.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 : Tue 20 Aug 2019. - ( at 01h33 ) - input file -> AlNandco2relaxAl.in - output file -> AlNandco2relaxAl.out - root for input files -> AlNandco2relaxAli - root for output files -> AlNandco2relaxAlo - 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 = 9815 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 = 23618 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 460.440 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 60.546 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 1.1828813828E+01 1.1828813828E+01 2.9971656660E+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 4.73142144E+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 1.7547006972E+00 1.7625141633E-16 6.5722604148E-02 4.5081038057E+00 -1.6232339225E+00 6.6246305770E-02 6.3216856666E+00 -1.5471406583E+00 -5.0865465940E-02 4.5081038057E+00 1.6232339225E+00 6.6246305770E-02 6.3216856666E+00 1.5471406583E+00 -5.0865465940E-02 7.2465949196E+00 0.0000000000E+00 -2.1538537986E-02 9.0210820840E+00 0.0000000000E+00 -2.9244839249E-01 3.8019101462E+00 -1.1139120858E+00 1.7992934144E+00 3.3072649529E+00 0.0000000000E+00 1.3770111002E+00 3.8019101462E+00 1.1139120858E+00 1.7992934144E+00 xcart 3.3159037629E+00 3.3306690739E-16 1.2419772258E-01 8.5190815714E+00 -3.0674675631E+00 1.2518737522E-01 1.1946254608E+01 -2.9236721332E+00 -9.6121800248E-02 8.5190815714E+00 3.0674675631E+00 1.2518737522E-01 1.1946254608E+01 2.9236721332E+00 -9.6121800248E-02 1.3694079794E+01 0.0000000000E+00 -4.0701938096E-02 1.7047374561E+01 0.0000000000E+00 -5.5264736980E-01 7.1845689582E+00 -2.1049887782E+00 3.4001717860E+00 6.2498250099E+00 0.0000000000E+00 2.6021738613E+00 7.1845689582E+00 2.1049887782E+00 3.4001717860E+00 xred 1.6185004830E-01 1.6185004830E-01 4.1438390940E-03 6.7514004362E-01 1.5649673623E-01 4.1768587116E-03 8.3026480218E-01 3.3593423350E-01 -3.2070899963E-03 1.5649673623E-01 6.7514004362E-01 4.1768587116E-03 3.3593423350E-01 8.3026480218E-01 -3.2070899963E-03 6.6841127928E-01 6.6841127928E-01 -1.3580142919E-03 8.3208639135E-01 8.3208639135E-01 -1.8438999755E-02 5.2863485482E-01 1.7272617136E-01 1.1344624105E-01 3.0505543950E-01 3.0505543950E-01 8.6821155428E-02 1.7272617136E-01 5.2863485482E-01 1.1344624105E-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)= 10.2437528 -5.9144069 0.0000000 G(1)= 0.0488102 -0.0845393 0.0000000 R(2)= 10.2437528 5.9144069 0.0000000 G(2)= 0.0488102 0.0845393 0.0000000 R(3)= 0.0000000 0.0000000 29.9716567 G(3)= 0.0000000 0.0000000 0.0333649 Unit cell volume ucvol= 3.6317089E+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)= 2.07487 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 200 ecut(hartree)= 52.920 => boxcut(ratio)= 2.03772 --- 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 23617.875 23617.859 ================================================================================ === [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 -77.029461123167 -7.703E+01 7.982E-02 1.837E+02 1.217E-01 1.217E-01 ETOT 2 -76.769167453346 2.603E-01 8.252E-03 8.131E+01 2.158E-01 1.003E-01 ETOT 3 -76.675788040019 9.338E-02 2.443E-03 5.055E+00 8.114E-02 2.628E-02 ETOT 4 -76.669203373787 6.585E-03 1.470E-03 5.087E-01 2.114E-02 3.168E-02 ETOT 5 -76.668318834771 8.845E-04 3.504E-04 1.046E-01 1.637E-02 1.532E-02 ETOT 6 -76.667831901126 4.869E-04 3.057E-04 4.048E-02 1.933E-03 1.578E-02 ETOT 7 -76.667133098075 6.988E-04 1.676E-04 1.582E-02 2.845E-03 1.520E-02 ETOT 8 -76.666889469594 2.436E-04 1.275E-04 8.268E-03 1.610E-03 1.427E-02 ETOT 9 -76.666671651054 2.178E-04 1.048E-04 3.823E-03 1.945E-03 1.374E-02 ETOT 10 -76.666652322005 1.933E-05 5.813E-05 3.186E-03 9.253E-04 1.359E-02 ETOT 11 -76.666671366612 -1.904E-05 4.697E-05 1.204E-03 7.930E-04 1.398E-02 ETOT 12 -76.666721299761 -4.993E-05 2.280E-05 7.038E-04 3.641E-04 1.408E-02 ETOT 13 -76.666769394378 -4.809E-05 1.940E-05 3.352E-04 4.520E-04 1.401E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 4.520E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.81047370E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.92516813E-05 sigma(3 1)= -1.66991630E-05 sigma(3 3)= 7.19452384E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87513907 2 1.90363 0.84361370 3 1.20000 2.59220350 4 1.90363 0.84361370 5 1.20000 2.59220350 6 1.90363 0.91527988 7 1.20000 2.59914246 8 1.41465 4.66229792 9 1.50737 2.71868982 10 1.41465 4.66229792 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.627617854147939 Compensation charge over fine fft grid = 1.627573623463023 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33800 0.04295 0.00000 -0.00011 0.00018 0.00000 -0.00215 0.00262 0.04295 38.77196 0.00000 -0.00011 -0.00006 0.00000 0.04226 -0.04799 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01039 0.00000 0.00000 -0.00011 -0.00011 0.00000 0.07302 -0.00002 0.00000 -0.01066 0.00010 0.00018 -0.00006 0.00000 -0.00002 0.07298 0.00000 0.00010 -0.01048 0.00000 0.00000 -0.01039 0.00000 0.00000 19.55209 0.00000 0.00000 -0.00215 0.04226 0.00000 -0.01066 0.00010 0.00000 19.46074 0.03271 0.00262 -0.04799 0.00000 0.00010 -0.01048 0.00000 0.03271 19.50145 Atom # 10 0.64754 -1.86573 0.00233 0.00181 0.00087 -0.01658 -0.01287 -0.00620 -1.86573 5.44555 -0.00631 -0.00491 -0.00236 0.04507 0.03511 0.01689 0.00233 -0.00631 -0.36503 -0.00099 -0.00152 1.26952 0.00528 0.00815 0.00181 -0.00491 -0.00099 -0.36372 0.00038 0.00528 1.26267 -0.00221 0.00087 -0.00236 -0.00152 0.00038 -0.36324 0.00815 -0.00221 1.26010 -0.01658 0.04507 1.26952 0.00528 0.00815 -1.87625 -0.02703 -0.04188 -0.01287 0.03511 0.00528 1.26267 -0.00221 -0.02703 -1.84200 0.01212 -0.00620 0.01689 0.00815 -0.00221 1.26010 -0.04188 0.01212 -1.82884 Augmentation waves occupancies Rhoij: Atom # 1 1.18756 -0.00146 0.00000 0.05524 -0.05019 0.00000 -0.00016 0.00025 -0.00146 0.00000 0.00000 -0.00010 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18918 0.00000 0.00000 -0.00170 0.00000 0.00000 0.05524 -0.00010 0.00000 0.63055 0.20316 0.00000 -0.00060 -0.00031 -0.05019 0.00025 0.00000 0.20316 0.87428 0.00000 -0.00032 -0.00112 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00060 -0.00032 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00031 -0.00112 0.00000 0.00000 0.00000 Atom # 10 2.00789 0.03231 -0.01015 0.00213 0.00246 -0.01196 -0.00851 -0.00401 0.03231 0.00243 -0.03253 -0.02462 -0.01184 -0.00167 -0.00109 -0.00070 -0.01015 -0.03253 1.91034 -0.00579 -0.00532 0.05254 0.00772 0.01347 0.00213 -0.02462 -0.00579 1.78316 0.09367 0.00777 0.03449 0.00036 0.00246 -0.01184 -0.00532 0.09367 1.79000 0.01358 0.00032 0.03123 -0.01196 -0.00167 0.05254 0.00777 0.01358 0.00197 0.00048 0.00068 -0.00851 -0.00109 0.00772 0.03449 0.00032 0.00048 0.00102 0.00012 -0.00401 -0.00070 0.01347 0.00036 0.03123 0.00068 0.00012 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.31590376290000E+00 3.33066907387547E-16 1.24197722580000E-01 8.51908157140000E+00 -3.06746756310000E+00 1.25187375220000E-01 1.19462546080000E+01 -2.92367213320000E+00 -9.61218002480000E-02 8.51908157140000E+00 3.06746756310000E+00 1.25187375220000E-01 1.19462546080000E+01 2.92367213320000E+00 -9.61218002480000E-02 1.36940797940000E+01 0.00000000000000E+00 -4.07019380960000E-02 1.70473745610000E+01 0.00000000000000E+00 -5.52647369800000E-01 7.18456895820000E+00 -2.10498877820000E+00 3.40017178600000E+00 6.24982500990000E+00 0.00000000000000E+00 2.60217386130000E+00 7.18456895820000E+00 2.10498877820000E+00 3.40017178600000E+00 Reduced coordinates (xred) 1.61850048303438E-01 1.61850048303438E-01 4.14383909401156E-03 6.75140043616700E-01 1.56496736231306E-01 4.17685871155312E-03 8.30264802179526E-01 3.35934233499956E-01 -3.20708999633923E-03 1.56496736231306E-01 6.75140043616700E-01 4.17685871155312E-03 3.35934233499956E-01 8.30264802179526E-01 -3.20708999633923E-03 6.68411279280207E-01 6.68411279280207E-01 -1.35801429189333E-03 8.32086391352808E-01 8.32086391352808E-01 -1.84389997546435E-02 5.28634854817240E-01 1.72726171358671E-01 1.13446241046056E-01 3.05055439502771E-01 3.05055439502771E-01 8.68211554275826E-02 1.72726171358671E-01 5.28634854817240E-01 1.13446241046056E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.40097E-02 6.94863E-03 (free atoms) -8.42325751911622E-03 -0.00000000000000E+00 3.92244224194132E-03 2.93767856870056E-03 -5.13821057002423E-03 1.40096531159488E-02 -5.30648535381701E-03 8.36183493200621E-04 -2.44231227210998E-04 2.93767856870056E-03 5.13821057002423E-03 1.40096531159488E-02 -5.30648535381701E-03 -8.36183493200621E-04 -2.44231227210998E-04 -3.45233205420387E-03 -0.00000000000000E+00 -6.75994571303415E-03 -1.59072081445796E-03 -0.00000000000000E+00 -7.86902225838843E-03 7.61035215058433E-03 -1.35431245609892E-02 -1.03294000697123E-02 2.98321965684230E-03 -0.00000000000000E+00 3.83448209143035E-03 7.61035215058433E-03 1.35431245609892E-02 -1.03294000697123E-02 Reduced forces (fred) 8.62857675863907E-02 8.62857675863907E-02 -1.17562092144146E-01 -6.04823211112646E-02 2.96615130613818E-04 -4.19892513116915E-01 5.93038535024730E-02 4.94127946353562E-02 7.32001448761847E-03 2.96615130613818E-04 -6.04823211112646E-02 -4.19892513116915E-01 4.94127946353562E-02 5.93038535024730E-02 7.32001448761847E-03 3.53648360606381E-02 3.53648360606381E-02 2.02606771951299E-01 1.62949507574304E-02 1.62949507574304E-02 2.35847633378316E-01 -1.58058115502319E-01 2.14098357903719E-03 3.09589232393197E-01 -3.05593646383561E-02 -3.05593646383561E-02 -1.14925780713269E-01 2.14098357903719E-03 -1.58058115502319E-01 3.09589232393197E-01 Scale of Primitive Cell (acell) [bohr] 1.18288138280000E+01 1.18288138280000E+01 2.99716566600000E+01 Real space primitive translations (rprimd) [bohr] 1.02437527750480E+01 -5.91440691400000E+00 0.00000000000000E+00 1.02437527750480E+01 5.91440691400000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99716566600000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63170893083396E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18285535912331E+01 1.18285535912331E+01 2.99716566600000E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.81047370056037E-05 0.00000000000000E+00 -1.66991630329957E-05 0.00000000000000E+00 1.92516813364077E-05 0.00000000000000E+00 -1.66991630329957E-05 0.00000000000000E+00 7.19452383771560E-05 Total energy (etotal) [Ha]= -7.66667693943785E+01 --- Iteration: ( 2/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.669610763684 -7.667E+01 4.614E-05 4.731E-01 4.009E-02 5.410E-02 ETOT 2 -76.668360831546 1.250E-03 3.409E-05 4.040E-02 3.394E-02 2.110E-02 ETOT 3 -76.668274468485 8.636E-05 6.603E-06 5.786E-03 4.913E-03 1.747E-02 ETOT 4 -76.668249990957 2.448E-05 7.177E-06 9.492E-04 2.535E-03 1.493E-02 ETOT 5 -76.668247524655 2.466E-06 4.165E-06 6.445E-04 8.032E-04 1.433E-02 ETOT 6 -76.668244956179 2.568E-06 5.631E-06 2.537E-04 2.333E-04 1.415E-02 ETOT 7 -76.668245760451 -8.043E-07 3.412E-06 9.005E-05 2.882E-04 1.386E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 2.882E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.35791777E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.84427167E-05 sigma(3 1)= -1.50710050E-05 sigma(3 3)= 2.95738292E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87404157 2 1.90363 0.84815724 3 1.20000 2.59051844 4 1.90363 0.84815724 5 1.20000 2.59051844 6 1.90363 0.91441253 7 1.20000 2.59444131 8 1.41465 4.66303825 9 1.50737 2.70614082 10 1.41465 4.66303825 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.626938999785407 Compensation charge over fine fft grid = 1.627045729648001 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04200 0.00000 -0.00011 0.00018 0.00000 -0.00211 0.00262 0.04200 38.78105 0.00000 -0.00010 -0.00004 0.00000 0.04111 -0.04816 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01177 0.00000 0.00000 -0.00011 -0.00010 0.00000 0.07302 -0.00002 0.00000 -0.01203 0.00011 0.00018 -0.00004 0.00000 -0.00002 0.07298 0.00000 0.00011 -0.01185 0.00000 0.00000 -0.01177 0.00000 0.00000 19.59920 0.00000 0.00000 -0.00211 0.04111 0.00000 -0.01203 0.00011 0.00000 19.50740 0.03258 0.00262 -0.04816 0.00000 0.00011 -0.01185 0.00000 0.03258 19.54803 Atom # 10 0.64729 -1.86494 0.00232 0.00179 0.00085 -0.01646 -0.01276 -0.00602 -1.86494 5.44293 -0.00627 -0.00486 -0.00230 0.04479 0.03479 0.01641 0.00232 -0.00627 -0.36459 -0.00095 -0.00151 1.26716 0.00510 0.00811 0.00179 -0.00486 -0.00095 -0.36326 0.00040 0.00510 1.26018 -0.00230 0.00085 -0.00230 -0.00151 0.00040 -0.36277 0.00811 -0.00230 1.25758 -0.01646 0.04479 1.26716 0.00510 0.00811 -1.86392 -0.02614 -0.04170 -0.01276 0.03479 0.00510 1.26018 -0.00230 -0.02614 -1.82889 0.01257 -0.00602 0.01641 0.00811 -0.00230 1.25758 -0.04170 0.01257 -1.81557 Augmentation waves occupancies Rhoij: Atom # 1 1.18703 -0.00146 0.00000 0.05315 -0.05137 0.00000 -0.00016 0.00025 -0.00146 0.00000 0.00000 -0.00010 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19034 0.00000 0.00000 -0.00170 0.00000 0.00000 0.05315 -0.00010 0.00000 0.62869 0.20183 0.00000 -0.00060 -0.00031 -0.05137 0.00026 0.00000 0.20183 0.87206 0.00000 -0.00031 -0.00112 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00060 -0.00031 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00031 -0.00112 0.00000 0.00000 0.00000 Atom # 10 2.00699 0.03222 -0.00717 0.00135 0.00324 -0.01173 -0.00848 -0.00384 0.03222 0.00242 -0.03242 -0.02437 -0.01149 -0.00166 -0.00108 -0.00069 -0.00717 -0.03242 1.90342 -0.00838 -0.00653 0.05253 0.00737 0.01339 0.00135 -0.02437 -0.00838 1.78488 0.09177 0.00738 0.03437 0.00017 0.00324 -0.01149 -0.00653 0.09177 1.79252 0.01349 0.00014 0.03114 -0.01173 -0.00166 0.05253 0.00738 0.01349 0.00197 0.00047 0.00068 -0.00848 -0.00108 0.00737 0.03437 0.00014 0.00047 0.00101 0.00011 -0.00384 -0.00069 0.01339 0.00017 0.03114 0.00068 