3.50550777134547E-01 9.03487107164480E+00 -3.22066301676423E+00 3.02443121528002E-01 1.24102260530757E+01 -2.95347096421986E+00 -1.22087032696479E-01 9.03487107164480E+00 3.22066301676423E+00 3.02443121528002E-01 1.24102260530757E+01 2.95347096421986E+00 -1.22087032696479E-01 1.41112841098712E+01 0.00000000000000E+00 -2.52257229562798E-01 1.74955552197257E+01 0.00000000000000E+00 -7.23515603240134E-01 7.88516258066267E+00 2.13533407514260E+00 3.35968833811878E+00 6.88189334228881E+00 0.00000000000000E+00 2.55187353619477E+00 7.88516258066267E+00 -2.13533407514260E+00 3.35968833811878E+00 Reduced coordinates (xred) 1.82680649426970E-01 1.82680649426970E-01 1.16762812331505E-02 7.12059733383723E-01 1.68435952425668E-01 1.00738927834054E-02 8.53982769599299E-01 3.55459004721798E-01 -4.06652223206393E-03 1.68435952425668E-01 7.12059733383723E-01 1.00738927834054E-02 3.55459004721798E-01 8.53982769599299E-01 -4.06652223206393E-03 6.87609412544181E-01 6.87609412544181E-01 -8.40228163105775E-03 8.52516918595276E-01 8.52516918595276E-01 -2.40991383019010E-02 2.04011079807593E-01 5.64439469084984E-01 1.11905802098833E-01 3.35338343515650E-01 3.35338343515650E-01 8.49987933947954E-02 5.64439469084984E-01 2.04011079807593E-01 1.11905802098833E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.95645E-04 2.92982E-04 (free atoms) 2.62915913734985E-04 -0.00000000000000E+00 3.02183148795201E-04 -3.27437578629955E-04 -1.19530805647962E-04 -5.23052892193220E-04 1.50015838249737E-04 1.94037662010796E-04 4.58565323809251E-04 -3.27437578629955E-04 1.19530805647962E-04 -5.23052892193220E-04 1.50015838249737E-04 -1.94037662010796E-04 4.58565323809251E-04 2.91731546933918E-04 -0.00000000000000E+00 -2.81204947597035E-04 -1.96897203454601E-04 -0.00000000000000E+00 6.72049236896490E-05 -2.99275963431162E-04 -1.28398540643996E-04 -2.13241550244390E-04 5.95645150408459E-04 -0.00000000000000E+00 4.67275112368904E-04 -2.99275963431162E-04 1.28398540643996E-04 -2.13241550244390E-04 Reduced forces (fred) -2.69781149591403E-03 -2.69781149591403E-03 -9.07228384893402E-03 2.65172365562335E-03 4.06802830821223E-03 1.57033386040954E-02 -3.89767125758278E-04 -2.68889363121108E-03 -1.37672626599552E-02 4.06802830821223E-03 2.65172365562335E-03 1.57033386040954E-02 -2.68889363121108E-03 -3.89767125758278E-04 -1.37672626599552E-02 -2.99349213921081E-03 -2.99349213921081E-03 8.44246647934007E-03 2.02038564895915E-03 2.02038564895915E-03 -2.01765765625687E-03 2.31021766135596E-03 3.83159492903117E-03 6.40203757197250E-03 -6.11198581108767E-03 -6.11198581108767E-03 -1.40287520063745E-02 3.83159492903117E-03 2.31021766135596E-03 6.40203757197250E-03 Scale of Primitive Cell (acell) [bohr] 1.18488672849753E+01 1.18488672849753E+01 3.00224677818900E+01 Real space primitive translations (rprimd) [bohr] 1.02611190687886E+01 -5.92443364248763E+00 0.00000000000000E+00 1.02611190687886E+01 5.92443364248763E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00224677818900E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65021083343527E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18486066070275E+01 1.18486066070275E+01 3.00224677818900E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.28338020621705E-05 0.00000000000000E+00 1.38919687564135E-07 0.00000000000000E+00 -1.78056671166265E-05 0.00000000000000E+00 1.38919687564135E-07 0.00000000000000E+00 1.08191331068375E-05 Total energy (etotal) [Ha]= -7.66761534027665E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.96022E-03 Relative =-2.55653E-05 --- Iteration: ( 69/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676213878344 -7.668E+01 4.352E-07 3.648E-03 6.672E-03 6.605E-03 ETOT 2 -76.676200392081 1.349E-05 7.336E-08 2.818E-04 4.685E-03 1.920E-03 ETOT 3 -76.676199088725 1.303E-06 5.027E-08 5.097E-05 1.028E-03 8.914E-04 ETOT 4 -76.676198751117 3.376E-07 5.310E-08 1.387E-05 3.301E-04 6.116E-04 ETOT 5 -76.676198674514 7.660E-08 1.168E-08 6.852E-06 8.175E-05 5.562E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.175E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.63470715E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.51603338E-05 sigma(3 1)= 6.22062235E-08 sigma(3 3)= -5.71921745E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87742171 2 1.90363 0.88635497 3 1.20000 2.58916570 4 1.90363 0.88635497 5 1.20000 2.58916570 6 1.90363 0.89487824 7 1.20000 2.58409382 8 1.41465 4.66572301 9 1.50737 2.63524753 10 1.41465 4.66572301 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633033119582492 Compensation charge over fine fft grid = 1.633048061423407 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04169 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00219 0.04169 38.78418 0.00000 -0.00015 0.00003 0.00000 0.02269 -0.04102 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01220 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01248 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01231 0.00000 0.00000 -0.01220 0.00000 0.00000 19.61140 0.00000 0.00000 -0.00108 0.02269 0.00000 -0.01248 0.00018 0.00000 19.52265 0.03828 0.00219 -0.04102 0.00000 0.00018 -0.01231 0.00000 0.03828 19.56438 Atom # 10 0.64687 -1.86355 -0.00200 0.00195 0.00081 0.01424 -0.01385 -0.00574 -1.86355 5.43840 0.00543 -0.00528 -0.00220 -0.03884 0.03773 0.01574 -0.00200 0.00543 -0.36408 0.00081 0.00152 1.26440 -0.00436 -0.00821 0.00195 -0.00528 0.00081 -0.36292 0.00031 -0.00436 1.25825 -0.00179 0.00081 -0.00220 0.00152 0.00031 -0.36222 -0.00821 -0.00179 1.25455 0.01424 -0.03884 1.26440 -0.00436 -0.00821 -1.84934 0.02253 0.04227 -0.01385 0.03773 -0.00436 1.25825 -0.00179 0.02253 -1.81809 0.00969 -0.00574 0.01574 -0.00821 -0.00179 1.25455 0.04227 0.00969 -1.79915 Augmentation waves occupancies Rhoij: Atom # 1 1.18244 -0.00147 0.00000 0.03549 -0.04621 0.00000 -0.00007 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17679 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03549 -0.00001 0.00000 0.63575 0.23466 0.00000 -0.00059 -0.00036 -0.04621 0.00025 0.00000 0.23466 0.88532 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03302 -0.00224 -0.00133 0.01068 0.00961 -0.00924 -0.00320 0.03302 0.00233 0.02830 -0.02604 -0.01096 0.00148 -0.00109 -0.00065 -0.00224 0.02830 1.87599 0.02437 0.01533 0.05159 -0.00595 -0.01335 -0.00133 -0.02604 0.02437 1.80653 0.06731 -0.00590 0.03549 0.00050 0.01068 -0.01096 0.01533 0.06731 1.81802 -0.01344 0.00049 0.03159 0.00961 0.00148 0.05159 -0.00590 -0.01344 0.00190 -0.00041 -0.00068 -0.00924 -0.00109 -0.00595 0.03549 0.00049 -0.00041 0.00105 0.00010 -0.00320 -0.00065 -0.01335 0.00050 0.03159 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74856765071327E+00 0.00000000000000E+00 3.51869459102479E-01 9.03509359061212E+00 -3.22064722889587E+00 3.02104774255694E-01 1.24108444968624E+01 -2.95290037459787E+00 -1.21120376142190E-01 9.03509359061212E+00 3.22064722889587E+00 3.02104774255694E-01 1.24108444968624E+01 2.95290037459787E+00 -1.21120376142190E-01 1.41129858412335E+01 0.00000000000000E+00 -2.50339628966468E-01 1.74966367481668E+01 0.00000000000000E+00 -7.25499351347085E-01 7.88415920148619E+00 2.13554741441917E+00 3.35876691971235E+00 6.88182747310205E+00 0.00000000000000E+00 2.55138078953075E+00 7.88415920148619E+00 -2.13554741441917E+00 3.35876691971235E+00 Reduced coordinates (xred) 1.82655292666319E-01 1.82655292666319E-01 1.17199785469869E-02 7.12055521694953E-01 1.68444881570720E-01 1.00624290674454E-02 8.53948292773157E-01 3.55530444194146E-01 -4.03424671641088E-03 1.68444881570720E-01 7.12055521694953E-01 1.00624290674454E-02 3.55530444194146E-01 8.53948292773157E-01 -4.03424671641088E-03 6.87679081564827E-01 6.87679081564827E-01 -8.33824875972873E-03 8.52553189297408E-01 8.52553189297408E-01 -2.41647480725640E-02 2.03940252336748E-01 5.64397705283572E-01 1.11872955225402E-01 3.35328671723290E-01 3.35328671723290E-01 8.49807431277694E-02 5.64397705283572E-01 2.03940252336748E-01 1.11872955225402E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.56230E-04 2.15547E-04 (free atoms) 2.22776350737082E-04 -0.00000000000000E+00 5.56230365171029E-04 -2.54866148340070E-04 -1.14897752274786E-04 -2.13619452937234E-04 1.21799343075299E-04 1.04645346371386E-04 -7.79458815237967E-06 -2.54866148340070E-04 1.14897752274786E-04 -2.13619452937234E-04 1.21799343075299E-04 -1.04645346371386E-04 -7.79458815237967E-06 1.75321571494788E-04 -0.00000000000000E+00 2.18224372939790E-04 -1.22320070587887E-04 -0.00000000000000E+00 -4.88351095010270E-04 -2.13172504110189E-04 -8.16021045024666E-05 -8.78023518955771E-05 4.16700767105935E-04 -0.00000000000000E+00 3.32329142869833E-04 -2.13172504110189E-04 8.16021045024666E-05 -8.78023518955771E-05 Reduced forces (fred) -2.28597871303558E-03 -2.28597871303558E-03 -1.66997300331597E-02 1.93454506573749E-03 3.29597951957962E-03 6.41350673616349E-03 -6.29845288783676E-04 -1.86979800468648E-03 2.34017281354968E-04 3.29597951957962E-03 1.93454506573749E-03 6.41350673616349E-03 -1.86979800468648E-03 -6.29845288783676E-04 2.34017281354968E-04 -1.79903018900793E-03 -1.79903018900793E-03 -6.55176046282463E-03 1.25516499671423E-03 1.25516499671423E-03 1.46617875591201E-02 1.70397503044751E-03 2.67088616992734E-03 2.63609408033985E-03 -4.27589858689253E-03 -4.27589858689253E-03 -9.97753325885242E-03 2.67088616992734E-03 1.70397503044751E-03 2.63609408033985E-03 Scale of Primitive Cell (acell) [bohr] 1.18490956253537E+01 1.18490956253537E+01 3.00230463470380E+01 Real space primitive translations (rprimd) [bohr] 1.02613168115563E+01 -5.92454781267683E+00 0.00000000000000E+00 1.02613168115563E+01 5.92454781267683E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00230463470380E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65042186793298E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18488349423824E+01 1.18488349423824E+01 3.00230463470380E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.63470714851957E-06 0.00000000000000E+00 6.22062234733180E-08 0.00000000000000E+00 -3.51603338015385E-05 0.00000000000000E+00 6.22062234733180E-08 0.00000000000000E+00 -5.71921744819788E-06 Total energy (etotal) [Ha]= -7.66761986745142E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.52717E-05 Relative =-5.90428E-07 --- Iteration: ( 70/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676254786407 -7.668E+01 7.778E-07 2.221E-02 1.153E-02 1.105E-02 ETOT 2 -76.676201670728 5.312E-05 4.137E-08 5.340E-03 8.634E-03 2.586E-03 ETOT 3 -76.676193428914 8.242E-06 2.953E-07 3.032E-04 1.547E-03 1.677E-03 ETOT 4 -76.676191882668 1.546E-06 7.159E-08 8.885E-05 1.044E-03 8.634E-04 ETOT 5 -76.676191723415 1.593E-07 2.287E-08 1.914E-05 2.240E-04 7.142E-04 ETOT 6 -76.676191490960 2.325E-07 1.171E-08 8.540E-06 1.462E-04 7.225E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.462E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.13654755E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.64458643E-05 sigma(3 1)= 2.60153227E-07 sigma(3 3)= 2.46912272E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87749747 2 1.90363 0.88635498 3 1.20000 2.59037420 4 1.90363 0.88635498 5 1.20000 2.59037420 6 1.90363 0.89725072 7 1.20000 2.58829104 8 1.41465 4.66520340 9 1.50737 2.63353080 10 1.41465 4.66520340 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632930246995831 Compensation charge over fine fft grid = 1.632818587332507 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04189 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00222 0.04189 38.78266 0.00000 -0.00015 0.00004 0.00000 0.02270 -0.04163 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01190 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01218 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01201 0.00000 0.00000 -0.01190 0.00000 0.00000 19.60157 0.00000 0.00000 -0.00108 0.02270 0.00000 -0.01218 0.00018 0.00000 19.51279 0.03822 0.00222 -0.04163 0.00000 0.00018 -0.01201 0.00000 0.03822 19.55446 Atom # 10 0.64691 -1.86369 -0.00200 0.00195 0.00081 0.01422 -0.01385 -0.00575 -1.86369 5.43886 0.00543 -0.00528 -0.00221 -0.03879 0.03773 0.01577 -0.00200 0.00543 -0.36415 0.00081 0.00152 1.26478 -0.00436 -0.00821 0.00195 -0.00528 0.00081 -0.36299 0.00031 -0.00436 1.25865 -0.00178 0.00081 -0.00221 0.00152 0.00031 -0.36230 -0.00821 -0.00178 1.25496 0.01422 -0.03879 1.26478 -0.00436 -0.00821 -1.85139 0.02254 0.04228 -0.01385 0.03773 -0.00436 1.25865 -0.00178 0.02254 -1.82025 0.00963 -0.00575 0.01577 -0.00821 -0.00178 1.25496 0.04228 0.00963 -1.80133 Augmentation waves occupancies Rhoij: Atom # 1 1.18214 -0.00147 0.00000 0.03523 -0.04705 0.00000 -0.00007 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17663 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03523 -0.00001 0.00000 0.63553 0.23411 0.00000 -0.00059 -0.00036 -0.04705 0.00025 0.00000 0.23411 0.88465 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00434 0.03300 -0.00237 -0.00117 0.01079 0.00959 -0.00923 -0.00320 0.03300 0.00233 0.02827 -0.02605 -0.01099 0.00148 -0.00109 -0.00065 -0.00237 0.02827 1.87562 0.02456 0.01564 0.05155 -0.00595 -0.01335 -0.00117 -0.02605 0.02456 1.80620 0.06726 -0.00590 0.03550 0.00052 0.01079 -0.01099 0.01564 0.06726 1.81766 -0.01344 0.00051 0.03159 0.00959 0.00148 0.05155 -0.00590 -0.01344 0.00189 -0.00041 -0.00068 -0.00923 -0.00109 -0.00595 0.03550 0.00051 -0.00041 0.00105 0.00010 -0.00320 -0.00065 -0.01335 0.00052 0.03159 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74987889731193E+00 0.00000000000000E+00 3.49158111984541E-01 9.03454658908251E+00 -3.22067527496644E+00 3.02315777135542E-01 1.24097759624601E+01 -2.95408207315167E+00 -1.23161592609377E-01 9.03454658908251E+00 3.22067527496644E+00 3.02315777135542E-01 1.24097759624601E+01 2.95408207315167E+00 -1.23161592609377E-01 1.41094596630834E+01 0.00000000000000E+00 -2.53708056512868E-01 1.74940394527428E+01 0.00000000000000E+00 -7.21786146374693E-01 7.88644427887279E+00 2.13551772236586E+00 3.36097287535538E+00 6.88280062769228E+00 0.00000000000000E+00 2.55277271215201E+00 7.88644427887279E+00 -2.13551772236586E+00 3.36097287535538E+00 Reduced coordinates (xred) 1.82723712690541E-01 1.82723712690541E-01 1.16299578397608E-02 7.12048877387402E-01 1.68420033977285E-01 1.00697065933743E-02 8.54017115491438E-01 3.55387454423623E-01 -4.10233667888623E-03 1.68420033977285E-01 7.12048877387402E-01 1.00697065933743E-02 3.55387454423623E-01 8.54017115491438E-01 -4.10233667888623E-03 6.87524297263077E-01 6.87524297263077E-01 -8.45065286921626E-03 8.52447752659804E-01 8.52447752659804E-01 -2.40416652614754E-02 2.04059158386474E-01 5.64520530731334E-01 1.11949204384211E-01 3.35384400094163E-01 3.35384400094163E-01 8.50292116888698E-02 5.64520530731334E-01 2.04059158386474E-01 1.11949204384211E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.22536E-04 3.40283E-04 (free atoms) 3.17394419410423E-04 -0.00000000000000E+00 3.83321938046065E-04 -4.15276815463075E-04 -1.30241444294914E-04 -4.93195042838425E-04 1.41031721524151E-04 2.14957861550606E-04 4.29597350869828E-04 -4.15276815463075E-04 1.30241444294914E-04 -4.93195042838425E-04 1.41031721524151E-04 -2.14957861550606E-04 4.29597350869828E-04 4.17726244074925E-04 -0.00000000000000E+00 -2.54975334745128E-04 -1.60480390578786E-04 -0.00000000000000E+00 3.54015569129316E-05 -3.74343198216837E-04 -3.09947031997034E-04 -3.27901848243199E-04 7.22536311404962E-04 -0.00000000000000E+00 6.19250920209723E-04 -3.74343198216837E-04 3.09947031997034E-04 -3.27901848243199E-04 Reduced forces (fred) -3.25680399644519E-03 -3.25680399644519E-03 -1.15082071675999E-02 3.48957884112795E-03 5.03278393225332E-03 1.48068507530498E-02 -1.73638744243351E-04 -2.72063189314591E-03 -1.28975016083425E-02 5.03278393225332E-03 3.48957884112795E-03 1.48068507530498E-02 -2.72063189314591E-03 -1.73638744243351E-04 -1.28975016083425E-02 -4.28631512693376E-03 -4.28631512693376E-03 7.65494662223699E-03 1.64669932873720E-03 1.64669932873720E-03 -1.06283624956690E-03 2.00490846614230E-03 5.67740949180624E-03 9.84436846859560E-03 -7.41399029929879E-03 -7.41399029929879E-03 -1.85913384316761E-02 5.67740949180624E-03 2.00490846614230E-03 9.84436846859560E-03 Scale of Primitive Cell (acell) [bohr] 1.18488020420827E+01 1.18488020420827E+01 3.00223024705070E+01 Real space primitive translations (rprimd) [bohr] 1.02610625684436E+01 -5.92440102104136E+00 0.00000000000000E+00 1.02610625684436E+01 5.92440102104136E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00223024705070E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65015053678512E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18485413655703E+01 1.18485413655703E+01 3.00223024705070E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.13654754945193E-06 0.00000000000000E+00 2.60153226838218E-07 0.00000000000000E+00 -2.64458643182219E-05 0.00000000000000E+00 2.60153226838218E-07 0.00000000000000E+00 2.46912271771259E-06 Total energy (etotal) [Ha]= -7.66761914909600E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.18355E-06 Relative = 9.36869E-08 --- Iteration: ( 71/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676779386819 -7.668E+01 9.403E-06 2.461E-01 3.480E-02 3.483E-02 ETOT 2 -76.676233400036 5.460E-04 4.752E-07 5.252E-02 2.710E-02 7.735E-03 ETOT 3 -76.676154794972 7.861E-05 3.280E-06 4.082E-03 4.983E-03 4.080E-03 ETOT 4 -76.676141312064 1.348E-05 9.112E-07 9.391E-04 3.055E-03 1.476E-03 ETOT 5 -76.676140417898 8.942E-07 2.046E-07 1.738E-04 6.585E-04 1.519E-03 ETOT 6 -76.676138886434 1.531E-06 1.439E-07 6.448E-05 4.073E-04 1.540E-03 ETOT 7 -76.676138500697 3.857E-07 7.655E-08 2.529E-05 3.869E-04 1.593E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.869E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.66571706E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.30719040E-05 sigma(3 1)= 1.01808647E-06 sigma(3 3)= 5.92310066E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87607708 2 1.90363 0.88526024 3 1.20000 2.58573722 4 1.90363 0.88526024 5 1.20000 2.58573722 6 1.90363 0.89740671 7 1.20000 2.59630113 8 1.41465 4.66490667 9 1.50737 2.62785239 10 1.41465 4.66490667 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632083128663316 Compensation charge over fine fft grid = 1.631974885180585 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04207 0.00000 -0.00003 0.00014 0.00000 -0.00107 0.00231 0.04207 38.78249 0.00000 -0.00013 0.00005 0.00000 0.02229 -0.04342 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01162 0.00000 0.00000 -0.00003 -0.00013 0.00000 0.07301 -0.00003 0.00000 -0.01189 0.00018 0.00014 0.00005 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01172 0.00000 0.00000 -0.01162 0.00000 0.00000 19.59342 0.00000 0.00000 -0.00107 0.02229 0.00000 -0.01189 0.00018 0.00000 19.50464 0.03798 0.00231 -0.04342 0.00000 0.00018 -0.01172 0.00000 0.03798 19.54616 Atom # 10 0.64692 -1.86372 -0.00199 0.00195 0.00081 0.01417 -0.01384 -0.00580 -1.86372 5.43895 0.00541 -0.00528 -0.00222 -0.03867 0.03772 0.01590 -0.00199 0.00541 -0.36412 0.00081 0.00153 1.26463 -0.00437 -0.00822 0.00195 -0.00528 0.00081 -0.36298 0.00031 -0.00437 1.25858 -0.00176 0.00081 -0.00222 0.00153 0.00031 -0.36228 -0.00822 -0.00176 1.25488 0.01417 -0.03867 1.26463 -0.00437 -0.00822 -1.85067 0.02256 0.04234 -0.01384 0.03772 -0.00437 1.25858 -0.00176 0.02256 -1.81994 0.00951 -0.00580 0.01590 -0.00822 -0.00176 1.25488 0.04234 0.00951 -1.80100 Augmentation waves occupancies Rhoij: Atom # 1 1.18089 -0.00146 0.00000 0.03396 -0.04974 0.00000 -0.00006 0.00024 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17476 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03396 -0.00001 0.00000 0.63453 0.23184 0.00000 -0.00059 -0.00036 -0.04974 0.00025 0.00000 0.23184 0.88191 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00414 0.03288 -0.00273 -0.00074 0.01107 0.00954 -0.00921 -0.00321 0.03288 0.00233 0.02820 -0.02606 -0.01110 0.00148 -0.00109 -0.00065 -0.00273 0.02820 1.87453 0.02508 0.01651 0.05139 -0.00594 -0.01335 -0.00074 -0.02606 0.02508 1.80479 0.06725 -0.00589 0.03547 0.00056 0.01107 -0.01110 0.01651 0.06725 1.81637 -0.01345 0.00055 0.03155 0.00954 0.00148 0.05139 -0.00589 -0.01345 0.00189 -0.00041 -0.00068 -0.00921 -0.00109 -0.00594 0.03547 0.00055 -0.00041 0.00105 0.00010 -0.00321 -0.00065 -0.01335 0.00056 0.03155 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75551122731402E+00 0.00000000000000E+00 3.39589949966753E-01 9.03245644390658E+00 -3.22104749924673E+00 3.02771771208086E-01 1.24062965069116E+01 -2.95821987903676E+00 -1.30178725587402E-01 9.03245644390658E+00 3.22104749924673E+00 3.02771771208086E-01 1.24062965069116E+01 2.95821987903676E+00 -1.30178725587402E-01 1.40974879651257E+01 0.00000000000000E+00 -2.65616567822567E-01 1.74845949128068E+01 0.00000000000000E+00 -7.09179242650259E-01 7.89506213884730E+00 2.13552808994197E+00 3.36859850057361E+00 6.88742024152722E+00 0.00000000000000E+00 2.55906113130909E+00 7.89506213884730E+00 -2.13552808994197E+00 3.36859850057361E+00 Reduced coordinates (xred) 1.83007356172160E-01 1.83007356172160E-01 1.13118241911976E-02 7.12014205755868E-01 1.68295224032087E-01 1.00854016625011E-02 8.54239691954496E-01 3.54886515473534E-01 -4.33628515043810E-03 1.68295224032087E-01 7.12014205755868E-01 1.00854016625011E-02 3.54886515473534E-01 8.54239691954496E-01 -4.33628515043810E-03 6.86975446219530E-01 6.86975446219530E-01 -8.84775276115311E-03 8.52030334901306E-01 8.52030334901306E-01 -2.36229338167745E-02 2.04488484405383E-01 5.64969712570233E-01 1.12208838962846E-01 3.35626361620547E-01 3.35626361620547E-01 8.52429514322484E-02 5.64969712570233E-01 2.04488484405383E-01 1.12208838962846E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59331E-03 7.52875E-04 (free atoms) 5.67860399083023E-04 -0.00000000000000E+00 8.52899325415099E-04 -7.67049202278840E-04 -2.59580847043916E-04 -1.89235288161103E-04 2.28577469108906E-04 5.46302340638038E-04 3.96266022425041E-04 -7.67049202278840E-04 2.59580847043916E-04 -1.89235288161103E-04 2.28577469108906E-04 -5.46302340638038E-04 3.96266022425041E-04 1.07912194855796E-03 -0.00000000000000E+00 8.35427366401213E-05 -2.68479985494179E-05 -0.00000000000000E+00 -3.62428470559016E-04 -1.06824863888332E-03 -1.13152804677780E-03 -1.19975258001594E-03 1.59330639501495E-03 -0.00000000000000E+00 1.41143010000779E-03 -1.06824863888332E-03 1.13152804677780E-03 -1.19975258001594E-03 Reduced forces (fred) -5.82655842068203E-03 -5.82655842068203E-03 -2.56047154153770E-02 6.33256074175222E-03 9.40812832842116E-03 5.68099370644211E-03 8.91021676938817E-04 -5.58168149250370E-03 -1.18962208441641E-02 9.40812832842116E-03 6.33256074175222E-03 5.68099370644211E-03 -5.58168149250370E-03 8.91021676938817E-04 -1.18962208441641E-02 -1.10723816742042E-02 -1.10723816742042E-02 -2.50801933235323E-03 2.75475156005199E-04 2.75475156005199E-04 1.08803906517074E-02 4.25752635363577E-03 1.76641047807717E-02 3.60175257088186E-02 -1.63481954501349E-02 -1.63481954501349E-02 -4.23722530461703E-02 1.76641047807717E-02 4.25752635363577E-03 3.60175257088186E-02 Scale of Primitive Cell (acell) [bohr] 1.18482069139277E+01 1.18482069139277E+01 3.00207945444386E+01 Real space primitive translations (rprimd) [bohr] 1.02605471874614E+01 -5.92410345696387E+00 0.00000000000000E+00 1.02605471874614E+01 5.92410345696387E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00207945444386E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64960055757871E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18479462505083E+01 