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30695361825681E+00 3.33066907387547E-16 1.28099755067426E-01 8.52066167818359E+00 -3.07211630247983E+00 1.39174854018724E-01 1.19390459098274E+01 -2.92237033709769E+00 -9.63506802067455E-02 8.52066167818359E+00 3.07211630247983E+00 1.39174854018724E-01 1.19390459098274E+01 2.92237033709769E+00 -9.63506802067455E-02 1.36884465223096E+01 0.00000000000000E+00 -4.74543230523124E-02 1.70430684185797E+01 0.00000000000000E+00 -5.60427100868515E-01 7.19103358427103E+00 -2.11819441711907E+00 3.38930237842219E+00 6.25181214684673E+00 0.00000000000000E+00 2.60559320194490E+00 7.19103358427103E+00 2.11819441711907E+00 3.38930237842219E+00 Reduced coordinates (xred) 1.61438907108210E-01 1.61438907108210E-01 4.27471081346430E-03 6.75717813284513E-01 1.56205744137418E-01 4.64428876638375E-03 8.29935100979567E-01 3.35745913085147E-01 -3.21523873599622E-03 1.56205744137418E-01 6.75717813284513E-01 4.64428876638375E-03 3.35745913085147E-01 8.29935100979567E-01 -3.21523873599622E-03 6.68242770134681E-01 6.68242770134681E-01 -1.58355890524986E-03 8.32008747892965E-01 8.32008747892965E-01 -1.87015485469127E-02 5.30151244590229E-01 1.71952707768860E-01 1.13101602103108E-01 3.05201051161035E-01 3.05201051161035E-01 8.69490923693048E-02 1.71952707768860E-01 5.30151244590229E-01 1.13101602103108E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38569E-02 6.03850E-03 (free atoms) -6.88324558496460E-03 -0.00000000000000E+00 5.55898978045674E-03 1.62534312260634E-03 -5.48927497451196E-03 1.38568502722005E-02 -4.19225633077356E-03 8.90469793679564E-04 -1.53144133263471E-03 1.62534312260634E-03 5.48927497451196E-03 1.38568502722005E-02 -4.19225633077356E-03 -8.90469793679564E-04 -1.53144133263471E-03 -2.98210919462116E-03 -0.00000000000000E+00 -5.37466585306587E-03 -1.54753304955961E-03 -0.00000000000000E+00 -8.98072822252689E-03 6.76250119568089E-03 -8.12158869683963E-03 -9.10352671901538E-03 3.02171185411803E-03 -0.00000000000000E+00 2.35263985403519E-03 6.76250119568089E-03 8.12158869683963E-03 -9.10352671901538E-03 Reduced forces (fred) 7.04990336601186E-02 7.04990336601186E-02 -1.66585591487470E-01 -4.91075948170899E-02 1.58136731937904E-02 -4.15246598736896E-01 4.82033580282751E-02 3.76718345758169E-02 4.58925218970902E-02 1.58136731937904E-02 -4.91075948170899E-02 -4.15246598736896E-01 3.76718345758169E-02 4.82033580282751E-02 4.58925218970902E-02 3.05431229925857E-02 3.05431229925857E-02 1.61061978082449E-01 1.58500206340684E-02 1.58500206340684E-02 2.69124424045071E-01 -1.17289083408551E-01 -2.12356266387813E-02 2.72804312114522E-01 -3.09487382202333E-02 -3.09487382202333E-02 -7.05012811894837E-02 -2.12356266387813E-02 -1.17289083408551E-01 2.72804312114522E-01 Scale of Primitive Cell (acell) [bohr] 1.18269294783602E+01 1.18269294783602E+01 2.99668821254394E+01 Real space primitive translations (rprimd) [bohr] 1.02421209282599E+01 -5.91346473918009E+00 0.00000000000000E+00 1.02421209282599E+01 5.91346473918009E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99668821254394E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62997359555689E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266692830495E+01 1.18266692830495E+01 2.99668821254394E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.35791776775080E-05 0.00000000000000E+00 -1.50710049953489E-05 0.00000000000000E+00 -1.84427167270134E-05 0.00000000000000E+00 -1.50710049953489E-05 0.00000000000000E+00 2.95738291971657E-05 Total energy (etotal) [Ha]= -7.66682457604513E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.47637E-03 Relative =-1.92567E-05 --- Iteration: ( 3/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.730962868351 -7.673E+01 5.309E-03 2.038E+01 3.380E-01 3.519E-01 ETOT 2 -76.677798269576 5.316E-02 5.348E-05 2.804E+00 3.086E-01 5.136E-02 ETOT 3 -76.673463029184 4.335E-03 3.132E-04 4.318E-01 2.469E-02 5.164E-02 ETOT 4 -76.671969009665 1.494E-03 7.210E-05 8.466E-02 3.018E-02 2.146E-02 ETOT 5 -76.671764866178 2.041E-04 1.265E-05 2.302E-02 9.601E-03 1.517E-02 ETOT 6 -76.671508029248 2.568E-04 9.149E-06 1.188E-02 2.707E-03 1.520E-02 ETOT 7 -76.671378860952 1.292E-04 5.381E-06 3.181E-03 1.639E-03 1.466E-02 ETOT 8 -76.671345724822 3.314E-05 4.300E-06 1.737E-03 7.688E-04 1.455E-02 ETOT 9 -76.671339858626 5.866E-06 2.108E-06 8.973E-04 2.043E-03 1.419E-02 ETOT 10 -76.671362411387 -2.255E-05 4.324E-06 6.552E-04 7.353E-04 1.420E-02 ETOT 11 -76.671436260921 -7.385E-05 1.526E-06 3.017E-04 9.141E-04 1.405E-02 ETOT 12 -76.671492988283 -5.673E-05 4.856E-06 1.787E-04 4.776E-04 1.403E-02 ETOT 13 -76.671541127137 -4.814E-05 1.126E-06 1.055E-04 2.866E-04 1.398E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 2.866E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.45739286E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.86608838E-06 sigma(3 1)= -3.59659235E-06 sigma(3 3)= 1.45180313E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86825645 2 1.90363 0.88069117 3 1.20000 2.59733757 4 1.90363 0.88069117 5 1.20000 2.59733757 6 1.90363 0.91197572 7 1.20000 2.58929297 8 1.41465 4.65936465 9 1.50737 2.63669367 10 1.41465 4.65936465 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629324399609219 Compensation charge over fine fft grid = 1.629399980663523 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04179 0.00000 -0.00011 0.00015 0.00000 -0.00184 0.00256 0.04179 38.78647 0.00000 -0.00003 0.00006 0.00000 0.03502 -0.04830 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01207 0.00000 0.00000 -0.00011 -0.00003 0.00000 0.07301 -0.00003 0.00000 -0.01228 0.00014 0.00015 0.00006 0.00000 -0.00003 0.07298 0.00000 0.00014 -0.01214 0.00000 0.00000 -0.01207 0.00000 0.00000 19.61347 0.00000 0.00000 -0.00184 0.03502 0.00000 -0.01228 0.00014 0.00000 19.51954 0.03236 0.00256 -0.04830 0.00000 0.00014 -0.01214 0.00000 0.03236 19.55988 Atom # 10 0.64750 -1.86561 0.00222 0.00175 0.00071 -0.01579 -0.01241 -0.00501 -1.86561 5.44516 -0.00603 -0.00472 -0.00192 0.04315 0.03375 0.01371 0.00222 -0.00603 -0.36523 -0.00075 -0.00148 1.27063 0.00406 0.00796 0.00175 -0.00472 -0.00075 -0.36381 0.00048 0.00406 1.26311 -0.00269 0.00071 -0.00192 -0.00148 0.00048 -0.36324 0.00796 -0.00269 1.26005 -0.01579 0.04315 1.27063 0.00406 0.00796 -1.88238 -0.02091 -0.04094 -0.01241 0.03375 0.00406 1.26311 -0.00269 -0.02091 -1.84407 0.01440 -0.00501 0.01371 0.00796 -0.00269 1.26005 -0.04094 0.01440 -1.82840 Augmentation waves occupancies Rhoij: Atom # 1 1.18520 -0.00144 0.00000 0.04234 -0.05531 0.00000 -0.00013 0.00026 -0.00144 0.00000 0.00000 -0.00007 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19418 0.00000 0.00000 -0.00170 0.00000 0.00000 0.04234 -0.00007 0.00000 0.61968 0.19723 0.00000 -0.00058 -0.00030 -0.05531 0.00029 0.00000 0.19723 0.86211 0.00000 -0.00031 -0.00110 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00058 -0.00031 0.00000 0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00030 -0.00110 0.00000 0.00000 0.00000 Atom # 10 2.00451 0.03266 0.00706 -0.00553 0.00720 -0.01050 -0.00853 -0.00293 0.03266 0.00236 -0.03152 -0.02325 -0.00957 -0.00158 -0.00102 -0.00064 0.00706 -0.03152 1.87236 -0.01973 -0.01110 0.05278 0.00544 0.01303 -0.00553 -0.02325 -0.01973 1.80435 0.07748 0.00530 0.03434 -0.00073 0.00720 -0.00957 -0.01110 0.07748 1.81460 0.01307 -0.00075 0.03120 -0.01050 -0.00158 0.05278 0.00530 0.01307 0.00196 0.00038 0.00068 -0.00853 -0.00102 0.00544 0.03434 -0.00075 0.00038 0.00099 0.00006 -0.00293 -0.00064 0.01303 -0.00073 0.03120 0.00068 0.00006 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.25619964841056E+00 3.33066907387547E-16 1.63458975052599E-01 8.53011747103606E+00 -3.10771485799990E+00 2.33901504320706E-01 1.19036076738130E+01 -2.91512482451084E+00 -1.04779138495726E-01 8.53011747103606E+00 3.10771485799990E+00 2.33901504320706E-01 1.19036076738130E+01 2.91512482451084E+00 -1.04779138495726E-01 1.36615061734706E+01 0.00000000000000E+00 -8.62384135439881E-02 1.70251353688772E+01 0.00000000000000E+00 -6.19756248875115E-01 7.23539805628792E+00 -2.18104248836375E+00 3.32384635414992E+00 6.26969095409463E+00 0.00000000000000E+00 2.62280843849272E+00 7.23539805628792E+00 2.18104248836375E+00 3.32384635414992E+00 Reduced coordinates (xred) 1.59029382185961E-01 1.59029382185961E-01 5.45699371288747E-03 6.79480707894853E-01 1.53723307746324E-01 7.80868127982746E-03 8.27947426744566E-01 3.34772049055747E-01 -3.49799758519808E-03 1.53723307746324E-01 6.79480707894853E-01 7.80868127982746E-03 3.34772049055747E-01 8.27947426744566E-01 -3.49799758519808E-03 6.67213660426873E-01 6.67213660426873E-01 -2.87902502978193E-03 8.31489789229137E-01 8.31489789229137E-01 -2.06902432402132E-02 5.37861615928870E-01 1.68876917946119E-01 1.10964898999051E-01 3.06205142984175E-01 3.06205142984175E-01 8.75611091673450E-02 1.68876917946119E-01 5.37861615928870E-01 1.10964898999051E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.39778E-02 5.51224E-03 (free atoms) 6.49307682660006E-04 -0.00000000000000E+00 8.79928942625008E-03 -3.47157335830957E-03 -9.21480271091660E-03 2.28552108617970E-03 1.42053093590056E-03 3.63266157701127E-04 -1.04812131394831E-03 -3.47157335830957E-03 9.21480271091660E-03 2.28552108617970E-03 1.42053093590056E-03 -3.63266157701127E-04 -1.04812131394831E-03 3.07003276685163E-04 -0.00000000000000E+00 -5.61577214793915E-03 -8.42746362457683E-04 -0.00000000000000E+00 -5.38739017199091E-03 3.09445389805342E-03 1.39778406020995E-02 4.85404170139601E-03 -2.20038754817629E-03 -0.00000000000000E+00 -9.97901005357484E-03 3.09445389805342E-03 -1.39778406020995E-02 4.85404170139601E-03 Reduced forces (fred) -6.64743652690377E-03 -6.64743652690377E-03 -2.63574214390097E-01 -1.89270184145919E-02 9.00090775496808E-02 -6.84605762557054E-02 -1.23957711071604E-02 -1.66902523084802E-02 3.13954614432056E-02 9.00090775496808E-02 -1.89270184145919E-02 -6.84605762557054E-02 -1.66902523084802E-02 -1.23957711071604E-02 3.13954614432056E-02 -3.14301655411754E-03 -3.14301655411754E-03 1.68215029689919E-01 8.62780943814873E-03 8.62780943814873E-03 1.61374068224117E-01 5.09418460626306E-02 -1.14302211023879E-01 -1.45398130017807E-01 2.25269728846722E-02 2.25269728846722E-02 2.98911606136674E-01 -1.14302211023879E-01 5.09418460626306E-02 -1.45398130017807E-01 Scale of Primitive Cell (acell) [bohr] 1.18218587398749E+01 1.18218587398749E+01 2.99540339704932E+01 Real space primitive translations (rprimd) [bohr] 1.02377296687317E+01 -5.91092936993747E+00 0.00000000000000E+00 1.02377296687317E+01 5.91092936993747E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99540339704932E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62530659651560E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18215986561217E+01 1.18215986561217E+01 2.99540339704932E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.45739285990745E-05 0.00000000000000E+00 -3.59659235011092E-06 0.00000000000000E+00 1.86608838162308E-06 0.00000000000000E+00 -3.59659235011092E-06 0.00000000000000E+00 1.45180312712363E-05 Total energy (etotal) [Ha]= -7.66715411271369E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.29537E-03 Relative =-4.29812E-05 --- Iteration: ( 4/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.673130568417 -7.667E+01 1.784E-02 2.946E-01 3.539E-02 4.937E-02 ETOT 2 -76.672406100086 7.245E-04 3.087E-06 2.648E-02 3.145E-02 1.792E-02 ETOT 3 -76.672355800376 5.030E-05 3.437E-06 5.284E-03 6.329E-03 1.190E-02 ETOT 4 -76.672346491659 9.309E-06 2.384E-06 9.700E-04 1.624E-03 1.147E-02 ETOT 5 -76.672346827043 -3.354E-07 1.581E-06 1.951E-04 7.731E-04 1.131E-02 ETOT 6 -76.672347306459 -4.794E-07 1.770E-06 9.205E-05 2.048E-04 1.111E-02 ETOT 7 -76.672348190668 -8.842E-07 1.127E-06 2.271E-05 1.737E-04 1.101E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 1.737E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.91061447E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.61423973E-05 sigma(3 1)= -4.34438305E-06 sigma(3 3)= 2.79928793E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87279906 2 1.90363 0.88122100 3 1.20000 2.59658939 4 1.90363 0.88122100 5 1.20000 2.59658939 6 1.90363 0.91186739 7 1.20000 2.59314889 8 1.41465 4.66098778 9 1.50737 2.63830761 10 1.41465 4.66098778 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630804762585606 Compensation charge over fine fft grid = 1.630754864748563 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04142 0.00000 -0.00011 0.00015 0.00000 -0.00182 0.00252 0.04142 38.78853 0.00000 -0.00004 0.00005 0.00000 0.03488 -0.04737 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00011 -0.00004 0.00000 0.07301 -0.00003 0.00000 -0.01283 0.00015 0.00015 0.00005 0.00000 -0.00003 0.07298 0.00000 0.00015 -0.01269 0.00000 0.00000 -0.01261 0.00000 0.00000 19.63028 0.00000 0.00000 -0.00182 0.03488 0.00000 -0.01283 0.00015 0.00000 19.53693 0.03281 0.00252 -0.04737 0.00000 0.00015 -0.01269 0.00000 0.03281 19.57720 Atom # 10 0.64733 -1.86508 0.00221 0.00177 0.00072 -0.01569 -0.01255 -0.00514 -1.86508 5.44342 -0.00599 -0.00478 -0.00197 0.04287 0.03414 0.01406 0.00221 -0.00599 -0.36496 -0.00076 -0.00149 1.26920 0.00412 0.00804 0.00177 -0.00478 -0.00076 -0.36358 0.00046 0.00412 1.26183 -0.00260 0.00072 -0.00197 -0.00149 0.00046 -0.36300 0.00804 -0.00260 1.25875 -0.01569 0.04287 1.26920 0.00412 0.00804 -1.87470 -0.02122 -0.04136 -0.01255 0.03414 0.00412 1.26183 -0.00260 -0.02122 -1.83723 0.01397 -0.00514 0.01406 0.00804 -0.00260 1.25875 -0.04136 0.01397 -1.82143 Augmentation waves occupancies Rhoij: Atom # 1 1.18501 -0.00145 0.00000 0.04285 -0.05407 0.00000 -0.00013 0.00026 -0.00145 0.00000 0.00000 -0.00007 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19438 0.00000 0.00000 -0.00170 0.00000 0.00000 0.04285 -0.00007 0.00000 0.62294 0.20040 0.00000 -0.00059 -0.00031 -0.05407 0.00028 