1.18479462505083E+01 3.00207945444386E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.66571706154397E-06 0.00000000000000E+00 1.01808647162837E-06 0.00000000000000E+00 -2.30719040057483E-05 0.00000000000000E+00 1.01808647162837E-06 0.00000000000000E+00 5.92310066240790E-06 Total energy (etotal) [Ha]= -7.66761385006975E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.29903E-05 Relative = 6.91092E-07 --- Iteration: ( 72/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677340706419 -7.668E+01 2.079E-05 3.666E-01 5.339E-02 5.375E-02 ETOT 2 -76.676290580314 1.050E-03 3.465E-07 2.160E-02 4.055E-02 1.320E-02 ETOT 3 -76.676210335839 8.024E-05 2.396E-06 4.006E-03 8.760E-03 4.439E-03 ETOT 4 -76.676195095054 1.524E-05 1.540E-06 6.493E-04 2.271E-03 2.237E-03 ETOT 5 -76.676190804650 4.290E-06 2.317E-07 3.021E-04 6.026E-04 1.840E-03 ETOT 6 -76.676187935770 2.869E-06 4.176E-07 7.524E-05 7.130E-04 1.127E-03 ETOT 7 -76.676189027771 -1.092E-06 8.241E-08 3.530E-05 2.890E-04 8.376E-04 ETOT 8 -76.676192223279 -3.196E-06 8.866E-08 1.776E-05 3.206E-04 5.840E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 3.206E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.76364917E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.82058008E-05 sigma(3 1)= -3.59872014E-08 sigma(3 3)= -8.89091619E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87752670 2 1.90363 0.88670462 3 1.20000 2.58991135 4 1.90363 0.88670462 5 1.20000 2.58991135 6 1.90363 0.89607299 7 1.20000 2.58056961 8 1.41465 4.66415004 9 1.50737 2.63428647 10 1.41465 4.66415004 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633184393514093 Compensation charge over fine fft grid = 1.633126858483088 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04160 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00218 0.04160 38.78480 0.00000 -0.00015 0.00003 0.00000 0.02276 -0.04071 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01232 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01261 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01244 0.00000 0.00000 -0.01232 0.00000 0.00000 19.61552 0.00000 0.00000 -0.00108 0.02276 0.00000 -0.01261 0.00018 0.00000 19.52678 0.03831 0.00218 -0.04071 0.00000 0.00018 -0.01244 0.00000 0.03831 19.56855 Atom # 10 0.64685 -1.86348 -0.00201 0.00195 0.00081 0.01426 -0.01385 -0.00573 -1.86348 5.43816 0.00544 -0.00528 -0.00220 -0.03889 0.03772 0.01572 -0.00201 0.00544 -0.36405 0.00081 0.00152 1.26423 -0.00436 -0.00820 0.00195 -0.00528 0.00081 -0.36288 0.00032 -0.00436 1.25806 -0.00180 0.00081 -0.00220 0.00152 0.00032 -0.36219 -0.00820 -0.00180 1.25436 0.01426 -0.03889 1.26423 -0.00436 -0.00820 -1.84846 0.02252 0.04225 -0.01385 0.03772 -0.00436 1.25806 -0.00180 0.02252 -1.81708 0.00972 -0.00573 0.01572 -0.00820 -0.00180 1.25436 0.04225 0.00972 -1.79812 Augmentation waves occupancies Rhoij: Atom # 1 1.18264 -0.00147 0.00000 0.03570 -0.04568 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17682 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03570 -0.00001 0.00000 0.63574 0.23494 0.00000 -0.00059 -0.00036 -0.04568 0.00025 0.00000 0.23494 0.88574 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00447 0.03305 -0.00216 -0.00143 0.01062 0.00963 -0.00924 -0.00319 0.03305 0.00234 0.02833 -0.02603 -0.01095 0.00149 -0.00109 -0.00065 -0.00216 0.02833 1.87623 0.02422 0.01510 0.05164 -0.00594 -0.01335 -0.00143 -0.02603 0.02422 1.80667 0.06740 -0.00589 0.03550 0.00049 0.01062 -0.01095 0.01510 0.06740 1.81826 -0.01344 0.00048 0.03160 0.00963 0.00149 0.05164 -0.00589 -0.01344 0.00190 -0.00041 -0.00068 -0.00924 -0.00109 -0.00594 0.03550 0.00048 -0.00041 0.00105 0.00010 -0.00319 -0.00065 -0.01335 0.00049 0.03160 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74795394035920E+00 0.00000000000000E+00 3.53749269246922E-01 9.03520026581525E+00 -3.22040120826642E+00 3.01279214881718E-01 1.24115170879238E+01 -2.95218991429520E+00 -1.19273104249471E-01 9.03520026581525E+00 3.22040120826642E+00 3.01279214881718E-01 1.24115170879238E+01 2.95218991429520E+00 -1.19273104249471E-01 1.41149688717314E+01 0.00000000000000E+00 -2.48165774754431E-01 1.74979022821216E+01 0.00000000000000E+00 -7.27795794292417E-01 7.88297127706262E+00 2.13569602114234E+00 3.35725826767245E+00 6.88168281915876E+00 0.00000000000000E+00 2.55074677807364E+00 7.88297127706262E+00 -2.13569602114234E+00 3.35725826767245E+00 Reduced coordinates (xred) 1.82622360789043E-01 1.82622360789043E-01 1.17823954384399E-02 7.12028151672719E-01 1.68468049188720E-01 1.00347651732994E-02 8.53906949452713E-01 3.55617280374382E-01 -3.97265238859504E-03 1.68468049188720E-01 7.12028151672719E-01 1.00347651732994E-02 3.55617280374382E-01 8.53906949452713E-01 -3.97265238859504E-03 6.87764305228470E-01 6.87764305228470E-01 -8.26570553394568E-03 8.52600718810003E-01 8.52600718810003E-01 -2.42408355077086E-02 2.03866447081619E-01 5.64343006693803E-01 1.11820851483025E-01 3.35316063813667E-01 3.35316063813667E-01 8.49582170630921E-02 5.64343006693803E-01 2.03866447081619E-01 1.11820851483025E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.83985E-04 1.76017E-04 (free atoms) 1.60395077743810E-04 -0.00000000000000E+00 5.83985295253515E-04 -1.88109464270453E-04 -6.98447195328385E-05 -7.05832627346567E-05 8.58394734765659E-05 -8.68192883678717E-06 -1.41754768647328E-04 -1.88109464270453E-04 6.98447195328385E-05 -7.05832627346567E-05 8.58394734765659E-05 8.68192883678717E-06 -1.41754768647328E-04 1.58051564768124E-05 -0.00000000000000E+00 2.71641221894694E-04 -6.43707751421260E-05 -0.00000000000000E+00 -5.16960836135701E-04 -4.86535688947477E-05 3.67179823524449E-05 -3.67703799981820E-05 1.90017660298773E-04 -0.00000000000000E+00 1.59551141747826E-04 -4.86535688947477E-05 -3.67179823524449E-05 -3.67703799981820E-05 Reduced forces (fred) -1.64589199550037E-03 -1.64589199550037E-03 -1.75333082755735E-02 1.51647756995073E-03 2.34408805183375E-03 2.11915970261768E-03 -9.32277991307731E-04 -8.29403280716199E-04 4.25598055024185E-03 2.34408805183375E-03 1.51647756995073E-03 2.11915970261768E-03 -8.29403280716199E-04 -9.32277991307731E-04 4.25598055024185E-03 -1.62184406770676E-04 -1.62184406770676E-04 -8.15563220948153E-03 6.60539868435384E-04 6.60539868435384E-04 1.55209964703490E-02 7.16799010508417E-04 2.81716913082404E-04 1.10397712606485E-03 -1.94986373951572E-03 -1.94986373951572E-03 -4.79029074314268E-03 2.81716913082404E-04 7.16799010508417E-04 1.10397712606485E-03 Scale of Primitive Cell (acell) [bohr] 1.18492920784642E+01 1.18492920784642E+01 3.00235441167437E+01 Real space primitive translations (rprimd) [bohr] 1.02614869399500E+01 -5.92464603923210E+00 0.00000000000000E+00 1.02614869399500E+01 5.92464603923210E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00235441167437E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65060343840299E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18490313911709E+01 1.18490313911709E+01 3.00235441167437E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.76364917063001E-06 0.00000000000000E+00 -3.59872013746670E-08 0.00000000000000E+00 -3.82058008199651E-05 0.00000000000000E+00 -3.59872013746670E-08 0.00000000000000E+00 -8.89091619370734E-06 Total energy (etotal) [Ha]= -7.66761922232792E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.37226E-05 Relative =-7.00643E-07 --- Iteration: ( 73/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676646133167 -7.668E+01 9.592E-06 1.623E-01 3.168E-02 3.219E-02 ETOT 2 -76.676221564918 4.246E-04 3.480E-07 8.601E-03 2.490E-02 7.291E-03 ETOT 3 -76.676194727544 2.684E-05 9.173E-07 1.609E-03 5.473E-03 1.818E-03 ETOT 4 -76.676190813022 3.915E-06 5.518E-07 2.501E-04 1.188E-03 1.021E-03 ETOT 5 -76.676190352313 4.607E-07 1.464E-07 1.168E-04 2.945E-04 1.093E-03 ETOT 6 -76.676190093956 2.584E-07 1.847E-07 4.257E-05 3.225E-04 1.108E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.225E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.96152868E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.01927227E-05 sigma(3 1)= -7.33453631E-07 sigma(3 3)= -1.12229370E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87791025 2 1.90363 0.88721764 3 1.20000 2.59189549 4 1.90363 0.88721764 5 1.20000 2.59189549 6 1.90363 0.89237534 7 1.20000 2.58500792 8 1.41465 4.66866798 9 1.50737 2.63703821 10 1.41465 4.66866798 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634094771308424 Compensation charge over fine fft grid = 1.634060784760768 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04145 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00209 0.04145 38.78486 0.00000 -0.00017 0.00001 0.00000 0.02316 -0.03887 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01255 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01284 0.00017 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01267 0.00000 0.00000 -0.01255 0.00000 0.00000 19.62211 0.00000 0.00000 -0.00109 0.02316 0.00000 -0.01284 0.00017 0.00000 19.53341 0.03851 0.00209 -0.03887 0.00000 0.00017 -0.01267 0.00000 0.03851 19.57540 Atom # 10 0.64686 -1.86353 -0.00202 0.00195 0.00080 0.01433 -0.01385 -0.00570 -1.86353 5.43832 0.00547 -0.00527 -0.00219 -0.03909 0.03770 0.01563 -0.00202 0.00547 -0.36412 0.00081 0.00152 1.26464 -0.00435 -0.00819 0.00195 -0.00527 0.00081 -0.36294 0.00032 -0.00435 1.25837 -0.00183 0.00080 -0.00219 0.00152 0.00032 -0.36225 -0.00819 -0.00183 1.25465 0.01433 -0.03909 1.26464 -0.00435 -0.00819 -1.85053 0.02245 0.04220 -0.01385 0.03770 -0.00435 1.25837 -0.00183 0.02245 -1.81864 0.00988 -0.00570 0.01563 -0.00819 -0.00183 1.25465 0.04220 0.00988 -1.79963 Augmentation waves occupancies Rhoij: Atom # 1 1.18394 -0.00147 0.00000 0.03690 -0.04282 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17802 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03690 -0.00001 0.00000 0.63645 0.23686 0.00000 -0.00059 -0.00036 -0.04282 0.00024 0.00000 0.23686 0.88847 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00472 0.03319 -0.00171 -0.00200 0.01026 0.00971 -0.00927 -0.00319 0.03319 0.00234 0.02846 -0.02598 -0.01085 0.00149 -0.00109 -0.00065 -0.00171 0.02846 1.87769 0.02349 0.01402 0.05185 -0.00594 -0.01335 -0.00200 -0.02598 0.02349 1.80817 0.06757 -0.00589 0.03552 0.00044 0.01026 -0.01085 0.01402 0.06757 1.81988 -0.01344 0.00043 0.03164 0.00971 0.00149 0.05185 -0.00589 -0.01344 0.00191 -0.00041 -0.00068 -0.00927 -0.00109 -0.00594 0.03552 0.00043 -0.00041 0.00105 0.00010 -0.00319 -0.00065 -0.01335 0.00044 0.03164 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74334145490235E+00 0.00000000000000E+00 3.64003409756830E-01 9.03662851796229E+00 -3.21971504951967E+00 2.99117600115890E-01 1.24151885157830E+01 -2.94809381614459E+00 -1.10600042440372E-01 9.03662851796229E+00 3.21971504951967E+00 2.99117600115890E-01 1.24151885157830E+01 2.94809381614459E+00 -1.10600042440372E-01 1.41267251168010E+01 0.00000000000000E+00 -2.36288952525983E-01 1.75065065995221E+01 0.00000000000000E+00 -7.40764945832561E-01 7.87534832818585E+00 2.13590907913908E+00 3.34887954171323E+00 6.87860096256745E+00 0.00000000000000E+00 2.54599969994505E+00 7.87534832818585E+00 -2.13590907913908E+00 3.34887954171323E+00 Reduced coordinates (xred) 1.82383840513172E-01 1.82383840513172E-01 1.21230166039872E-02 7.11986071196722E-01 1.68582818525258E-01 9.96201556236031E-03 8.53675694100361E-01 3.56114964584067E-01 -3.68349887656833E-03 1.68582818525258E-01 7.11986071196722E-01 9.96201556236031E-03 3.56114964584067E-01 8.53675694100361E-01 -3.68349887656833E-03 6.88285162258399E-01 6.88285162258399E-01 -7.86952764185610E-03 8.52955560174328E-01 8.52955560174328E-01 -2.46709385057109E-02 2.03461666960842E-01 5.63946965555151E-01 1.11533357108012E-01 3.35140589236837E-01 3.35140589236837E-01 8.47937019513075E-02 5.63946965555151E-01 2.03461666960842E-01 1.11533357108012E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10775E-03 5.35527E-04 (free atoms) -3.04540044353484E-04 -0.00000000000000E+00 9.08796239632957E-07 3.83391597291934E-04 -7.33657680810064E-05 -4.80474550640350E-04 -2.96201724741722E-05 -3.72638455360839E-04 -2.21052873104042E-05 3.83391597291934E-04 7.33657680810064E-05 -4.80474550640350E-04 -2.96201724741722E-05 3.72638455360839E-04 -2.21052873104042E-05 -7.53576494500221E-04 -0.00000000000000E+00 -8.20338887964660E-05 3.28713155637328E-05 -0.00000000000000E+00 -2.17253575144328E-04 6.56000246931403E-04 9.23572102186929E-04 1.10774732137459E-03 -9.94298120208358E-04 -0.00000000000000E+00 -9.11956299146513E-04 6.56000246931403E-04 -9.23572102186929E-04 1.10774732137459E-03 Reduced forces (fred) 3.12526967712325E-03 3.12526967712325E-03 -2.72873444627454E-05 -4.36916399160556E-03 -3.49976592875369E-03 1.44266382244288E-02 -1.90394770282004E-03 2.51188763440580E-03 6.63729187007388E-04 -3.49976592875369E-03 -4.36916399160556E-03 1.44266382244288E-02 2.51188763440580E-03 -1.90394770282004E-03 6.63729187007388E-04 7.73339930600636E-03 7.73339930600636E-03 2.46313407074813E-03 -3.37334047470097E-04 -3.37334047470097E-04 6.52321486620644E-03 -1.25979529654087E-03 -1.22042973108695E-02 -3.32610121144870E-02 1.02037476605243E-02 1.02037476605243E-02 2.73822278136096E-02 -1.22042973108695E-02 -1.25979529654087E-03 -3.32610121144870E-02 Scale of Primitive Cell (acell) [bohr] 1.18501868867770E+01 1.18501868867770E+01 3.00258113675362E+01 Real space primitive translations (rprimd) [bohr] 1.02622618439489E+01 -5.92509344338849E+00 0.00000000000000E+00 1.02622618439489E+01 5.92509344338849E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00258113675362E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65143053515282E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18499261797977E+01 1.18499261797977E+01 3.00258113675362E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.96152868418260E-06 0.00000000000000E+00 -7.33453631131175E-07 0.00000000000000E+00 -4.01927226979236E-05 0.00000000000000E+00 -7.33453631131175E-07 0.00000000000000E+00 -1.12229370282924E-05 Total energy (etotal) [Ha]= -7.66761900939557E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.12932E-06 Relative = 2.77703E-08 --- Iteration: ( 74/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676285391582 -7.668E+01 6.310E-07 2.400E-02 1.299E-02 1.278E-02 ETOT 2 -76.676218557943 6.683E-05 4.028E-08 6.448E-03 1.055E-02 3.436E-03 ETOT 3 -76.676207665616 1.089E-05 3.239E-07 2.824E-04 1.665E-03 2.642E-03 ETOT 4 -76.676205089375 2.576E-06 5.383E-08 1.209E-04 1.203E-03 1.652E-03 ETOT 5 -76.676204693693 3.957E-07 3.078E-08 2.750E-05 2.839E-04 1.368E-03 ETOT 6 -76.676204143100 5.506E-07 9.809E-09 1.410E-05 2.175E-04 1.151E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.175E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32088728E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.88506529E-05 sigma(3 1)= -5.73292854E-07 sigma(3 3)= -6.17266370E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87798980 2 1.90363 0.88667137 3 1.20000 2.59231218 4 1.90363 0.88667137 5 1.20000 2.59231218 6 1.90363 0.89464767 7 1.20000 2.58483206 8 1.41465 4.66714481 9 1.50737 2.63636330 10 1.41465 4.66714481 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634015916248298 Compensation charge over fine fft grid = 1.633895878956637 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04168 0.00000 -0.00003 0.00013 0.00000 -0.00110 0.00212 0.04168 38.78317 0.00000 -0.00016 0.00002 0.00000 0.02326 -0.03952 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01222 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01251 0.00017 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01234 0.00000 0.00000 -0.01222 0.00000 0.00000 19.61127 0.00000 0.00000 -0.00110 0.02326 0.00000 -0.01251 0.00017 0.00000 19.52251 0.03843 0.00212 -0.03952 0.00000 0.00017 -0.01234 0.00000 0.03843 19.56446 Atom # 10 0.64692 -1.86372 -0.00202 0.00195 0.00080 0.01432 -0.01383 -0.00571 -1.86372 5.43896 0.00547 -0.00527 -0.00219 -0.03906 0.03766 0.01565 -0.00202 0.00547 -0.36423 0.00080 0.00152 1.26521 -0.00435 -0.00820 0.00195 -0.00527 0.00080 -0.36305 0.00032 -0.00435 1.25894 -0.00182 0.00080 -0.00219 0.00152 0.00032 -0.36235 -0.00820 -0.00182 1.25523 0.01432 -0.03906 1.26521 -0.00435 -0.00820 -1.85353 0.02244 0.04222 -0.01383 0.03766 -0.00435 1.25894 -0.00182 0.02244 -1.82168 0.00983 -0.00571 0.01565 -0.00820 -0.00182 1.25523 0.04222 0.00983 -1.80270 Augmentation waves occupancies Rhoij: Atom # 1 1.18357 -0.00147 0.00000 0.03671 -0.04366 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17783 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03671 -0.00001 0.00000 0.63614 0.23622 0.00000 -0.00059 -0.00036 -0.04366 0.00024 0.00000 0.23622 0.88784 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00464 0.03317 -0.00186 -0.00185 0.01035 0.00969 -0.00925 -0.00319 0.03317 0.00234 0.02844 -0.02596 -0.01088 0.00149 -0.00109 -0.00065 -0.00186 0.02844 1.87731 0.02360 0.01433 0.05181 -0.00593 -0.01335 -0.00185 -0.02596 0.02360 1.80791 0.06755 -0.00588 0.03552 0.00046 0.01035 -0.01088 0.01433 0.06755 1.81965 -0.01344 0.00045 0.03164 0.00969 0.00149 0.05181 -0.00588 -0.01344 0.00191 -0.00041 -0.00068 -0.00925 -0.00109 -0.00593 0.03552 0.00045 -0.00041 0.00105 0.00010 -0.00319 -0.00065 -0.01335 0.00046 0.03164 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74495697405112E+00 0.00000000000000E+00 3.61413443229545E-01 9.03617402449822E+00 -3.21978343509649E+00 2.98588617816750E-01 1.24144163611183E+01 -2.94936954462475E+00 -1.11565044054591E-01 9.03617402449822E+00 3.21978343509649E+00 2.98588617816750E-01 1.24144163611183E+01 2.94936954462475E+00 -1.11565044054591E-01 1.41234612570555E+01 0.00000000000000E+00 -2.39545739094921E-01 1.75041735895661E+01 0.00000000000000E+00 -7.37641284096485E-01 7.87761763996739E+00 2.13615071601376E+00 3.35078451471692E+00 6.87961561064713E+00 0.00000000000000E+00 2.54782213667709E+00 7.87761763996739E+00 -2.13615071601376E+00 3.35078451471692E+00 Reduced coordinates (xred) 1.82464145863235E-01 1.82464145863235E-01 1.20368637347099E-02 7.11975916738131E-01 1.68556375983003E-01 9.94448483509473E-03 8.53753184685667E-01 3.55972797971827E-01 -3.71567039909220E-03 1.68556375983003E-01 7.11975916738131E-01 9.94448483509473E-03 3.55972797971827E-01 8.53753184685667E-01 -3.71567039909220E-03 6.88132150184203E-01 6.88132150184203E-01 -7.97806355499787E-03 8.52849339843546E-01 8.52849339843546E-01 -2.45671205321672E-02 2.03553619754178E-01 5.64082849275216E-01 1.11597776351686E-01 3.35192952806130E-01 3.35192952806130E-01 8.48551387724152E-02 5.64082849275216E-01 2.03553619754178E-01 1.11597776351686E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.15069E-03 6.06678E-04 (free atoms) -1.95126658089105E-04 -0.00000000000000E+00 -3.97412330918384E-04 1.59231879976007E-04 -4.80703627518272E-05 -1.15068882338915E-03 -1.75399458575154E-05 -2.63431898400755E-04 7.07335482650520E-04 1.59231879976007E-04 4.80703627518272E-05 -1.15068882338915E-03 -1.75399458575154E-05 2.63431898400755E-04 7.07335482650520E-04 -4.96459351547387E-04 -0.00000000000000E+00 -9.11546873190508E-04 -1.12766225001448E-05 -0.00000000000000E+00 6.81312238127592E-04 5.95330638829598E-04 6.75217625628705E-04 1.14777743923056E-03 -7.71182513759543E-04 -0.00000000000000E+00 -7.81201231002573E-04 5.95330638829598E-04 -6.75217625628705E-04 1.14777743923056E-03 Reduced forces (fred) 2.00242336810050E-03 2.00242336810050E-03 1.19325234599870E-02 -1.91888387710202E-03 -1.34924607021588E-03 3.45500637801189E-02 -1.38084703602007E-03 1.74084292591296E-03 -2.12381362734866E-02 -1.34924607021588E-03 -1.91888387710202E-03 3.45500637801189E-02 1.74084292591296E-03 -1.38084703602007E-03 -2.12381362734866E-02 5.09475136091627E-03 5.09475136091627E-03 2.73696954095201E-02 1.15722642045283E-04 1.15722642045283E-04 -2.04567740669913E-02 -2.10869295477723E-03 -1.01100781205129E-02 -3.44626478720793E-02 7.91400776165306E-03 7.91400776165306E-03 2.34559959283783E-02 -1.01100781205129E-02 -2.10869295477723E-03 -3.44626478720793E-02 Scale of Primitive Cell (acell) [bohr] 1.18500833835394E+01 1.18500833835394E+01 3.00255491127113E+01 Real space primitive translations (rprimd) [bohr] 1.02621722101451E+01 -5.92504169176972E+00 0.00000000000000E+00 1.02621722101451E+01 5.92504169176972E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00255491127113E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65133485778047E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18498226788372E+01 1.18498226788372E+01 3.00255491127113E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.32088728272049E-06 0.00000000000000E+00 -5.73292854448570E-07 0.00000000000000E+00 -2.88506528607694E-05 0.00000000000000E+00 -5.73292854448570E-07 0.00000000000000E+00 -6.17266369973965E-07 Total energy (etotal) [Ha]= -7.66762041430999E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.40491E-05 Relative =-1.83227E-07 --- Iteration: ( 75/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676446038228 -7.668E+01 4.734E-06 8.346E-02 2.513E-02 2.445E-02 ETOT 2 -76.676202281322 2.438E-04 1.018E-07 5.196E-03 1.894E-02 5.509E-03 ETOT 3 -76.676182967471 1.931E-05 5.237E-07 1.005E-03 4.006E-03 1.502E-03 ETOT 4 -76.676178782446 4.185E-06 3.945E-07 1.505E-04 1.138E-03 1.298E-03 ETOT 5 -76.676177482039 1.300E-06 6.412E-08 7.360E-05 3.205E-04 1.429E-03 ETOT 6 -76.676176665365 8.167E-07 1.140E-07 1.944E-05 3.347E-04 1.485E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.347E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61487225E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56104222E-05 sigma(3 1)= -1.05115366E-06 sigma(3 3)= -7.20268222E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87795926 2 1.90363 0.88740699 3 1.20000 2.59275292 4 1.90363 0.88740699 5 1.20000 2.59275292 6 1.90363 0.89426348 7 1.20000 2.57648010 8 1.41465 4.66759379 9 1.50737 2.63491862 10 1.41465 4.66759379 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634432059716552 Compensation charge over fine fft grid = 1.634410442049410 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04149 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00205 0.04149 38.78381 0.00000 -0.00017 0.00000 0.00000 0.02335 -0.03808 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01250 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01279 0.00017 0.00013 0.00000 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01263 0.00000 0.00000 -0.01250 0.00000 0.00000 19.61988 0.00000 0.00000 -0.00109 0.02335 0.00000 -0.01279 0.00017 0.00000 19.53115 0.03860 0.00205 -0.03808 0.00000 0.00017 -0.01263 0.00000 0.03860 19.57324 Atom # 10 0.64689 -1.86364 -0.00202 0.00195 0.00080 0.01435 -0.01384 -0.00568 -1.86364 5.43869 0.00548 -0.00527 -0.00218 -0.03915 0.03768 0.01557 -0.00202 0.00548 -0.36421 0.00080 0.00152 1.26508 -0.00434 -0.00819 0.00195 -0.00527 0.00080 -0.36302 0.00032 -0.00434 1.25876 -0.00184 0.00080 -0.00218 0.00152 0.00032 -0.36232 -0.00819 -0.00184 1.25505 0.01435 -0.03915 1.26508 -0.00434 -0.00819 -1.85281 0.02240 0.04218 -0.01384 0.03768 -0.00434 1.25876 -0.00184 0.02240 -1.82071 0.00995 -0.00568 0.01557 -0.00819 -0.00184 1.25505 0.04218 0.00995 -1.80168 Augmentation waves occupancies Rhoij: Atom # 1 1.18450 -0.00148 0.00000 0.03742 -0.04159 0.00000 -0.00007 0.00021 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17885 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03742 -0.00001 0.00000 0.63676 0.23775 0.00000 -0.00060 -0.00036 -0.04159 0.00024 0.00000 0.23775 0.88984 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00480 0.03324 -0.00161 -0.00218 0.01015 0.00973 -0.00927 -0.00318 0.03324 0.00235 0.02850 -0.02595 -0.01081 0.00149 -0.00109 -0.00065 -0.00161 0.02850 1.87805 0.02324 0.01368 0.05192 -0.00593 -0.01335 -0.00218 -0.02595 0.02324 1.80868 0.06763 -0.00588 0.03552 0.00042 0.01015 -0.01081 0.01368 0.06763 1.82050 -0.01344 0.00041 0.03165 0.00973 0.00149 0.05192 -0.00588 -0.01344 0.00191 -0.00041 -0.00068 -0.00927 -0.00109 -0.00593 0.03552 0.00041 -0.00041 0.00105 0.00010 -0.00318 -0.00065 -0.01335 0.00042 0.03165 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74116739526466E+00 0.00000000000000E+00 3.68252155381990E-01 9.03755425367313E+00 -3.21964747092975E+00 2.98109951901526E-01 1.24167712268181E+01 -2.94646867245570E+00 -1.06572736904670E-01 9.03755425367313E+00 3.21964747092975E+00 2.98109951901526E-01 1.24167712268181E+01 2.94646867245570E+00 -1.06572736904670E-01 1.41314010091171E+01 0.00000000000000E+00 -2.31704264952299E-01 1.75102331082396E+01 0.00000000000000E+00 -7.46160183864350E-01 7.87187004932694E+00 2.13628371489458E+00 3.34525742785951E+00 6.87662415302719E+00 0.00000000000000E+00 2.54397278800022E+00 7.87187004932694E+00 -2.13628371489458E+00 3.34525742785951E+00 Reduced coordinates (xred) 1.82273739592046E-01 1.82273739592046E-01 1.22642387344067E-02 7.12009159987167E-01 1.68629761793271E-01 9.92822870359125E-03 8.53596110355437E-01 3.56321055091761E-01 -3.54928944440854E-03 1.68629761793271E-01 7.12009159987167E-01 9.92822870359125E-03 3.56321055091761E-01 8.53596110355437E-01 -3.54928944440854E-03 6.88497208349150E-01 6.88497208349150E-01 -7.71665930429529E-03 8.53117578702061E-01 8.53117578702061E-01 -2.48500558524328E-02 2.03255926565253E-01 5.63796193737927E-01 1.11410171328825E-01 3.35036598931061E-01 3.35036598931061E-01 8.47242552416431E-02 5.63796193737927E-01 2.03255926565253E-01 1.11410171328825E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48491E-03 7.10992E-04 (free atoms) -3.61886152930987E-04 -0.00000000000000E+00 -2.08276853475344E-04 4.29866033536029E-04 9.06266279398880E-06 -6.28981361462453E-04 -9.44374765649825E-05 -5.01206725453096E-04 -7.09218720097310E-06 4.29866033536029E-04 -9.06266279398880E-06 -6.28981361462453E-04 -9.44374765649825E-05 5.01206725453096E-04 -7.09218720097310E-06 -9.08321596636637E-04 -0.00000000000000E+00 -3.28974650102807E-04 -4.21248965703325E-05 -0.00000000000000E+00 1.26676951540285E-04 9.83228923468467E-04 1.14081872646128E-03 1.48491101658394E-03 -1.32498231474107E-03 -0.00000000000000E+00 -1.28710038380317E-03 9.83228923468467E-04 -1.14081872646128E-03 1.48491101658394E-03 Reduced forces (fred) 3.71385554269457E-03 3.71385554269457E-03 6.25382478843149E-03 -4.35780050632173E-03 -4.46519721455741E-03 1.88861083895764E-02 -2.00060040369000E-03 3.93892903515788E-03 2.12953553798971E-04 -4.46519721455741E-03 -4.35780050632173E-03 1.88861083895764E-02 3.93892903515788E-03 -2.00060040369000E-03 2.12953553798971E-04 9.32164762010517E-03 9.32164762010517E-03 9.87795709052260E-03 4.32306622804105E-04 4.32306622804105E-04 -3.80366539270458E-03 -3.33077141617081E-03 -1.68499962511533E-02 -4.45866795525936E-02 1.35976269711315E-02 1.35976269711315E-02 3.86471187321870E-02 -1.68499962511533E-02 -3.33077141617081E-03 -4.45866795525936E-02 Scale of Primitive Cell (acell) [bohr] 1.18504583781842E+01 1.18504583781842E+01 3.00264992680611E+01 Real space primitive translations (rprimd) [bohr] 1.02624969555075E+01 -5.92522918909208E+00 0.00000000000000E+00 1.02624969555075E+01 5.92522918909208E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00264992680611E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65168150707475E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18501976652320E+01 1.18501976652320E+01 3.00264992680611E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.61487224977085E-06 0.00000000000000E+00 -1.05115366496343E-06 0.00000000000000E+00 -3.56104222322138E-05 0.00000000000000E+00 -1.05115366496343E-06 0.00000000000000E+00 -7.20268221712917E-06 Total energy (etotal) [Ha]= -7.66761766653653E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.74777E-05 Relative = 3.58361E-07 --- Iteration: ( 76/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.719972703288 -7.672E+01 1.820E-03 1.646E+01 2.965E-01 2.966E-01 ETOT 2 -76.680858359196 3.911E-02 2.707E-05 2.957E+00 2.298E-01 7.039E-02 ETOT 3 -76.676115977780 4.742E-03 1.847E-04 2.834E-01 3.672E-02 3.681E-02 ETOT 4 -76.674997962697 1.118E-03 7.701E-05 5.392E-02 2.465E-02 1.300E-02 ETOT 5 -76.674934293447 6.367E-05 2.210E-05 1.249E-02 6.504E-03 8.068E-03 ETOT 6 -76.674818434382 1.159E-04 1.182E-05 5.664E-03 3.677E-03 7.128E-03 ETOT 7 -76.674781114908 3.732E-05 1.057E-05 1.993E-03 3.161E-03 7.437E-03 ETOT 8 -76.674791717296 -1.060E-05 4.502E-06 8.484E-04 1.399E-03 7.483E-03 ETOT 9 -76.674836925127 -4.521E-05 4.100E-06 4.029E-04 1.548E-03 7.591E-03 ETOT 10 -76.674879795887 -4.287E-05 3.879E-06 2.180E-04 7.290E-04 7.723E-03 ETOT 11 -76.674929727169 -4.993E-05 1.874E-06 1.214E-04 4.627E-04 7.815E-03 ETOT 12 -76.674975589424 -4.586E-05 3.729E-06 6.627E-05 3.207E-04 7.855E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 3.207E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.81736933E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.21503296E-05 sigma(3 1)= 4.74328758E-06 sigma(3 3)= 1.67429218E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86420201 2 1.90363 0.88074276 3 1.20000 2.58513939 4 1.90363 0.88074276 5 1.20000 2.58513939 6 1.90363 0.89912737 7 1.20000 2.58632160 8 1.41465 4.65719520 9 1.50737 2.60664996 10 1.41465 4.65719520 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.625996274937207 Compensation charge over fine fft grid = 1.625975983381130 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04286 0.00000 -0.00005 0.00015 0.00000 -0.00103 0.00279 0.04286 38.78278 0.00000 -0.00006 0.00013 0.00000 0.02047 -0.05335 0.00000 0.00000 0.07293 0.00000 0.00000 -0.01044 0.00000 0.00000 -0.00005 -0.00006 0.00000 0.07299 -0.00003 0.00000 -0.01066 0.00018 0.00015 0.00013 0.00000 -0.00003 0.07295 0.00000 0.00018 -0.01048 0.00000 0.00000 -0.01044 0.00000 0.00000 19.55945 0.00000 0.00000 -0.00103 0.02047 0.00000 -0.01066 0.00018 0.00000 19.47038 0.03630 0.00279 -0.05335 0.00000 0.00018 -0.01048 0.00000 0.03630 19.51161 Atom # 10 0.64693 -1.86373 -0.00196 0.00193 0.00085 0.01393 -0.01374 -0.00607 -1.86373 5.43896 0.00532 -0.00524 -0.00233 -0.03804 0.03748 0.01667 -0.00196 0.00532 -0.36382 0.00081 0.00153 1.26313 -0.00439 -0.00825 0.00193 -0.00524 0.00081 -0.36278 0.00028 -0.00439 1.25759 -0.00163 0.00085 -0.00233 0.00153 0.00028 -0.36207 -0.00825 -0.00163 1.25382 0.01393 -0.03804 1.26313 -0.00439 -0.00825 -1.84321 0.02270 0.04256 -0.01374 0.03748 -0.00439 1.25759 -0.00163 0.02270 -1.81511 0.00889 -0.00607 0.01667 -0.00825 -0.00163 1.25382 0.04256 0.00889 -1.79581 Augmentation waves occupancies Rhoij: Atom # 1 1.17457 -0.00143 0.00000 0.02735 -0.06420 0.00000 -0.00006 0.00028 -0.00143 0.00000 0.00000 -0.00001 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16565 0.00000 0.00000 -0.00165 0.00000 0.00000 0.02735 -0.00001 0.00000 0.62778 0.21797 0.00000 -0.00058 -0.00034 -0.06420 0.00029 0.00000 0.21797 0.86940 0.00000 -0.00034 -0.00114 0.00000 0.00000 -0.00165 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00058 -0.00034 0.00000 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00034 -0.00114 0.00000 0.00000 0.00000 Atom # 10 2.00278 0.03202 -0.00481 0.00211 0.01280 0.00926 -0.00901 -0.00330 0.03202 0.00229 0.02786 -0.02608 -0.01171 0.00145 -0.00108 -0.00066 -0.00481 0.02786 1.86702 0.02773 0.02151 0.05040 -0.00591 -0.01333 0.00211 -0.02608 0.02773 1.79468 0.06777 -0.00588 0.03521 0.00076 0.01280 -0.01171 0.02151 0.06777 1.80765 -0.01345 0.00076 0.03118 0.00926 0.00145 0.05040 -0.00588 -0.01345 0.00184 -0.00041 -0.00068 -0.00901 -0.00108 -0.00591 0.03521 0.00076 -0.00041 0.00103 0.00011 -0.00330 -0.00066 -0.01333 0.00076 0.03118 -0.00068 0.00011 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.79007252205091E+00 0.00000000000000E+00 2.83762342405149E-01 9.02163567502656E+00 -3.22023608551836E+00 2.96325880795643E-01 1.23905312277536E+01 -2.98351135458990E+00 -1.56398523801656E-01 9.02163567502656E+00 3.22023608551836E+00 2.96325880795643E-01 1.23905312277536E+01 2.98351135458990E+00 -1.56398523801656E-01 1.40361900870146E+01 0.00000000000000E+00 -3.25895075242614E-01 1.74397512495457E+01 0.00000000000000E+00 -6.46892361113097E-01 7.94178262558496E+00 2.13706489514560E+00 3.41070535955630E+00 6.91237415083486E+00 0.00000000000000E+00 2.59343052182417E+00 7.94178262558496E+00 -2.13706489514560E+00 3.41070535955630E+00 Reduced coordinates (xred) 1.84703178513510E-01 1.84703178513510E-01 9.45278858559279E-03 7.11463252676120E-01 1.67846984726193E-01 9.87130949039546E-03 8.55659986158553E-01 3.52005823886995E-01 -5.21000132739611E-03 1.67846984726193E-01 7.11463252676120E-01 9.87130949039546E-03 3.52005823886995E-01 8.55659986158553E-01 -5.21000132739611E-03 6.84031481774533E-01 6.84031481774533E-01 -1.08563286489786E-02 8.49898641657915E-01 8.49898641657915E-01 -2.15495004566403E-02 2.06648503354654E-01 5.67411879645695E-01 1.13618588070441E-01 3.36863600710983E-01 3.36863600710983E-01 8.63932480484861E-02 5.67411879645695E-01 2.06648503354654E-01 1.13618588070441E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.85530E-03 3.98766E-03 (free atoms) 1.51799942507155E-03 -0.00000000000000E+00 4.08266589379772E-03 -2.77116504324772E-03 -1.18783356059091E-03 3.04873586935374E-03 1.02244820305406E-03 3.48222151244057E-03 -8.57404968189993E-04 -2.77116504324772E-03 1.18783356059091E-03 3.04873586935374E-03 1.02244820305406E-03 -3.48222151244057E-03 -8.57404968189993E-04 4.98068957954904E-03 -0.00000000000000E+00 2.85518809839189E-03 -5.65914509823694E-04 -0.00000000000000E+00 -3.37208451073082E-03 -5.14531963904725E-03 -6.27607276195263E-03 -7.38138592146364E-03 7.85529846368492E-03 -0.00000000000000E+00 6.81434055914101E-03 -5.14531963904725E-03 6.27607276195263E-03 -7.38138592146364E-03 Reduced forces (fred) -1.55745232858348E-02 -1.55745232858348E-02 -1.22557150918128E-01 2.13954725287463E-02 3.54682835203297E-02 -9.15197059395739E-02 1.01375236384313E-02 -3.11179576017378E-02 2.57383564606768E-02 3.54682835203297E-02 2.13954725287463E-02 -9.15197059395739E-02 -3.11179576017378E-02 1.01375236384313E-02 2.57383564606768E-02 -5.11013802475882E-02 -5.11013802475882E-02 -8.57096142022915E-02 5.80622664638065E-03 5.80622664638065E-03 1.01226277398342E-01 1.56127067539517E-02 8.99682298496674E-02 2.21581107025209E-01 -8.05945818023462E-02 -8.05945818023462E-02 -2.04559027370546E-01 8.99682298496674E-02 1.56127067539517E-02 2.21581107025209E-01 Scale of Primitive Cell (acell) [bohr] 1.18474603332326E+01 1.18474603332326E+01 3.00189028703802E+01 Real space primitive translations (rprimd) [bohr] 1.02599006485795E+01 -5.92373016661632E+00 0.00000000000000E+00 1.02599006485795E+01 5.92373016661632E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00189028703802E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64891069379070E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18471996862382E+01 1.18471996862382E+01 3.00189028703802E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.81736933050519E-05 0.00000000000000E+00 4.74328757709147E-06 0.00000000000000E+00 -1.21503296443674E-05 0.00000000000000E+00 4.74328757709147E-06 0.00000000000000E+00 1.67429217614256E-05 Total energy (etotal) [Ha]= -7.66749755894238E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.20108E-03 Relative = 1.56644E-05 --- Iteration: ( 77/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.705585512215 -7.671E+01 5.632E-04 9.071E+00 2.608E-01 2.642E-01 ETOT 2 -76.678688041047 2.690E-02 1.006E-05 6.746E-01 2.010E-01 6.318E-02 ETOT 3 -76.676676226164 2.012E-03 5.465E-05 1.444E-01 4.039E-02 2.649E-02 ETOT 4 -76.676182269757 4.940E-04 6.766E-05 2.517E-02 1.511E-02 1.138E-02 ETOT 5 -76.676128778356 5.349E-05 9.292E-06 9.803E-03 3.814E-03 8.767E-03 ETOT 6 -76.676015676733 1.131E-04 1.971E-05 2.730E-03 3.225E-03 5.606E-03 ETOT 7 -76.676005140826 1.054E-05 4.194E-06 1.169E-03 1.759E-03 3.847E-03 ETOT 8 -76.676024845568 -1.970E-05 4.724E-06 5.076E-04 1.529E-03 2.347E-03 ETOT 9 -76.676049872997 -2.503E-05 2.585E-06 2.706E-04 9.510E-04 1.597E-03 ETOT 10 -76.676091996554 -4.212E-05 1.524E-06 1.413E-04 6.024E-04 1.106E-03 ETOT 11 -76.676124944418 -3.295E-05 2.064E-06 8.618E-05 3.195E-04 8.570E-04 ETOT 12 -76.676157053697 -3.211E-05 5.760E-07 4.776E-05 2.756E-04 5.821E-04 At SCF step 12, forces are converged : for the second time, max diff in force= 2.756E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.05087842E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.89981789E-05 sigma(3 1)= -3.22054627E-07 sigma(3 3)= -1.02368435E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87777465 2 1.90363 0.88621048 3 1.20000 2.59300652 4 1.90363 0.88621048 5 1.20000 2.59300652 6 1.90363 0.89473899 7 1.20000 2.58116454 8 1.41465 4.66461410 9 1.50737 2.63457519 10 1.41465 4.66461410 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633431336120517 Compensation charge over fine fft grid = 1.633450935509066 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04152 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00214 0.04152 38.78509 0.00000 -0.00016 0.00002 0.00000 0.02296 -0.03997 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01245 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01274 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01257 0.00000 0.00000 -0.01245 0.00000 0.00000 19.61939 0.00000 0.00000 -0.00109 0.02296 0.00000 -0.01274 0.00017 0.00000 19.53062 0.03833 0.00214 -0.03997 0.00000 0.00017 -0.01257 0.00000 0.03833 19.57258 Atom # 10 0.64685 -1.86351 -0.00201 0.00195 0.00081 0.01431 -0.01382 -0.00573 -1.86351 5.43826 0.00546 -0.00527 -0.00220 -0.03904 0.03765 0.01572 -0.00201 0.00546 -0.36408 0.00080 0.00152 1.26443 -0.00434 -0.00820 0.00195 -0.00527 0.00080 -0.36291 0.00032 -0.00434 1.25819 -0.00182 0.00081 -0.00220 0.00152 0.00032 -0.36221 -0.00820 -0.00182 1.25448 0.01431 -0.03904 1.26443 -0.00434 -0.00820 -1.84946 0.02243 0.04223 -0.01382 0.03765 -0.00434 1.25819 -0.00182 0.02243 -1.81776 0.00984 -0.00573 0.01572 -0.00820 -0.00182 1.25448 0.04223 0.00984 -1.79876 Augmentation waves occupancies Rhoij: Atom # 1 1.18316 -0.00147 0.00000 0.03613 -0.04442 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17713 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03613 -0.00001 0.00000 0.63564 0.23535 0.00000 -0.00059 -0.00036 -0.04442 0.00024 0.00000 0.23535 0.88704 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03310 -0.00198 -0.00168 0.01046 0.00968 -0.00924 -0.00320 0.03310 0.00234 0.02844 -0.02596 -0.01093 0.00149 -0.00109 -0.00065 -0.00198 0.02844 1.87682 0.02373 0.01456 0.05175 -0.00592 -0.01335 -0.00168 -0.02596 0.02373 1.80693 0.06776 -0.00587 0.03548 0.00046 0.01046 -0.01093 0.01456 0.06776 1.81906 -0.01344 0.00045 0.03160 0.00968 0.00149 0.05175 -0.00587 -0.01344 0.00190 -0.00041 -0.00068 -0.00924 -0.00109 -0.00592 0.03548 0.00045 -0.00041 0.00105 0.00010 -0.00320 -0.00065 -0.01335 0.00046 0.03160 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74726225150333E+00 0.00000000000000E+00 3.58428379183362E-01 9.03536036880444E+00 -3.21974700183084E+00 2.97254668731502E-01 1.24135847256359E+01 -2.95091743018420E+00 -1.12144440000420E-01 9.03536036880444E+00 3.21974700183084E+00 2.97254668731502E-01 1.24135847256359E+01 2.95091743018420E+00 -1.12144440000420E-01 1.41196480726807E+01 0.00000000000000E+00 -2.43315446235462E-01 1.75011475515840E+01 0.00000000000000E+00 -7.34139798099517E-01 7.88081618424089E+00 2.13640616425569E+00 3.35302775334029E+00 6.88157707366709E+00 0.00000000000000E+00 2.55046330466109E+00 7.88081618424089E+00 -2.13640616425569E+00 3.35302775334029E+00 Reduced coordinates (xred) 1.82575498820924E-01 1.82575498820924E-01 1.19373830929304E-02 7.11929431136271E-01 1.68518915226183E-01 9.90000530899584E-03 8.53838768905093E-01 3.55799773222314E-01 -3.73494739751709E-03 1.68518915226183E-01 7.11929431136271E-01 9.90000530899584E-03 3.55799773222314E-01 8.53838768905093E-01 -3.73494739751709E-03 6.87942721118962E-01 6.87942721118962E-01 -8.10357065129077E-03 8.52697390711618E-01 8.52697390711618E-01 -2.44503742523056E-02 2.03686826632539E-01 5.64257261282073E-01 1.11671896360568E-01 3.35286746049160E-01 3.35286746049160E-01 8.49426532619098E-02 5.64257261282073E-01 2.03686826632539E-01 1.11671896360568E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.82116E-04 2.54175E-04 (free atoms) -5.59171599099077E-05 -0.00000000000000E+00 5.66794918534021E-04 5.06394376900253E-05 -3.70068488870800E-05 1.06464798171879E-04 3.23336529169575E-05 -1.15876441925827E-04 -4.00579082911015E-04 5.06394376900253E-05 3.70068488870800E-05 1.06464798171879E-04 3.23336529169575E-05 1.15876441925827E-04 -4.00579082911015E-04 -3.18608513424992E-04 -0.00000000000000E+00 3.53867049505367E-04 1.64657821693931E-05 -0.00000000000000E+00 -5.82115759268690E-04 2.72180168197921E-04 2.10989051524133E-04 3.01338353998746E-04 -3.52246626444302E-04 -0.00000000000000E+00 -3.52994347289917E-04 2.72180168197921E-04 -2.10989051524133E-04 3.01338353998746E-04 Reduced forces (fred) 5.73834561304397E-04 5.73834561304397E-04 -1.70184187269510E-02 -7.38941663311759E-04 -3.00405097445604E-04 -3.19668094353356E-03 -1.01839165338165E-03 3.54761112529259E-04 1.20276705794575E-02 -3.00405097445604E-04 -7.38941663311759E-04 -3.19668094353356E-03 3.54761112529259E-04 -1.01839165338165E-03 1.20276705794575E-02 3.26963273570484E-03 3.26963273570484E-03 -1.06251087037428E-02 -1.68975586437702E-04 -1.68975586437702E-04 1.74784378173583E-02 -1.54304899746073E-03 -4.04330008268765E-03 -9.04789743017611E-03 3.61483467118660E-03 3.61483467118660E-03 1.05989052018398E-02 -4.04330008268765E-03 -1.54304899746073E-03 -9.04789743017611E-03 Scale of Primitive Cell (acell) [bohr] 1.18501460960449E+01 1.18501460960449E+01 3.00257080126407E+01 Real space primitive translations (rprimd) [bohr] 1.02622265191749E+01 -5.92507304802245E+00 0.00000000000000E+00 1.02622265191749E+01 5.92507304802245E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00257080126407E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65139282840269E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18498853899630E+01 1.18498853899630E+01 3.00257080126407E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.05087841609603E-06 0.00000000000000E+00 -3.22054627389990E-07 0.00000000000000E+00 -3.89981789178113E-05 0.00000000000000E+00 -3.22054627389990E-07 0.00000000000000E+00 -1.02368434958221E-05 Total energy (etotal) [Ha]= -7.66761570536972E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.18146E-03 Relative =-1.54086E-05 --- Iteration: ( 78/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676225558834 -7.668E+01 7.841E-07 5.577E-03 3.441E-03 4.024E-03 ETOT 2 -76.676213069926 1.249E-05 2.995E-07 4.170E-04 3.392E-03 6.444E-04 ETOT 3 -76.676212388840 6.811E-07 1.457E-07 8.510E-05 7.055E-04 9.388E-04 ETOT 4 -76.676212244296 1.445E-07 1.310E-07 1.593E-05 1.113E-04 9.283E-04 ETOT 5 -76.676212260506 -1.621E-08 5.495E-08 3.764E-06 9.038E-05 9.188E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.038E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.95213776E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.11031204E-05 sigma(3 1)= -4.67694620E-07 sigma(3 3)= -2.86489209E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87818739 2 1.90363 0.88596747 3 1.20000 2.59232853 4 1.90363 0.88596747 5 1.20000 2.59232853 6 1.90363 0.89496618 7 1.20000 2.58248013 8 1.41465 4.66735525 9 1.50737 2.63601999 10 1.41465 4.66735525 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633817374813642 Compensation charge over fine fft grid = 1.633822629531561 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04165 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00213 0.04165 38.78364 0.00000 -0.00016 0.00001 0.00000 0.02311 -0.03965 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01226 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01255 0.00017 0.00014 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01238 0.00000 0.00000 -0.01226 0.00000 0.00000 19.61277 0.00000 0.00000 -0.00109 0.02311 0.00000 -0.01255 0.00017 0.00000 19.52401 0.03838 0.00213 -0.03965 0.00000 0.00017 -0.01238 0.00000 0.03838 19.56600 Atom # 10 0.64691 -1.86369 -0.00202 0.00194 0.00081 0.01433 -0.01382 -0.00573 -1.86369 5.43886 0.00547 -0.00526 -0.00220 -0.03909 0.03762 0.01571 -0.00202 0.00547 -0.36420 0.00080 0.00152 1.26507 -0.00434 -0.00820 0.00194 -0.00526 0.00080 -0.36302 0.00032 -0.00434 1.25881 -0.00182 0.00081 -0.00220 0.00152 0.00032 -0.36233 -0.00820 -0.00182 1.25509 0.01433 -0.03909 1.26507 -0.00434 -0.00820 -1.85283 0.02241 0.04224 -0.01382 0.03762 -0.00434 1.25881 -0.00182 0.02241 -1.82100 0.00985 -0.00573 0.01571 -0.00820 -0.00182 1.25509 0.04224 0.00985 -1.80198 Augmentation waves occupancies Rhoij: Atom # 1 1.18343 -0.00147 0.00000 0.03646 -0.04383 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17730 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03646 -0.00001 0.00000 0.63581 0.23577 0.00000 -0.00059 -0.00036 -0.04383 0.00024 0.00000 0.23577 0.88761 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00465 0.03315 -0.00184 -0.00185 0.01035 0.00970 -0.00924 -0.00321 0.03315 0.00234 0.02847 -0.02594 -0.01092 0.00149 -0.00109 -0.00065 -0.00184 0.02847 1.87736 0.02352 0.01431 0.05181 -0.00592 -0.01335 -0.00185 -0.02594 0.02352 1.80748 0.06774 -0.00587 0.03550 0.00045 0.01035 -0.01092 0.01431 0.06774 1.81960 -0.01344 0.00044 0.03162 0.00970 0.00149 0.05181 -0.00587 -0.01344 0.00191 -0.00041 -0.00068 -0.00924 -0.00109 -0.00592 0.03550 0.00044 -0.00041 0.00105 0.00010 -0.00321 -0.00065 -0.01335 0.00045 0.03162 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74635153142649E+00 0.00000000000000E+00 3.61045907585282E-01 9.03536983978047E+00 -3.21956151868657E+00 2.96686169555573E-01 1.24141953129385E+01 -2.95005839256359E+00 -1.10382530182520E-01 9.03536983978047E+00 3.21956151868657E+00 2.96686169555573E-01 1.24141953129385E+01 2.95005839256359E+00 -1.10382530182520E-01 1.41216157918947E+01 0.00000000000000E+00 -2.41290766319305E-01 1.75024323305196E+01 0.00000000000000E+00 -7.36549954600174E-01 7.87965022335717E+00 2.13621928056306E+00 3.35114818578197E+00 6.88118385164769E+00 0.00000000000000E+00 2.54968004501973E+00 7.87965022335717E+00 -2.13621928056306E+00 3.35114818578197E+00 Reduced coordinates (xred) 1.82529576645988E-01 1.82529576645988E-01 1.20244572439297E-02 7.11908195864614E-01 1.68533598163769E-01 9.88098766870414E-03 8.53788777494954E-01 3.55898992519767E-01 -3.67623614274862E-03 1.68533598163769E-01 7.11908195864614E-01 9.88098766870414E-03 3.55898992519767E-01 8.53788777494954E-01 -3.67623614274862E-03 6.88032751446145E-01 6.88032751446145E-01 -8.03607087632251E-03 8.52752748044537E-01 8.52752748044537E-01 -2.45304357452553E-02 2.03644059833149E-01 5.64179892256155E-01 1.11608350161093E-01 3.35264740836056E-01 3.35264740836056E-01 8.49158459988878E-02 5.64179892256155E-01 2.03644059833149E-01 