0.00000 0.20040 0.86524 0.00000 -0.00031 -0.00111 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00059 -0.00031 0.00000 0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00031 -0.00111 0.00000 0.00000 0.00000 Atom # 10 2.00473 0.03283 0.00555 -0.00529 0.00722 -0.01051 -0.00861 -0.00302 0.03283 0.00237 -0.03127 -0.02353 -0.00983 -0.00157 -0.00103 -0.00065 0.00555 -0.03127 1.87606 -0.01962 -0.01095 0.05274 0.00555 0.01316 -0.00529 -0.02353 -0.01962 1.80453 0.07720 0.00543 0.03451 -0.00060 0.00722 -0.00983 -0.01095 0.07720 1.81551 0.01321 -0.00061 0.03138 -0.01051 -0.00157 0.05274 0.00543 0.01321 0.00196 0.00039 0.00068 -0.00861 -0.00103 0.00555 0.03451 -0.00061 0.00039 0.00100 0.00007 -0.00302 -0.00065 0.01316 -0.00060 0.03138 0.00068 0.00007 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.25446558621079E+00 3.33066907387547E-16 1.72130820888545E-01 8.52699339477328E+00 -3.11704300887112E+00 2.38911739854175E-01 1.19025571010364E+01 -2.91436715041898E+00 -1.05520762564665E-01 8.52699339477328E+00 3.11704300887112E+00 2.38911739854175E-01 1.19025571010364E+01 2.91436715041898E+00 -1.05520762564665E-01 1.36597749300462E+01 0.00000000000000E+00 -9.31723980840777E-02 1.70225012098695E+01 0.00000000000000E+00 -6.26110340571766E-01 7.23939165368634E+00 -2.17169786630776E+00 3.32572537122893E+00 6.26767298718481E+00 0.00000000000000E+00 2.61433194177629E+00 7.23939165368634E+00 2.17169786630776E+00 3.32572537122893E+00 Reduced coordinates (xred) 1.58958799003986E-01 1.58958799003986E-01 5.74700883190366E-03 6.80177552368397E-01 1.52795231176218E-01 7.97665329137335E-03 8.27905498367665E-01 3.34814543825193E-01 -3.52306897322589E-03 1.52795231176218E-01 6.80177552368397E-01 7.97665329137335E-03 3.34814543825193E-01 8.27905498367665E-01 -3.52306897322589E-03 6.67188317106472E-01 6.67188317106472E-01 -3.11078859622444E-03 8.31434924317400E-01 8.31434924317400E-01 -2.09042264391571E-02 5.37313889436700E-01 1.69877489489084E-01 1.11037482899790E-01 3.06133755051510E-01 3.06133755051510E-01 8.72858717651999E-02 1.69877489489084E-01 5.37313889436700E-01 1.11037482899790E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10052E-02 4.65903E-03 (free atoms) 3.47675837807228E-04 -0.00000000000000E+00 7.67106496361818E-03 -2.32987182247306E-03 -7.55924865646991E-03 2.04134369403065E-03 7.01584483620841E-04 -3.62382615861120E-05 -5.41003072270616E-04 -2.32987182247306E-03 7.55924865646991E-03 2.04134369403065E-03 7.01584483620841E-04 3.62382615861120E-05 -5.41003072270616E-04 -2.72115119737804E-04 -0.00000000000000E+00 -5.73588558341413E-03 -1.41874195898225E-03 -0.00000000000000E+00 -5.15859483211379E-03 3.24595622208401E-03 1.10052063775254E-02 4.70540486439789E-03 -1.89215652555077E-03 -0.00000000000000E+00 -9.18807552040610E-03 3.24595622208401E-03 -1.10052063775254E-02 4.70540486439789E-03 Reduced forces (fred) -3.55909536430335E-03 -3.55909536430335E-03 -2.29758949028720E-01 -2.08277385211596E-02 6.85287007455323E-02 -6.11410519883889E-02 -7.39617766498413E-03 -6.96781207367918E-03 1.62037862924807E-02 6.85287007455323E-02 -2.08277385211596E-02 -6.11410519883889E-02 -6.96781207367918E-03 -7.39617766498413E-03 1.62037862924807E-02 2.78559380865764E-03 2.78559380865764E-03 1.71797664293619E-01 1.45234076696353E-02 1.45234076696353E-02 1.54507012091893E-01 3.18169514745819E-02 -9.82734979841862E-02 -1.40933349088568E-01 1.93696679099052E-02 1.93696679099052E-02 2.75195502212161E-01 -9.82734979841862E-02 3.18169514745819E-02 -1.40933349088568E-01 Scale of Primitive Cell (acell) [bohr] 1.18208096237464E+01 1.18208096237464E+01 2.99513757370594E+01 Real space primitive translations (rprimd) [bohr] 1.02368211341644E+01 -5.91040481187322E+00 0.00000000000000E+00 1.02368211341644E+01 5.91040481187322E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99513757370594E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62434151221126E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18205495630740E+01 1.18205495630740E+01 2.99513757370594E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.91061447367680E-06 0.00000000000000E+00 -4.34438305241440E-06 0.00000000000000E+00 -1.61423973136264E-05 0.00000000000000E+00 -4.34438305241440E-06 0.00000000000000E+00 2.79928792651857E-06 Total energy (etotal) [Ha]= -7.66723481906678E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.07064E-04 Relative =-1.05262E-05 --- Iteration: ( 5/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.701082796295 -7.670E+01 5.347E-04 9.498E+00 1.920E-01 2.030E-01 ETOT 2 -76.676296285508 2.479E-02 2.191E-05 5.043E-01 1.663E-01 4.734E-02 ETOT 3 -76.674710765252 1.586E-03 6.594E-05 1.048E-01 3.474E-02 1.367E-02 ETOT 4 -76.674485753956 2.250E-04 1.189E-05 1.884E-02 5.235E-03 9.465E-03 ETOT 5 -76.674463556335 2.220E-05 3.812E-06 8.340E-03 3.697E-03 9.204E-03 ETOT 6 -76.674435491616 2.806E-05 6.276E-06 3.251E-03 1.583E-03 7.621E-03 ETOT 7 -76.674434470046 1.022E-06 1.983E-06 6.853E-04 1.405E-03 6.258E-03 ETOT 8 -76.674446131571 -1.166E-05 2.774E-06 3.678E-04 7.296E-04 5.874E-03 ETOT 9 -76.674468839960 -2.271E-05 1.013E-06 1.389E-04 5.959E-04 5.385E-03 ETOT 10 -76.674487718817 -1.888E-05 1.054E-06 8.394E-05 2.779E-04 5.216E-03 ETOT 11 -76.674502165187 -1.445E-05 6.138E-07 5.613E-05 1.942E-04 5.120E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 1.942E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05651557E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.81294594E-05 sigma(3 1)= -6.51467515E-06 sigma(3 3)= 1.53694005E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88401104 2 1.90363 0.89068011 3 1.20000 2.59907777 4 1.90363 0.89068011 5 1.20000 2.59907777 6 1.90363 0.91497068 7 1.20000 2.60001114 8 1.41465 4.66787835 9 1.50737 2.64783743 10 1.41465 4.66787835 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635881014995431 Compensation charge over fine fft grid = 1.635872053175102 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04138 0.00000 -0.00008 0.00014 0.00000 -0.00169 0.00221 0.04138 38.78182 0.00000 -0.00010 0.00002 0.00000 0.03335 -0.04132 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01269 0.00000 0.00000 -0.00008 -0.00010 0.00000 0.07303 -0.00003 0.00000 -0.01298 0.00016 0.00014 0.00002 0.00000 -0.00003 0.07300 0.00000 0.00016 -0.01283 0.00000 0.00000 -0.01269 0.00000 0.00000 19.62466 0.00000 0.00000 -0.00169 0.03335 0.00000 -0.01298 0.00016 0.00000 19.53480 0.03549 0.00221 -0.04132 0.00000 0.00016 -0.01283 0.00000 0.03549 19.57495 Atom # 10 0.64702 -1.86406 0.00207 0.00189 0.00082 -0.01472 -0.01345 -0.00580 -1.86406 5.44008 -0.00562 -0.00512 -0.00222 0.04013 0.03661 0.01588 0.00207 -0.00562 -0.36443 -0.00081 -0.00157 1.26624 0.00435 0.00843 0.00189 -0.00512 -0.00081 -0.36324 0.00036 0.00435 1.25997 -0.00206 0.00082 -0.00222 -0.00157 0.00036 -0.36263 0.00843 -0.00206 1.25668 -0.01472 0.04013 1.26624 0.00435 0.00843 -1.85886 -0.02243 -0.04337 -0.01345 0.03661 0.00435 1.25997 -0.00206 -0.02243 -1.82711 0.01112 -0.00580 0.01588 0.00843 -0.00206 1.25668 -0.04337 0.01112 -1.81028 Augmentation waves occupancies Rhoij: Atom # 1 1.18411 -0.00149 0.00000 0.04476 -0.04634 0.00000 -0.00013 0.00022 -0.00149 0.00000 0.00000 -0.00007 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19461 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04476 -0.00007 0.00000 0.64175 0.21951 0.00000 -0.00061 -0.00034 -0.04634 0.00024 0.00000 0.21951 0.88514 0.00000 -0.00035 -0.00115 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00061 -0.00035 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00034 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00519 0.03332 0.00011 -0.00285 0.00901 -0.01009 -0.00908 -0.00335 0.03332 0.00237 -0.02915 -0.02528 -0.01110 -0.00152 -0.00107 -0.00067 0.00011 -0.02915 1.88656 -0.02135 -0.01289 0.05187 0.00596 0.01375 -0.00285 -0.02528 -0.02135 1.80455 0.07245 0.00591 0.03528 0.00019 0.00901 -0.01110 -0.01289 0.07245 1.81894 0.01385 0.00018 0.03216 -0.01009 -0.00152 0.05187 0.00591 0.01385 0.00192 0.00041 0.00070 -0.00908 -0.00107 0.00596 0.03528 0.00018 0.00041 0.00104 0.00009 -0.00335 -0.00067 0.01375 0.00019 0.03216 0.00070 0.00009 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23802238022423E+00 3.33066907387547E-16 2.29895934610656E-01 8.51460643158607E+00 -3.17679628532134E+00 2.79751846786009E-01 1.18918940767063E+01 -2.91176783232328E+00 -1.08598172910112E-01 8.51460643158607E+00 3.17679628532134E+00 2.79751846786009E-01 1.18918940767063E+01 2.91176783232328E+00 -1.08598172910112E-01 1.36460722461279E+01 0.00000000000000E+00 -1.45756608677140E-01 1.70038843450457E+01 0.00000000000000E+00 -6.74582559839925E-01 7.27380273588730E+00 -2.12714895769065E+00 3.33491746591975E+00 6.25826948069058E+00 0.00000000000000E+00 2.56038028672128E+00 7.27380273588730E+00 2.12714895769065E+00 3.33491746591975E+00 Reduced coordinates (xred) 1.58214352775392E-01 1.58214352775392E-01 7.67848711086465E-03 6.84881530697504E-01 1.47189892859053E-01 9.34366653079296E-03 8.27471761449130E-01 3.34637763247432E-01 -3.62716144748693E-03 1.47189892859053E-01 6.84881530697504E-01 9.34366653079296E-03 3.34637763247432E-01 8.27471761449130E-01 -3.62716144748693E-03 6.66766388500951E-01 6.66766388500951E-01 -4.86824720474586E-03 8.30833836340790E-01 8.30833836340790E-01 -2.25309486212413E-02 5.35424585400720E-01 1.75391991472103E-01 1.11385705107094E-01 3.05787897399549E-01 3.05787897399549E-01 8.55162883319209E-02 1.75391991472103E-01 5.35424585400720E-01 1.11385705107094E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12021E-03 2.34829E-03 (free atoms) -8.88419840258772E-04 -0.00000000000000E+00 3.36086327076073E-03 2.28136048452739E-03 2.15567459146462E-03 3.28786852211099E-03 -1.58038058642467E-03 -2.24885272779018E-03 -3.83528656707112E-04 2.28136048452739E-03 -2.15567459146462E-03 3.28786852211099E-03 -1.58038058642467E-03 2.24885272779018E-03 -3.83528656707112E-04 -3.71065023747563E-03 -0.00000000000000E+00 -3.32118828042233E-03 -3.57934561497783E-03 -0.00000000000000E+00 -5.12020571147721E-03 1.29729142858007E-03 -2.22487036402231E-03 3.14554365920953E-04 4.18187303934664E-03 -0.00000000000000E+00 -1.35725774151085E-03 1.29729142858007E-03 2.22487036402231E-03 3.14554365920953E-04 Reduced forces (fred) 9.09122110393187E-03 9.09122110393187E-03 -1.00625135078616E-01 -1.06090325682693E-02 -3.60813983355938E-02 -9.84396530011947E-02 2.88537259718738E-03 2.94587707649493E-02 1.14829494027401E-02 -3.60813983355938E-02 -1.06090325682693E-02 -9.84396530011947E-02 2.94587707649493E-02 2.88537259718738E-03 1.14829494027401E-02 3.79711710832823E-02 3.79711710832823E-02 9.94372553761662E-02 3.66275277955006E-02 3.66275277955006E-02 1.53300312996986E-01 -2.64202198661200E-02 -1.30207485934184E-04 -9.41784089693113E-03 -4.27932050889343E-02 -4.27932050889343E-02 4.06366556962349E-02 -1.30207485934184E-04 -2.64202198661200E-02 -9.41784089693113E-03 Scale of Primitive Cell (acell) [bohr] 1.18164243658028E+01 1.18164243658028E+01 2.99402644415936E+01 Real space primitive translations (rprimd) [bohr] 1.02330235007852E+01 -5.90821218290140E+00 0.00000000000000E+00 1.02330235007852E+01 5.90821218290140E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99402644415936E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62030935770355E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18161644016071E+01 1.18161644016071E+01 2.99402644415936E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.05651556725790E-05 0.00000000000000E+00 -6.51467515344494E-06 0.00000000000000E+00 -2.81294593802155E-05 0.00000000000000E+00 -6.51467515344494E-06 0.00000000000000E+00 1.53694005032707E-05 Total energy (etotal) [Ha]= -7.66745021651869E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.15397E-03 Relative =-2.80928E-05 --- Iteration: ( 6/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.684923548001 -7.668E+01 4.856E+02 3.182E+00 1.266E-01 1.317E-01 ETOT 2 -76.675683302067 9.240E-03 6.231E-01 2.912E-01 1.092E-01 2.993E-02 ETOT 3 -76.675022160077 6.611E-04 1.272E-04 5.150E-02 1.466E-02 1.528E-02 ETOT 4 -76.674819497956 2.027E-04 5.140E-05 1.029E-02 9.593E-03 8.106E-03 ETOT 5 -76.674782644215 3.685E-05 4.069E-05 4.137E-03 3.491E-03 5.655E-03 ETOT 6 -76.674744765734 3.788E-05 3.864E-05 1.398E-03 1.022E-03 4.844E-03 ETOT 7 -76.674741355845 3.410E-06 3.490E-05 4.773E-04 7.664E-04 4.816E-03 ETOT 8 -76.674748055715 -6.700E-06 3.718E-05 2.913E-04 2.734E-04 4.839E-03 ETOT 9 -76.674766594758 -1.854E-05 5.379E-05 1.564E-04 7.646E-04 4.728E-03 ETOT 10 -76.674779889425 -1.329E-05 5.552E-05 1.082E-04 3.105E-04 4.686E-03 ETOT 11 -76.674800519576 -2.063E-05 7.754E-05 4.829E-05 3.497E-04 4.647E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 3.497E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.90125018E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.42766071E-05 sigma(3 1)= -2.78920248E-06 sigma(3 3)= 6.59001747E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88378901 2 1.90363 0.89951849 3 1.20000 2.59659511 4 1.90363 0.89951849 5 1.20000 2.59659511 6 1.90363 0.91336248 7 1.20000 2.59623363 8 1.41465 4.67446462 9 1.50737 2.63479188 10 1.41465 4.67446462 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.638227040985551 Compensation charge over fine fft grid = 1.638233018327956 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04118 0.00000 -0.00007 0.00013 0.00000 -0.00155 0.00210 0.04118 38.78179 0.00000 -0.00011 0.00003 0.00000 0.03103 -0.03946 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01300 0.00000 0.00000 -0.00007 -0.00011 0.00000 0.07304 -0.00003 0.00000 -0.01329 0.00017 0.00013 0.00003 0.00000 -0.00003 0.07301 0.00000 0.00017 -0.01314 0.00000 0.00000 -0.01300 0.00000 0.00000 19.63273 0.00000 0.00000 -0.00155 0.03103 0.00000 -0.01329 0.00017 0.00000 