1.11608350161093E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.18830E-04 4.28319E-04 (free atoms) -2.12996136113186E-04 -0.00000000000000E+00 -6.86471823798192E-05 1.99223312311783E-04 -9.55323979157203E-05 -6.58801167989347E-04 -1.82787332466331E-05 -2.28364485873079E-04 2.70938674029813E-04 1.99223312311783E-04 9.55323979157203E-05 -6.58801167989347E-04 -1.82787332466331E-05 2.28364485873079E-04 2.70938674029813E-04 -4.37771617542466E-04 -0.00000000000000E+00 -3.92848158801001E-04 4.97063626237228E-05 -0.00000000000000E+00 1.41694319754931E-04 4.94197572791425E-04 5.37866827364148E-04 9.18830193087468E-04 -7.49222912681221E-04 -0.00000000000000E+00 -7.42134376829979E-04 4.94197572791425E-04 -5.37866827364148E-04 9.18830193087468E-04 Reduced forces (fred) 2.18583315476369E-03 2.18583315476369E-03 2.06119775410290E-03 -2.61053335901760E-03 -1.47845087515206E-03 1.97811394551746E-02 -1.16550565474127E-03 1.54066984209854E-03 -8.13519458555435E-03 -1.47845087515206E-03 -2.61053335901760E-03 1.97811394551746E-02 1.54066984209854E-03 -1.16550565474127E-03 -8.13519458555435E-03 4.49254964573796E-03 4.49254964573796E-03 1.17956442573836E-02 -5.10102283582755E-04 -5.10102283582755E-04 -4.25450839383412E-03 -1.88468319639530E-03 -8.25853779647003E-03 -2.75887613262126E-02 7.68876052275881E-03 7.68876052275881E-03 2.22832992955324E-02 -8.25853779647003E-03 -1.88468319639530E-03 -2.75887613262126E-02 Scale of Primitive Cell (acell) [bohr] 1.18502467075544E+01 1.18502467075544E+01 3.00259629404520E+01 Real space primitive translations (rprimd) [bohr] 1.02623136487421E+01 -5.92512335377720E+00 0.00000000000000E+00 1.02623136487421E+01 5.92512335377720E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00259629404520E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65148583365184E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18499859992590E+01 1.18499859992590E+01 3.00259629404520E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.95213775930494E-07 0.00000000000000E+00 -4.67694620114290E-07 0.00000000000000E+00 -3.11031204411473E-05 0.00000000000000E+00 -4.67694620114290E-07 0.00000000000000E+00 -2.86489209333930E-06 Total energy (etotal) [Ha]= -7.66762122605063E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.52068E-05 Relative =-7.19999E-07 --- Iteration: ( 79/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676225872019 -7.668E+01 1.088E-07 3.693E-03 4.343E-03 4.753E-03 ETOT 2 -76.676216406623 9.465E-06 1.218E-08 8.370E-04 3.883E-03 1.115E-03 ETOT 3 -76.676215061673 1.345E-06 5.263E-08 5.775E-05 6.318E-04 1.223E-03 ETOT 4 -76.676214781228 2.804E-07 8.505E-09 1.840E-05 3.902E-04 9.623E-04 ETOT 5 -76.676214751862 2.937E-08 2.063E-09 3.196E-06 9.662E-05 8.976E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.662E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.19863777E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.04798391E-05 sigma(3 1)= -4.09660887E-07 sigma(3 3)= -2.24020328E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87754280 2 1.90363 0.88627263 3 1.20000 2.59302880 4 1.90363 0.88627263 5 1.20000 2.59302880 6 1.90363 0.89499663 7 1.20000 2.58235469 8 1.41465 4.66721362 9 1.50737 2.63613923 10 1.41465 4.66721362 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633783503814955 Compensation charge over fine fft grid = 1.633749922059999 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04166 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00214 0.04166 38.78374 0.00000 -0.00016 0.00002 0.00000 0.02311 -0.03986 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01225 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01253 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00017 -0.01236 0.00000 0.00000 -0.01225 0.00000 0.00000 19.61247 0.00000 0.00000 -0.00109 0.02311 0.00000 -0.01253 0.00017 0.00000 19.52371 0.03835 0.00214 -0.03986 0.00000 0.00017 -0.01236 0.00000 0.03835 19.56570 Atom # 10 0.64691 -1.86370 -0.00202 0.00194 0.00081 0.01433 -0.01381 -0.00574 -1.86370 5.43888 0.00547 -0.00526 -0.00220 -0.03908 0.03761 0.01573 -0.00202 0.00547 -0.36420 0.00080 0.00152 1.26508 -0.00434 -0.00820 0.00194 -0.00526 0.00080 -0.36303 0.00032 -0.00434 1.25882 -0.00182 0.00081 -0.00220 0.00152 0.00032 -0.36233 -0.00820 -0.00182 1.25511 0.01433 -0.03908 1.26508 -0.00434 -0.00820 -1.85287 0.02240 0.04225 -0.01381 0.03761 -0.00434 1.25882 -0.00182 0.02240 -1.82106 0.00984 -0.00574 0.01573 -0.00820 -0.00182 1.25511 0.04225 0.00984 -1.80205 Augmentation waves occupancies Rhoij: Atom # 1 1.18327 -0.00147 0.00000 0.03633 -0.04412 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17711 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03633 -0.00001 0.00000 0.63566 0.23551 0.00000 -0.00059 -0.00036 -0.04412 0.00024 0.00000 0.23551 0.88737 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00462 0.03314 -0.00186 -0.00180 0.01038 0.00970 -0.00924 -0.00321 0.03314 0.00234 0.02846 -0.02593 -0.01094 0.00149 -0.00109 -0.00065 -0.00186 0.02846 1.87728 0.02354 0.01439 0.05180 -0.00592 -0.01336 -0.00180 -0.02593 0.02354 1.80733 0.06777 -0.00587 0.03550 0.00046 0.01038 -0.01094 0.01439 0.06777 1.81952 -0.01345 0.00045 0.03161 0.00970 0.00149 0.05180 -0.00587 -0.01345 0.00191 -0.00041 -0.00068 -0.00924 -0.00109 -0.00592 0.03550 0.00045 -0.00041 0.00105 0.00010 -0.00321 -0.00065 -0.01336 0.00046 0.03161 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74705053467800E+00 0.00000000000000E+00 3.60242906581517E-01 9.03507049188878E+00 -3.21951352213573E+00 2.96236450595395E-01 1.24139193977410E+01 -2.95055219574209E+00 -1.10509862353797E-01 9.03507049188878E+00 3.21951352213573E+00 2.96236450595395E-01 1.24139193977410E+01 2.95055219574209E+00 -1.10509862353797E-01 1.41203662391885E+01 0.00000000000000E+00 -2.42517037356546E-01 1.75014712779525E+01 0.00000000000000E+00 -7.35451785668129E-01 7.88068452382126E+00 2.13623331671324E+00 3.35180225324927E+00 6.88173548118677E+00 0.00000000000000E+00 2.55045337543242E+00 7.88068452382126E+00 -2.13623331671324E+00 3.35180225324927E+00 Reduced coordinates (xred) 1.82563709252319E-01 1.82563709252319E-01 1.19977186699557E-02 7.11889856368042E-01 1.68523133576938E-01 9.86601409520200E-03 8.53817359157522E-01 3.55844026850802E-01 -3.68047840652308E-03 1.68523133576938E-01 7.11889856368042E-01 9.86601409520200E-03 3.55844026850802E-01 8.53817359157522E-01 -3.68047840652308E-03 6.87972156438772E-01 6.87972156438772E-01 -8.07691458656543E-03 8.52706277725852E-01 8.52706277725852E-01 -2.44938719362851E-02 2.03693353088131E-01 5.64231704127462E-01 1.11630179906703E-01 3.35291756519296E-01 3.35291756519296E-01 8.49416366574673E-02 5.64231704127462E-01 2.03693353088131E-01 1.11630179906703E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.97648E-04 4.16883E-04 (free atoms) -1.84075365463367E-04 -0.00000000000000E+00 -8.72048042087994E-05 1.43575107336085E-04 -9.55646471608905E-05 -7.36717747749357E-04 -1.84053440735594E-05 -1.84739893935164E-04 3.29558282058019E-04 1.43575107336085E-04 9.55646471608905E-05 -7.36717747749357E-04 -1.84053440735594E-05 1.84739893935164E-04 3.29558282058019E-04 -3.51254269711704E-04 -0.00000000000000E+00 -4.60536878977482E-04 5.46139152535192E-05 -0.00000000000000E+00 2.37965927453666E-04 4.45514997953782E-04 4.74626867329577E-04 8.97648128618480E-04 -6.60653802511063E-04 -0.00000000000000E+00 -6.71201570121668E-04 4.45514997953782E-04 -4.74626867329577E-04 8.97648128618480E-04 Reduced forces (fred) 1.88903835106482E-03 1.88903835106482E-03 2.61840713224241E-03 -2.03964425946467E-03 -9.07180084285868E-04 2.21206506070205E-02 -9.05724870177498E-04 1.28348754072253E-03 -9.89530065527285E-03 -9.07180084285868E-04 -2.03964425946467E-03 2.21206506070205E-02 1.28348754072253E-03 -9.05724870177498E-04 -9.89530065527285E-03 3.60467998958136E-03 3.60467998958136E-03 1.38280575194918E-02 -5.60464895212897E-04 -5.60464895212897E-04 -7.14515315215266E-03 -1.75979117761205E-03 -7.38423431423732E-03 -2.69527382527110E-02 6.77983371962158E-03 6.77983371962158E-03 2.01534651023451E-02 -7.38423431423732E-03 -1.75979117761205E-03 -2.69527382527110E-02 Scale of Primitive Cell (acell) [bohr] 1.18502417873443E+01 1.18502417873443E+01 3.00259504737034E+01 Real space primitive translations (rprimd) [bohr] 1.02623093878402E+01 -5.92512089367215E+00 0.00000000000000E+00 1.02623093878402E+01 5.92512089367215E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00259504737034E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65148128537437E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18499810791571E+01 1.18499810791571E+01 3.00259504737034E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.19863776837268E-07 0.00000000000000E+00 -4.09660887392445E-07 0.00000000000000E+00 -3.04798391062743E-05 0.00000000000000E+00 -4.09660887392445E-07 0.00000000000000E+00 -2.24020327775079E-06 Total energy (etotal) [Ha]= -7.66762147518623E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.49136E-06 Relative =-3.24919E-08 --- Iteration: ( 80/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677979221081 -7.668E+01 9.889E-05 5.011E-01 5.676E-02 5.652E-02 ETOT 2 -76.676317637193 1.662E-03 1.198E-06 3.227E-02 4.386E-02 1.266E-02 ETOT 3 -76.676173349021 1.443E-04 3.240E-06 5.797E-03 8.192E-03 4.772E-03 ETOT 4 -76.676141551855 3.180E-05 3.244E-06 1.137E-03 3.254E-03 1.947E-03 ETOT 5 -76.676133288317 8.264E-06 4.700E-07 5.760E-04 6.822E-04 1.400E-03 ETOT 6 -76.676123554611 9.734E-06 8.513E-07 1.993E-04 7.136E-04 9.102E-04 ETOT 7 -76.676122032919 1.522E-06 1.680E-07 9.549E-05 5.117E-04 9.975E-04 ETOT 8 -76.676124244720 -2.212E-06 2.197E-07 4.545E-05 3.379E-04 1.127E-03 ETOT 9 -76.676128769418 -4.525E-06 6.735E-08 2.150E-05 3.217E-04 1.340E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.217E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.84577640E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.92908098E-05 sigma(3 1)= -1.22664747E-06 sigma(3 3)= -8.23580807E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87943409 2 1.90363 0.88690262 3 1.20000 2.59169546 4 1.90363 0.88690262 5 1.20000 2.59169546 6 1.90363 0.89490145 7 1.20000 2.57558805 8 1.41465 4.66622292 9 1.50737 2.63444325 10 1.41465 4.66622292 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634424753912652 Compensation charge over fine fft grid = 1.634400788917738 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04162 0.00000 -0.00003 0.00013 0.00000 -0.00110 0.00204 0.04162 38.78176 0.00000 -0.00017 0.00001 0.00000 0.02352 -0.03782 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01231 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07303 -0.00003 0.00000 -0.01261 0.00018 0.00013 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01245 0.00000 0.00000 -0.01231 0.00000 0.00000 19.61298 0.00000 0.00000 -0.00110 0.02352 0.00000 -0.01261 0.00018 0.00000 19.52421 0.03873 0.00204 -0.03782 0.00000 0.00018 -0.01245 0.00000 0.03873 19.56612 Atom # 10 0.64692 -1.86374 -0.00201 0.00195 0.00079 0.01429 -0.01388 -0.00562 -1.86374 5.43901 0.00545 -0.00529 -0.00216 -0.03897 0.03779 0.01542 -0.00201 0.00545 -0.36426 0.00081 0.00152 1.26535 -0.00435 -0.00819 0.00195 -0.00529 0.00081 -0.36307 0.00032 -0.00435 1.25907 -0.00184 0.00079 -0.00216 0.00152 0.00032 -0.36238 -0.00819 -0.00184 1.25537 0.01429 -0.03897 1.26535 -0.00435 -0.00819 -1.85425 0.02246 0.04217 -0.01388 0.03779 -0.00435 1.25907 -0.00184 0.02246 -1.82230 0.00991 -0.00562 0.01542 -0.00819 -0.00184 1.25537 0.04217 0.00991 -1.80340 Augmentation waves occupancies Rhoij: Atom # 1 1.18478 -0.00148 0.00000 0.03779 -0.04156 0.00000 -0.00007 0.00021 -0.00148 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18099 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03779 -0.00001 0.00000 0.63796 0.23879 0.00000 -0.00060 -0.00036 -0.04156 0.00024 0.00000 0.23879 0.89037 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00469 0.03324 -0.00191 -0.00204 0.01025 0.00966 -0.00929 -0.00314 0.03324 0.00234 0.02836 -0.02602 -0.01071 0.00149 -0.00110 -0.00065 -0.00191 0.02836 1.87724 0.02377 0.01410 0.05184 -0.00594 -0.01333 -0.00204 -0.02602 0.02377 1.80929 0.06699 -0.00589 0.03553 0.00042 0.01025 -0.01071 0.01410 0.06699 1.82031 -0.01342 0.00041 0.03169 0.00966 0.00149 0.05184 -0.00589 -0.01342 0.00191 -0.00041 -0.00068 -0.00929 -0.00110 -0.00594 0.03553 0.00041 -0.00041 0.00105 0.00010 -0.00314 -0.00065 -0.01333 0.00042 0.03169 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.73742735344282E+00 0.00000000000000E+00 3.66365621265762E-01 9.04106010661663E+00 -3.22173301177215E+00 3.05914185630789E-01 1.24169900811632E+01 -2.94556885523736E+00 -1.12271043131809E-01 9.04106010661663E+00 3.22173301177215E+00 3.05914185630789E-01 1.24169900811632E+01 2.94556885523736E+00 -1.12271043131809E-01 1.41338723280102E+01 0.00000000000000E+00 -2.29854603708233E-01 1.75138477941178E+01 0.00000000000000E+00 -7.47905720518794E-01 7.86680332394378E+00 2.13634058135687E+00 3.34568620782427E+00 6.87058212414298E+00 0.00000000000000E+00 2.54011625920727E+00 7.86680332394378E+00 -2.13634058135687E+00 3.34568620782427E+00 Reduced coordinates (xred) 1.82103034070246E-01 1.82103034070246E-01 1.22021812384257E-02 7.12400998369187E-01 1.68635244440845E-01 1.01887844268131E-02 8.53584809669438E-01 3.56430184049188E-01 -3.73930177015075E-03 1.68635244440845E-01 7.12400998369187E-01 1.01887844268131E-02 3.56430184049188E-01 8.53584809669438E-01 -3.73930177015075E-03 6.88661153967640E-01 6.88661153967640E-01 -7.65554236023642E-03 8.53347642627867E-01 8.53347642627867E-01 -2.49097639661054E-02 2.03017107189622E-01 5.63589768743052E-01 1.11431496584552E-01 3.34763389978056E-01 3.34763389978056E-01 8.46011666008237E-02 5.63589768743052E-01 2.03017107189622E-01 1.11431496584552E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34018E-03 6.53283E-04 (free atoms) 1.41794398221875E-04 -0.00000000000000E+00 -2.22068990761280E-04 -7.65984244844707E-05 1.65989933596181E-04 -9.43838482968099E-04 -7.85243479007772E-05 -3.67678637114277E-04 2.74986766424268E-04 -7.65984244844707E-05 -1.65989933596181E-04 -9.43838482968099E-04 -7.85243479007772E-05 3.67678637114277E-04 2.74986766424268E-04 -6.51702384338026E-04 -0.00000000000000E+00 -6.66185986429544E-04 -2.50393173375351E-04 -0.00000000000000E+00 5.97787260212938E-04 9.12462564236217E-04 1.05578791318870E-03 1.34018292502563E-03 -7.54378424210436E-04 -0.00000000000000E+00 -1.05219469998572E-03 9.12462564236217E-04 -1.05578791318870E-03 1.34018292502563E-03 Reduced forces (fred) -1.45507257796422E-03 -1.45507257796422E-03 6.66753281027431E-03 1.76950761434812E-03 -1.97424818690517E-04 2.83383737243814E-02 -1.37263752172157E-03 2.98424738453371E-03 -8.25636790278389E-03 -1.97424818690517E-04 1.76950761434812E-03 2.83383737243814E-02 2.98424738453371E-03 -1.37263752172157E-03 -8.25636790278389E-03 6.68767088358692E-03 6.68767088358692E-03 2.00019683389241E-02 2.56949671395204E-03 2.56949671395204E-03 -1.79483238851586E-02 -3.10816240224204E-03 -1.56189420855037E-02 -4.02384573989601E-02 7.74131680970121E-03 7.74131680970121E-03 3.15917258906855E-02 -1.56189420855037E-02 -3.10816240224204E-03 -4.02384573989601E-02 Scale of Primitive Cell (acell) [bohr] 1.18497091385299E+01 1.18497091385299E+01 3.00246008567751E+01 Real space primitive translations (rprimd) [bohr] 1.02618481139669E+01 -5.92485456926497E+00 0.00000000000000E+00 1.02618481139669E+01 5.92485456926497E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00246008567751E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65098892333039E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18494484420612E+01 1.18494484420612E+01 3.00246008567751E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.84577639511095E-07 0.00000000000000E+00 -1.22664746505100E-06 0.00000000000000E+00 -2.92908097902333E-05 0.00000000000000E+00 -1.22664746505100E-06 0.00000000000000E+00 -8.23580806974820E-07 Total energy (etotal) [Ha]= -7.66761287694179E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.59824E-05 Relative = 1.12137E-06 --- Iteration: ( 81/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.685777688603 -7.669E+01 6.182E-05 2.830E+00 1.227E-01 1.236E-01 ETOT 2 -76.677483328671 8.294E-03 4.756E-06 5.694E-01 1.103E-01 2.914E-02 ETOT 3 -76.676445282813 1.038E-03 3.547E-05 5.028E-02 1.647E-02 2.015E-02 ETOT 4 -76.676171595487 2.737E-04 1.676E-05 1.354E-02 1.185E-02 8.303E-03 ETOT 5 -76.676148229072 2.337E-05 4.531E-06 2.734E-03 3.076E-03 5.227E-03 ETOT 6 -76.676110557832 3.767E-05 2.423E-06 1.469E-03 2.376E-03 2.913E-03 ETOT 7 -76.676104058037 6.500E-06 1.541E-06 5.839E-04 1.191E-03 1.822E-03 ETOT 8 -76.676115430634 -1.137E-05 7.779E-07 2.061E-04 7.547E-04 1.225E-03 ETOT 9 -76.676135296830 -1.987E-05 5.236E-07 1.049E-04 8.037E-04 6.787E-04 ETOT 10 -76.676148178825 -1.288E-05 9.933E-07 5.645E-05 2.840E-04 5.934E-04 ETOT 11 -76.676166788554 -1.861E-05 2.168E-07 3.222E-05 2.865E-04 5.720E-04 At SCF step 11, forces are converged : for the second time, max diff in force= 2.865E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.86664764E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.35314736E-05 sigma(3 1)= 3.14929701E-07 sigma(3 3)= -5.67180356E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87457233 2 1.90363 0.88253016 3 1.20000 2.58948587 4 1.90363 0.88253016 5 1.20000 2.58948587 6 1.90363 0.89557550 7 1.20000 2.59226826 8 1.41465 4.66255129 9 1.50737 2.64186363 10 1.41465 4.66255129 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632944682527913 Compensation charge over fine fft grid = 1.632916952248973 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04162 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00223 0.04162 38.78600 0.00000 -0.00014 0.00002 0.00000 0.02262 -0.04161 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01229 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01257 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01239 0.00000 0.00000 -0.01229 0.00000 0.00000 19.61539 0.00000 0.00000 -0.00108 0.02262 0.00000 -0.01257 0.00017 0.00000 19.52660 0.03792 0.00223 -0.04161 0.00000 0.00017 -0.01239 0.00000 0.03792 19.56883 Atom # 10 0.64688 -1.86361 -0.00203 0.00193 0.00083 0.01440 -0.01371 -0.00588 -1.86361 5.43858 0.00549 -0.00522 -0.00226 -0.03927 0.03734 0.01612 -0.00203 0.00549 -0.36412 0.00080 0.00153 1.26462 -0.00431 -0.00823 0.00193 -0.00522 0.00080 -0.36294 0.00032 -0.00431 1.25838 -0.00181 0.00083 -0.00226 0.00153 0.00032 -0.36224 -0.00823 -0.00181 1.25463 0.01440 -0.03927 1.26462 -0.00431 -0.00823 -1.85050 0.02226 0.04236 -0.01371 0.03734 -0.00431 1.25838 -0.00181 0.02226 -1.81879 0.00982 -0.00588 0.01612 -0.00823 -0.00181 1.25463 0.04236 0.00982 -1.79961 Augmentation waves occupancies Rhoij: Atom # 1 1.18197 -0.00146 0.00000 0.03483 -0.04618 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17364 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03483 -0.00001 0.00000 0.63324 0.23218 0.00000 -0.00059 -0.00035 -0.04618 0.00025 0.00000 0.23218 0.88541 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03303 -0.00177 -0.00160 0.01050 0.00976 -0.00917 -0.00330 0.03303 0.00234 0.02862 -0.02579 -0.01122 0.00150 -0.00109 -0.00066 -0.00177 0.02862 1.87739 0.02306 0.01456 0.05178 -0.00588 -0.01339 -0.00160 -0.02579 0.02306 1.80466 0.06888 -0.00583 0.03544 0.00049 0.01050 -0.01122 0.01456 0.06888 1.81882 -0.01349 0.00048 0.03153 0.00976 0.00150 0.05178 -0.00583 -0.01349 0.00191 -0.00041 -0.00069 -0.00917 -0.00109 -0.00588 0.03544 0.00048 -0.00041 0.00105 0.00010 -0.00330 -0.00066 -0.01339 0.00049 0.03153 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75702203890944E+00 0.00000000000000E+00 3.56540548214472E-01 9.02850974659320E+00 -3.21667897810798E+00 2.81876766036003E-01 1.24115725709253E+01 -2.95578267135813E+00 -1.02971210113936E-01 9.02850974659320E+00 3.21667897810798E+00 2.81876766036003E-01 1.24115725709253E+01 2.95578267135813E+00 -1.02971210113936E-01 1.41072964397767E+01 0.00000000000000E+00 -2.55124844719823E-01 1.74895523001148E+01 0.00000000000000E+00 -7.24777673734741E-01 7.89541686219017E+00 2.13636791011007E+00 3.35604179843460E+00 6.89295514006273E+00 0.00000000000000E+00 2.56195330938460E+00 7.89541686219017E+00 -2.13636791011007E+00 3.35604179843460E+00 Reduced coordinates (xred) 1.83035298467925E-01 1.83035298467925E-01 1.18734894958421E-02 7.11275661582109E-01 1.68429572549521E-01 9.38704121427771E-03 8.54077941692600E-01 3.55260660236423E-01 -3.42914035383854E-03 1.68429572549521E-01 7.11275661582109E-01 9.38704121427771E-03 3.55260660236423E-01 8.54077941692600E-01 -3.42914035383854E-03 6.87281891798419E-01 6.87281891798419E-01 -8.49615051942695E-03 8.52059261875166E-01 8.52059261875166E-01 -2.41364976270068E-02 2.04383880536193E-01 5.64916893818144E-01 1.11762679563027E-01 3.35812270548625E-01 3.35812270548625E-01 8.53179977989979E-02 5.64916893818144E-01 2.04383880536193E-01 1.11762679563027E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.72038E-04 2.51024E-04 (free atoms) -5.72038454478635E-04 -0.00000000000000E+00 2.57613810606607E-04 4.35456999859859E-04 -2.75168737234076E-04 1.43549230713470E-04 2.18696615614845E-05 1.26423024102473E-04 -2.06382445869186E-04 4.35456999859859E-04 2.75168737234076E-04 1.43549230713470E-04 2.18696615614845E-05 -1.26423024102473E-04 -2.06382445869186E-04 -6.66223070968662E-05 -0.00000000000000E+00 2.42832401221338E-04 1.88469232333103E-04 -0.00000000000000E+00 -5.68825022130414E-04 -1.02708111005888E-04 -2.40650741726739E-04 2.31880258873277E-04 -2.59045571588511E-04 -0.00000000000000E+00 -2.69715277132654E-04 -1.02708111005888E-04 2.40650741726739E-04 2.31880258873277E-04 Reduced forces (fred) 5.87089238679428E-03 5.87089238679428E-03 -7.73570139540388E-03 -6.09967707773502E-03 -2.83860728142952E-03 -4.31053747361038E-03 5.24679291108400E-04 -9.73580684215293E-04 6.19731128054741E-03 -2.83860728142952E-03 -6.09967707773502E-03 -4.31053747361038E-03 -9.73580684215293E-04 5.24679291108400E-04 6.19731128054741E-03 6.83751926926218E-04 6.83751926926218E-04 -7.29184099468074E-03 -1.93428006908704E-03 -1.93428006908704E-03 1.70808409187129E-02 -3.71891261125313E-04 2.48010011402862E-03 -6.96296692288678E-03 2.65861265473467E-03 2.65861265473467E-03 8.09908770327123E-03 2.48010011402862E-03 -3.71891261125313E-04 -6.96296692288678E-03 Scale of Primitive Cell (acell) [bohr] 1.18511638679776E+01 1.18511638679776E+01 3.00282868266593E+01 Real space primitive translations (rprimd) [bohr] 1.02631079096686E+01 -5.92558193398880E+00 0.00000000000000E+00 1.02631079096686E+01 5.92558193398880E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00282868266593E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65233372928993E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18509031395045E+01 1.18509031395045E+01 3.00282868266593E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.86664763971331E-06 0.00000000000000E+00 3.14929701191709E-07 0.00000000000000E+00 -3.35314736176150E-05 0.00000000000000E+00 3.14929701191709E-07 0.00000000000000E+00 -5.67180356173742E-06 Total energy (etotal) [Ha]= -7.66761667885539E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.80191E-05 Relative =-4.95840E-07 --- Iteration: ( 82/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676742920490 -7.668E+01 9.738E-06 1.360E-01 3.025E-02 3.082E-02 ETOT 2 -76.676273035818 4.699E-04 2.391E-07 9.997E-03 2.304E-02 7.781E-03 ETOT 3 -76.676229943376 4.309E-05 8.864E-07 1.843E-03 4.151E-03 3.940E-03 ETOT 4 -76.676219041250 1.090E-05 9.187E-07 3.775E-04 1.937E-03 2.003E-03 ETOT 5 -76.676216601212 2.440E-06 1.380E-07 1.835E-04 4.002E-04 1.642E-03 ETOT 6 -76.676213091293 3.510E-06 1.981E-07 6.131E-05 4.424E-04 1.272E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 4.424E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.98473492E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.76026079E-05 sigma(3 1)= -1.13050888E-07 sigma(3 3)= -4.10547876E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87701922 2 1.90363 0.88481990 3 1.20000 2.59076570 4 1.90363 0.88481990 5 1.20000 2.59076570 6 1.90363 0.89586268 7 1.20000 2.58506170 8 1.41465 4.66635146 9 1.50737 2.64075033 10 1.41465 4.66635146 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633233698210257 Compensation charge over fine fft grid = 1.633157169419246 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04178 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00217 0.04178 38.78326 0.00000 -0.00015 0.00002 0.00000 0.02269 -0.04034 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01206 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01234 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01217 0.00000 0.00000 -0.01206 0.00000 0.00000 19.60662 0.00000 0.00000 -0.00108 0.02269 0.00000 -0.01234 0.00017 0.00000 19.51782 0.03814 0.00217 -0.04034 0.00000 0.00017 -0.01217 0.00000 0.03814 19.56005 Atom # 10 0.64693 -1.86377 -0.00202 0.00194 0.00082 0.01438 -0.01376 -0.00583 -1.86377 5.43912 0.00549 -0.00524 -0.00223 -0.03921 0.03749 0.01597 -0.00202 0.00549 -0.36422 0.00080 0.00153 1.26515 -0.00432 -0.00822 0.00194 -0.00524 0.00080 -0.36304 0.00032 -0.00432 1.25890 -0.00183 0.00082 -0.00223 0.00153 0.00032 -0.36234 -0.00822 -0.00183 1.25516 0.01438 -0.03921 1.26515 -0.00432 -0.00822 -1.85327 0.02231 0.04231 -0.01376 0.03749 -0.00432 1.25890 -0.00183 0.02231 -1.82153 0.00990 -0.00583 0.01597 -0.00822 -0.00183 1.25516 0.04231 0.00990 -1.80239 Augmentation waves occupancies Rhoij: Atom # 1 1.18297 -0.00147 0.00000 0.03548 -0.04467 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17571 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03548 -0.00001 0.00000 0.63448 0.23401 0.00000 -0.00059 -0.00036 -0.04467 0.00025 0.00000 0.23401 0.88713 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00465 0.03305 -0.00177 -0.00166 0.01046 0.00974 -0.00920 -0.00326 0.03305 0.00234 0.02857 -0.02587 -0.01110 0.00150 -0.00109 -0.00066 -0.00177 0.02857 1.87731 0.02321 0.01437 0.05179 -0.00589 -0.01338 -0.00166 -0.02587 0.02321 1.80538 0.06859 -0.00584 0.03545 0.00046 0.01046 -0.01110 0.01437 0.06859 1.81902 -0.01347 0.00045 0.03155 0.00974 0.00150 0.05179 -0.00584 -0.01347 0.00191 -0.00041 -0.00069 -0.00920 -0.00109 -0.00589 0.03545 0.00045 -0.00041 0.00105 0.00010 -0.00326 -0.00066 -0.01338 0.00046 0.03155 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75197074049028E+00 0.00000000000000E+00 3.59801745667063E-01 9.03168302214032E+00 -3.21787992924154E+00 2.86929533108666E-01 1.24131558961732E+01 -2.95314410897402E+00 -1.03920988039432E-01 9.03168302214032E+00 3.21787992924154E+00 2.86929533108666E-01 1.24131558961732E+01 2.95314410897402E+00 -1.03920988039432E-01 1.41143261277855E+01 0.00000000000000E+00 -2.48824031540534E-01 1.74958495224009E+01 0.00000000000000E+00 -7.31038689824880E-01 7.88805551339694E+00 2.13640341204507E+00 3.35299118870210E+00 6.88741532732811E+00 0.00000000000000E+00 2.55632674007965E+00 7.88805551339694E+00 -2.13640341204507E+00 3.35299118870210E+00 Reduced coordinates (xred) 1.82793689009399E-01 1.82793689009399E-01 1.19823873875201E-02 7.11549035428677E-01 1.68486962594513E-01 9.55554235084145E-03 8.53953368899067E-01 3.55569154303641E-01 -3.46085462724398E-03 1.68486962594513E-01 7.11549035428677E-01 9.55554235084145E-03 3.55569154303641E-01 8.53953368899067E-01 -3.46085462724398E-03 6.87641220902091E-01 6.87641220902091E-01 -8.28652437946225E-03 8.52386944823319E-01 8.52386944823319E-01 -2.43455983252855E-02 2.04027254441209E-01 5.64575096768140E-01 1.11663825464447E-01 3.35550605935074E-01 3.35550605935074E-01 8.51327089364781E-02 5.64575096768140E-01 2.04027254441209E-01 1.11663825464447E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27235E-03 5.73909E-04 (free atoms) -3.45084432010817E-04 6.77626357803440E-22 9.42638015015471E-04 3.28049897114571E-04 -8.41651632276651E-05 1.20259163842001E-03 3.81171357102179E-05 1.89212342275330E-05 -1.12001295018349E-03 3.28049897114571E-04 8.41651632276651E-05 1.20259163842001E-03 3.81171357102179E-05 -1.89212342275330E-05 -1.12001295018349E-03 -2.78378092092908E-04 6.77626357803440E-22 1.08734658134868E-03 7.27703118766031E-05 6.77626357803440E-22 -1.27234760278381E-03 2.60720841697312E-05 -3.95020104154819E-05 -3.52671064628278E-04 -2.33786021761920E-04 6.77626357803440E-22 -2.17452240796828E-04 2.60720841697312E-05 3.95020104154819E-05 -3.52671064628278E-04 Reduced forces (fred) 3.54155195105428E-03 3.54155195105428E-03 -2.83051108569521E-02 -3.86544431247473E-03 -2.86801362070058E-03 -3.61108814824993E-02 -2.79074112464041E-04 -5.03307263343092E-04 3.36312457286643E-02 -2.86801362070058E-03 -3.86544431247473E-03 -3.61108814824993E-02 -5.03307263343092E-04 -2.79074112464041E-04 3.36312457286643E-02 2.85695436747927E-03 2.85695436747927E-03 -3.26503546798896E-02 -7.46831256639633E-04 -7.46831256639633E-04 3.82054822441909E-02 -5.01640716023729E-04 -3.35073926366390E-05 1.05898482994863E-02 2.39931235574890E-03 2.39931235574890E-03 6.52955820134822E-03 -3.35073926366390E-05 -5.01640716023729E-04 1.05898482994863E-02 Scale of Primitive Cell (acell) [bohr] 1.18508733723491E+01 1.18508733723491E+01 3.00275507735465E+01 Real space primitive translations (rprimd) [bohr] 1.02628563404543E+01 -5.92543668617454E+00 0.00000000000000E+00 1.02628563404543E+01 5.92543668617454E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00275507735465E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65206515795279E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18506126502669E+01 1.18506126502669E+01 3.00275507735465E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.98473491675597E-06 0.00000000000000E+00 -1.13050888078425E-07 0.00000000000000E+00 -2.76026078961937E-05 0.00000000000000E+00 -1.13050888078425E-07 0.00000000000000E+00 -4.10547876102821E-08 Total energy (etotal) [Ha]= -7.66762130912926E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.63027E-05 Relative =-6.03874E-07 --- Iteration: ( 83/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677120549569 -7.668E+01 3.274E-06 2.372E-01 3.872E-02 3.752E-02 ETOT 2 -76.676317888798 8.027E-04 4.628E-07 4.962E-02 3.361E-02 8.677E-03 ETOT 3 -76.676218880631 9.901E-05 2.816E-06 4.207E-03 5.051E-03 5.814E-03 ETOT 4 -76.676188704314 3.018E-05 1.447E-06 1.327E-03 3.704E-03 2.110E-03 ETOT 5 -76.676185070061 3.634E-06 5.555E-07 2.968E-04 1.012E-03 1.098E-03 ETOT 6 -76.676179479690 5.590E-06 2.558E-07 1.692E-04 8.256E-04 6.684E-04 ETOT 7 -76.676178718933 7.608E-07 1.975E-07 8.304E-05 3.892E-04 6.557E-04 ETOT 8 -76.676180391711 -1.673E-06 8.191E-08 2.708E-05 3.014E-04 6.619E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 3.014E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.97979850E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.32889476E-05 sigma(3 1)= 1.03947307E-07 sigma(3 3)= -5.59633962E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87481287 2 1.90363 0.88220852 3 1.20000 2.59081641 4 1.90363 0.88220852 5 1.20000 2.59081641 6 1.90363 0.89574422 7 1.20000 2.58519619 8 1.41465 4.66409287 9 1.50737 2.64061835 10 1.41465 4.66409287 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633077069922304 Compensation charge over fine fft grid = 1.633056117427746 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04156 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00221 0.04156 38.78613 0.00000 -0.00015 0.00002 0.00000 0.02277 -0.04124 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01237 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01265 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01248 0.00000 0.00000 -0.01237 0.00000 0.00000 19.61795 0.00000 0.00000 -0.00109 0.02277 0.00000 -0.01265 0.00017 0.00000 19.52908 0.03792 0.00221 -0.04124 0.00000 0.00017 -0.01248 0.00000 0.03792 19.57146 Atom # 10 0.64688 -1.86361 -0.00203 0.00193 0.00083 0.01443 -0.01368 -0.00589 -1.86361 5.43858 0.00551 -0.00521 -0.00226 -0.03937 0.03726 0.01615 -0.00203 0.00551 -0.36413 0.00080 0.00153 1.26467 -0.00430 -0.00823 0.00193 -0.00521 0.00080 -0.36294 0.00032 -0.00430 1.25839 -0.00182 0.00083 -0.00226 0.00153 0.00032 -0.36224 -0.00823 -0.00182 1.25464 0.01443 -0.03937 1.26467 -0.00430 -0.00823 -1.85074 0.02222 0.04236 -0.01368 0.03726 -0.00430 1.25839 -0.00182 0.02222 -1.81888 0.00988 -0.00589 0.01615 -0.00823 -0.00182 1.25464 0.04236 0.00988 -1.79966 Augmentation waves occupancies Rhoij: Atom # 1 1.18234 -0.00146 0.00000 0.03506 -0.04552 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17420 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03506 -0.00001 0.00000 0.63311 0.23239 0.00000 -0.00059 -0.00035 -0.04552 0.00025 0.00000 0.23239 0.88645 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00463 0.03305 -0.00161 -0.00167 0.01040 0.00979 -0.00916 -0.00332 0.03305 0.00234 0.02869 -0.02573 -0.01124 0.00150 -0.00108 -0.00066 -0.00161 0.02869 1.87782 0.02269 0.01427 0.05184 -0.00587 -0.01340 -0.00167 -0.02573 0.02269 1.80446 0.06922 -0.00582 0.03543 0.00047 0.01040 -0.01124 0.01427 0.06922 1.81920 -0.01349 0.00046 0.03153 0.00979 0.00150 0.05184 -0.00582 -0.01349 0.00191 -0.00041 -0.00069 -0.00916 -0.00108 -0.00587 0.03543 0.00046 -0.00041 0.00105 0.00010 -0.00332 -0.00066 -0.01340 0.00047 0.03153 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75668170703362E+00 0.00000000000000E+00 3.59947671726842E-01 9.02833525993866E+00 -3.21612192525025E+00 2.77576343492095E-01 1.24126219055668E+01 -2.95536096940815E+00 -9.68536541425182E-02 9.02833525993866E+00 3.21612192525025E+00 2.77576343492095E-01 1.24126219055668E+01 2.95536096940815E+00 -9.68536541425182E-02 1.41093430673086E+01 0.00000000000000E+00 -2.54089213670135E-01 1.74908348238468E+01 0.00000000000000E+00 -7.27517027812978E-01 7.89479554558902E+00 2.13655190145595E+00 3.35355484437026E+00 6.89317866159395E+00 0.00000000000000E+00 2.56192156482592E+00 7.89479554558902E+00 -2.13655190145595E+00 3.35355484437026E+00 Reduced coordinates (xred) 1.83011973069893E-01 1.83011973069893E-01 1.19865115231661E-02 7.11193945247983E-01 1.68461867148512E-01 9.24348815444276E-03 8.54062003096133E-01 3.55334268967663E-01 -3.22529504322243E-03 1.68461867148512E-01 7.11193945247983E-01 9.24348815444276E-03 3.55334268967663E-01 8.54062003096133E-01 -3.22529504322243E-03 6.87356266737625E-01 6.87356266737625E-01 -8.46135015392065E-03 8.52090339662928E-01 8.52090339662928E-01 -2.42268305149577E-02 2.04330555188359E-01 5.64881330437444E-01 1.11675743290038E-01 3.35810783548584E-01 3.35810783548584E-01 8.53137963385350E-02 5.64881330437444E-01 2.04330555188359E-01 1.11675743290038E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.61879E-04 2.94539E-04 (free atoms) -6.61879031860359E-04 -0.00000000000000E+00 1.06011150728419E-04 5.02773698037587E-04 -1.10406470767211E-04 2.80200361963212E-04 2.06607226595076E-05 1.63025389420521E-04 -3.04953849036869E-04 5.02773698037587E-04 1.10406470767211E-04 2.80200361963212E-04 2.06607226595076E-05 -1.63025389420521E-04 -3.04953849036869E-04 -3.15253688290301E-04 -0.00000000000000E+00 2.37576943007361E-04 1.67259816026442E-04 -0.00000000000000E+00 -5.81863742858811E-04 1.02891205534681E-04 -9.15897848337240E-05 3.67444410226640E-04 -4.42778348339334E-04 -0.00000000000000E+00 -4.47106197182934E-04 1.02891205534681E-04 9.15897848337240E-05 3.67444410226640E-04 Reduced forces (fred) 6.79318628598508E-03 6.79318628598508E-03 -3.18345056508140E-03 -5.81445759406579E-03 -4.50596419316956E-03 -8.41424694005017E-03 7.54004864587962E-04 -1.17810694691143E-03 9.15757914492590E-03 -4.50596419316956E-03 -5.81445759406579E-03 -8.41424694005017E-03 -1.17810694691143E-03 7.54004864587962E-04 9.15757914492590E-03 3.23560186803397E-03 3.23560186803397E-03 -7.13429151811236E-03 -1.71666880764238E-03 -1.71666880764238E-03 1.74730153222239E-02 -1.59876524125257E-03 -5.13279687628431E-04 -1.10341327995642E-02 4.54444945206314E-03 4.54444945206314E-03 1.34263279503468E-02 -5.13279687628431E-04 -1.59876524125257E-03 -1.10341327995642E-02 Scale of Primitive Cell (acell) [bohr] 1.18516006516969E+01 1.18516006516969E+01 3.00293935421643E+01 Real space primitive translations (rprimd) [bohr] 1.02634861643695E+01 -5.92580032584845E+00 0.00000000000000E+00 1.02634861643695E+01 5.92580032584845E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00293935421643E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65273757284256E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18513399136144E+01 1.18513399136144E+01 3.00293935421643E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.97979849749225E-06 0.00000000000000E+00 1.03947307089130E-07 0.00000000000000E+00 -3.32889475538647E-05 0.00000000000000E+00 1.03947307089130E-07 0.00000000000000E+00 -5.59633962166167E-06 Total energy (etotal) [Ha]= -7.66761803917109E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.26996E-05 Relative = 4.26463E-07 --- Iteration: ( 84/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676268317206 -7.668E+01 2.987E-07 2.700E-02 1.368E-02 1.337E-02 ETOT 2 -76.676184571083 8.375E-05 1.511E-07 2.708E-03 1.115E-02 2.218E-03 ETOT 3 -76.676178438509 6.133E-06 2.794E-07 6.290E-04 1.898E-03 7.809E-04 ETOT 4 -76.676176751691 1.687E-06 1.736E-07 1.043E-04 9.537E-04 7.699E-04 ETOT 5 -76.676176679105 7.259E-08 4.087E-08 2.269E-05 2.467E-04 9.085E-04 ETOT 6 -76.676176506246 1.729E-07 5.791E-08 1.268E-05 1.864E-04 1.061E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.864E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.85316835E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.08226783E-05 sigma(3 1)= 5.57906515E-08 sigma(3 3)= -3.47613631E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87503132 2 1.90363 0.88226650 3 1.20000 2.59357838 4 1.90363 0.88226650 5 1.20000 2.59357838 6 1.90363 0.89580729 7 1.20000 2.58827953 8 1.41465 4.66292438 9 1.50737 2.64502467 10 1.41465 4.66292438 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632979017459274 Compensation charge over fine fft grid = 1.632906216388404 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04160 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00221 0.04160 38.78550 0.00000 -0.00014 0.00002 0.00000 0.02278 -0.04114 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01232 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01260 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01242 0.00000 0.00000 -0.01232 0.00000 0.00000 19.61577 0.00000 0.00000 -0.00109 0.02278 0.00000 -0.01260 0.00017 0.00000 19.52681 0.03787 0.00221 -0.04114 0.00000 0.00017 -0.01242 0.00000 0.03787 19.56932 Atom # 10 0.64689 -1.86363 -0.00203 0.00192 0.00083 0.01445 -0.01366 -0.00592 -1.86363 5.43865 0.00552 -0.00521 -0.00227 -0.03942 0.03721 0.01622 -0.00203 0.00552 -0.36413 0.00080 0.00153 1.26471 -0.00430 -0.00823 0.00192 -0.00521 0.00080 -0.36295 0.00032 -0.00430 1.25843 -0.00183 0.00083 -0.00227 0.00153 0.00032 -0.36225 -0.00823 -0.00183 1.25468 0.01445 -0.03942 1.26471 -0.00430 -0.00823 -1.85096 0.02218 0.04239 -0.01366 0.03721 -0.00430 1.25843 -0.00183 0.02218 -1.81908 0.00993 -0.00592 0.01622 -0.00823 -0.00183 1.25468 0.04239 0.00993 -1.79982 Augmentation waves occupancies Rhoij: Atom # 1 1.18252 -0.00146 0.00000 0.03499 -0.04535 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17471 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03499 -0.00001 0.00000 0.63283 0.23220 0.00000 -0.00059 -0.00035 -0.04535 0.00025 0.00000 0.23220 0.88704 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00465 0.03303 -0.00154 -0.00164 0.01041 0.00982 -0.00914 -0.00333 0.03303 0.00234 0.02873 -0.02571 -0.01128 0.00150 -0.00108 -0.00067 -0.00154 0.02873 1.87788 0.02251 0.01420 0.05185 -0.00586 -0.01341 -0.00164 -0.02571 0.02251 1.80374 0.06956 -0.00581 0.03541 0.00047 0.01041 -0.01128 0.01420 0.06956 1.81914 -0.01350 0.00046 0.03151 0.00982 0.00150 0.05185 -0.00581 -0.01350 0.00191 -0.00041 -0.00069 -0.00914 -0.00108 -0.00586 0.03541 0.00046 -0.00041 0.00105 0.00010 -0.00333 -0.00067 -0.01341 0.00047 0.03151 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75697596795046E+00 0.00000000000000E+00 3.61126929825287E-01 9.02808800139066E+00 -3.21561540096900E+00 2.73793210482020E-01 1.24130068360039E+01 -2.95565754161532E+00 -9.21436950293448E-02 9.02808800139066E+00 3.21561540096900E+00 2.73793210482020E-01 1.24130068360039E+01 2.95565754161532E+00 -9.21436950293448E-02 1.41093341319579E+01 0.00000000000000E+00 -2.55191461149801E-01 1.74908571966701E+01 0.00000000000000E+00 -7.28169704342318E-01 7.89558940708035E+00 2.13662993092052E+00 3.35259316863551E+00 6.89363624214940E+00 0.00000000000000E+00 2.56280155074980E+00 7.89558940708035E+00 -2.13662993092052E+00 3.35259316863551E+00 Reduced coordinates (xred) 1.83021541886296E-01 1.83021541886296E-01 1.20254684654267E-02 7.11120640773340E-01 1.68488172482434E-01 9.11726970982858E-03 8.54083536041639E-01 3.55318743850990E-01 -3.06837016945640E-03 1.68488172482434E-01 7.11120640773340E-01 9.11726970982858E-03 3.55318743850990E-01 8.54083536041639E-01 -3.06837016945640E-03 6.87337930784957E-01 6.87337930784957E-01 -8.49783445999938E-03 8.52069238759046E-01 8.52069238759046E-01 -2.42479336040768E-02 2.04357323208364E-01 5.64911876122327E-01 1.11640811296838E-01 3.35824329195727E-01 3.35824329195727E-01 8.53408779195687E-02 5.64911876122327E-01 2.04357323208364E-01 1.11640811296838E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.06106E-03 4.75319E-04 (free atoms) -5.85357730870008E-04 -0.00000000000000E+00 4.21794468254418E-04 4.29226507904626E-04 8.64011218135880E-05 1.06105735865517E-03 8.51476915619234E-05 2.86884278191527E-04 -8.28110398766560E-04 4.29226507904626E-04 -8.64011218135880E-05 1.06105735865517E-03 8.51476915619234E-05 -2.86884278191527E-04 -8.28110398766560E-04 -4.27197198442819E-04 -0.00000000000000E+00 7.25336634720925E-04 8.73178485706449E-05 -0.00000000000000E+00 -1.03428054387768E-03 7.83068883265743E-05 -1.94433278929410E-04 -1.37543123551438E-04 -2.60125094844067E-04 -0.00000000000000E+00 -3.03658231771996E-04 7.83068883265743E-05 1.94433278929410E-04 -1.37543123551438E-04 Reduced forces (fred) 6.00796743614720E-03 6.00796743614720E-03 -1.26665619535681E-02 -3.89346592612801E-03 -4.91748418600045E-03 -3.18637388141095E-02 8.26128309589682E-04 -2.57399813752144E-03 2.48683007005291E-02 -4.91748418600045E-03 -3.89346592612801E-03 -3.18637388141095E-02 -2.57399813752144E-03 8.26128309589682E-04 2.48683007005291E-02 4.38464672405213E-03 4.38464672405213E-03 -2.17819865180012E-02 -8.96208870475083E-04 -8.96208870475083E-04 3.10596263640297E-02 -1.95592539027907E-03 3.48480198113145E-04 4.13044415438066E-03 2.66985984250188E-03 2.66985984250188E-03 9.11891002593925E-03 3.48480198113145E-04 -1.95592539027907E-03 4.13044415438066E-03 Scale of Primitive Cell (acell) [bohr] 1.18519093083280E+01 1.18519093083280E+01 3.00301756113309E+01 Real space primitive translations (rprimd) [bohr] 1.02637534610121E+01 -5.92595465416401E+00 0.00000000000000E+00 1.02637534610121E+01 5.92595465416401E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00301756113309E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65302296999762E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18516485634550E+01 1.18516485634550E+01 3.00301756113309E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.85316835094485E-06 0.00000000000000E+00 5.57906514634325E-08 0.00000000000000E+00 -3.08226783039561E-05 0.00000000000000E+00 5.57906514634325E-08 0.00000000000000E+00 -3.47613631207077E-06 Total energy (etotal) [Ha]= -7.66761765062464E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.88546E-06 Relative = 5.06737E-08 --- Iteration: ( 85/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676394558396 -7.668E+01 6.837E-07 4.476E-02 1.993E-02 2.076E-02 ETOT 2 -76.676217481098 1.771E-04 9.144E-08 4.360E-03 1.491E-02 5.851E-03 ETOT 3 -76.676201384709 1.610E-05 3.297E-07 7.138E-04 2.820E-03 3.466E-03 ETOT 4 -76.676196518207 4.867E-06 2.499E-07 1.528E-04 1.342E-03 2.124E-03 ETOT 5 -76.676195405544 1.113E-06 7.012E-08 7.709E-05 4.695E-04 1.655E-03 ETOT 6 -76.676194268218 1.137E-06 6.070E-08 2.014E-05 3.150E-04 1.411E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.150E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.78381111E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.64008301E-05 sigma(3 1)= 5.02236907E-08 sigma(3 3)= 7.93928282E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87514660 2 1.90363 0.88238642 3 1.20000 2.59082859 4 1.90363 0.88238642 5 1.20000 2.59082859 6 1.90363 0.89669461 7 1.20000 2.58644727 8 1.41465 4.66337048 9 1.50737 2.63712863 10 1.41465 4.66337048 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632985271169015 Compensation charge over fine fft grid = 1.632991112030820 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04176 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00220 0.04176 38.78398 0.00000 -0.00015 0.00002 0.00000 0.02264 -0.04087 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01208 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01236 0.00017 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01219 0.00000 0.00000 -0.01208 0.00000 0.00000 19.60777 0.00000 0.00000 -0.00108 0.02264 0.00000 -0.01236 0.00017 0.00000 19.51892 0.03796 0.00220 -0.04087 0.00000 0.00017 -0.01219 0.00000 0.03796 19.56132 Atom # 10 0.64694 -1.86378 -0.00203 0.00193 0.00083 0.01443 -0.01370 -0.00589 -1.86378 5.43916 0.00551 -0.00522 -0.00226 -0.03935 0.03732 0.01614 -0.00203 0.00551 -0.36422 0.00080 0.00153 1.26516 -0.00431 -0.00822 0.00193 -0.00522 0.00080 -0.36304 0.00032 -0.00431 1.25889 -0.00183 0.00083 -0.00226 0.00153 0.00032 -0.36233 -0.00822 -0.00183 1.25514 0.01443 -0.03935 1.26516 -0.00431 -0.00822 -1.85333 0.02222 0.04235 -0.01370 0.03732 -0.00431 1.25889 -0.00183 0.02222 -1.82150 0.00992 -0.00589 0.01614 -0.00822 -0.00183 1.25514 0.04235 0.00992 -1.80228 Augmentation waves occupancies Rhoij: Atom # 1 1.18265 -0.00146 0.00000 0.03504 -0.04515 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17461 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03504 -0.00001 0.00000 0.63338 0.23277 0.00000 -0.00059 -0.00035 -0.04515 0.00025 0.00000 0.23277 0.88692 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03303 -0.00163 -0.00163 0.01044 0.00979 -0.00917 -0.00331 0.03303 0.00234 0.02868 -0.02577 -0.01123 0.00150 -0.00108 -0.00066 -0.00163 0.02868 1.87765 0.02278 0.01426 0.05182 -0.00587 -0.01340 -0.00163 -0.02577 0.02278 1.80426 0.06924 -0.00582 0.03541 0.00047 0.01044 -0.01123 0.01426 0.06924 1.81904 -0.01349 0.00046 0.03152 0.00979 0.00150 0.05182 -0.00582 -0.01349 0.00191 -0.00041 -0.00069 -0.00917 -0.00108 -0.00587 0.03541 0.00046 -0.00041 0.00105 0.00010 -0.00331 -0.00066 -0.01340 0.00047 0.03152 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75581941684767E+00 