19.54347 0.03641 0.00210 -0.03946 0.00000 0.00017 -0.01314 0.00000 0.03641 19.58377 Atom # 10 0.64691 -1.86368 0.00200 0.00194 0.00081 -0.01420 -0.01374 -0.00575 -1.86368 5.43883 -0.00542 -0.00523 -0.00221 0.03874 0.03739 0.01577 0.00200 -0.00542 -0.36430 -0.00078 -0.00158 1.26554 0.00420 0.00850 0.00194 -0.00523 -0.00078 -0.36316 0.00034 0.00420 1.25949 -0.00192 0.00081 -0.00221 -0.00158 0.00034 -0.36252 0.00850 -0.00192 1.25606 -0.01420 0.03874 1.26554 0.00420 0.00850 -1.85505 -0.02169 -0.04375 -0.01374 0.03739 0.00420 1.25949 -0.00192 -0.02169 -1.82437 0.01035 -0.00575 0.01577 0.00850 -0.00192 1.25606 -0.04375 0.01035 -1.80680 Augmentation waves occupancies Rhoij: Atom # 1 1.18354 -0.00151 0.00000 0.04271 -0.04493 0.00000 -0.00011 0.00022 -0.00151 0.00000 0.00000 -0.00006 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19573 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04271 -0.00006 0.00000 0.64559 0.22538 0.00000 -0.00061 -0.00036 -0.04493 0.00024 0.00000 0.22538 0.89058 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00061 -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 2.00516 0.03364 0.00168 -0.00399 0.01076 -0.00963 -0.00930 -0.00322 0.03364 0.00235 -0.02815 -0.02568 -0.01103 -0.00148 -0.00108 -0.00067 0.00168 -0.02815 1.88355 -0.02492 -0.01447 0.05167 0.00569 0.01380 -0.00399 -0.02568 -0.02492 1.81108 0.06619 0.00563 0.03557 0.00028 0.01076 -0.01103 -0.01447 0.06619 1.82424 0.01391 0.00028 0.03246 -0.00963 -0.00148 0.05167 0.00563 0.01391 0.00191 0.00040 0.00071 -0.00930 -0.00108 0.00569 0.03557 0.00028 0.00040 0.00105 0.00009 -0.00322 -0.00067 0.01380 0.00028 0.03246 0.00071 0.00009 0.00095 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.21991980389628E+00 3.33066907387547E-16 2.62892376889174E-01 8.51395886863646E+00 -3.20436606659786E+00 3.19155515523800E-01 1.18783755796234E+01 -2.91154232896230E+00 -1.12223097459154E-01 8.51395886863646E+00 3.20436606659786E+00 3.19155515523800E-01 1.18783755796234E+01 2.91154232896230E+00 -1.12223097459154E-01 1.36306866388558E+01 0.00000000000000E+00 -1.77028625351571E-01 1.69887765750367E+01 0.00000000000000E+00 -7.11001559660552E-01 7.29703777017007E+00 -2.12599430058820E+00 3.32411027743351E+00 6.26333286512086E+00 0.00000000000000E+00 2.54274347596134E+00 7.29703777017007E+00 2.12599430058820E+00 3.32411027743351E+00 Reduced coordinates (xred) 1.57371679350095E-01 1.57371679350095E-01 8.78289827003863E-03 6.87365830344509E-01 1.44863595651542E-01 1.06625778135399E-02 8.27012041527598E-01 3.34085145212589E-01 -3.74923023708629E-03 1.44863595651542E-01 6.87365830344509E-01 1.06625778135399E-02 3.34085145212589E-01 8.27012041527598E-01 -3.74923023708629E-03 6.66191761812195E-01 6.66191761812195E-01 -5.91430008639272E-03 8.30316424800997E-01 8.30316424800997E-01 -2.37536532714676E-02 5.36604845314096E-01 1.76671980265956E-01 1.11054275329543E-01 3.06116695863046E-01 3.06116695863046E-01 8.49498092734257E-02 1.76671980265956E-01 5.36604845314096E-01 1.11054275329543E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.64662E-03 2.15136E-03 (free atoms) 5.36592513506067E-04 -0.00000000000000E+00 2.38495487765267E-03 1.98223562585601E-03 2.60942910297936E-03 -1.25705287162785E-03 -7.53819800990264E-04 -2.69995467819372E-03 -2.38817187058653E-04 1.98223562585601E-03 -2.60942910297936E-03 -1.25705287162785E-03 -7.53819800990264E-04 2.69995467819372E-03 -2.38817187058653E-04 -3.92083960372309E-03 -0.00000000000000E+00 -2.46611365435961E-03 -2.19047524317403E-03 -0.00000000000000E+00 -3.05346402199828E-03 -7.64364188733472E-04 -1.54877849312138E-03 3.71361348428261E-03 4.64661906112651E-03 -0.00000000000000E+00 -1.30086405248698E-03 -7.64364188733472E-04 1.54877849312138E-03 3.71361348428261E-03 Reduced forces (fred) -5.48950379126655E-03 -5.48950379126655E-03 -7.13871933025111E-02 -4.86590877080955E-03 -3.56918318216602E-02 3.76264881064316E-02 -8.23585894300725E-03 2.36594682976356E-02 7.14834853114604E-03 -3.56918318216602E-02 -4.86590877080955E-03 3.76264881064316E-02 2.36594682976356E-02 -8.23585894300725E-03 7.14834853114604E-03 4.01113756301831E-02 4.01113756301831E-02 7.38164624410017E-02 2.24092245967263E-02 2.24092245967263E-02 9.13972119234367E-02 -1.32840194825654E-03 1.69677558577789E-02 -1.11157006003492E-01 -4.75363191073238E-02 -4.75363191073238E-02 3.89378576699012E-02 1.69677558577789E-02 -1.32840194825654E-03 -1.11157006003492E-01 Scale of Primitive Cell (acell) [bohr] 1.18132824592378E+01 1.18132824592378E+01 2.99323035296887E+01 Real space primitive translations (rprimd) [bohr] 1.02303026096999E+01 -5.90664122961888E+00 0.00000000000000E+00 1.02303026096999E+01 5.90664122961888E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99323035296887E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61742227886996E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18130225641648E+01 1.18130225641648E+01 2.99323035296887E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.90125018403558E-06 0.00000000000000E+00 -2.78920248482665E-06 0.00000000000000E+00 -3.42766070675577E-05 0.00000000000000E+00 -2.78920248482665E-06 0.00000000000000E+00 6.59001747015667E-06 Total energy (etotal) [Ha]= -7.66748005195765E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.98354E-04 Relative =-3.89117E-06 --- Iteration: ( 7/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675135466609 -7.668E+01 1.023E-04 6.780E-02 1.379E-02 1.684E-02 ETOT 2 -76.675005729232 1.297E-04 9.787E-05 9.606E-03 1.264E-02 5.681E-03 ETOT 3 -76.674990136777 1.559E-05 7.583E-05 1.302E-03 1.812E-03 4.941E-03 ETOT 4 -76.674988915391 1.221E-06 7.454E-05 6.173E-04 1.159E-03 4.445E-03 ETOT 5 -76.674988437055 4.783E-07 5.148E-05 1.184E-04 2.978E-04 4.538E-03 ETOT 6 -76.674988399134 3.792E-08 4.715E-05 1.356E-05 2.331E-04 4.532E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.331E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.69118095E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.25259415E-05 sigma(3 1)= -2.55026760E-06 sigma(3 3)= -1.05575697E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88447487 2 1.90363 0.89700469 3 1.20000 2.59827237 4 1.90363 0.89700469 5 1.20000 2.59827237 6 1.90363 0.91267312 7 1.20000 2.59379951 8 1.41465 4.67371877 9 1.50737 2.63688820 10 1.41465 4.67371877 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.637964355200932 Compensation charge over fine fft grid = 1.637924621848619 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04079 0.00000 -0.00007 0.00013 0.00000 -0.00153 0.00212 0.04079 38.78486 0.00000 -0.00011 0.00003 0.00000 0.03068 -0.03974 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01357 0.00000 0.00000 -0.00007 -0.00011 0.00000 0.07304 -0.00003 0.00000 -0.01386 0.00017 0.00013 0.00003 0.00000 -0.00003 0.07301 0.00000 0.00017 -0.01371 0.00000 0.00000 -0.01357 0.00000 0.00000 19.65154 0.00000 0.00000 -0.00153 0.03068 0.00000 -0.01386 0.00017 0.00000 19.56218 0.03665 0.00212 -0.03974 0.00000 0.00017 -0.01371 0.00000 0.03665 19.60265 Atom # 10 0.64677 -1.86322 0.00200 0.00194 0.00080 -0.01417 -0.01378 -0.00572 -1.86322 5.43733 -0.00541 -0.00525 -0.00219 0.03866 0.03751 0.01568 0.00200 -0.00541 -0.36403 -0.00079 -0.00157 1.26409 0.00425 0.00846 0.00194 -0.00525 -0.00079 -0.36289 0.00033 0.00425 1.25807 -0.00190 0.00080 -0.00219 -0.00157 0.00033 -0.36225 0.00846 -0.00190 1.25463 -0.01417 0.03866 1.26409 0.00425 0.00846 -1.84744 -0.02196 -0.04356 -0.01378 0.03751 0.00425 1.25807 -0.00190 -0.02196 -1.81686 0.01021 -0.00572 0.01568 0.00846 -0.00190 1.25463 -0.04356 0.01021 -1.79927 Augmentation waves occupancies Rhoij: Atom # 1 1.18357 -0.00151 0.00000 0.04274 -0.04544 0.00000 -0.00011 0.00022 -0.00151 0.00000 0.00000 -0.00006 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19649 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04274 -0.00006 0.00000 0.64537 0.22714 0.00000 -0.00061 -0.00036 -0.04544 0.00024 0.00000 0.22714 0.89151 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00061 -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 2.00501 0.03358 0.00162 -0.00361 0.01074 -0.00961 -0.00931 -0.00319 0.03358 0.00235 -0.02810 -0.02579 -0.01097 -0.00148 -0.00109 -0.00066 0.00162 -0.02810 1.88286 -0.02503 -0.01463 0.05161 0.00578 0.01375 -0.00361 -0.02579 -0.02503 1.81120 0.06603 0.00572 0.03559 0.00032 0.01074 -0.01097 -0.01463 0.06603 1.82316 0.01385 0.00032 0.03239 -0.00961 -0.00148 0.05161 0.00572 0.01385 0.00190 0.00040 0.00070 -0.00931 -0.00109 0.00578 0.03559 0.00032 0.00040 0.00105 0.00009 -0.00319 -0.00066 0.01375 0.00032 0.03239 0.00070 0.00009 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.21938885433391E+00 3.33066907387547E-16 2.69058419882655E-01 8.51582449358252E+00 -3.20455504267899E+00 3.20933698567232E-01 1.18769526455875E+01 -2.91456599742007E+00 -1.12839185106738E-01 8.51582449358252E+00 3.20455504267899E+00 3.20933698567232E-01 1.18769526455875E+01 2.91456599742007E+00 -1.12839185106738E-01 1.36254891524544E+01 0.00000000000000E+00 -1.82786728695042E-01 1.69852630683931E+01 0.00000000000000E+00 -7.17723225137773E-01 7.29838084621932E+00 -2.12575230258585E+00 3.32812611062478E+00 6.26864619959331E+00 0.00000000000000E+00 2.53866776305688E+00 7.29838084621932E+00 2.12575230258584E+00 3.32812611062478E+00 Reduced coordinates (xred) 1.57346317935360E-01 1.57346317935360E-01 8.98893150082877E-03 6.87475579546012E-01 1.44939322086735E-01 1.07220247334636E-02 8.27201544949864E-01 3.33760893346505E-01 -3.76982703598785E-03 1.44939322086735E-01 6.87475579546012E-01 1.07220247334636E-02 3.33760893346505E-01 8.27201544949864E-01 -3.76982703598785E-03 6.65940228164973E-01 6.65940228164973E-01 -6.10669379615361E-03 8.30147808761070E-01 8.30147808761070E-01 -2.39783051953218E-02 5.36652009046485E-01 1.76758768590170E-01 1.11188854998752E-01 3.06377527715449E-01 3.06377527715449E-01 8.48139620957894E-02 1.76758768590170E-01 5.36652009046485E-01 1.11188854998752E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.53190E-03 1.92853E-03 (free atoms) 6.95437179869517E-04 -0.00000000000000E+00 1.93538615589496E-03 6.46600969546906E-04 1.80092354625956E-03 -1.88273406140352E-03 -2.33522814792902E-04 -2.17687220906169E-03 -3.43661167089116E-05 6.46600969546906E-04 -1.80092354625956E-03 -1.88273406140352E-03 -2.33522814792902E-04 2.17687220906169E-03 -3.43661167089116E-05 -3.26785775023737E-03 -0.00000000000000E+00 -2.54693975021139E-03 -1.54277110560523E-03 -0.00000000000000E+00 -2.27726573495663E-03 -6.21431733684961E-04 -1.88915616322803E-03 3.82738611800585E-03 4.53189883383500E-03 -0.00000000000000E+00 -9.31752550513783E-04 -6.21431733684961E-04 1.88915616322803E-03 3.82738611800585E-03 Reduced forces (fred) -7.11450618971933E-03 -7.11450618971933E-03 -5.79303492211340E-02 4.02247064055563E-03 -1.72522683369719E-02 5.63543566411402E-02 -1.04689549289168E-02 1.52469551836530E-02 1.02865318957544E-03 -1.72522683369719E-02 4.02247064055563E-03 5.63543566411402E-02 1.52469551836530E-02 -1.04689549289168E-02 1.02865318957544E-03 3.34310486470514E-02 3.34310486470514E-02 7.62354885744783E-02 1.57829562437372E-02 1.57829562437372E-02 6.81635542827144E-02 -4.80111504113611E-03 1.75159368647815E-02 -1.14562054577512E-01 -4.63625230830346E-02 -4.63625230830346E-02 2.78893958575342E-02 1.75159368647815E-02 -4.80111504113611E-03 -1.14562054577512E-01 Scale of Primitive Cell (acell) [bohr] 1.18132382808333E+01 1.18132382808333E+01 2.99321915911639E+01 Real space primitive translations (rprimd) [bohr] 1.02302643512016E+01 -5.90661914041666E+00 0.00000000000000E+00 1.02302643512016E+01 5.90661914041666E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99321915911639E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61738169454954E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18129783867323E+01 1.18129783867323E+01 2.99321915911639E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.69118094543494E-05 0.00000000000000E+00 -2.55026759708480E-06 0.00000000000000E+00 -5.25259414652227E-05 0.00000000000000E+00 -2.55026759708480E-06 0.00000000000000E+00 -1.05575697391374E-05 Total energy (etotal) [Ha]= -7.66749883991344E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.87880E-04 Relative =-2.45034E-06 --- Iteration: ( 8/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.703400178496 -7.670E+01 3.094E-04 1.351E+01 2.240E-01 2.279E-01 ETOT 2 -76.678140008263 2.526E-02 3.701E-05 2.085E+00 2.267E-01 2.468E-02 ETOT 3 -76.675068293918 3.072E-03 1.511E-04 2.965E-01 2.271E-02 1.877E-02 ETOT 4 -76.674607842792 4.605E-04 3.539E-05 9.672E-02 1.993E-02 9.011E-03 ETOT 5 -76.674533095948 7.475E-05 6.537E-06 1.308E-02 3.406E-03 1.242E-02 ETOT 6 -76.674514873112 1.822E-05 8.580E-06 4.018E-03 2.759E-03 1.398E-02 ETOT 7 -76.674509061965 5.811E-06 2.397E-06 2.629E-03 1.323E-03 1.402E-02 ETOT 8 -76.674511278971 -2.217E-06 2.228E-06 8.745E-04 4.559E-04 1.372E-02 ETOT 9 -76.674516904146 -5.625E-06 1.634E-06 4.289E-04 1.819E-04 1.369E-02 At SCF step 9, forces are converged : for the second time, max diff in force= 1.819E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.06180508E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.72333160E-05 sigma(3 1)= -2.44241513E-06 sigma(3 3)= -5.37183326E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89003765 2 1.90363 0.87890368 3 1.20000 2.59920744 4 1.90363 0.87890368 5 1.20000 2.59920744 6 1.90363 0.89262503 7 1.20000 2.57555274 8 1.41465 4.64295685 9 1.50737 2.63127046 10 1.41465 4.64295685 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629050552563809 Compensation charge over fine fft grid = 1.629161796503588 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04032 0.00000 -0.00005 0.00014 0.00000 -0.00135 0.00233 0.04032 38.78616 0.00000 -0.00016 0.00006 0.00000 0.02816 -0.04417 0.00000 0.00000 