0.00000000000000E+00 3.60317323033906E-01 9.02893389903302E+00 -3.21639170071106E+00 2.78503198158484E-01 1.24128526200822E+01 -2.95498899587627E+00 -9.71488960091407E-02 9.02893389903302E+00 3.21639170071106E+00 2.78503198158484E-01 1.24128526200822E+01 2.95498899587627E+00 -9.71488960091407E-02 1.41104002664950E+01 0.00000000000000E+00 -2.53164402897015E-01 1.74918646510754E+01 0.00000000000000E+00 -7.28436809109950E-01 7.89357463517270E+00 2.13659175258502E+00 3.35317286751912E+00 6.89212636943490E+00 0.00000000000000E+00 2.56099310038702E+00 7.89357463517270E+00 -2.13659175258502E+00 3.35317286751912E+00 Reduced coordinates (xred) 1.82971072550240E-01 1.82971072550240E-01 1.19988937771025E-02 7.11250175298311E-01 1.68469287293889E-01 9.27440918784944E-03 8.54047024524280E-01 3.55379044853012E-01 -3.23514638142104E-03 1.68469287293889E-01 7.11250175298311E-01 9.27440918784944E-03 3.55379044853012E-01 8.54047024524280E-01 -3.23514638142104E-03 6.87411929149866E-01 6.87411929149866E-01 -8.43060431546062E-03 8.52145665405058E-01 8.52145665405058E-01 -2.42576066625009E-02 2.04268950347274E-01 5.64828632339565E-01 1.11663698860901E-01 3.35761551343628E-01 3.35761551343628E-01 8.52833938615396E-02 5.64828632339565E-01 2.04268950347274E-01 1.11663698860901E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41139E-03 6.45972E-04 (free atoms) -5.55397389654716E-04 -0.00000000000000E+00 8.72781314996444E-04 4.87916078533741E-04 -9.76863454965100E-06 1.41138942025705E-03 3.69869368204911E-05 1.47982709131893E-04 -1.23181746107215E-03 4.87916078533741E-04 9.76863454965100E-06 1.41138942025705E-03 3.69869368204911E-05 -1.47982709131893E-04 -1.23181746107215E-03 -3.70122622379737E-04 -0.00000000000000E+00 1.16893601263544E-03 1.23651376145830E-04 -0.00000000000000E+00 -1.35608665354169E-03 4.57157128134268E-06 -2.13808821096924E-04 -4.15906339748388E-04 -2.57080537382525E-04 -0.00000000000000E+00 -2.12961912963213E-04 4.57157128134268E-06 2.13808821096924E-04 -4.15906339748388E-04 Reduced forces (fred) 5.70027893223102E-03 5.70027893223102E-03 -2.62089349947951E-02 -5.06557624755173E-03 -4.94980299249739E-03 -4.23829118844155E-02 4.97298062538507E-04 -1.25652329712839E-03 3.69905074821922E-02 -4.94980299249739E-03 -5.06557624755173E-03 -4.23829118844155E-02 -1.25652329712839E-03 4.97298062538507E-04 3.69905074821922E-02 3.79872542794080E-03 3.79872542794080E-03 -3.51022271465126E-02 -1.26908650907351E-03 -1.26908650907351E-03 4.07222133875863E-02 -1.31390068994719E-03 1.22006074057893E-03 1.24893395803656E-02 2.63852657290895E-03 2.63852657290895E-03 6.39507839743659E-03 1.22006074057893E-03 -1.31390068994719E-03 1.24893395803656E-02 Scale of Primitive Cell (acell) [bohr] 1.18515289384502E+01 1.18515289384502E+01 3.00292118363028E+01 Real space primitive translations (rprimd) [bohr] 1.02634240606979E+01 -5.92576446922512E+00 0.00000000000000E+00 1.02634240606979E+01 5.92576446922512E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00292118363028E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65267126582803E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18512682019455E+01 1.18512682019455E+01 3.00292118363028E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.78381111133907E-06 0.00000000000000E+00 5.02236907066060E-08 0.00000000000000E+00 -2.64008300948543E-05 0.00000000000000E+00 5.02236907066060E-08 0.00000000000000E+00 7.93928282391778E-07 Total energy (etotal) [Ha]= -7.66761942682175E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.77620E-05 Relative =-2.31649E-07 --- Iteration: ( 86/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677660256724 -7.668E+01 4.615E-06 3.800E-01 5.618E-02 5.495E-02 ETOT 2 -76.676301362617 1.359E-03 8.075E-07 6.232E-02 4.277E-02 1.217E-02 ETOT 3 -76.676161455779 1.399E-04 4.305E-06 7.611E-03 6.285E-03 6.337E-03 ETOT 4 -76.676118122355 4.333E-05 2.386E-06 2.143E-03 4.522E-03 1.814E-03 ETOT 5 -76.676113384422 4.738E-06 7.078E-07 4.783E-04 1.191E-03 1.031E-03 ETOT 6 -76.676105410026 7.974E-06 4.283E-07 2.747E-04 1.031E-03 7.366E-04 ETOT 7 -76.676104774410 6.356E-07 2.928E-07 1.596E-04 4.514E-04 7.585E-04 ETOT 8 -76.676107264295 -2.490E-06 1.545E-07 4.613E-05 4.249E-04 1.046E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 4.249E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.25615495E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.47133635E-05 sigma(3 1)= 7.60875462E-08 sigma(3 3)= -7.21542806E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87501561 2 1.90363 0.88209047 3 1.20000 2.59259309 4 1.90363 0.88209047 5 1.20000 2.59259309 6 1.90363 0.89671691 7 1.20000 2.59103679 8 1.41465 4.66445652 9 1.50737 2.64439771 10 1.41465 4.66445652 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632988984752123 Compensation charge over fine fft grid = 1.632967097808373 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04145 0.00000 -0.00004 0.00014 0.00000 -0.00110 0.00222 0.04145 38.78707 0.00000 -0.00014 0.00001 0.00000 0.02288 -0.04132 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01255 0.00000 0.00000 -0.00004 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01283 0.00017 0.00014 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01265 0.00000 0.00000 -0.01255 0.00000 0.00000 19.62369 0.00000 0.00000 -0.00110 0.02288 0.00000 -0.01283 0.00017 0.00000 19.53455 0.03771 0.00222 -0.04132 0.00000 0.00017 -0.01265 0.00000 0.03771 19.57728 Atom # 10 0.64686 -1.86353 -0.00204 0.00191 0.00084 0.01451 -0.01360 -0.00597 -1.86353 5.43834 0.00554 -0.00518 -0.00229 -0.03958 0.03705 0.01637 -0.00204 0.00554 -0.36408 0.00079 0.00153 1.26444 -0.00428 -0.00824 0.00191 -0.00518 0.00079 -0.36290 0.00032 -0.00428 1.25813 -0.00184 0.00084 -0.00229 0.00153 0.00032 -0.36219 -0.00824 -0.00184 1.25437 0.01451 -0.03958 1.26444 -0.00428 -0.00824 -1.84951 0.02211 0.04245 -0.01360 0.03705 -0.00428 1.25813 -0.00184 0.02211 -1.81753 0.00997 -0.00597 0.01637 -0.00824 -0.00184 1.25437 0.04245 0.00997 -1.79819 Augmentation waves occupancies Rhoij: Atom # 1 1.18249 -0.00146 0.00000 0.03484 -0.04541 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00002 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17473 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03484 -0.00002 0.00000 0.63182 0.23127 0.00000 -0.00059 -0.00035 -0.04541 0.00025 0.00000 0.23127 0.88735 0.00000 -0.00035 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00035 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00470 0.03303 -0.00127 -0.00171 0.01031 0.00987 -0.00911 -0.00338 0.03303 0.00235 0.02884 -0.02560 -0.01139 0.00151 -0.00108 -0.00067 -0.00127 0.02884 1.87867 0.02196 0.01391 0.05190 -0.00585 -0.01343 -0.00171 -0.02560 0.02196 1.80298 0.07019 -0.00580 0.03539 0.00047 0.01031 -0.01139 0.01391 0.07019 1.81950 -0.01352 0.00046 0.03150 0.00987 0.00151 0.05190 -0.00580 -0.01352 0.00191 -0.00041 -0.00069 -0.00911 -0.00108 -0.00585 0.03539 0.00046 -0.00041 0.00104 0.00010 -0.00338 -0.00067 -0.01343 0.00047 0.03150 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75877644350045E+00 0.00000000000000E+00 3.63066757366071E-01 9.02654556752631E+00 -3.21385291942826E+00 2.65547536227648E-01 1.24134470851834E+01 -2.95630259558062E+00 -8.23928805206202E-02 9.02654556752631E+00 3.21385291942826E+00 2.65547536227648E-01 1.24134470851834E+01 2.95630259558062E+00 -8.23928805206202E-02 1.41081578853347E+01 0.00000000000000E+00 -2.58850884766582E-01 1.74894010079364E+01 0.00000000000000E+00 -7.28350443008389E-01 7.89886520967504E+00 2.13636716030736E+00 3.35093110610160E+00 6.89656624636925E+00 0.00000000000000E+00 2.56559107159712E+00 7.89886520967504E+00 -2.13636716030736E+00 3.35093110610160E+00 Reduced coordinates (xred) 1.83097559185462E-01 1.83097559185462E-01 1.20892923557165E-02 7.10851395440927E-01 1.68550977183960E-01 8.84212540714492E-03 8.54104863639521E-01 3.55263076454458E-01 -2.74349441372591E-03 1.68550977183960E-01 7.10851395440927E-01 8.84212540714492E-03 3.55263076454458E-01 8.54104863639521E-01 -2.74349441372591E-03 6.87236741060946E-01 6.87236741060946E-01 -8.61914223483665E-03 8.51943892993732E-01 8.51943892993732E-01 -2.42524033508965E-02 2.04526013930335E-01 5.65013202868413E-01 1.11578339199700E-01 3.35945610347363E-01 3.35945610347363E-01 8.54283128391200E-02 5.65013202868413E-01 2.04526013930335E-01 1.11578339199700E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.04615E-03 5.21378E-04 (free atoms) -7.17595050632430E-04 -0.00000000000000E+00 2.40064614343792E-04 4.46105475918419E-04 3.50192100365083E-06 1.02837932175705E-03 1.65283639708203E-04 4.15577893574992E-04 -1.04615204915943E-03 4.46105475918419E-04 -3.50192100365083E-06 1.02837932175705E-03 1.65283639708203E-04 -4.15577893574992E-04 -1.04615204915943E-03 -5.02473228129111E-04 -0.00000000000000E+00 8.19729269168683E-04 1.60237140959189E-04 -0.00000000000000E+00 -9.92203630341587E-04 1.23540064355234E-04 -5.46408995275265E-05 2.27659245702994E-04 -4.10027222161362E-04 -0.00000000000000E+00 -4.87363289772116E-04 1.23540064355234E-04 5.46408995275265E-05 2.27659245702994E-04 Reduced forces (fred) 7.36568904656338E-03 7.36568904656338E-03 -7.20964292396511E-03 -4.55825548083035E-03 -4.59976258155273E-03 -3.08843838585889E-02 7.66314159185667E-04 -4.15939189432863E-03 3.14181360682029E-02 -4.59976258155273E-03 -4.55825548083035E-03 -3.08843838585889E-02 -4.15939189432863E-03 7.66314159185667E-04 3.14181360682029E-02 5.15759069040418E-03 5.15759069040418E-03 -2.46181859879005E-02 -1.64473954074174E-03 -1.64473954074174E-03 2.97979521145937E-02 -1.59188591144698E-03 -9.44245568364977E-04 -6.83708373407873E-03 4.20868708111218E-03 4.20868708111218E-03 1.46365398462015E-02 -9.44245568364977E-04 -1.59188591144698E-03 -6.83708373407873E-03 Scale of Primitive Cell (acell) [bohr] 1.18526662020954E+01 1.18526662020954E+01 3.00320934164846E+01 Real space primitive translations (rprimd) [bohr] 1.02644089310146E+01 -5.92633310104768E+00 0.00000000000000E+00 1.02644089310146E+01 5.92633310104768E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00320934164846E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65372288935072E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18524054405705E+01 1.18524054405705E+01 3.00320934164846E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.25615495360808E-06 0.00000000000000E+00 7.60875462322576E-08 0.00000000000000E+00 -3.47133634598715E-05 0.00000000000000E+00 7.60875462322576E-08 0.00000000000000E+00 -7.21542805535679E-06 Total energy (etotal) [Ha]= -7.66761072642946E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.70039E-05 Relative = 1.13469E-06 --- Iteration: ( 87/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.683830792908 -7.668E+01 1.848E-05 2.056E+00 1.237E-01 1.226E-01 ETOT 2 -76.676619289336 7.212E-03 6.706E-06 3.040E-01 9.552E-02 2.712E-02 ETOT 3 -76.675920740247 6.985E-04 2.103E-05 4.283E-02 1.435E-02 1.428E-02 ETOT 4 -76.675708508124 2.122E-04 2.170E-05 1.010E-02 1.040E-02 3.883E-03 ETOT 5 -76.675689182241 1.933E-05 5.811E-06 2.380E-03 2.691E-03 2.368E-03 ETOT 6 -76.675655520473 3.366E-05 4.504E-06 1.366E-03 2.231E-03 1.279E-03 ETOT 7 -76.675652715617 2.805E-06 3.206E-06 7.610E-04 9.800E-04 1.791E-03 ETOT 8 -76.675662126103 -9.410E-06 2.208E-06 2.268E-04 9.410E-04 2.390E-03 ETOT 9 -76.675676086115 -1.396E-05 2.130E-06 1.149E-04 5.840E-04 2.974E-03 ETOT 10 -76.675692280777 -1.619E-05 1.966E-06 5.409E-05 4.722E-04 3.447E-03 ETOT 11 -76.675707908663 -1.563E-05 1.532E-06 2.844E-05 2.873E-04 3.734E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.873E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.10945619E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.37422232E-05 sigma(3 1)= 3.67225966E-07 sigma(3 3)= -6.78089936E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87421269 2 1.90363 0.87971220 3 1.20000 2.59249946 4 1.90363 0.87971220 5 1.20000 2.59249946 6 1.90363 0.89828982 7 1.20000 2.59708890 8 1.41465 4.66423787 9 1.50737 2.64511443 10 1.41465 4.66423787 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632113866974649 Compensation charge over fine fft grid = 1.632077234428535 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04138 0.00000 -0.00004 0.00015 0.00000 -0.00111 0.00227 0.04138 38.78842 0.00000 -0.00012 0.00001 0.00000 0.02287 -0.04228 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01264 0.00000 0.00000 -0.00004 -0.00012 0.00000 0.07302 -0.00003 0.00000 -0.01291 0.00016 0.00015 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00016 -0.01273 0.00000 0.00000 -0.01264 0.00000 0.00000 19.62761 0.00000 0.00000 -0.00111 0.02287 0.00000 -0.01291 0.00016 0.00000 19.53779 0.03706 0.00227 -0.04228 0.00000 0.00016 -0.01273 0.00000 0.03706 19.58128 Atom # 10 0.64683 -1.86344 -0.00207 0.00189 0.00087 0.01468 -0.01344 -0.00616 -1.86344 5.43801 0.00560 -0.00512 -0.00236 -0.04004 0.03660 0.01688 -0.00207 0.00560 -0.36399 0.00079 0.00154 1.26396 -0.00426 -0.00827 0.00189 -0.00512 0.00079 -0.36280 0.00033 -0.00426 1.25762 -0.00187 0.00087 -0.00236 0.00154 0.00033 -0.36209 -0.00827 -0.00187 1.25381 0.01468 -0.04004 1.26396 -0.00426 -0.00827 -1.84700 0.02196 0.04257 -0.01344 0.03660 -0.00426 1.25762 -0.00187 0.02196 -1.81491 0.01015 -0.00616 0.01688 -0.00827 -0.00187 1.25381 0.04257 0.01015 -1.79530 Augmentation waves occupancies Rhoij: Atom # 1 1.18242 -0.00146 0.00000 0.03368 -0.04637 0.00000 -0.00007 0.00023 -0.00146 0.00000 0.00000 -0.00002 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17444 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03368 -0.00002 0.00000 0.62773 0.22721 0.00000 -0.00058 -0.00034 -0.04637 0.00026 0.00000 0.22721 0.88753 0.00000 -0.00035 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00058 -0.00035 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00034 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00481 0.03291 -0.00062 -0.00149 0.01021 0.01004 -0.00901 -0.00352 0.03291 0.00235 0.02920 -0.02535 -0.01175 0.00152 -0.00107 -0.00068 -0.00062 0.02920 1.88002 0.02049 0.01337 0.05199 -0.00582 -0.01349 -0.00149 -0.02535 0.02049 1.79863 0.07260 -0.00577 0.03528 0.00047 0.01021 -0.01175 0.01337 0.07260 1.81886 -0.01358 0.00046 0.03137 0.01004 0.00152 0.05199 -0.00577 -0.01358 0.00192 -0.00040 -0.00069 -0.00901 -0.00107 -0.00582 0.03528 0.00046 -0.00040 0.00104 0.00010 -0.00352 -0.00068 -0.01349 0.00047 0.03137 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.76676367787291E+00 0.00000000000000E+00 3.64141290771057E-01 9.02107018050062E+00 -3.20846056944621E+00 2.37693094679404E-01 1.24140201648649E+01 -2.95971376885494E+00 -5.18355644047856E-02 9.02107018050062E+00 3.20846056944621E+00 2.37693094679404E-01 1.24140201648649E+01 2.95971376885494E+00 -5.18355644047856E-02 1.41005826542940E+01 0.00000000000000E+00 -2.77268615517885E-01 1.74818113600570E+01 0.00000000000000E+00 -7.22363173690798E-01 7.91154173020243E+00 2.13618195852553E+00 3.34958797292539E+00 6.90845549235354E+00 0.00000000000000E+00 2.57603603956061E+00 7.91154173020243E+00 -2.13618195852553E+00 3.34958797292539E+00 Reduced coordinates (xred) 1.83449809144354E-01 1.83449809144354E-01 1.21226384554247E-02 7.09987212742536E-01 1.68705343741492E-01 7.91304782835270E-03 8.54249102146885E-01 3.54931948066840E-01 -1.72565930406167E-03 1.68705343741492E-01 7.09987212742536E-01 7.91304782835270E-03 3.54931948066840E-01 8.54249102146885E-01 -1.72565930406167E-03 6.86729887502568E-01 6.86729887502568E-01 -9.23055766030323E-03 8.51403281904606E-01 8.51403281904606E-01 -2.40482137294131E-02 2.05117964277275E-01 5.65501561959008E-01 1.11511232039717E-01 3.36457221619541E-01 3.36457221619541E-01 8.57588918016205E-02 5.65501561959008E-01 2.05117964277275E-01 1.11511232039717E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.73401E-03 1.62358E-03 (free atoms) -7.57780274656527E-04 2.16840434497101E-20 1.34848026575074E-03 4.05569883820975E-04 3.98327724522207E-04 3.73400757896529E-03 5.02282574789024E-04 9.96125786951499E-04 -3.37845262673102E-03 4.05569883820975E-04 -3.98327724522207E-04 3.73400757896529E-03 5.02282574789024E-04 -9.96125786951499E-04 -3.37845262673102E-03 -9.70261134060841E-04 2.16840434497101E-20 3.17600767122585E-03 3.58125838760108E-04 2.16840434497101E-20 -2.90188056752431E-03 -2.21767421269021E-04 -4.67823172018317E-04 -1.16729693205181E-03 -2.25450472469561E-06 2.16840434497101E-20 8.76590182813078E-07 -2.21767421269021E-04 4.67823172018317E-04 -1.16729693205181E-03 Reduced forces (fred) 7.77972794765540E-03 7.77972794765540E-03 -4.05058145019608E-02 -1.80267414091903E-03 -6.52486740486622E-03 -1.12162574554459E-01 7.47889572872526E-04 -1.10612268696969E-02 1.01482371583571E-01 -6.52486740486622E-03 -1.80267414091903E-03 -1.12162574554459E-01 -1.10612268696969E-02 7.47889572872526E-04 1.01482371583571E-01 9.96115617366569E-03 9.96115617366569E-03 -9.54013053471402E-02 -3.67668793944575E-03 -3.67668793944575E-03 8.71670420104702E-02 -4.96264046483598E-04 5.04980090361038E-03 3.50634074515545E-02 2.31458036074977E-05 2.31458036074975E-05 -2.63311227024140E-05 5.04980090361038E-03 -4.96264046483598E-04 3.50634074515545E-02 Scale of Primitive Cell (acell) [bohr] 1.18550454142037E+01 1.18550454142037E+01 3.00381218255427E+01 Real space primitive translations (rprimd) [bohr] 1.02664693287004E+01 -5.92752270710185E+00 0.00000000000000E+00 1.02664693287004E+01 5.92752270710185E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00381218255427E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65592359086435E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18547846003356E+01 1.18547846003356E+01 3.00381218255427E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.10945618652984E-06 0.00000000000000E+00 3.67225966475998E-07 0.00000000000000E+00 -3.37422231935181E-05 0.00000000000000E+00 3.67225966475998E-07 0.00000000000000E+00 -6.78089936127210E-06 Total energy (etotal) [Ha]= -7.66757079086631E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.99356E-04 Relative = 5.20836E-06 --- Iteration: ( 88/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.691837247303 -7.669E+01 5.521E-05 3.635E+00 1.738E-01 1.772E-01 ETOT 2 -76.677789578277 1.405E-02 8.573E-06 3.600E-01 1.318E-01 4.537E-02 ETOT 3 -76.676540595968 1.249E-03 2.997E-05 5.943E-02 2.464E-02 2.441E-02 ETOT 4 -76.676171568924 3.690E-04 3.697E-05 1.382E-02 1.242E-02 1.199E-02 ETOT 5 -76.676107783715 6.379E-05 6.992E-06 5.497E-03 3.799E-03 8.191E-03 ETOT 6 -76.676012113605 9.567E-05 1.119E-05 1.718E-03 2.925E-03 5.623E-03 ETOT 7 -76.676007198758 4.915E-06 3.977E-06 9.369E-04 1.147E-03 4.508E-03 ETOT 8 -76.676029862853 -2.266E-05 3.592E-06 4.268E-04 1.246E-03 3.549E-03 ETOT 9 -76.676058070065 -2.821E-05 2.877E-06 2.043E-04 9.119E-04 2.637E-03 ETOT 10 -76.676093434701 -3.536E-05 1.472E-06 9.983E-05 5.192E-04 2.118E-03 ETOT 11 -76.676121754246 -2.832E-05 1.722E-06 5.929E-05 2.467E-04 1.871E-03 ETOT 12 -76.676152254032 -3.050E-05 9.474E-07 2.994E-05 2.925E-04 1.578E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 2.925E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.27472805E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.06896383E-05 sigma(3 1)= -4.86080924E-09 sigma(3 3)= 6.15267385E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87519135 2 1.90363 0.88243674 3 1.20000 2.59237207 4 1.90363 0.88243674 5 1.20000 2.59237207 6 1.90363 0.89647710 7 1.20000 2.58787263 8 1.41465 4.66452434 9 1.50737 2.63833729 10 1.41465 4.66452434 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633009370960542 Compensation charge over fine fft grid = 1.633010522291849 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04186 0.00000 -0.00003 0.00014 0.00000 -0.00108 0.00219 0.04186 38.78286 0.00000 -0.00015 0.00001 0.00000 0.02271 -0.04075 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01195 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01223 0.00017 0.00014 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01205 0.00000 0.00000 -0.01195 0.00000 0.00000 19.60301 0.00000 0.00000 -0.00108 0.02271 0.00000 -0.01223 0.00017 0.00000 19.51412 0.03796 0.00219 -0.04075 0.00000 0.00017 -0.01205 0.00000 0.03796 19.55658 Atom # 10 0.64697 -1.86389 -0.00203 0.00193 0.00083 0.01443 -0.01369 -0.00590 -1.86389 5.43951 0.00551 -0.00522 -0.00226 -0.03937 0.03729 0.01617 -0.00203 0.00551 -0.36428 0.00080 0.00153 1.26549 -0.00430 -0.00823 0.00193 -0.00522 0.00080 -0.36310 0.00032 -0.00430 1.25921 -0.00183 0.00083 -0.00226 0.00153 0.00032 -0.36240 -0.00823 -0.00183 1.25546 0.01443 -0.03937 1.26549 -0.00430 -0.00823 -1.85506 0.02218 0.04239 -0.01369 0.03729 -0.00430 1.25921 -0.00183 0.02218 -1.82322 0.00994 -0.00590 0.01617 -0.00823 -0.00183 1.25546 0.04239 0.00994 -1.80399 Augmentation waves occupancies Rhoij: Atom # 1 1.18277 -0.00147 0.00000 0.03511 -0.04492 0.00000 -0.00007 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17508 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03511 -0.00001 0.00000 0.63344 0.23286 0.00000 -0.00059 -0.00036 -0.04492 0.00025 0.00000 0.23286 0.88753 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00469 0.03303 -0.00160 -0.00162 0.01045 0.00980 -0.00916 -0.00332 0.03303 0.00234 0.02869 -0.02575 -0.01125 0.00150 -0.00108 -0.00066 -0.00160 0.02869 1.87778 0.02267 0.01423 0.05183 -0.00586 -0.01341 -0.00162 -0.02575 0.02267 1.80401 0.06937 -0.00581 0.03541 0.00046 0.01045 -0.01125 0.01423 0.06937 1.81924 -0.01350 0.00046 0.03153 0.00980 0.00150 0.05183 -0.00581 -0.01350 0.00191 -0.00041 -0.00069 -0.00916 -0.00108 -0.00586 0.03541 0.00046 -0.00041 0.00105 0.00010 -0.00332 -0.00066 -0.01341 0.00046 0.03153 -0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.75554902248607E+00 0.00000000000000E+00 3.61611085298784E-01 9.02914649166140E+00 -3.21633391241363E+00 2.76833416153471E-01 1.24131405577426E+01 -2.95511363401542E+00 -9.45163077557871E-02 9.02914649166140E+00 3.21633391241363E+00 2.76833416153471E-01 1.24131405577426E+01 2.95511363401542E+00 -9.45163077557871E-02 1.41107757692430E+01 0.00000000000000E+00 -2.53254110238415E-01 1.74922111670946E+01 0.00000000000000E+00 -7.29767678502033E-01 7.89374214961686E+00 2.13652049208438E+00 3.35214389380322E+00 6.89155486773379E+00 0.00000000000000E+00 2.56136081565062E+00 7.89374214961686E+00 -2.13652049208438E+00 3.35214389380322E+00 Reduced coordinates (xred) 1.82955695008748E-01 1.82955695008748E-01 1.20418321165783E-02 7.11247084748705E-01 1.68482489716642E-01 9.21869283632315E-03 8.54061276111220E-01 3.55378272878986E-01 -3.14744087375980E-03 1.68482489716642E-01 7.11247084748705E-01 9.21869283632315E-03 3.55378272878986E-01 8.54061276111220E-01 -3.14744087375980E-03 6.87421938181883E-01 6.87421938181883E-01 -8.43349001816305E-03 8.52152277111554E-01 8.52152277111554E-01 -2.43016329584189E-02 2.04280662049687E-01 5.64823973547361E-01 1.11628087856982E-01 3.35729663750337E-01 3.35729663750337E-01 8.52946112162521E-02 5.64823973547361E-01 2.04280662049687E-01 1.11628087856982E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.57834E-03 6.75088E-04 (free atoms) -4.81572591758317E-04 -5.42101086242752E-21 8.57355717376205E-04 3.36507647097609E-04 8.07100211356542E-05 1.57834151164677E-03 8.81660779888965E-05 2.58016865474699E-04 -1.28635748455516E-03 3.36507647097609E-04 -8.07100211356542E-05 1.57834151164677E-03 8.81660779888965E-05 -2.58016865474699E-04 -1.28635748455516E-03 -3.96220813512859E-04 -5.42101086242752E-21 1.16774547361833E-03 9.98416213545553E-05 -5.42101086242752E-21 -1.33359927260685E-03 3.94259930001598E-05 -1.83975328188500E-04 -5.41118240422727E-04 -1.50247652256711E-04 -5.42101086242752E-21 -1.93233491725445E-04 3.94259930001598E-05 1.83975328188500E-04 -5.41118240422727E-04 Reduced forces (fred) 4.94264328898741E-03 4.94264328898741E-03 -2.57460267213577E-02 -2.97548796386067E-03 -3.93203664233477E-03 -4.73969227832825E-02 6.24068848371873E-04 -2.43386235051893E-03 3.86287669159420E-02 -3.93203664233477E-03 -2.97548796386067E-03 -4.73969227832825E-02 -2.43386235051893E-03 6.24068848371873E-04 3.86287669159420E-02 4.06663123770403E-03 4.06663123770403E-03 -3.50668987891402E-02 -1.02472924787500E-03 -1.02472924787500E-03 4.00474176730230E-02 -1.49485816269429E-03 6.85557039462166E-04 1.62495500933651E-02 1.54207395275818E-03 1.54207395275818E-03 5.80271938542579E-03 6.85557039462166E-04 -1.49485816269429E-03 1.62495500933651E-02 Scale of Primitive Cell (acell) [bohr] 1.18516717628703E+01 1.18516717628703E+01 3.00295737225024E+01 Real space primitive translations (rprimd) [bohr] 1.02635477466457E+01 -5.92583588143517E+00 0.00000000000000E+00 1.02635477466457E+01 5.92583588143517E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00295737225024E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65280332396460E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18514110232234E+01 1.18514110232234E+01 3.00295737225024E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.27472805068244E-06 0.00000000000000E+00 -4.86080923511112E-09 0.00000000000000E+00 -2.06896383042915E-05 0.00000000000000E+00 -4.86080923511112E-09 0.00000000000000E+00 6.15267385454158E-06 Total energy (etotal) [Ha]= -7.66761522540316E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.44345E-04 Relative =-5.79511E-06 --- Iteration: ( 89/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.684717846616 -7.668E+01 2.233E-05 2.047E+00 1.269E-01 1.282E-01 ETOT 2 -76.676994656567 7.723E-03 8.240E-06 1.840E-01 9.670E-02 3.148E-02 ETOT 3 -76.676329578658 6.651E-04 1.913E-05 3.145E-02 1.856E-02 1.491E-02 ETOT 4 -76.676141318979 1.883E-04 1.643E-05 6.579E-03 8.666E-03 6.247E-03 ETOT 5 -76.676103209850 3.811E-05 2.867E-06 3.080E-03 2.875E-03 3.816E-03 ETOT 6 -76.676058924559 4.429E-05 4.820E-06 9.046E-04 1.956E-03 1.960E-03 ETOT 7 -76.676058927194 -2.635E-09 1.117E-06 4.122E-04 8.401E-04 1.336E-03 ETOT 8 -76.676075007231 -1.608E-05 1.295E-06 2.210E-04 7.968E-04 7.594E-04 ETOT 9 -76.676093375101 -1.837E-05 5.568E-07 1.003E-04 6.489E-04 3.739E-04 ETOT 10 -76.676110019703 -1.664E-05 4.787E-07 5.897E-05 3.034E-04 6.129E-04 ETOT 11 -76.676127934811 -1.792E-05 2.904E-07 3.361E-05 1.975E-04 8.104E-04 At SCF step 11, forces are converged : for the second time, max diff in force= 1.975E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.56198435E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.21730754E-05 sigma(3 1)= -2.56798630E-07 sigma(3 3)= 5.38268290E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87808068 2 1.90363 0.88764688 3 1.20000 2.58700660 4 1.90363 0.88764688 5 1.20000 2.58700660 6 1.90363 0.89467506 7 1.20000 2.58144851 8 1.41465 4.66428753 9 1.50737 2.63108168 10 1.41465 4.66428753 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633433534668813 Compensation charge over fine fft grid = 1.633444441601981 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04191 0.00000 -0.00003 0.00014 0.00000 -0.00106 0.00213 0.04191 38.78119 0.00000 -0.00016 0.00002 0.00000 0.02264 -0.03970 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01187 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01216 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01199 0.00000 0.00000 -0.01187 0.00000 0.00000 19.59934 0.00000 0.00000 -0.00106 0.02264 0.00000 -0.01216 0.00018 0.00000 19.51115 0.03862 0.00213 -0.03970 0.00000 0.00018 -0.01199 0.00000 0.03862 19.55282 Atom # 10 0.64699 -1.86395 -0.00200 0.00195 0.00080 0.01423 -0.01386 -0.00571 -1.86395 5.43970 0.00543 -0.00528 -0.00219 -0.03882 0.03774 0.01565 -0.00200 0.00543 -0.36433 0.00080 0.00153 1.26578 -0.00432 -0.00821 0.00195 -0.00528 0.00080 -0.36316 0.00032 -0.00432 1.25957 -0.00181 0.00080 -0.00219 0.00153 0.00032 -0.36247 -0.00821 -0.00181 1.25587 0.01423 -0.03882 1.26578 -0.00432 -0.00821 -1.85658 0.02229 0.04231 -0.01386 0.03774 -0.00432 1.25957 -0.00181 0.02229 -1.82502 0.00976 -0.00571 0.01565 -0.00821 -0.00181 1.25587 0.04231 0.00976 -1.80611 Augmentation waves occupancies Rhoij: Atom # 1 1.18305 -0.00147 0.00000 0.03619 -0.04399 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17607 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03619 -0.00001 0.00000 0.63795 0.23714 0.00000 -0.00060 -0.00036 -0.04399 0.00024 0.00000 0.23714 0.88787 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00450 0.03312 -0.00240 -0.00176 0.01067 0.00959 -0.00926 -0.00317 0.03312 0.00234 0.02828 -0.02601 -0.01089 0.00148 -0.00109 -0.00065 -0.00240 0.02828 1.87598 0.02439 0.01504 0.05168 -0.00588 -0.01336 -0.00176 -0.02601 0.02439 1.80795 0.06674 -0.00582 0.03550 0.00046 0.01067 -0.01089 0.01504 0.06674 1.81952 -0.01345 0.00046 0.03166 0.00959 0.00148 0.05168 -0.00582 -0.01345 0.00190 -0.00041 -0.00068 -0.00926 -0.00109 -0.00588 0.03550 0.00046 -0.00041 0.00105 0.00010 -0.00317 -0.00065 -0.01336 0.00046 0.03166 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74654782388985E+00 0.00000000000000E+00 3.60038114447282E-01 9.03583805081944E+00 -3.22264706916156E+00 3.06310665216193E-01 1.24124365662346E+01 -2.95207601591476E+00 -1.26010789429507E-01 9.03583805081944E+00 3.22264706916156E+00 3.06310665216193E-01 1.24124365662346E+01 2.95207601591476E+00 -1.26010789429507E-01 1.41180784615665E+01 0.00000000000000E+00 -2.35561875822073E-01 1.75001937018214E+01 0.00000000000000E+00 -7.36324687457571E-01 7.88068061229485E+00 2.13664429325233E+00 3.35381407008063E+00 6.87729178820548E+00 0.00000000000000E+00 2.55051749552856E+00 7.88068061229485E+00 -2.13664429325233E+00 3.35381407008063E+00 Reduced coordinates (xred) 1.82557217058640E-01 1.82557217058640E-01 1.19920806323029E-02 7.12261914174627E-01 1.68312697915876E-01 1.02025370326307E-02 8.53957906126469E-01 3.55678261867793E-01 -4.19714326550850E-03 1.68312697915876E-01 7.12261914174627E-01 1.02025370326307E-02 3.55678261867793E-01 8.53957906126469E-01 -4.19714326550850E-03 6.87928523886603E-01 6.87928523886603E-01 -7.84604989138854E-03 8.52728114084147E-01 8.52728114084147E-01 -2.45253618137126E-02 2.03678565172822E-01 5.64321838790964E-01 1.11708197383219E-01 3.35108294027195E-01 3.35108294027195E-01 8.49521487674505E-02 5.64321838790964E-01 2.03678565172822E-01 1.11708197383219E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.10430E-04 3.61079E-04 (free atoms) -2.92910437844359E-04 -0.00000000000000E+00 7.27840946263503E-05 3.11682743000246E-04 -2.68292833000085E-04 -8.10429928635439E-04 -2.58040977349790E-04 -6.31254044986015E-05 5.22841644691873E-04 3.11682743000246E-04 2.68292833000085E-04 -8.10429928635439E-04 -2.58040977349790E-04 6.31254044986015E-05 5.22841644691873E-04 3.96984798232480E-05 -0.00000000000000E+00 -7.09563325502390E-04 -8.26954192626973E-05 -0.00000000000000E+00 3.80860317933714E-04 2.93946475763650E-06 -5.42938977340799E-05 5.76426037339798E-04 2.22744916467622E-04 -0.00000000000000E+00 -3.21756593850139E-04 2.93946475763650E-06 5.42938977340799E-05 5.76426037339798E-04 Reduced forces (fred) 3.00564113865711E-03 3.00564113865711E-03 -2.18519613022243E-03 -4.78778006918594E-03 -1.60875862342844E-03 2.43315294771759E-02 2.27384645874836E-03 3.02182400413850E-03 -1.56972693631087E-02 -1.60875862342844E-03 -4.78778006918594E-03 2.43315294771759E-02 3.02182400413850E-03 2.27384645874836E-03 -1.56972693631087E-02 -4.07357911097402E-04 -4.07357911097402E-04 2.13032124806322E-02 8.48562297552987E-04 8.48562297552987E-04 -1.14345654387344E-02 -3.51828909485884E-04 2.91503464846867E-04 -1.73060330367613E-02 -2.28565185074616E-03 -2.28565185074616E-03 9.66009493371270E-03 2.91503464846867E-04 -3.51828909485884E-04 -1.73060330367613E-02 Scale of Primitive Cell (acell) [bohr] 1.18490733062426E+01 1.18490733062426E+01 3.00229897952363E+01 Real space primitive translations (rprimd) [bohr] 1.02612974832061E+01 -5.92453665312129E+00 0.00000000000000E+00 1.02612974832061E+01 5.92453665312129E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00229897952363E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65040124002510E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18488126237623E+01 1.18488126237623E+01 3.00229897952363E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.56198434703819E-06 0.00000000000000E+00 -2.56798630394268E-07 0.00000000000000E+00 -2.21730753633105E-05 0.00000000000000E+00 -2.56798630394268E-07 0.00000000000000E+00 5.38268289528720E-06 Total energy (etotal) [Ha]= -7.66761279348112E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.43192E-05 Relative = 3.17168E-07 --- Iteration: ( 90/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677071083345 -7.668E+01 2.622E-06 2.058E-01 4.079E-02 4.131E-02 ETOT 2 -76.676313371085 7.577E-04 3.980E-07 3.551E-02 3.185E-02 1.059E-02 ETOT 3 -76.676232341700 8.103E-05 2.445E-06 3.852E-03 4.422E-03 7.084E-03 ETOT 4 -76.676205991273 2.635E-05 7.694E-07 1.222E-03 3.499E-03 3.586E-03 ETOT 5 -76.676202609761 3.382E-06 2.991E-07 2.790E-04 9.270E-04 2.659E-03 ETOT 6 -76.676196812583 5.797E-06 1.198E-07 1.604E-04 8.378E-04 1.821E-03 ETOT 7 -76.676196379865 4.327E-07 9.005E-08 9.181E-05 3.382E-04 1.543E-03 ETOT 8 -76.676198161020 -1.781E-06 3.584E-08 2.717E-05 3.108E-04 1.344E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 3.108E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.66238622E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.49075149E-05 sigma(3 1)= -2.42759268E-07 sigma(3 3)= -6.50782818E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87803651 2 1.90363 0.88508249 3 1.20000 2.58848774 4 1.90363 0.88508249 5 1.20000 2.58848774 6 1.90363 0.89569865 7 1.20000 2.58083097 8 1.41465 4.66459002 9 1.50737 2.63668196 10 1.41465 4.66459002 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633512865791354 Compensation charge over fine fft grid = 1.633504318422512 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04156 0.00000 -0.00003 0.00014 0.00000 -0.00107 0.00216 0.04156 38.78488 0.00000 -0.00016 0.00002 0.00000 0.02278 -0.04019 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01239 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01268 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01251 0.00000 0.00000 -0.01239 0.00000 0.00000 19.61729 0.00000 0.00000 -0.00107 0.02278 0.00000 -0.01268 0.00018 0.00000 19.52885 0.03843 0.00216 -0.04019 0.00000 0.00018 -0.01251 0.00000 0.03843 19.57074 Atom # 10 0.64689 -1.86362 -0.00201 0.00194 0.00081 0.01430 -0.01379 -0.00576 -1.86362 5.43862 0.00546 -0.00525 -0.00221 -0.03900 0.03756 0.01579 -0.00201 0.00546 -0.36415 0.00080 0.00153 1.26481 -0.00431 -0.00822 0.00194 -0.00525 0.00080 -0.36298 0.00032 -0.00431 1.25857 -0.00181 0.00081 -0.00221 0.00153 0.00032 -0.36228 -0.00822 -0.00181 1.25486 0.01430 -0.03900 1.26481 -0.00431 -0.00822 -1.85145 0.02228 0.04232 -0.01379 0.03756 -0.00431 1.25857 -0.00181 0.02228 -1.81974 0.00978 -0.00576 0.01579 -0.00822 -0.00181 1.25486 0.04232 0.00978 -1.80075 Augmentation waves occupancies Rhoij: Atom # 1 1.18281 -0.00147 0.00000 0.03600 -0.04446 0.00000 -0.00007 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17580 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03600 -0.00001 0.00000 0.63645 0.23586 0.00000 -0.00060 -0.00036 -0.04446 0.00024 0.00000 0.23586 0.88750 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00450 0.03312 -0.00210 -0.00178 0.01051 0.00966 -0.00922 -0.00322 0.03312 0.00234 0.02840 -0.02590 -0.01099 0.00149 -0.00109 -0.00065 -0.00210 0.02840 1.87672 0.02376 0.01477 0.05174 -0.00588 -0.01337 -0.00178 -0.02590 0.02376 1.80719 0.06746 -0.00583 0.03549 0.00047 0.01051 -0.01099 0.01477 0.06746 1.81963 -0.01346 0.00046 0.03163 0.00966 0.00149 0.05174 -0.00583 -0.01346 0.00190 -0.00041 -0.00068 -0.00922 -0.00109 -0.00588 0.03549 0.00046 -0.00041 0.00105 0.00010 -0.00322 -0.00065 -0.01337 0.00047 0.03163 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74904178262145E+00 0.00000000000000E+00 3.61081241445265E-01 9.03407775135354E+00 -3.22094212498365E+00 2.97355675161533E-01 1.24126055829635E+01 -2.95294667150912E+00 -1.16446693216896E-01 9.03407775135354E+00 3.22094212498365E+00 2.97355675161533E-01 1.24126055829635E+01 2.95294667150912E+00 -1.16446693216896E-01 1.41157888362937E+01 0.00000000000000E+00 -2.41179381471910E-01 1.74976892225667E+01 0.00000000000000E+00 -7.34461637890662E-01 7.88440266718814E+00 2.13653274373095E+00 3.35336815471895E+00 6.88203465017833E+00 0.00000000000000E+00 2.55350090258467E+00 7.88440266718814E+00 -2.13653274373095E+00 3.35336815471895E+00 Reduced coordinates (xred) 1.82666602433444E-01 1.82666602433444E-01 1.20260258424349E-02 7.11984944502178E-01 1.68359626000543E-01 9.90360789603450E-03 8.53982878018619E-01 3.55589391725960E-01 -3.87832648488543E-03 1.68359626000543E-01 7.11984944502178E-01 9.90360789603450E-03 3.55589391725960E-01 8.53982878018619E-01 -3.87832648488543E-03 6.87771259137779E-01 6.87771259137779E-01 -8.03262297048273E-03 8.52549431574387E-01 8.52549431574387E-01 -2.44616823687560E-02 2.03855798011455E-01 5.64456283282765E-01 1.11685923994369E-01 3.35317118418001E-01 3.35317118418001E-01 8.50458686811040E-02 5.64456283282765E-01 2.03855798011455E-01 1.11685923994369E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34403E-03 6.07827E-04 (free atoms) -3.96776559149339E-04 -0.00000000000000E+00 -5.29317030503143E-04 2.29438503734355E-04 -2.31687641371771E-04 -1.34403170132467E-03 -9.20122059406627E-05 4.48472283009861E-05 9.12109423520679E-04 2.29438503734355E-04 2.31687641371771E-04 -1.34403170132467E-03 -9.20122059406627E-05 -4.48472283009861E-05 9.12109423520679E-04 -3.93967059748855E-05 -0.00000000000000E+00 -1.08251393966488E-03 -1.16580027520682E-05 -0.00000000000000E+00 6.75153841013986E-04 1.86751236774894E-04 1.53134947004293E-04 1.21510522763376E-03 -2.00523801260881E-04 -0.00000000000000E+00 -6.29688770505498E-04 1.86751236774894E-04 -1.53134947004293E-04 1.21510522763376E-03 Reduced forces (fred) 4.07171283310434E-03 4.07171283310434E-03 1.58927357213710E-02 -3.72722630186709E-03 -9.81760045846133E-04 4.03545312154299E-02 1.20994405399701E-03 6.78510649748859E-04 -2.73860714498589E-02 -9.81760045846133E-04 -3.72722630186709E-03 4.03545312154299E-02 6.78510649748859E-04 1.20994405399701E-03 -2.73860714498589E-02 4.04288180843878E-04 4.04288180843878E-04 3.25024644331597E-02 1.19634182814958E-04 1.19634182814958E-04 -2.02714837198878E-02 -1.00912343584002E-03 -2.82375121282714E-03 -3.64835158205345E-02 2.05777109587133E-03 2.05777109587133E-03 1.89063956752842E-02 -2.82375121282714E-03 -1.00912343584002E-03 -3.64835158205345E-02 Scale of Primitive Cell (acell) [bohr] 1.18498606130464E+01 1.18498606130464E+01 3.00249846604485E+01 Real space primitive translations (rprimd) [bohr] 1.02619792908981E+01 -5.92493030652318E+00 0.00000000000000E+00 1.02619792908981E+01 5.92493030652318E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00249846604485E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65112893660276E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18495999132451E+01 1.18495999132451E+01 3.00249846604485E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.66238621973404E-06 0.00000000000000E+00 -2.42759268285058E-07 0.00000000000000E+00 -3.49075149123823E-05 0.00000000000000E+00 -2.42759268285058E-07 0.00000000000000E+00 -6.50782817734549E-06 Total energy (etotal) [Ha]= -7.66761981610196E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.02262E-05 Relative =-9.15881E-07 --- Iteration: ( 91/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679645955919 -7.668E+01 8.066E-05 8.169E-01 8.299E-02 8.208E-02 ETOT 2 -76.676466196029 3.180E-03 1.466E-06 8.529E-02 6.259E-02 1.948E-02 ETOT 3 -76.676175461366 2.907E-04 6.193E-06 1.310E-02 1.140E-02 8.946E-03 ETOT 4 -76.676085493204 8.997E-05 3.746E-06 2.943E-03 5.906E-03 3.040E-03 ETOT 5 -76.676066864714 1.863E-05 9.111E-07 1.367E-03 2.035E-03 1.833E-03 ETOT 6 -76.676045450935 2.141E-05 7.673E-07 4.034E-04 1.270E-03 9.624E-04 ETOT 7 -76.676045002356 4.486E-07 3.081E-07 2.015E-04 5.600E-04 5.593E-04 ETOT 8 -76.676052425136 -7.423E-06 1.925E-07 1.042E-04 5.384E-04 9.794E-04 ETOT 9 -76.676062428616 -1.000E-05 1.283E-07 4.792E-05 4.808E-04 1.460E-03 ETOT 10 -76.676070872656 -8.444E-06 1.133E-07 2.659E-05 2.270E-04 1.687E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 2.270E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.47621488E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.48510001E-05 sigma(3 1)= -3.22240446E-07 sigma(3 3)= 3.14496509E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87799555 2 1.90363 0.88791759 3 1.20000 2.58123886 4 1.90363 0.88791759 5 1.20000 2.58123886 6 1.90363 0.89429546 7 1.20000 2.58302423 8 1.41465 4.66423307 9 1.50737 2.62601383 10 1.41465 4.66423307 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633569693681184 Compensation charge over fine fft grid = 1.633563090707527 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04189 0.00000 -0.00002 0.00013 0.00000 -0.00105 0.00211 0.04189 38.78115 0.00000 -0.00017 0.00002 0.00000 0.02258 -0.03940 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01191 0.00000 0.00000 -0.00002 -0.00017 0.00000 0.07302 -0.00003 0.00000 -0.01220 0.00018 0.00013 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01203 0.00000 0.00000 -0.01191 0.00000 0.00000 19.60028 0.00000 0.00000 -0.00105 0.02258 0.00000 -0.01220 0.00018 0.00000 19.51235 0.03884 0.00211 -0.03940 0.00000 0.00018 -0.01203 0.00000 0.03884 19.55377 Atom # 10 0.64698 -1.86392 -0.00199 0.00196 0.00079 0.01417 -0.01391 -0.00565 -1.86392 5.43961 0.00541 -0.00530 -0.00217 -0.03865 0.03788 0.01548 -0.00199 0.00541 -0.36433 0.00080 0.00152 1.26574 -0.00432 -0.00821 0.00196 -0.00530 0.00080 -0.36316 0.00032 -0.00432 1.25955 -0.00179 0.00079 -0.00217 0.00152 0.00032 -0.36247 -0.00821 -0.00179 1.25587 0.01417 -0.03865 1.26574 -0.00432 -0.00821 -1.85639 0.02233 0.04229 -0.01391 0.03788 -0.00432 1.25955 -0.00179 0.02233 -1.82489 0.00970 -0.00565 0.01548 -0.00821 -0.00179 1.25587 0.04229 0.00970 -1.80609 Augmentation waves occupancies Rhoij: Atom # 1 1.18313 -0.00147 0.00000 0.03651 -0.04373 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17606 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03651 -0.00001 0.00000 0.63934 0.23848 0.00000 -0.00060 -0.00037 -0.04373 0.00024 0.00000 0.23848 0.88789 0.00000 -0.00037 -0.00117 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00445 0.03316 -0.00261 -0.00180 0.01071 0.00954 -0.00929 -0.00313 0.03316 0.00233 0.02815 -0.02608 -0.01078 0.00148 -0.00109 -0.00065 -0.00261 0.02815 1.87555 0.02487 0.01526 0.05164 -0.00588 -0.01335 -0.00180 -0.02608 0.02487 1.80920 0.06593 -0.00583 0.03553 0.00047 0.01071 -0.01078 0.01526 0.06593 1.81963 -0.01344 0.00046 0.03171 0.00954 0.00148 0.05164 -0.00583 -0.01344 0.00190 -0.00041 -0.00068 -0.00929 -0.00109 -0.00588 0.03553 0.00046 -0.00041 0.00105 0.00010 -0.00313 -0.00065 -0.01335 0.00047 0.03171 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74387607359815E+00 0.00000000000000E+00 3.59743655690538E-01 9.03817321064849E+00 -3.22505696595494E+00 3.15778466876829E-01 1.24119142340712E+01 -2.95141580947927E+00 -1.36693259889297E-01 9.03817321064849E+00 3.22505696595494E+00 3.15778466876829E-01 1.24119142340712E+01 2.95141580947927E+00 -1.36693259889297E-01 1.41195066833695E+01 0.00000000000000E+00 -2.30502203531545E-01 1.75020974523322E+01 0.00000000000000E+00 -7.38137750707127E-01 7.87690807510497E+00 2.13658457210115E+00 3.35471078344390E+00 6.87334821134577E+00 0.00000000000000E+00 2.54755829647515E+00 7.87690807510497E+00 -2.13658457210115E+00 3.35471078344390E+00 Reduced coordinates (xred) 1.82440054796010E-01 1.82440054796010E-01 1.19831282750460E-02 7.12629952991648E-01 1.68235109521916E-01 1.05186396347113E-02 8.53937695141498E-01 3.55733922440135E-01 -4.55327798469004E-03 1.68235109521916E-01 7.12629952991648E-01 1.05186396347113E-02 3.55733922440135E-01 8.53937695141498E-01 -4.55327798469004E-03 6.88047232965928E-01 6.88047232965928E-01 -7.67807139585901E-03 8.52881760901819E-01 8.52881760901819E-01 -2.45875061629616E-02 2.03514309652381E-01 5.64173248693615E-01 1.11746041960138E-01 3.34940046000190E-01 3.34940046000190E-01 8.48596420587892E-02 5.64173248693615E-01 2.03514309652381E-01 1.11746041960138E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68721E-03 6.99186E-04 (free atoms) -2.00675896606981E-04 2.71050543121376E-21 -2.55442975147535E-04 2.33450290918929E-04 -3.59924410005582E-04 -1.68720680901225E-03 -3.64404401207341E-04 -1.65563053800039E-04 1.17189031086691E-03 2.33450290918929E-04 3.59924410005582E-04 -1.68720680901225E-03 -3.64404401207341E-04 1.65563053800039E-04 1.17189031086691E-03 2.49060722259302E-04 2.71050543121376E-21 -1.36679235677198E-03 -1.25693297585630E-04 2.71050543121376E-21 1.02414329943179E-03 4.94993047545926E-05 8.64477748076636E-05 1.03876273918996E-03 2.40218083000947E-04 2.71050543121376E-21 -4.48800449601501E-04 4.94993047545926E-05 -8.64477748076636E-05 1.03876273918996E-03 Reduced forces (fred) 2.05904807662655E-03 2.05904807662655E-03 7.66861437104066E-03 -4.52756501763137E-03 -2.63098740517336E-04 5.06513767898145E-02 2.75818067684794E-03 4.71980939676536E-03 -3.51811392503820E-02 -2.63098740517336E-04 -4.52756501763137E-03 5.06513767898145E-02 4.71980939676536E-03 2.75818067684794E-03 -3.51811392503820E-02 -2.55550372417470E-03 -2.55550372417470E-03 4.10322636718292E-02 1.28968424715904E-03 1.28968424715904E-03 -3.07456488850068E-02 4.23561674785678E-06 -1.02001728233479E-03 -3.11845368433126E-02 -2.46477324948856E-03 -2.46477324948856E-03 1.34733694498969E-02 -1.02001728233479E-03 4.23561674785678E-06 -3.11845368433126E-02 Scale of Primitive Cell (acell) [bohr] 1.18482274571149E+01 1.18482274571149E+01 3.00208465964332E+01 Real space primitive translations (rprimd) [bohr] 1.02605649778615E+01 -5.92411372855747E+00 0.00000000000000E+00 1.02605649778615E+01 5.92411372855747E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00208465964332E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64961954135187E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18479667932436E+01 1.18479667932436E+01 3.00208465964332E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.47621487591577E-06 0.00000000000000E+00 -3.22240446290389E-07 0.00000000000000E+00 -2.48510000853585E-05 0.00000000000000E+00 -3.22240446290389E-07 0.00000000000000E+00 3.14496508858207E-06 Total energy (etotal) [Ha]= -7.66760708726562E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.27288E-04 Relative = 1.66008E-06 --- Iteration: ( 92/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.906103340024 -7.691E+01 1.302E-03 5.516E+01 6.585E-01 6.597E-01 ETOT 2 -76.698740719753 2.074E-01 2.727E-04 6.860E+00 1.194E+02 1.188E+02 ETOT 3 -76.680668291208 1.807E-02 5.558E-04 1.005E+00 2.328E+02 2.670E+02 ETOT 4 -76.675562711202 5.106E-03 4.421E-04 2.855E-01 1.587E+02 1.083E+02 ETOT 5 -76.675087357425 4.754E-04 1.007E-04 7.577E-02 