0.07299 0.00000 0.00000 -0.01432 0.00000 0.00000 -0.00005 -0.00016 0.00000 0.07305 -0.00003 0.00000 -0.01461 0.00018 0.00014 0.00006 0.00000 -0.00003 0.07302 0.00000 0.00018 -0.01443 0.00000 0.00000 -0.01432 0.00000 0.00000 19.67478 0.00000 0.00000 -0.00135 0.02816 0.00000 -0.01461 0.00018 0.00000 19.58326 0.03872 0.00233 -0.04417 0.00000 0.00018 -0.01443 0.00000 0.03872 19.62603 Atom # 10 0.64634 -1.86182 0.00200 0.00199 0.00074 -0.01420 -0.01415 -0.00528 -1.86182 5.43269 -0.00542 -0.00540 -0.00202 0.03872 0.03859 0.01447 0.00200 -0.00542 -0.36284 -0.00092 -0.00145 1.25778 0.00499 0.00783 0.00199 -0.00540 -0.00092 -0.36174 0.00030 0.00499 1.25197 -0.00174 0.00074 -0.00202 -0.00145 0.00030 -0.36108 0.00783 -0.00174 1.24843 -0.01420 0.03872 1.25778 0.00499 0.00783 -1.81478 -0.02576 -0.04036 -0.01415 0.03859 0.00499 1.25197 -0.00174 -0.02576 -1.78527 0.00943 -0.00528 0.01447 0.00783 -0.00174 1.24843 -0.04036 0.00943 -1.76727 Augmentation waves occupancies Rhoij: Atom # 1 1.18734 -0.00153 0.00000 0.04310 -0.05192 0.00000 -0.00008 0.00024 -0.00153 0.00000 0.00000 -0.00002 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.20521 0.00000 0.00000 -0.00174 0.00000 0.00000 0.04310 -0.00002 0.00000 0.63712 0.24194 0.00000 -0.00061 -0.00036 -0.05192 0.00026 0.00000 0.24194 0.89731 0.00000 -0.00037 -0.00120 0.00000 0.00000 -0.00174 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00061 -0.00037 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00036 -0.00120 0.00000 0.00000 0.00000 Atom # 10 2.00336 0.03223 0.00136 0.00324 0.00974 -0.00959 -0.00921 -0.00292 0.03223 0.00231 -0.02817 -0.02685 -0.01008 -0.00148 -0.00113 -0.00061 0.00136 -0.02817 1.87146 -0.02457 -0.01645 0.05077 0.00696 0.01281 0.00324 -0.02685 -0.02457 1.80293 0.06918 0.00696 0.03547 0.00068 0.00974 -0.01008 -0.01645 0.06918 1.80218 0.01291 0.00066 0.03105 -0.00959 -0.00148 0.05077 0.00696 0.01291 0.00186 0.00046 0.00064 -0.00921 -0.00113 0.00696 0.03547 0.00066 0.00046 0.00106 0.00011 -0.00292 -0.00061 0.01281 0.00068 0.03105 0.00064 0.00011 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23072422205231E+00 3.33066907387547E-16 3.15186905957766E-01 8.53713883944153E+00 -3.18339771135384E+00 3.05045940776349E-01 1.18765600193243E+01 -2.95292581469867E+00 -1.16177728778649E-01 8.53713883944153E+00 3.18339771135384E+00 3.05045940776349E-01 1.18765600193243E+01 2.95292581469867E+00 -1.16177728778649E-01 1.35784763839117E+01 0.00000000000000E+00 -2.28936245938318E-01 1.69605837181275E+01 0.00000000000000E+00 -7.67665639552334E-01 7.29684632385654E+00 -2.13014055407600E+00 3.39046105849798E+00 6.33631990766971E+00 0.00000000000000E+00 2.50674864315899E+00 7.29684632385655E+00 2.13014055407600E+00 3.39046105849798E+00 Reduced coordinates (xred) 1.57824143362445E-01 1.57824143362445E-01 1.05249503375542E-02 6.86394982902356E-01 1.47700737743962E-01 1.01863158546751E-02 8.30028866755716E-01 3.30335053103594E-01 -3.87949119272413E-03 1.47700737743962E-01 6.86394982902356E-01 1.01863158546751E-02 3.30335053103594E-01 8.30028866755716E-01 -3.87949119272413E-03 6.63322294372969E-01 6.63322294372969E-01 -7.64480558494319E-03 8.28541655759181E-01 8.28541655759181E-01 -2.56344492090599E-02 5.36689404145846E-01 1.76227230737030E-01 1.13216740884802E-01 3.09535631259519E-01 3.09535631259519E-01 8.37071733605426E-02 1.76227230737031E-01 5.36689404145846E-01 1.13216740884802E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36884E-02 5.09578E-03 (free atoms) 1.81519869313653E-03 -0.00000000000000E+00 6.66226888754457E-04 -1.36884086461767E-02 -6.36672133957890E-03 1.16050002158935E-03 4.74610981369190E-03 5.08204808655712E-03 -6.06188166082372E-04 -1.36884086461767E-02 6.36672133957890E-03 1.16050002158935E-03 4.74610981369190E-03 -5.08204808655712E-03 -6.06188166082372E-04 4.50591899690077E-03 -0.00000000000000E+00 -1.55466773678490E-03 3.93814296885734E-03 -0.00000000000000E+00 4.14456238890815E-03 1.43839293006710E-03 -3.00146234534500E-03 -5.79194489761366E-03 4.74855114594079E-03 -0.00000000000000E+00 7.21914454333567E-03 1.43839293006710E-03 3.00146234534500E-03 -5.79194489761366E-03 Reduced forces (fred) -1.85789267117585E-02 -1.85789267117585E-02 -1.99512572504150E-02 1.02479686762687E-01 1.77727589718412E-01 -3.47530771583352E-02 -1.85451834834164E-02 -7.86096092430759E-02 1.81532991955300E-02 1.77727589718412E-01 1.02479686762687E-01 -3.47530771583352E-02 -7.86096092430759E-02 -1.85451834834164E-02 1.81532991955300E-02 -4.61189946472947E-02 -4.61189946472947E-02 4.65570760938589E-02 -4.03076918661733E-02 -4.03076918661733E-02 -1.24115720645999E-01 -3.24592962875282E-02 3.01480965201666E-03 1.73449292700505E-01 -4.86023838938690E-02 -4.86023838938690E-02 -2.16189127672845E-01 3.01480965201666E-03 -3.24592962875282E-02 1.73449292700505E-01 Scale of Primitive Cell (acell) [bohr] 1.18189408554673E+01 1.18189408554673E+01 2.99466406822980E+01 Real space primitive translations (rprimd) [bohr] 1.02352027808347E+01 -5.90947042773366E+00 0.00000000000000E+00 1.02352027808347E+01 5.90947042773366E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99466406822980E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62262285233236E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18186808359083E+01 1.18186808359083E+01 2.99466406822980E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.06180508218876E-05 0.00000000000000E+00 -2.44241512509090E-06 0.00000000000000E+00 -9.72333159730659E-05 0.00000000000000E+00 -2.44241512509090E-06 0.00000000000000E+00 -5.37183325549805E-05 Total energy (etotal) [Ha]= -7.66745169041461E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.71495E-04 Relative = 6.14929E-06 --- Iteration: ( 9/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681542542392 -7.668E+01 2.587E-03 2.440E+00 1.040E-01 1.098E-01 ETOT 2 -76.675983572131 5.559E-03 7.711E-06 2.453E-01 9.374E-02 1.603E-02 ETOT 3 -76.675552672483 4.309E-04 3.112E-05 4.378E-02 1.008E-02 1.175E-02 ETOT 4 -76.675433543890 1.191E-04 6.286E-06 1.363E-02 7.318E-03 7.830E-03 ETOT 5 -76.675421642692 1.190E-05 1.330E-06 1.566E-03 2.068E-03 6.062E-03 ETOT 6 -76.675401333593 2.031E-05 1.067E-06 6.085E-04 5.553E-04 5.959E-03 ETOT 7 -76.675400101740 1.232E-06 5.529E-07 3.920E-04 6.409E-04 5.861E-03 ETOT 8 -76.675402415757 -2.314E-06 2.810E-07 1.779E-04 1.477E-04 5.930E-03 ETOT 9 -76.675412228717 -9.813E-06 2.306E-07 9.138E-05 3.241E-04 5.980E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.241E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.23844217E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.40709968E-05 sigma(3 1)= -2.31712298E-06 sigma(3 3)= 2.24972887E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88738752 2 1.90363 0.88795702 3 1.20000 2.59353315 4 1.90363 0.88795702 5 1.20000 2.59353315 6 1.90363 0.90484375 7 1.20000 2.56488253 8 1.41465 4.63811270 9 1.50737 2.63052519 10 1.41465 4.63811270 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633335183206001 Compensation charge over fine fft grid = 1.633169226282878 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04198 0.00000 -0.00005 0.00013 0.00000 -0.00141 0.00222 0.04198 38.77252 0.00000 -0.00014 0.00005 0.00000 0.02882 -0.04202 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01187 0.00000 0.00000 -0.00005 -0.00014 0.00000 0.07304 -0.00003 0.00000 -0.01216 0.00018 0.00013 0.00005 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01199 0.00000 0.00000 -0.01187 0.00000 0.00000 19.59336 0.00000 0.00000 -0.00141 0.02882 0.00000 -0.01216 0.00018 0.00000 19.50270 0.03782 0.00222 -0.04202 0.00000 0.00018 -0.01199 0.00000 0.03782 19.54444 Atom # 10 0.64699 -1.86394 0.00200 0.00198 0.00076 -0.01424 -0.01404 -0.00542 -1.86394 5.43967 -0.00544 -0.00535 -0.00208 0.03885 0.03826 0.01486 0.00200 -0.00544 -0.36423 -0.00086 -0.00150 1.26522 0.00464 0.00808 0.00198 -0.00535 -0.00086 -0.36308 0.00032 0.00464 1.25915 -0.00184 0.00076 -0.00208 -0.00150 0.00032 -0.36243 0.00808 -0.00184 1.25566 -0.01424 0.03885 1.26522 0.00464 0.00808 -1.85376 -0.02395 -0.04162 -0.01404 0.03826 0.00464 1.25915 -0.00184 -0.02395 -1.82290 0.00996 -0.00542 0.01486 0.00808 -0.00184 1.25566 -0.04162 0.00996 -1.80508 Augmentation waves occupancies Rhoij: Atom # 1 1.18637 -0.00151 0.00000 0.04245 -0.04898 0.00000 -0.00009 0.00023 -0.00151 0.00000 0.00000 -0.00003 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.20145 0.00000 0.00000 -0.00172 0.00000 0.00000 0.04245 -0.00003 0.00000 0.64049 0.23527 0.00000 -0.00061 -0.00036 -0.04898 0.00025 0.00000 0.23527 0.89395 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00061 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00431 0.03286 0.00190 -0.00008 0.01021 -0.00961 -0.00929 -0.00300 0.03286 0.00233 -0.02826 -0.02642 -0.01035 -0.00148 -0.00111 -0.00063 0.00190 -0.02826 1.87556 -0.02482 -0.01519 0.05133 0.00638 0.01318 -0.00008 -0.02642 -0.02482 1.80788 0.06787 0.00634 0.03551 0.00047 0.01021 -0.01035 -0.01519 0.06787 1.81228 0.01328 0.00046 0.03160 -0.00961 -0.00148 0.05133 0.00634 0.01328 0.00188 0.00043 0.00067 -0.00929 -0.00111 0.00638 0.03551 0.00046 0.00043 0.00106 0.00010 -0.00300 -0.00063 0.01318 0.00047 0.03160 0.00067 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22553111223216E+00 3.33066907387547E-16 2.98831835848683E-01 8.52405353013342E+00 -3.19551737544182E+00 3.15051000423855E-01 1.18781730263092E+01 -2.93586641264243E+00 -1.15479950892894E-01 8.52405353013342E+00 3.19551737544182E+00 3.15051000423855E-01 1.18781730263092E+01 2.93586641264243E+00 -1.15479950892894E-01 1.35983728874394E+01 0.00000000000000E+00 -2.13054882511841E-01 1.69722765277777E+01 0.00000000000000E+00 -7.48496876815018E-01 7.29988266065565E+00 -2.13246654310278E+00 3.36146183429052E+00 6.31346792786012E+00 0.00000000000000E+00 2.52339293706062E+00 7.29988266065566E+00 2.13246654310277E+00 3.36146183429052E+00 Reduced coordinates (xred) 1.57592441589823E-01 1.57592441589823E-01 9.98020235668676E-03 6.86877027804975E-01 1.46056440399248E-01 1.05218800666834E-02 8.28779897845744E-01 3.31903551613862E-01 -3.85672856701559E-03 1.46056440399248E-01 6.86877027804975E-01 1.05218800666834E-02 3.31903551613862E-01 8.28779897845744E-01 -3.85672856701559E-03 6.64386952230453E-01 6.64386952230453E-01 -7.11547628287162E-03 8.29228553154201E-01 8.29228553154201E-01 -2.49978395800657E-02 5.37109470209662E-01 1.76203340477087E-01 1.12264040493618E-01 3.08462324817565E-01 3.08462324817565E-01 8.42747295172769E-02 1.76203340477088E-01 5.37109470209662E-01 1.12264040493618E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.98034E-03 2.21216E-03 (free atoms) 1.65925228630238E-03 -0.00000000000000E+00 1.91377894072871E-03 -5.98034317283804E-03 -2.48189307822967E-03 5.55965466576853E-04 1.47888596336345E-03 1.53145266618736E-03 -3.59737895683713E-04 -5.98034317283804E-03 2.48189307822967E-03 5.55965466576853E-04 1.47888596336345E-03 -1.53145266618736E-03 -3.59737895683713E-04 1.36400382455831E-03 -0.00000000000000E+00 -1.79971528376178E-03 1.10215028877714E-03 -0.00000000000000E+00 1.63090508201194E-03 7.83549896423606E-04 -1.49486584593581E-03 -2.51293619035963E-03 3.31040822646413E-03 -0.00000000000000E+00 2.88844849995411E-03 7.83549896423606E-04 1.49486584593581E-03 -2.51293619035963E-03 Reduced forces (fred) -1.69804142207550E-02 -1.69804142207550E-02 -5.73032543657130E-02 4.65368577142000E-02 7.58661127024975E-02 -1.66469751922732E-02 -6.08577429245679E-03 -2.41833974910983E-02 1.07714384888679E-02 7.58661127024975E-02 4.65368577142000E-02 -1.66469751922732E-02 -2.41833974910983E-02 -6.08577429245679E-03 1.07714384888679E-02 -1.39589079556484E-02 -1.39589079556484E-02 5.38879075824680E-02 -1.12791578420342E-02 -1.12791578420342E-02 -4.88333144293451E-02 -1.68513062100006E-02 8.13959853766236E-04 7.52434979068968E-02 -3.38779722584705E-02 -3.38779722584705E-02 -8.64872611943929E-02 8.13959853766236E-04 -1.68513062100006E-02 7.52434979068968E-02 Scale of Primitive Cell (acell) [bohr] 1.18172919073605E+01 1.18172919073605E+01 2.99424626043244E+01 Real space primitive translations (rprimd) [bohr] 1.02337747917742E+01 -5.90864595368025E+00 0.00000000000000E+00 1.02337747917742E+01 5.90864595368025E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99424626043244E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62110680691097E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18170319240787E+01 1.18170319240787E+01 2.99424626043244E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.23844217199545E-05 0.00000000000000E+00 -2.31712298192968E-06 0.00000000000000E+00 -1.40709968189674E-05 0.00000000000000E+00 -2.31712298192968E-06 0.00000000000000E+00 2.24972887259149E-05 Total energy (etotal) [Ha]= -7.66754122287171E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.95325E-04 Relative =-1.16769E-05 --- Iteration: ( 10/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.680362999306 -7.668E+01 1.437E-01 1.879E+00 8.590E-02 8.842E-02 ETOT 2 -76.675722382440 4.641E-03 2.921E-04 1.499E-01 7.825E-02 1.016E-02 ETOT 3 -76.675428634715 2.937E-04 4.242E-05 2.922E-02 8.150E-03 4.335E-03 ETOT 4 -76.675345183225 8.345E-05 1.037E-05 8.281E-03 5.126E-03 2.853E-03 ETOT 5 -76.675338514664 6.669E-06 2.852E-06 1.275E-03 1.914E-03 2.533E-03 ETOT 6 -76.675327046028 1.147E-05 3.053E-06 5.980E-04 7.019E-04 2.144E-03 ETOT 7 -76.675328709069 -1.663E-06 1.060E-06 3.124E-04 5.125E-04 2.192E-03 ETOT 8 -76.675333919161 -5.210E-06 8.446E-07 1.506E-04 9.102E-05 2.260E-03 ETOT 9 -76.675347319862 -1.340E-05 5.402E-07 8.887E-05 4.377E-04 2.697E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.377E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43587278E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.00876510E-05 sigma(3 1)= -1.56634893E-06 sigma(3 3)= 1.65200545E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88429470 2 1.90363 0.89764301 3 1.20000 2.59444401 4 1.90363 0.89764301 5 1.20000 2.59444401 6 1.90363 0.90948471 7 1.20000 2.56891367 8 1.41465 4.66260540 9 1.50737 2.63284410 10 1.41465 4.66260540 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636816443998472 Compensation charge over fine fft grid = 1.636715407723152 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04159 0.00000 -0.00006 0.00013 0.00000 -0.00138 0.00213 0.04159 38.77697 0.00000 -0.00013 0.00004 0.00000 0.02824 -0.04019 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01240 0.00000 0.00000 -0.00006 -0.00013 0.00000 0.07304 -0.00003 0.00000 -0.01270 0.00018 0.00013 0.00004 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01240 0.00000 0.00000 19.61194 0.00000 0.00000 -0.00138 0.02824 0.00000 -0.01270 0.00018 0.00000 19.52222 0.03750 0.00213 -0.04019 0.00000 0.00018 -0.01254 0.00000 0.03750 19.56329 Atom # 10 0.64700 -1.86397 0.00199 0.00197 0.00077 -0.01412 -0.01401 -0.00550 -1.86397 5.43979 -0.00539 -0.00534 -0.00211 0.03852 0.03814 0.01508 0.00199 -0.00539 -0.36442 -0.00081 -0.00153 1.26620 0.00436 0.00825 0.00197 -0.00534 -0.00081 -0.36326 0.00033 0.00436 1.26006 -0.00186 0.00077 -0.00211 -0.00153 0.00033 -0.36259 0.00825 -0.00186 1.25649 -0.01412 0.03852 1.26620 0.00436 0.00825 -1.85869 -0.02251 -0.04247 -0.01401 0.03814 0.00436 1.26006 -0.00186 -0.02251 -1.82741 0.01002 -0.00550 0.01508 0.00825 -0.00186 1.25649 -0.04247 0.01002 -1.80923 Augmentation waves occupancies Rhoij: Atom # 1 1.18507 -0.00151 0.00000 0.04108 -0.04638 0.00000 -0.00010 0.00022 -0.00151 0.00000 0.00000 -0.00004 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19739 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04108 -0.00004 0.00000 0.64358 0.23255 0.00000 -0.00061 -0.00036 -0.04638 0.00024 0.00000 0.23255 0.89289 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00171 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 -0.00061 -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 2.00488 0.03340 0.00260 -0.00278 0.01088 -0.00950 -0.00939 -0.00303 0.03340 0.00234 -0.02802 -0.02618 -0.01052 -0.00147 -0.00110 -0.00064 0.00260 -0.02802 1.87782 -0.02581 -0.01460 0.05167 0.00593 0.01341 -0.00278 -0.02618 -0.02581 1.81347 0.06503 0.00587 0.03565 0.00036 0.01088 -0.01052 -0.01460 0.06503 1.82046 0.01351 0.00036 0.03200 -0.00950 -0.00147 0.05167 0.00587 0.01351 0.00190 0.00041 0.00069 -0.00939 -0.00110 0.00593 0.03565 0.00036 0.00041 0.00106 0.00009 -0.00303 -0.00064 0.01341 0.00036 0.03200 0.00069 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.21919163627271E+00 3.33066907387547E-16 2.99915042478926E-01 8.51066229877847E+00 -3.21292275114993E+00 3.30996556409550E-01 1.18753567415394E+01 -2.92425392102101E+00 -1.16036585009859E-01 8.51066229877847E+00 3.21292275114993E+00 3.30996556409550E-01 1.18753567415394E+01 2.92425392102101E+00 -1.16036585009859E-01 1.36066048947711E+01 0.00000000000000E+00 -2.13795295305437E-01 1.69751293836487E+01 0.00000000000000E+00 -7.44740464524955E-01 7.30825596936980E+00 -2.13340484012981E+00 3.33996495130071E+00 6.30198817160932E+00 0.00000000000000E+00 2.52940275119775E+00 7.30825596936981E+00 2.13340484012981E+00 3.33996495130071E+00 Reduced coordinates (xred) 1.57319607893584E-01 1.57319607893584E-01 1.00187285207487E-02 6.87856971703883E-01 1.43963067011644E-01 1.10570133880596E-02 8.27853804015946E-01 3.32826688021182E-01 -3.87622786132921E-03 1.43963067011644E-01 6.87856971703883E-01 1.10570133880596E-02 3.32826688021182E-01 8.27853804015946E-01 -3.87622786132921E-03 6.64945113142363E-01 6.64945113142363E-01 -7.14187926345498E-03 8.29562511435474E-01 8.29562511435474E-01 -2.48782204147565E-02 5.37724095444618E-01 1.76574457355052E-01 1.11572270064609E-01 3.07973684118876E-01 3.07973684118876E-01 8.44952599723828E-02 1.76574457355053E-01 5.37724095444618E-01 1.11572270064609E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.69741E-03 1.31867E-03 (free atoms) 1.30467180408103E-03 -0.00000000000000E+00 1.65248468284042E-03 7.62370705336693E-04 1.16261599522075E-03 -2.50305974793953E-03 -1.01502126129615E-03 -1.31122144105443E-03 1.40555967376015E-04 7.62370705336693E-04 -1.16261599522075E-03 -2.50305974793953E-03 -1.01502126129615E-03 1.31122144105443E-03 1.40555967376015E-04 -1.28755129502642E-03 -0.00000000000000E+00 -1.70705499935308E-03 -1.24212010698822E-03 -0.00000000000000E+00 -2.68112656198100E-04 -1.52248989505044E-04 -6.13716285323554E-04 2.69740679501049E-03 2.03479868886261E-03 -0.00000000000000E+00 -3.47123056183202E-04 -1.52248989505044E-04 6.13716285323554E-04 2.69740679501049E-03 Reduced forces (fred) -1.33485857739345E-02 -1.33485857739345E-02 -4.94678554093434E-02 -9.32225105659013E-04 -1.46679752204143E-02 7.49301938939529E-02 2.63933653310926E-03 1.81307886836650E-02 -4.20760467148521E-03 -1.46679752204143E-02 -9.32225105659013E-04 7.49301938939529E-02 1.81307886836650E-02 2.63933653310926E-03 -4.20760467148521E-03 1.31734194348643E-02 1.31734194348643E-02 5.11014418231369E-02 1.27085959379184E-02 1.27085959379184E-02 8.02607022500516E-03 -2.06766529030691E-03 5.18309813563373E-03 -8.07480581825429E-02 -2.08187873348760E-02 -2.08187873348760E-02 1.03912812813516E-02 5.18309813563373E-03 -2.06766529030691E-03 -8.07480581825429E-02 Scale of Primitive Cell (acell) [bohr] 1.18145201607580E+01 1.18145201607580E+01 2.99354395977300E+01 Real space primitive translations (rprimd) [bohr] 1.02313744592164E+01 -5.90726008037900E+00 0.00000000000000E+00 1.02313744592164E+01 5.90726008037900E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99354395977300E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61855941196917E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18142602384553E+01 1.18142602384553E+01 2.99354395977300E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.43587277760865E-05 0.00000000000000E+00 -1.56634893266819E-06 0.00000000000000E+00 -2.00876510320375E-05 0.00000000000000E+00 -1.56634893266819E-06 0.00000000000000E+00 1.65200544821973E-05 Total energy (etotal) [Ha]= -7.66753473198619E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.49089E-05 Relative = 8.46541E-07 --- Iteration: ( 11/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676874089565 -7.668E+01 1.272E-05 5.833E-01 5.239E-02 5.509E-02 ETOT 2 -76.675737030687 1.137E-03 6.972E-07 1.097E-01 5.202E-02 6.160E-03 ETOT 3 -76.675575106188 1.619E-04 7.865E-06 1.110E-02 5.054E-03 7.364E-03 ETOT 4 -76.675554162869 2.094E-05 9.040E-07 4.485E-03 4.333E-03 4.023E-03 ETOT 5 -76.675549821996 4.341E-06 3.082E-07 6.814E-04 6.933E-04 3.345E-03 ETOT 6 -76.675549114779 7.072E-07 1.708E-07 2.158E-04 5.775E-04 2.957E-03 ETOT 7 -76.675549585354 -4.706E-07 8.089E-08 1.575E-04 3.511E-04 2.606E-03 ETOT 8 -76.675551372207 -1.787E-06 4.228E-08 5.150E-05 1.407E-04 2.503E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.407E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.84864652E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95985282E-05 sigma(3 1)= -1.86545710E-06 sigma(3 3)= -2.03705537E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88552400 2 1.90363 0.89077450 3 1.20000 2.58920018 4 1.90363 0.89077450 5 1.20000 2.58920018 6 1.90363 0.90730457 7 1.20000 2.56829051 8 1.41465 4.65302348 9 1.50737 2.62899550 10 1.41465 4.65302348 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635160369826613 Compensation charge over fine fft grid = 1.635056482058893 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33778 0.04077 0.00000 -0.00005 0.00013 0.00000 -0.00136 0.00219 0.04077 38.78448 0.00000 -0.00014 0.00004 0.00000 0.02786 -0.04130 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01362 0.00000 0.00000 -0.00005 -0.00014 0.00000 0.07305 -0.00003 0.00000 -0.01391 0.00018 0.00013 0.00004 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01375 0.00000 0.00000 -0.01362 0.00000 0.00000 19.65296 0.00000 0.00000 -0.00136 0.02786 0.00000 -0.01391 0.00018 0.00000 19.56287 0.03784 0.00219 -0.04130 0.00000 0.00018 -0.01375 0.00000 0.03784 19.60430 Atom # 10 0.64671 -1.86304 0.00199 0.00198 0.00076 -0.01417 -0.01404 -0.00541 -1.86304 5.43672 -0.00541 -0.00535 -0.00208 0.03865 0.03823 0.01485 0.00199 -0.00541 -0.36383 -0.00083 -0.00151 1.26305 0.00450 0.00812 0.00198 -0.00535 -0.00083 -0.36267 0.00032 0.00450 1.25690 -0.00184 0.00076 -0.00208 -0.00151 0.00032 -0.36200 0.00812 -0.00184 1.25333 -0.01417 0.03865 1.26305 0.00450 0.00812 -1.84216 -0.02326 -0.04184 -0.01404 0.03823 0.00450 1.25690 -0.00184 -0.02326 -1.81085 0.00991 -0.00541 0.01485 0.00812 -0.00184 1.25333 -0.04184 0.00991 -1.79267 Augmentation waves occupancies Rhoij: Atom # 1 1.18536 -0.00151 0.00000 0.04124 -0.04779 0.00000 -0.00009 0.00023 -0.00151 0.00000 0.00000 -0.00003 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19803 0.00000 0.00000 -0.00172 0.00000 0.00000 0.04124 -0.00003 0.00000 0.64173 0.23493 0.00000 -0.00061 -0.00036 -0.04779 0.00025 0.00000 0.23493 0.89305 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00061 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00448 0.03317 0.00240 -0.00158 0.01050 -0.00954 -0.00935 -0.00299 0.03317 0.00234 -0.02812 -0.02631 -0.01034 -0.00148 -0.00111 -0.00063 0.00240 -0.02812 1.87598 -0.02536 -0.01476 0.05156 0.00616 0.01323 -0.00158 -0.02631 -0.02536 1.81198 0.06598 0.00611 0.03563 0.00042 0.01050 -0.01034 -0.01476 0.06598 1.81650 0.01333 0.00041 0.03174 -0.00954 -0.00148 0.05156 0.00611 0.01333 0.00189 0.00042 0.00067 -0.00935 -0.00111 0.00616 0.03563 0.00041 0.00042 0.00106 0.00010 -0.00299 -0.00063 0.01323 0.00042 0.03174 0.00067 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22286427087835E+00 3.33066907387547E-16 3.07523154633213E-01 8.51390393766596E+00 -3.20763568725540E+00 3.25485207817773E-01 1.18758560401864E+01 -2.93130967225516E+00 -1.16541666352351E-01 8.51390393766596E+00 3.20763568725540E+00 3.25485207817772E-01 1.18758560401864E+01 2.93130967225516E+00 -1.16541666352351E-01 1.35988085029431E+01 0.00000000000000E+00 -2.21378158118209E-01 1.69710938667547E+01 0.00000000000000E+00 -7.51830664073275E-01 7.30697230106438E+00 -2.13463008822258E+00 3.35212056240120E+00 6.31526802323394E+00 0.00000000000000E+00 2.52513310596483E+00 7.30697230106438E+00 2.13463008822258E+00 3.35212056240120E+00 Reduced coordinates (xred) 1.57482537232589E-01 1.57482537232589E-01 1.02717997402690E-02 6.87495634370394E-01 1.44553798162954E-01 1.08717630615868E-02 8.28388359904196E-01 3.32218965645887E-01 -3.89269113604269E-03 1.44553798162954E-01 6.87495634370394E-01 1.08717630615868E-02 3.32218965645887E-01 8.28388359904196E-01 -3.89269113604269E-03 6.64494277880319E-01 6.64494277880319E-01 -7.39440940560077E-03 8.29278150463519E-01 8.29278150463519E-01 -2.51124310595898E-02 5.37708563125866E-01 1.76389481807471E-01 1.11966564479644E-01 3.08590231549425E-01 3.08590231549425E-01 8.43437679121445E-02 1.76389481807472E-01 5.37708563125866E-01 1.11966564479644E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.50326E-03 1.10892E-03 (free atoms) 1.19357671777806E-03 -0.00000000000000E+00 9.69180514752092E-04 -1.63155946764880E-03 -3.11319822370406E-04 -2.50325640162434E-03 -1.94927619792730E-04 -7.08819267608606E-06 3.95454740280999E-04 -1.63155946764880E-03 3.11319822370406E-04 -2.50325640162434E-03 -1.94927619792730E-04 7.08819267608606E-06 3.95454740280999E-04 -7.05175998269160E-05 -0.00000000000000E+00 -1.78352377179713E-03 -2.73788482932890E-04 -0.00000000000000E+00 9.01853079141951E-04 5.60885944315342E-04 -1.03872150056391E-03 1.72175267321657E-03 1.68193165123412E-03 -0.00000000000000E+00 6.84588154156632E-04 5.60885944315342E-04 1.03872150056391E-03 1.72175267321657E-03 Reduced forces (fred) -1.22132136866637E-02 -1.22132136866637E-02 -2.90158936936011E-02 1.48556097062991E-02 1.85340905519114E-02 7.49439557768424E-02 1.95271086005030E-03 2.03646325586777E-03 -1.18393555482893E-02 1.85340905519114E-02 1.48556097062991E-02 7.49439557768424E-02 2.03646325586777E-03 1.95271086005030E-03 -1.18393555482893E-02 7.21567790765929E-04 7.21567790765929E-04 5.33961789107091E-02 2.80152687062436E-03 2.80152687062436E-03 -2.70002055069413E-02 -1.18758800750134E-02 3.97405688345264E-04 -5.15468395952061E-02 -1.72102809621870E-02 -1.72102809621870E-02 -2.04956009768608E-02 3.97405688345264E-04 -1.18758800750134E-02 -5.15468395952061E-02 Scale of Primitive Cell (acell) [bohr] 1.18157617385368E+01 1.18157617385368E+01 2.99385854873724E+01 Real space primitive translations (rprimd) [bohr] 1.02324496655729E+01 -5.90788086926841E+00 0.00000000000000E+00 1.02324496655729E+01 5.90788086926841E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99385854873724E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61970034576480E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18155017889191E+01 1.18155017889191E+01 2.99385854873724E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.84864652413060E-05 0.00000000000000E+00 -1.86545709888792E-06 0.00000000000000E+00 -5.95985281685987E-05 0.00000000000000E+00 -1.86545709888792E-06 0.00000000000000E+00 -2.03705537010116E-05 Total energy (etotal) [Ha]= -7.66755513722067E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.04052E-04 Relative =-2.66125E-06 --- Iteration: ( 12/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.693699198145 -7.669E+01 1.720E-04 8.397E+00 1.860E-01 1.878E-01 ETOT 2 -76.677585265688 1.611E-02 1.560E-05 1.529E+00 1.896E-01 1.784E-02 ETOT 3 -76.675370839878 2.214E-03 1.109E-04 1.812E-01 1.944E-02 1.739E-02 ETOT 4 -76.675019970156 3.509E-04 2.276E-05 5.752E-02 1.655E-02 6.078E-03 ETOT 5 -76.674966544341 5.343E-05 4.043E-06 8.164E-03 2.721E-03 8.426E-03 ETOT 6 -76.674937583443 2.896E-05 3.664E-06 3.323E-03 1.917E-03 9.525E-03 ETOT 7 -76.674924604652 