8.594E+01 2.241E+01 ETOT 6 -76.674132334307 9.550E-04 7.041E-05 3.935E-02 2.242E+01 1.171E-02 ETOT 7 -76.673844984349 2.873E-04 7.908E-05 2.554E-02 5.081E-03 8.022E-03 ETOT 8 -76.673525467053 3.195E-04 4.227E-05 8.500E-03 5.743E-03 3.841E-03 ETOT 9 -76.673328780467 1.967E-04 7.708E-05 4.877E-03 3.268E-03 3.150E-03 ETOT 10 -76.673247194634 8.159E-05 4.484E-05 1.962E-03 3.051E-03 5.513E-03 ETOT 11 -76.673244210363 2.984E-06 7.036E-05 9.519E-04 1.397E-03 6.564E-03 ETOT 12 -76.673281768628 -3.756E-05 5.072E-05 5.291E-04 7.951E-04 7.232E-03 ETOT 13 -76.673327081244 -4.531E-05 6.038E-05 2.609E-04 7.190E-04 7.951E-03 ETOT 14 -76.673379251300 -5.217E-05 5.035E-05 1.357E-04 5.692E-04 8.521E-03 ETOT 15 -76.673415441003 -3.619E-05 4.111E-05 7.161E-05 2.347E-04 8.755E-03 ETOT 16 -76.673457886435 -4.245E-05 3.863E-05 2.351E-05 3.671E-04 9.122E-03 At SCF step 16, forces are converged : for the second time, max diff in force= 3.671E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.27113078E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.11562891E-05 sigma(3 1)= 9.27818125E-07 sigma(3 3)= -6.29439869E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86915442 2 1.90363 0.86658588 3 1.20000 2.59062899 4 1.90363 0.86658588 5 1.20000 2.59062899 6 1.90363 0.89726982 7 1.20000 2.59859544 8 1.41465 4.66492397 9 1.50737 2.65089329 10 1.41465 4.66492397 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629463701373079 Compensation charge over fine fft grid = 1.629508928516004 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04118 0.00000 -0.00006 0.00016 0.00000 -0.00118 0.00238 0.04118 38.79233 0.00000 -0.00008 -0.00000 0.00000 0.02351 -0.04400 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01293 0.00000 0.00000 -0.00006 -0.00008 0.00000 0.07301 -0.00003 0.00000 -0.01320 0.00014 0.00016 -0.00000 0.00000 -0.00003 0.07297 0.00000 0.00014 -0.01300 0.00000 0.00000 -0.01293 0.00000 0.00000 19.63989 0.00000 0.00000 -0.00118 0.02351 0.00000 -0.01320 0.00014 0.00000 19.54820 0.03533 0.00238 -0.04400 0.00000 0.00014 -0.01300 0.00000 0.03533 19.59376 Atom # 10 0.64681 -1.86336 -0.00214 0.00184 0.00092 0.01519 -0.01307 -0.00655 -1.86336 5.43775 0.00579 -0.00498 -0.00251 -0.04141 0.03560 0.01793 -0.00214 0.00579 -0.36388 0.00079 0.00154 1.26336 -0.00424 -0.00828 0.00184 -0.00498 0.00079 -0.36265 0.00034 -0.00424 1.25686 -0.00196 0.00092 -0.00251 0.00154 0.00034 -0.36192 -0.00828 -0.00196 1.25295 0.01519 -0.04141 1.26336 -0.00424 -0.00828 -1.84385 0.02182 0.04259 -0.01307 0.03560 -0.00424 1.25686 -0.00196 0.02182 -1.81107 0.01067 -0.00655 0.01793 -0.00828 -0.00196 1.25295 0.04259 0.01067 -1.79088 Augmentation waves occupancies Rhoij: Atom # 1 1.18340 -0.00144 0.00000 0.03182 -0.04719 0.00000 -0.00008 0.00024 -0.00144 0.00000 0.00000 -0.00004 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17297 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03182 -0.00004 0.00000 0.61636 0.21671 0.00000 -0.00056 -0.00032 -0.04719 0.00027 0.00000 0.21671 0.88757 0.00000 -0.00032 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00056 -0.00032 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00032 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00550 0.03264 0.00121 -0.00120 0.00966 0.01054 -0.00878 -0.00382 0.03264 0.00237 0.03023 -0.02477 -0.01248 0.00157 -0.00105 -0.00071 0.00121 0.03023 1.88458 0.01652 0.01099 0.05235 -0.00583 -0.01355 -0.00120 -0.02477 0.01652 1.78955 0.07859 -0.00579 0.03502 0.00045 0.00966 -0.01248 0.01099 0.07859 1.81654 -0.01364 0.00044 0.03100 0.01054 0.00157 0.05235 -0.00579 -0.01364 0.00194 -0.00040 -0.00070 -0.00878 -0.00105 -0.00583 0.03502 0.00044 -0.00040 0.00102 0.00011 -0.00382 -0.00071 -0.01355 0.00045 0.03100 -0.00070 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.78506231836617E+00 0.00000000000000E+00 3.68841490257449E-01 9.00425099079770E+00 -3.19001770170622E+00 1.65715589160344E-01 1.24192502375402E+01 -2.96261956183098E+00 3.17888955449607E-02 9.00425099079770E+00 3.19001770170622E+00 1.65715589160344E-01 1.24192502375402E+01 2.96261956183098E+00 3.17888955449607E-02 1.40926752156001E+01 0.00000000000000E+00 -3.16769247208103E-01 1.74693021056097E+01 0.00000000000000E+00 -7.09525593237638E-01 7.93586564849250E+00 2.13626669211711E+00 3.34238228461228E+00 6.94081732209119E+00 0.00000000000000E+00 2.59408964507954E+00 7.93586564849250E+00 -2.13626669211711E+00 3.34238228461228E+00 Reduced coordinates (xred) 1.84239314725264E-01 1.84239314725264E-01 1.22723400021231E-02 7.07222076854781E-01 1.69348448343299E-01 5.51379957934875E-03 8.54277464805688E-01 3.54745774818884E-01 1.05770132895686E-03 1.69348448343299E-01 7.07222076854781E-01 5.51379957934875E-03 3.54745774818884E-01 8.54277464805688E-01 1.05770132895686E-03 6.85966202397593E-01 6.85966202397593E-01 -1.05397576103517E-02 8.50324770889221E-01 8.50324770889221E-01 -2.36078086398105E-02 2.06181657209001E-01 5.66380760976567E-01 1.11209972026748E-01 3.37846862084772E-01 3.37846862084772E-01 8.63122803732896E-02 5.66380760976567E-01 2.06181657209001E-01 1.11209972026748E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.12230E-03 4.11365E-03 (free atoms) -2.09771894848916E-03 -2.16840434497101E-20 3.24564278385790E-03 2.72012545170174E-03 8.48162325293481E-04 9.12230459249418E-03 3.64612216866038E-05 1.66015687365582E-03 -8.23105684081439E-03 2.72012545170174E-03 -8.48162325293481E-04 9.12230459249418E-03 3.64612216866038E-05 -1.66015687365582E-03 -8.23105684081439E-03 -3.52714261915288E-03 -2.16840434497101E-20 8.47179127199797E-03 1.32764223531790E-03 -2.16840434497101E-20 -7.45462745235488E-03 -5.61912227600869E-04 -1.03774313670336E-03 -3.45966502991011E-03 -9.21295592507991E-05 -2.16840434497101E-20 8.74027952959654E-04 -5.61912227600869E-04 1.03774313670336E-03 -3.45966502991011E-03 Reduced forces (fred) 2.15480527548886E-02 2.15480527548886E-02 -9.75468183764776E-02 -2.29112204858933E-02 -3.29717725865574E-02 -2.74168122778202E-01 9.47151386483861E-03 -1.02205830659120E-02 2.47381939469941E-01 -3.29717725865574E-02 -2.29112204858933E-02 -2.74168122778202E-01 -1.02205830659120E-02 9.47151386483861E-03 2.47381939469941E-01 3.62312860291708E-02 3.62312860291708E-02 -2.54617140445359E-01 -1.36377206044941E-02 -1.36377206044941E-02 2.24046587559095E-01 -3.82602393312736E-04 1.19266791941455E-02 1.03979192656239E-01 9.46367293126023E-04 9.46367293126023E-04 -2.62686474332145E-02 1.19266791941455E-02 -3.82602393312736E-04 1.03979192656239E-01 Scale of Primitive Cell (acell) [bohr] 1.18615880482347E+01 1.18615880482347E+01 3.00546994455531E+01 Real space primitive translations (rprimd) [bohr] 1.02721352497713E+01 -5.93079402411735E+00 0.00000000000000E+00 1.02721352497713E+01 5.93079402411735E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00546994455531E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.66197989156814E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18613270904271E+01 1.18613270904271E+01 3.00546994455531E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.27113077653603E-06 0.00000000000000E+00 9.27818124687320E-07 0.00000000000000E+00 -3.11562890649095E-05 0.00000000000000E+00 9.27818124687320E-07 0.00000000000000E+00 -6.29439869226871E-06 Total energy (etotal) [Ha]= -7.66734578864351E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.61299E-03 Relative = 3.40788E-05 --- Iteration: ( 93/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.842795607611 -7.684E+01 5.178E+00 3.853E+01 5.688E-01 5.771E-01 ETOT 2 -76.693687571943 1.491E-01 2.643E-04 4.093E+00 4.339E-01 1.432E-01 ETOT 3 -76.680655665290 1.303E-02 6.960E-04 7.236E-01 2.771E+01 2.758E+01 ETOT 4 -76.677082689290 3.573E-03 5.104E-04 1.769E-01 1.445E+01 1.313E+01 ETOT 5 -76.676682563509 4.001E-04 1.730E-04 5.532E-02 1.064E+01 2.486E+00 ETOT 6 -76.675922357500 7.602E-04 2.544E-04 2.099E-02 2.500E+00 1.534E-02 ETOT 7 -76.675728596686 1.938E-04 7.348E-05 1.040E-02 4.468E-03 1.138E-02 ETOT 8 -76.675590037063 1.386E-04 9.839E-05 4.388E-03 4.351E-03 7.826E-03 ETOT 9 -76.675596772165 -6.735E-06 4.622E-05 2.178E-03 2.891E-03 4.936E-03 ETOT 10 -76.675683351567 -8.658E-05 3.782E-05 1.029E-03 1.666E-03 3.270E-03 ETOT 11 -76.675790741874 -1.074E-04 2.357E-05 5.712E-04 1.087E-03 2.183E-03 ETOT 12 -76.675920010313 -1.293E-04 1.540E-05 2.933E-04 9.123E-04 1.270E-03 ETOT 13 -76.676010942804 -9.093E-05 1.220E-05 1.660E-04 5.786E-04 6.918E-04 ETOT 14 -76.676115481102 -1.045E-04 6.456E-06 7.047E-05 5.809E-04 3.754E-04 ETOT 15 -76.676157426294 -4.195E-05 6.148E-06 3.883E-05 2.323E-04 4.278E-04 ETOT 16 -76.676188410704 -3.098E-05 2.387E-06 1.905E-05 7.617E-05 4.528E-04 At SCF step 16, forces are converged : for the second time, max diff in force= 7.617E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.85373072E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.21262880E-05 sigma(3 1)= -2.37180182E-07 sigma(3 3)= 5.57783876E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87733024 2 1.90363 0.88607655 3 1.20000 2.59003233 4 1.90363 0.88607655 5 1.20000 2.59003233 6 1.90363 0.89613057 7 1.20000 2.58016354 8 1.41465 4.66454148 9 1.50737 2.63715187 10 1.41465 4.66454148 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633426594882240 Compensation charge over fine fft grid = 1.633434768938298 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04188 0.00000 -0.00003 0.00014 0.00000 -0.00107 0.00215 0.04188 38.78197 0.00000 -0.00016 0.00002 0.00000 0.02271 -0.04006 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01192 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07302 -0.00003 0.00000 -0.01220 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01203 0.00000 0.00000 -0.01192 0.00000 0.00000 19.60138 0.00000 0.00000 -0.00107 0.02271 0.00000 -0.01220 0.00018 0.00000 19.51286 0.03838 0.00215 -0.04006 0.00000 0.00018 -0.01203 0.00000 0.03838 19.55485 Atom # 10 0.64697 -1.86390 -0.00202 0.00194 0.00081 0.01432 -0.01380 -0.00577 -1.86390 5.43956 0.00547 -0.00526 -0.00221 -0.03906 0.03757 0.01582 -0.00202 0.00547 -0.36430 0.00080 0.00153 1.26562 -0.00432 -0.00821 0.00194 -0.00526 0.00080 -0.36313 0.00032 -0.00432 1.25938 -0.00182 0.00081 -0.00221 0.00153 0.00032 -0.36243 -0.00821 -0.00182 1.25566 0.01432 -0.03906 1.26562 -0.00432 -0.00821 -1.85577 0.02231 0.04230 -0.01380 0.03757 -0.00432 1.25938 -0.00182 0.02231 -1.82403 0.00982 -0.00577 0.01582 -0.00821 -0.00182 1.25566 0.04230 0.00982 -1.80500 Augmentation waves occupancies Rhoij: Atom # 1 1.18301 -0.00147 0.00000 0.03588 -0.04434 0.00000 -0.00006 0.00022 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17581 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03588 -0.00001 0.00000 0.63596 0.23557 0.00000 -0.00059 -0.00036 -0.04434 0.00024 0.00000 0.23557 0.88753 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00036 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03310 -0.00200 -0.00168 0.01049 0.00968 -0.00922 -0.00323 0.03310 0.00234 0.02845 -0.02591 -0.01100 0.00149 -0.00109 -0.00066 -0.00200 0.02845 1.87685 0.02361 0.01464 0.05176 -0.00589 -0.01337 -0.00168 -0.02591 0.02361 1.80665 0.06782 -0.00584 0.03547 0.00047 0.01049 -0.01100 0.01464 0.06782 1.81941 -0.01346 0.00046 0.03160 0.00968 0.00149 0.05176 -0.00584 -0.01346 0.00190 -0.00041 -0.00068 -0.00922 -0.00109 -0.00589 0.03547 0.00046 -0.00041 0.00105 0.00010 -0.00323 -0.00066 -0.01337 0.00047 0.03160 -0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.74927068562451E+00 0.00000000000000E+00 3.61187032841595E-01 9.03392679361075E+00 -3.22049568161900E+00 2.94987428461144E-01 1.24126015702844E+01 -2.95289258498317E+00 -1.13774256858632E-01 9.03392679361075E+00 3.22049568161900E+00 2.94987428461144E-01 1.24126015702844E+01 2.95289258498317E+00 -1.13774256858632E-01 1.41153302276895E+01 0.00000000000000E+00 -2.42819719228870E-01 1.74973751556642E+01 0.00000000000000E+00 -7.33766786491459E-01 7.88486597318346E+00 2.13653233065637E+00 3.35338262773490E+00 6.88356907705153E+00 0.00000000000000E+00 2.55384675100999E+00 7.88486597318346E+00 -2.13653233065637E+00 3.35338262773490E+00 Reduced coordinates (xred) 1.82674845603477E-01 1.82674845603477E-01 1.20293576743848E-02 7.11928574132083E-01 1.68387263581874E-01 9.82457553497599E-03 8.53964515538469E-01 3.55588096431186E-01 -3.78925904156159E-03 1.68387263581874E-01 7.11928574132083E-01 9.82457553497599E-03 3.55588096431186E-01 8.53964515538469E-01 -3.78925904156159E-03 6.87737959244138E-01 6.87737959244138E-01 -8.08712657820919E-03 8.52520549471789E-01 8.52520549471789E-01 -2.44381506579746E-02 2.03875159288960E-01 5.64469830993054E-01 1.11684627021986E-01 3.35386538820098E-01 3.35386538820098E-01 8.50560325263341E-02 5.64469830993054E-01 2.03875159288960E-01 1.11684627021986E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.52818E-04 1.77012E-04 (free atoms) -2.46365016707324E-04 -0.00000000000000E+00 1.19220995911337E-04 8.53455529065931E-05 -7.28338330310739E-05 -1.97542490431748E-04 6.87376962618272E-06 7.86793151201188E-07 1.42998644486277E-04 8.53455529065931E-05 7.28338330310739E-05 -1.97542490431748E-04 6.87376962618272E-06 -7.86793151201188E-07 1.42998644486277E-04 -2.11369473870945E-05 -0.00000000000000E+00 -2.83650073269434E-04 -4.10381150925518E-05 -0.00000000000000E+00 1.23426226447113E-06 1.95667429051245E-04 1.05747253793303E-04 3.62550294812666E-04 -2.67233423981072E-04 -0.00000000000000E+00 -4.52818082640764E-04 1.95667429051245E-04 -1.05747253793303E-04 3.62550294812666E-04 Reduced forces (fred) 2.52823297058963E-03 2.52823297058963E-03 -3.57966559239730E-03 -1.30737050570713E-03 -4.44285988672376E-04 5.93130472220588E-03 -6.58778363075397E-05 -7.52013739912013E-05 -4.29360049808394E-03 -4.44285988672376E-04 -1.30737050570713E-03 5.93130472220588E-03 -7.52013739912013E-05 -6.58778363075397E-05 -4.29360049808394E-03 2.16910371431327E-04 2.16910371431327E-04 8.51672475810119E-03 4.21138995359469E-04 4.21138995359469E-04 -3.70592958593256E-05 -1.38141199991415E-03 -2.63452217783113E-03 -1.08857404346761E-02 2.74238754504311E-03 2.74238754504311E-03 1.35960725512638E-02 -2.63452217783113E-03 -1.38141199991415E-03 -1.08857404346761E-02 Scale of Primitive Cell (acell) [bohr] 1.18500493673940E+01 1.18500493673940E+01 3.00254629231536E+01 Real space primitive translations (rprimd) [bohr] 1.02621427521632E+01 -5.92502468369699E+00 0.00000000000000E+00 1.02621427521632E+01 5.92502468369699E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00254629231536E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.65130341395588E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18497886634401E+01 1.18497886634401E+01 3.00254629231536E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.85373071645127E-06 0.00000000000000E+00 -2.37180181599045E-07 0.00000000000000E+00 -2.21262880286039E-05 0.00000000000000E+00 -2.37180181599045E-07 0.00000000000000E+00 5.57783875502951E-06 Total energy (etotal) [Ha]= -7.66761884107041E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.73052E-03 Relative =-3.56117E-05 At Broyd/MD step 93, gradients are converged : max grad (force/stress) = 4.5282E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.223E-09; max= 23.873E-07 reduced coordinates (array xred) for 10 atoms 0.182674845603 0.182674845603 0.012029357674 0.711928574132 0.168387263582 0.009824575535 0.853964515538 0.355588096431 -0.003789259042 0.168387263582 0.711928574132 0.009824575535 0.355588096431 0.853964515538 -0.003789259042 0.687737959244 0.687737959244 -0.008087126578 0.852520549472 0.852520549472 -0.024438150658 0.203875159289 0.564469830993 0.111684627022 0.335386538820 0.335386538820 0.085056032526 0.564469830993 0.203875159289 0.111684627022 rms dE/dt= 4.7057E-03; max dE/dt= 1.3668E-02; dE/dt below (all hartree) 1 0.002558769551 0.002558769551 -0.003507532759 2 -0.001276833926 -0.000413749409 0.006003437556 3 -0.000035341256 -0.000044664794 -0.004221467664 4 -0.000413749409 -0.001276833926 0.006003437556 5 -0.000044664794 -0.000035341256 -0.004221467664 6 0.000247446952 0.000247446952 0.008588857592 7 0.000451675575 0.000451675575 0.000035073538 8 -0.001350875420 -0.002603985598 -0.010813607601 9 0.002772924125 0.002772924125 0.013668205385 10 -0.002603985598 -0.001350875420 -0.010813607601 cartesian coordinates (angstrom) at end: 1 1.98402859566709 0.00000000000000 0.19113194581802 2 4.78054816324935 -1.70421291507529 0.15610062396221 3 6.56846585030298 -1.56260345538750 -0.06020674365385 4 4.78054816324935 1.70421291507529 0.15610062396221 5 6.56846585030298 1.56260345538750 -0.06020674365385 6 7.46951104821476 0.00000000000000 -0.12849466121214 7 9.25921214252640 0.00000000000000 -0.38829265983160 8 4.17249136579550 1.13060421479902 1.77453365827895 9 3.64262786933057 0.00000000000000 1.35143749486611 10 4.17249136579550 -1.13060421479902 1.77453365827895 cartesian forces (hartree/bohr) at end: 1 -0.00024636501671 -0.00000000000000 0.00011922099591 2 0.00008534555291 -0.00007283383303 -0.00019754249043 3 0.00000687376963 0.00000078679315 0.00014299864449 4 0.00008534555291 0.00007283383303 -0.00019754249043 5 0.00000687376963 -0.00000078679315 0.00014299864449 6 -0.00002113694739 -0.00000000000000 -0.00028365007327 7 -0.00004103811509 -0.00000000000000 0.00000123426226 8 0.00019566742905 0.00010574725379 0.00036255029481 9 -0.00026723342398 -0.00000000000000 -0.00045281808264 10 0.00019566742905 -0.00010574725379 0.00036255029481 frms,max,avg= 1.7701179E-04 4.5281808E-04 -2.976E-06 0.000E+00 -2.402E-06 h/b cartesian forces (eV/Angstrom) at end: 1 -0.01266859745748 -0.00000000000000 0.00613058958559 2 0.00438864441474 -0.00374526596466 -0.01015804242613 3 0.00035346341609 0.00004045852714 0.00735328533318 4 0.00438864441474 0.00374526596466 -0.01015804242613 5 0.00035346341609 -0.00004045852714 0.00735328533318 6 -0.00108690544423 -0.00000000000000 -0.01458587199214 7 -0.00211026454758 -0.00000000000000 0.00006346831216 8 0.01006162290133 0.00543774196696 0.01864308417022 9 -0.01374169401503 -0.00000000000000 -0.02328484006014 10 0.01006162290133 -0.00543774196696 0.01864308417022 frms,max,avg= 9.1023116E-03 2.3284840E-02 -1.530E-04 0.000E+00 -1.235E-04 e/A length scales= 11.850049367394 11.850049367394 30.025462923154 bohr = 6.270776045891 6.270776045891 15.888790656297 angstroms prteigrs : about to open file AlNandco2relaxNo_EIG Fermi (or HOMO) energy (hartree) = -0.07588 Average Vxc (hartree)= -0.11494 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband= 24, wtk= 0.06250, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.92870 -0.85095 -0.64368 -0.60451 -0.60383 -0.45880 -0.38808 -0.35787 -0.35634 -0.33314 -0.30822 -0.27552 -0.24463 -0.21023 -0.21021 -0.19747 -0.19516 -0.18923 -0.18526 -0.14965 -0.14940 -0.08425 -0.02937 0.02321 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.01322897332645E+01 Hartree energy = 1.73437638464913E+02 XC energy = -2.05102833848924E+01 Ewald energy = 1.07135522301299E+02 PspCore energy = 9.66362287579055E-02 Loc. psp. energy= -3.86128849113575E+02 Spherical terms = 9.16200536498484E+00 >>>>>>>>> Etotal= -7.66750404052478E+01 "Double-counting" decomposition of free energy: Band energy = -1.58040432496749E+01 Ewald energy = 1.07135522301299E+02 PspCore energy = 9.66362287579055E-02 Dble-C XC-energy= -1.70022671797596E+02 Spherical terms = 1.91836810650934E+00 >>>> Etotal (DC)= -7.66761884107041E+01 >Total energy in eV = -2.08643395694821E+03 >Total DC energy in eV = -2.08646519576535E+03 -------------------------------------------------------------------------------- rms coord change= 3.6200E-02 atom, delta coord (reduced): 1 0.024804581746 0.024804581746 0.008516946294 2 0.008388939016 0.035121150530 0.028611431349 3 0.027045897857 0.023386434866 -0.010318703806 4 0.035121150530 0.008388939016 0.028611431349 5 0.023386434866 0.027045897857 -0.010318703806 6 0.016545639255 0.016545639255 -0.006134498655 7 0.013793004740 0.013793004740 -0.040997436517 8 0.015909315589 -0.088311936451 0.009646200615 9 -0.076683027147 -0.076683027147 -0.017262867440 10 -0.088311936451 0.015909315589 0.009646200615 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.85373072E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.21262880E-05 sigma(3 1)= -2.37180182E-07 sigma(3 3)= 5.57783876E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 8.5269E-02 GPa] - sigma(1 1)= 2.31064696E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.50977759E-01 sigma(3 1)= -6.97808069E-03 - sigma(3 3)= 1.64105654E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1850049367E+01 1.1850049367E+01 3.0025462923E+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 -7.6676188411E+01 fcart -2.4636501671E-04 -0.0000000000E+00 1.1922099591E-04 8.5345552907E-05 -7.2833833031E-05 -1.9754249043E-04 6.8737696262E-06 7.8679315120E-07 1.4299864449E-04 8.5345552907E-05 7.2833833031E-05 -1.9754249043E-04 6.8737696262E-06 -7.8679315120E-07 1.4299864449E-04 -2.1136947387E-05 -0.0000000000E+00 -2.8365007327E-04 -4.1038115093E-05 -0.0000000000E+00 1.2342622645E-06 1.9566742905E-04 1.0574725379E-04 3.6255029481E-04 -2.6723342398E-04 -0.0000000000E+00 -4.5281808264E-04 1.9566742905E-04 -1.0574725379E-04 3.6255029481E-04 - 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 4.77212274E+01 P mkmem 7 natom 10 nband 24 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 1.000000 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 7.8537307165E-06 -2.2126288029E-05 5.5778387550E-06 0.0000000000E+00 -2.3718018160E-07 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 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 1.9840285957E+00 0.0000000000E+00 1.9113194582E-01 4.7805481632E+00 -1.7042129151E+00 1.5610062396E-01 6.5684658503E+00 -1.5626034554E+00 -6.0206743654E-02 4.7805481632E+00 1.7042129151E+00 1.5610062396E-01 6.5684658503E+00 1.5626034554E+00 -6.0206743654E-02 7.4695110482E+00 0.0000000000E+00 -1.2849466121E-01 9.2592121425E+00 0.0000000000E+00 -3.8829265983E-01 4.1724913658E+00 1.1306042148E+00 1.7745336583E+00 3.6426278693E+00 0.0000000000E+00 1.3514374949E+00 4.1724913658E+00 -1.1306042148E+00 1.7745336583E+00 xcart 3.7492706856E+00 0.0000000000E+00 3.6118703284E-01 9.0339267936E+00 -3.2204956816E+00 2.9498742846E-01 1.2412601570E+01 -2.9528925850E+00 -1.1377425686E-01 9.0339267936E+00 3.2204956816E+00 2.9498742846E-01 1.2412601570E+01 2.9528925850E+00 -1.1377425686E-01 1.4115330228E+01 0.0000000000E+00 -2.4281971923E-01 1.7497375156E+01 0.0000000000E+00 -7.3376678649E-01 7.8848659732E+00 2.1365323307E+00 3.3533826277E+00 6.8835690771E+00 0.0000000000E+00 2.5538467510E+00 7.8848659732E+00 -2.1365323307E+00 3.3533826277E+00 xred 1.8267484560E-01 1.8267484560E-01 1.2029357674E-02 7.1192857413E-01 1.6838726358E-01 9.8245755350E-03 8.5396451554E-01 3.5558809643E-01 -3.7892590416E-03 1.6838726358E-01 7.1192857413E-01 9.8245755350E-03 3.5558809643E-01 8.5396451554E-01 -3.7892590416E-03 6.8773795924E-01 6.8773795924E-01 -8.0871265782E-03 8.5252054947E-01 8.5252054947E-01 -2.4438150658E-02 2.0387515929E-01 5.6446983099E-01 1.1168462702E-01 3.3538653882E-01 3.3538653882E-01 8.5056032526E-02 5.6446983099E-01 2.0387515929E-01 1.1168462702E-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= 58466.8 wall= 12625.6 ================================================================================ Calculation completed. .Delivered 999 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 58466.8 wall= 12625.6