1.298E-05 1.382E-06 2.153E-03 1.098E-03 9.411E-03 ETOT 8 -76.674919917787 4.687E-06 1.009E-06 8.240E-04 4.457E-04 9.105E-03 ETOT 9 -76.674919600406 3.174E-07 9.496E-07 4.353E-04 2.673E-04 9.127E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 2.673E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.48697947E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.32452055E-05 sigma(3 1)= -2.88735563E-06 sigma(3 3)= -5.41900210E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88838612 2 1.90363 0.87660444 3 1.20000 2.59490878 4 1.90363 0.87660444 5 1.20000 2.59490878 6 1.90363 0.89229983 7 1.20000 2.57633075 8 1.41465 4.64627348 9 1.50737 2.63467291 10 1.41465 4.64627348 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.627716190986343 Compensation charge over fine fft grid = 1.627830959936098 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04041 0.00000 -0.00004 0.00014 0.00000 -0.00123 0.00238 0.04041 38.78813 0.00000 -0.00017 0.00004 0.00000 0.02596 -0.04483 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01417 0.00000 0.00000 -0.00004 -0.00017 0.00000 0.07305 -0.00003 0.00000 -0.01446 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01427 0.00000 0.00000 -0.01417 0.00000 0.00000 19.67233 0.00000 0.00000 -0.00123 0.02596 0.00000 -0.01446 0.00018 0.00000 19.58089 0.03892 0.00238 -0.04483 0.00000 0.00018 -0.01427 0.00000 0.03892 19.62388 Atom # 10 0.64645 -1.86218 0.00202 0.00199 0.00072 -0.01435 -0.01413 -0.00509 -1.86218 5.43387 -0.00548 -0.00539 -0.00195 0.03916 0.03855 0.01394 0.00202 -0.00548 -0.36303 -0.00093 -0.00141 1.25883 0.00501 0.00762 0.00199 -0.00539 -0.00093 -0.36188 0.00031 0.00501 1.25273 -0.00179 0.00072 -0.00195 -0.00141 0.00031 -0.36120 0.00762 -0.00179 1.24910 -0.01435 0.03916 1.25883 0.00501 0.00762 -1.82045 -0.02584 -0.03926 -0.01413 0.03855 0.00501 1.25273 -0.00179 -0.02584 -1.78938 0.00973 -0.00509 0.01394 0.00762 -0.00179 1.24910 -0.03926 0.00973 -1.77090 Augmentation waves occupancies Rhoij: Atom # 1 1.18801 -0.00151 0.00000 0.04089 -0.05180 0.00000 -0.00007 0.00024 -0.00151 0.00000 0.00000 -0.00000 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19843 0.00000 0.00000 -0.00172 0.00000 0.00000 0.04089 -0.00000 0.00000 0.63338 0.24222 0.00000 -0.00060 -0.00036 -0.05180 0.00026 0.00000 0.24222 0.89334 0.00000 -0.00036 -0.00119 0.00000 0.00000 -0.00172 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 0.00024 -0.00000 0.00000 -0.00036 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00322 0.03207 0.00245 0.00338 0.00935 -0.00964 -0.00918 -0.00281 0.03207 0.00231 -0.02854 -0.02680 -0.00967 -0.00149 -0.00113 -0.00059 0.00245 -0.02854 1.86731 -0.02409 -0.01554 0.05106 0.00699 0.01248 0.00338 -0.02680 -0.02409 1.80442 0.06963 0.00697 0.03539 0.00058 0.00935 -0.00967 -0.01554 0.06963 1.80017 0.01256 0.00056 0.03061 -0.00964 -0.00149 0.05106 0.00697 0.01256 0.00187 0.00046 0.00063 -0.00918 -0.00113 0.00699 0.03539 0.00056 0.00046 0.00106 0.00010 -0.00281 -0.00059 0.01248 0.00058 0.03061 0.00063 0.00010 0.00086 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.24025038917885E+00 3.33066907387547E-16 3.33990329104695E-01 8.52399417263996E+00 -3.18599740649494E+00 2.99171459152020E-01 1.18809749302768E+01 -2.95745378758516E+00 -1.17558697466146E-01 8.52399417263996E+00 3.18599740649494E+00 2.99171459152020E-01 1.18809749302768E+01 2.95745378758516E+00 -1.17558697466146E-01 1.35735152325126E+01 0.00000000000000E+00 -2.49267784075249E-01 1.69599490510591E+01 0.00000000000000E+00 -7.73150484734542E-01 7.30246544905910E+00 -2.14237613290865E+00 3.39901481111150E+00 6.36865802112775E+00 0.00000000000000E+00 2.51399083088080E+00 7.30246544905911E+00 2.14237613290864E+00 3.39901481111150E+00 Reduced coordinates (xred) 1.58239733400797E-01 1.58239733400797E-01 1.11493409926228E-02 6.85757114125858E-01 1.46792475185552E-01 9.98700957086933E-03 8.30366467040987E-01 3.30063795871499E-01 -3.92437112838611E-03 1.46792475185552E-01 6.85757114125858E-01 9.98700957086933E-03 3.30063795871499E-01 8.30366467040987E-01 -3.92437112838611E-03 6.62871436996809E-01 6.62871436996809E-01 -8.32111375973177E-03 8.28250133166659E-01 8.28250133166659E-01 -2.58094850112108E-02 5.37829986331910E-01 1.75411304950201E-01 1.13466684109222E-01 3.11017553072340E-01 3.11017553072340E-01 8.39226126725090E-02 1.75411304950202E-01 5.37829986331910E-01 1.13466684109222E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.12686E-03 3.77075E-03 (free atoms) 5.30525750787103E-04 -0.00000000000000E+00 1.61914032152323E-04 -9.12685528375744E-03 -5.53604172972184E-03 8.44699087098013E-04 2.42032045217045E-03 4.38721855718188E-03 3.21347636861339E-05 -9.12685528375744E-03 5.53604172972184E-03 8.44699087098013E-04 2.42032045217045E-03 -4.38721855718188E-03 3.21347636861339E-05 4.35427358572199E-03 -0.00000000000000E+00 -1.06244135720299E-03 2.58843925328010E-03 -0.00000000000000E+00 3.81530605859426E-03 2.41940920077135E-03 -5.45420395583811E-04 -5.31091510504562E-03 1.10101267184208E-03 -0.00000000000000E+00 5.95338377497935E-03 2.41940920077135E-03 5.45420395583811E-04 -5.31091510504562E-03 Reduced forces (fred) -5.43174660849326E-03 -5.43174660849326E-03 -4.85030648188125E-03 6.07192323629882E-02 1.26169962592045E-01 -2.53038566387891E-02 1.15403057667359E-03 -5.07145557275794E-02 -9.62630913014052E-04 1.26169962592045E-01 6.07192323629882E-02 -2.53038566387891E-02 -5.07145557275794E-02 1.15403057667359E-03 -9.62630913014052E-04 -4.45808912133057E-02 -4.45808912133057E-02 3.18265571733304E-02 -2.65015338358893E-02 -2.65015338358893E-02 -1.14291537678163E-01 -2.79950923081586E-02 -2.15467732896936E-02 1.59094092193875E-01 -1.12726325485871E-02 -1.12726325485871E-02 -1.78339922297431E-01 -2.15467732896936E-02 -2.79950923081586E-02 1.59094092193875E-01 Scale of Primitive Cell (acell) [bohr] 1.18226583946551E+01 1.18226583946551E+01 2.99560601228079E+01 Real space primitive translations (rprimd) [bohr] 1.02384221697713E+01 -5.91132919732755E+00 0.00000000000000E+00 1.02384221697713E+01 5.91132919732755E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99560601228079E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62604231580770E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18223982933093E+01 1.18223982933093E+01 2.99560601228079E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.48697946632334E-05 0.00000000000000E+00 -2.88735563458527E-06 0.00000000000000E+00 -9.32452054567259E-05 0.00000000000000E+00 -2.88735563458527E-06 0.00000000000000E+00 -5.41900210103098E-05 Total energy (etotal) [Ha]= -7.66749196004063E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.31772E-04 Relative = 8.23958E-06 --- Iteration: ( 13/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.680979976790 -7.668E+01 7.183E-02 1.967E+00 9.465E-02 9.996E-02 ETOT 2 -76.676045878100 4.934E-03 1.210E-04 1.826E-01 8.325E-02 1.670E-02 ETOT 3 -76.675691930198 3.539E-04 1.730E-05 3.515E-02 7.371E-03 1.257E-02 ETOT 4 -76.675576111022 1.158E-04 7.056E-06 9.193E-03 6.705E-03 5.861E-03 ETOT 5 -76.675562262069 1.385E-05 1.293E-06 1.669E-03 1.772E-03 5.181E-03 ETOT 6 -76.675541583154 2.068E-05 1.193E-06 7.323E-04 6.060E-04 4.685E-03 ETOT 7 -76.675541212304 3.708E-07 5.492E-07 4.475E-04 5.843E-04 4.212E-03 ETOT 8 -76.675546519720 -5.307E-06 3.127E-07 2.301E-04 2.042E-04 4.284E-03 ETOT 9 -76.675564309191 -1.779E-05 2.703E-07 1.201E-04 4.945E-04 4.296E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.945E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.31248196E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.84083148E-06 sigma(3 1)= -2.47121558E-06 sigma(3 3)= 3.09401277E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88619504 2 1.90363 0.88424801 3 1.20000 2.59256524 4 1.90363 0.88424801 5 1.20000 2.59256524 6 1.90363 0.90001518 7 1.20000 2.57717163 8 1.41465 4.63555844 9 1.50737 2.63437635 10 1.41465 4.63555844 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631849438933864 Compensation charge over fine fft grid = 1.631704707497947 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33796 0.04229 0.00000 -0.00004 0.00014 0.00000 -0.00128 0.00225 0.04229 38.77087 0.00000 -0.00016 0.00004 0.00000 0.02667 -0.04230 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01141 0.00000 0.00000 -0.00004 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01170 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01152 0.00000 0.00000 -0.01141 0.00000 0.00000 19.57874 0.00000 0.00000 -0.00128 0.02667 0.00000 -0.01170 0.00018 0.00000 19.48827 0.03844 0.00225 -0.04230 0.00000 0.00018 -0.01152 0.00000 0.03844 19.53054 Atom # 10 0.64710 -1.86430 0.00201 0.00199 0.00074 -0.01428 -0.01414 -0.00527 -1.86430 5.44085 -0.00545 -0.00539 -0.00202 0.03897 0.03853 0.01444 0.00201 -0.00545 -0.36438 -0.00088 -0.00146 1.26609 0.00473 0.00788 0.00199 -0.00539 -0.00088 -0.36322 0.00032 0.00473 1.25989 -0.00183 0.00074 -0.00202 -0.00146 0.00032 -0.36254 0.00788 -0.00183 1.25629 -0.01428 0.03897 1.26609 0.00473 0.00788 -1.85848 -0.02442 -0.04058 -0.01414 0.03853 0.00473 1.25989 -0.00183 -0.02442 -1.82689 0.00990 -0.00527 0.01444 0.00788 -0.00183 1.25629 -0.04058 0.00990 -1.80855 Augmentation waves occupancies Rhoij: Atom # 1 1.18740 -0.00151 0.00000 0.04095 -0.04861 0.00000 -0.00008 0.00023 -0.00151 0.00000 0.00000 -0.00002 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19667 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04095 -0.00002 0.00000 0.63814 0.23886 0.00000 -0.00060 -0.00036 -0.04861 0.00025 0.00000 0.23886 0.89385 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00171 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00414 0.03264 0.00242 0.00086 0.01000 -0.00961 -0.00930 -0.00290 0.03264 0.00232 -0.02838 -0.02662 -0.01003 -0.00148 -0.00112 -0.00061 0.00242 -0.02838 1.87172 -0.02461 -0.01483 0.05141 0.00653 0.01287 0.00086 -0.02662 -0.02461 1.80836 0.06800 0.00649 0.03550 0.00049 0.01000 -0.01003 -0.01483 0.06800 1.80912 0.01296 0.00047 0.03117 -0.00961 -0.00148 0.05141 0.00649 0.01296 0.00189 0.00044 0.00065 -0.00930 -0.00112 0.00653 0.03550 0.00047 0.00044 0.00106 0.00010 -0.00290 -0.00061 0.01287 0.00049 0.03117 0.00065 0.00010 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23203980659302E+00 3.33066907387547E-16 3.24148831852430E-01 8.51560993063083E+00 -3.19999387513856E+00 3.13360465142862E-01 1.18782888288385E+01 -2.94346341548037E+00 -1.17236906493439E-01 8.51560993063083E+00 3.19999387513856E+00 3.13360465142862E-01 1.18782888288385E+01 2.94346341548037E+00 -1.17236906493439E-01 1.35867850834121E+01 0.00000000000000E+00 -2.38806456878737E-01 1.69655033852713E+01 0.00000000000000E+00 -7.62829078861273E-01 7.30717052266077E+00 -2.13939503503668E+00 3.37410149219461E+00 6.34468404558706E+00 0.00000000000000E+00 2.52140088161473E+00 7.30717052266078E+00 2.13939503503667E+00 3.37410149219461E+00 Reduced coordinates (xred) 1.57881872270594E-01 1.57881872270594E-01 1.08237652137231E-02 6.86719033864340E-01 1.45238813085132E-01 1.04635271476576E-02 8.29278362900605E-01 3.31206403309488E-01 -3.91469789669297E-03 1.45238813085132E-01 6.86719033864340E-01 1.04635271476576E-02 3.31206403309488E-01 8.29278362900605E-01 -3.91469789669297E-03 6.63700695372465E-01 6.63700695372465E-01 -7.97406859683906E-03 8.28747663632043E-01 8.28747663632043E-01 -2.54718883316968E-02 5.37954493316294E-01 1.75941270445535E-01 1.12665784263610E-01 3.09931391946123E-01 3.09931391946123E-01 8.41929646832618E-02 1.75941270445535E-01 5.37954493316294E-01 1.12665784263610E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.29551E-03 1.87012E-03 (free atoms) 7.33066301064955E-04 -0.00000000000000E+00 1.20238561523415E-03 -4.29551062931764E-03 -2.14181099519668E-03 7.56232608613383E-04 6.94671382579983E-04 1.69886752727560E-03 -1.68859705338422E-04 -4.29551062931764E-03 2.14181099519668E-03 7.56232608613383E-04 6.94671382579983E-04 -1.69886752727560E-03 -1.68859705338422E-04 1.67009626230728E-03 -0.00000000000000E+00 -9.66432439313263E-04 7.99363097991559E-04 -0.00000000000000E+00 2.14260223318208E-03 1.56468568266054E-03 -5.47648767460859E-04 -3.40206996051213E-03 8.69781466790437E-04 -0.00000000000000E+00 3.25083870537137E-03 1.56468568266054E-03 5.47648767460859E-04 -3.40206996051213E-03 Reduced forces (fred) -7.50339298565288E-03 -7.50339298565288E-03 -3.60089012389295E-02 3.13097502496136E-02 5.66247361099318E-02 -2.26475641193649E-02 2.92942626438773E-03 -1.71502201320425E-02 5.05699034962414E-03 5.66247361099318E-02 3.13097502496136E-02 -2.26475641193649E-02 -1.71502201320425E-02 2.92942626438773E-03 5.05699034962414E-03 -1.70944818521281E-02 -1.70944818521281E-02 2.89426036210123E-02 -8.18198224873545E-03 -8.18198224873545E-03 -6.41663965631683E-02 -1.92519867403206E-02 -1.27790902822373E-02 1.01884786098471E-01 -8.90275838281639E-03 -8.90275838281639E-03 -9.73557304763758E-02 -1.27790902822373E-02 -1.92519867403206E-02 1.01884786098471E-01 Scale of Primitive Cell (acell) [bohr] 1.18194303405346E+01 1.18194303405346E+01 2.99478809316238E+01 Real space primitive translations (rprimd) [bohr] 1.02356266749029E+01 -5.90971517026728E+00 0.00000000000000E+00 1.02356266749029E+01 5.90971517026728E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99478809316238E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62307296708924E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18191703102067E+01 1.18191703102067E+01 2.99478809316238E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.31248195518523E-05 0.00000000000000E+00 -2.47121558132942E-06 0.00000000000000E+00 -2.84083148280529E-06 0.00000000000000E+00 -2.47121558132942E-06 0.00000000000000E+00 3.09401277039362E-05 Total energy (etotal) [Ha]= -7.66755643091908E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.44709E-04 Relative =-8.40830E-06 --- Iteration: ( 14/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.788054070035 -7.679E+01 1.278E-01 4.565E+01 4.744E-01 4.778E-01 ETOT 2 -76.679141118689 1.089E-01 1.477E-03 3.293E+00 4.215E-01 5.631E-02 ETOT 3 -76.672820661975 6.320E-03 3.192E-04 7.046E-01 3.785E-02 2.221E-02 ETOT 4 -76.670567853148 2.253E-03 1.319E-04 1.737E-01 2.598E-02 1.590E-02 ETOT 5 -76.670174674116 3.932E-04 4.929E-05 3.616E-02 8.454E-03 2.230E-02 ETOT 6 -76.669405861250 7.688E-04 3.059E-05 2.001E-02 3.418E-03 2.247E-02 ETOT 7 -76.669130182818 2.757E-04 7.441E-06 1.090E-02 2.746E-03 2.226E-02 ETOT 8 -76.668890048783 2.401E-04 5.831E-06 5.582E-03 1.003E-03 2.180E-02 ETOT 9 -76.668660511925 2.295E-04 5.219E-06 3.548E-03 2.134E-03 2.166E-02 ETOT 10 -76.668614968907 4.554E-05 2.038E-06 2.219E-03 1.160E-03 2.198E-02 ETOT 11 -76.668607245632 7.723E-06 1.735E-06 1.142E-03 1.632E-03 2.213E-02 ETOT 12 -76.668664204782 -5.696E-05 1.016E-06 6.301E-04 1.061E-03 2.226E-02 ETOT 13 -76.668765513472 -1.013E-04 6.417E-07 2.749E-04 6.061E-04 2.271E-02 ETOT 14 -76.668836949717 -7.144E-05 5.185E-07 1.402E-04 3.679E-04 2.308E-02 ETOT 15 -76.668903010418 -6.606E-05 3.500E-07 5.654E-05 3.900E-04 2.347E-02 At SCF step 15, forces are converged : for the second time, max diff in force= 3.900E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.40003222E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.40600205E-05 sigma(3 1)= 2.61623954E-06 sigma(3 3)= -1.60886899E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88255568 2 1.90363 0.93851978 3 1.20000 2.59546024 4 1.90363 0.93851978 5 1.20000 2.59546024 6 1.90363 0.92167654 7 1.20000 2.61587917 8 1.41465 4.69222267 9 1.50737 2.62115307 10 1.41465 4.69222267 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.649384187270130 Compensation charge over fine fft grid = 1.649407745499405 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04005 0.00000 -0.00007 0.00012 0.00000 -0.00139 0.00180 0.04005 38.79268 0.00000 -0.00008 0.00001 0.00000 0.02729 -0.03355 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01459 0.00000 0.00000 -0.00007 -0.00008 0.00000 0.07304 -0.00003 0.00000 -0.01491 0.00018 0.00012 0.00001 0.00000 -0.00003 0.07302 0.00000 0.00018 -0.01480 0.00000 0.00000 -0.01459 0.00000 0.00000 19.68643 0.00000 0.00000 -0.00139 0.02729 0.00000 -0.01491 0.00018 0.00000 19.59953 0.03573 0.00180 -0.03355 0.00000 0.00018 -0.01480 0.00000 0.03573 19.63847 Atom # 10 0.64686 -1.86355 0.00189 0.00195 0.00083 -0.01344 -0.01378 -0.00591 -1.86355 5.43845 -0.00514 -0.00524 -0.00227 0.03670 0.03738 0.01625 0.00189 -0.00514 -0.36476 -0.00059 -0.00167 1.26787 0.00323 0.00900 0.00195 -0.00524 -0.00059 -0.36361 0.00035 0.00323 1.26176 -0.00194 0.00083 -0.00227 -0.00167 0.00035 -0.36294 0.00900 -0.00194 1.25819 -0.01344 0.03670 1.26787 0.00323 0.00900 -1.86655 -0.01680 -0.04629 -0.01378 0.03738 0.00323 1.26176 -0.00194 -0.01680 -1.83537 0.01029 -0.00591 0.01625 0.00900 -0.00194 1.25819 -0.04629 0.01029 -1.81714 Augmentation waves occupancies Rhoij: Atom # 1 1.18107 -0.00150 0.00000 0.03604 -0.03699 0.00000 -0.00011 0.00019 -0.00150 0.00000 0.00000 -0.00008 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18779 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03604 -0.00008 0.00000 0.65412 0.21943 0.00000 -0.00063 -0.00036 -0.03699 0.00021 0.00000 0.21943 0.89231 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00063 -0.00036 0.00000 0.00000 0.00000 0.00019 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00730 0.03536 0.00549 -0.01307 0.01422 -0.00895 -0.00967 -0.00319 0.03536 0.00237 -0.02675 -0.02505 -0.01147 -0.00143 -0.00104 -0.00070 0.00549 -0.02675 1.88900 -0.03072 -0.01404 0.05237 0.00424 0.01441 -0.01307 -0.02505 -0.03072 1.83115 0.05304 0.00410 0.03607 -0.00000 0.01422 -0.01147 -0.01404 0.05304 1.84865 0.01452 0.00003 0.03380 -0.00895 -0.00143 0.05237 0.00410 0.01452 0.00193 0.00032 0.00075 -0.00967 -0.00104 0.00424 0.03607 0.00003 0.00032 0.00106 0.00008 -0.00319 -0.00070 0.01441 -0.00000 0.03380 0.00075 0.00008 0.00101 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.19114529165881E+00 3.33066907387547E-16 2.81533041027073E-01 8.47553173470041E+00 -3.26508939171062E+00 3.83860149859586E-01 1.18600453265054E+01 -2.87858260922878E+00 -1.16187261897971E-01 8.47553173470041E+00 3.26508939171062E+00 3.83860149859585E-01 1.18600453265054E+01 2.87858260922878E+00 -1.16187261897971E-01 1.36416391166033E+01 0.00000000000000E+00 -1.92180731218272E-01 1.69849601207542E+01 0.00000000000000E+00 -7.17361221878136E-01 7.32988117035475E+00 -2.12653279005564E+00 3.25547988915558E+00 6.22902030778981E+00 0.00000000000000E+00 2.55163436970918E+00 7.32988117035475E+00 2.12653279005564E+00 3.25547988915558E+00 Reduced coordinates (xred) 1.56135045595007E-01 1.56135045595007E-01 9.41589318754389E-03 6.91379447240732E-01 1.37995221031730E-01 1.28382308408514E-02 8.24221953964132E-01 3.36344894968148E-01 -3.88589148823665E-03 1.37995221031730E-01 6.91379447240732E-01 1.28382308408514E-02 3.36344894968148E-01 8.24221953964132E-01 -3.88589148823665E-03 6.67452513374692E-01 6.67452513374692E-01 -6.42749863836166E-03 8.31033149701811E-01 8.31033149701811E-01 -2.39921986330584E-02 5.38841298349859E-01 1.78425529789085E-01 1.08879763450353E-01 3.04770946127442E-01 3.04770946127442E-01 8.53395984755380E-02 1.78425529789085E-01 5.38841298349859E-01 1.08879763450353E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.34703E-02 1.11141E-02 (free atoms) 3.89625581989809E-04 -0.00000000000000E+00 9.40529081696448E-04 2.22331550232336E-02 1.23793666432204E-02 -1.56445755389882E-02 -6.79270139270238E-03 -1.09520784049150E-02 1.42994315300230E-03 2.22331550232336E-02 -1.23793666432204E-02 -1.56445755389882E-02 -6.79270139270238E-03 1.09520784049150E-02 1.42994315300230E-03 -1.12772634966795E-02 -0.00000000000000E+00 -2.37556268536167E-03 -9.28682559873270E-03 -0.00000000000000E+00 -8.32182255828877E-03 -6.43911591651123E-03 3.83892652438712E-03 2.34703234305777E-02 2.17178808538240E-03 -0.00000000000000E+00 -8.75452592722973E-03 -6.43911591651123E-03 -3.83892652438712E-03 2.34703234305777E-02 Reduced forces (fred) -3.98165522909472E-03 -3.98165522909472E-03 -2.81216032584871E-02 -1.54163683260632E-01 -3.00245688451757E-01 4.67769210986344E-01 4.79617428311813E-03 1.34035546579809E-01 -4.27549714447845E-02 -3.00245688451757E-01 -1.54163683260632E-01 4.67769210986344E-01 1.34035546579809E-01 4.79617428311813E-03 -4.27549714447845E-02 1.15244422458398E-01 1.15244422458398E-01 7.10287780074918E-02 9.49037727914178E-02 9.49037727914178E-02 2.48820580805023E-01 8.84530216493932E-02 4.31519896478092E-02 -7.01757273334480E-01 -2.21939004684621E-02 -2.21939004684621E-02 2.61758312031813E-01 4.31519896478092E-02 8.84530216493932E-02 -7.01757273334480E-01 Scale of Primitive Cell (acell) [bohr] 1.18004425752369E+01 1.18004425752369E+01 2.98997700398203E+01 Real space primitive translations (rprimd) [bohr] 1.02191832701551E+01 -5.90022128761845E+00 0.00000000000000E+00 1.02191832701551E+01 5.90022128761845E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.98997700398203E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.60563974072243E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18001829626445E+01 1.18001829626445E+01 2.98997700398203E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.40003221652223E-06 0.00000000000000E+00 2.61623953661977E-06 0.00000000000000E+00 -5.40600204512218E-05 0.00000000000000E+00 2.61623953661977E-06 0.00000000000000E+00 -1.60886899015791E-05 Total energy (etotal) [Ha]= -7.66689030104183E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.66130E-03 Relative = 8.68802E-05 --- Iteration: ( 15/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.784418413186 -7.678E+01 1.491E-03 4.561E+01 4.480E-01 4.714E-01 ETOT 2 -76.689588640035 9.483E-02 1.136E-04 6.664E+00 4.412E-01 3.566E-02 ETOT 3 -76.679434187259 1.015E-02 5.164E-04 8.728E-01 3.771E-02 5.538E-02 ETOT 4 -76.677413752531 2.020E-03 1.567E-04 2.867E-01 3.757E-02 1.989E-02 ETOT 5 -76.677036500986 3.773E-04 1.517E-05 4.108E-02 6.062E-03 1.392E-02 ETOT 6 -76.676613023052 4.235E-04 1.660E-05 2.233E-02 4.705E-03 9.945E-03 ETOT 7 -76.676428154557 1.849E-04 5.763E-06 1.429E-02 2.494E-03 7.662E-03 ETOT 8 -76.676219106119 2.090E-04 2.428E-06 4.973E-03 1.189E-03 6.477E-03 ETOT 9 -76.676009985394 2.091E-04 2.255E-06 2.686E-03 9.210E-04 5.567E-03 ETOT 10 -76.675840048761 1.699E-04 7.762E-07 1.590E-03 1.811E-03 3.995E-03 ETOT 11 -76.675711146774 1.289E-04 6.965E-07 7.404E-04 1.388E-03 2.879E-03 ETOT 12 -76.675666986873 4.416E-05 5.861E-07 4.761E-04 4.134E-04 2.512E-03 ETOT 13 -76.675646903442 2.008E-05 3.441E-07 3.057E-04 2.105E-04 2.353E-03 At SCF step 13, forces are converged : for the second time, max diff in force= 2.105E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.72169456E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.79760773E-05 sigma(3 1)= -2.21530124E-06 sigma(3 3)= -5.76523067E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88413911 2 1.90363 0.88780620 3 1.20000 2.58858679 4 1.90363 0.88780620 5 1.20000 2.58858679 6 1.90363 0.90440891 7 1.20000 2.57262845 8 1.41465 4.64833501 9 1.50737 2.63902269 10 1.41465 4.64833501 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634271508136672 Compensation charge over fine fft grid = 1.634262095287566 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33768 0.03996 0.00000 -0.00004 0.00014 0.00000 -0.00128 0.00221 0.03996 38.79280 0.00000 -0.00015 0.00003 0.00000 0.02665 -0.04150 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01480 0.00000 0.00000 -0.00004 -0.00015 0.00000 0.07305 -0.00003 0.00000 -0.01509 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01492 0.00000 0.00000 -0.01480 0.00000 0.00000 19.69337 0.00000 0.00000 -0.00128 0.02665 0.00000 -0.01509 0.00018 0.00000 19.60354 0.03819 0.00221 -0.04150 0.00000 0.00018 -0.01492 0.00000 0.03819 19.64526 Atom # 10 0.64647 -1.86224 0.00200 0.00198 0.00075 -0.01424 -0.01405 -0.00536 -1.86224 5.43407 -0.00544 -0.00535 -0.00206 0.03885 0.03826 0.01469 0.00200 -0.00544 -0.36336 -0.00084 -0.00149 1.26052 0.00456 0.00802 0.00198 -0.00535 -0.00084 -0.36218 0.00032 0.00456 1.25427 -0.00183 0.00075 -0.00206 -0.00149 0.00032 -0.36150 0.00802 -0.00183 1.25065 -0.01424 0.03885 1.26052 0.00456 0.00802 -1.82884 -0.02355 -0.04129 -0.01405 0.03826 0.00456 1.25427 -0.00183 -0.02355 -1.79703 0.00990 -0.00536 0.01469 0.00802 -0.00183 1.25065 -0.04129 0.00990 -1.77858 Augmentation waves occupancies Rhoij: Atom # 1 1.18553 -0.00150 0.00000 0.04050 -0.04749 0.00000 -0.00008 0.00023 -0.00150 0.00000 0.00000 -0.00002 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19381 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04050 -0.00002 0.00000 0.64017 0.23683 0.00000 -0.00060 -0.00036 -0.04749 0.00025 0.00000 0.23683 0.89253 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00171 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00434 0.03304 0.00234 -0.00118 0.01017 -0.00959 -0.00934 -0.00296 0.03304 0.00233 -0.02828 -0.02636 -0.01021 -0.00148 -0.00111 -0.00062 0.00234 -0.02828 1.87458 -0.02479 -0.01430 0.05163 0.00626 0.01307 -0.00118 -0.02636 -0.02479 1.81163 0.06657 0.00621 0.03561 0.00044 0.01017 -0.01021 -0.01430 0.06657 1.81467 0.01316 0.00043 0.03148 -0.00959 -0.00148 0.05163 0.00621 0.01316 0.00190 0.00043 0.00067 -0.00934 -0.00111 0.00626 0.03561 0.00043 0.00043 0.00106 0.00010 -0.00296 -0.00062 0.01307 0.00044 0.03148 0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22800726464683E+00 3.33066907387547E-16 3.22067091451688E-01 8.50854976338840E+00 -3.20897904906938E+00 3.20899281561131E-01 1.18754755503320E+01 -2.93562290950523E+00 -1.17248936766749E-01 8.50854976338840E+00 3.20897904906938E+00 3.20899281561131E-01 1.18754755503320E+01 2.93562290950523E+00 -1.17248936766749E-01 1.35925200948301E+01 0.00000000000000E+00 -2.36134975484025E-01 1.69664607654153E+01 0.00000000000000E+00 -7.57476292934513E-01 7.31103562109017E+00 -2.13791551020559E+00 3.36003688394735E+00 6.33331580730523E+00 0.00000000000000E+00 2.52658487867544E+00 7.31103562109018E+00 2.13791551020559E+00 3.36003688394735E+00 Reduced coordinates (xred) 1.57719103178518E-01 1.57719103178518E-01 1.07565866999432E-02 6.87283458749014E-01 1.44165003420563E-01 1.07175834963553E-02 8.28657353489259E-01 3.31804318409558E-01 -3.91594915246682E-03 1.44165003420563E-01 6.87283458749014E-01 1.07175834963553E-02 3.31804318409558E-01 8.28657353489259E-01 -3.91594915246682E-03 6.64124923996151E-01 6.64124923996151E-01 -7.88657520156443E-03 8.28974273181380E-01 8.28974273181380E-01 -2.52986400484939E-02 5.38134868230085E-01 1.76293500065860E-01 1.12220493855107E-01 3.09443197422234E-01 3.09443197422234E-01 8.43843721497219E-02 1.76293500065860E-01 5.38134868230085E-01 1.12220493855107E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35258E-03 9.38592E-04 (free atoms) 4.45472104648678E-04 -0.00000000000000E+00 3.58576205816853E-04 -8.09893624476886E-04 -1.03463480737283E-04 -2.35258393626676E-03 -4.02860420931363E-04 7.34020301464866E-05 3.82138029083708E-04 -8.09893624476886E-04 1.03463480737283E-04 -2.35258393626676E-03 -4.02860420931363E-04 -7.34020301464866E-05 3.82138029083708E-04 -1.30016794946117E-04 -0.00000000000000E+00 -1.12642262029266E-03 -3.99710287943012E-04 -0.00000000000000E+00 6.78364661270663E-04 1.26116993406623E-03 -9.15471935799740E-04 1.72943154808952E-03 -1.25767990755004E-05 -0.00000000000000E+00 5.71510471392206E-04 1.26116993406623E-03 9.15471935799740E-04 1.72943154808952E-03 Reduced forces (fred) -4.55869695244153E-03 -4.55869695244153E-03 -1.07362678229355E-02 7.67666330349308E-03 8.89927740828887E-03 7.04396187085448E-02 4.55632527164504E-03 3.68894330519432E-03 -1.14417414179092E-02 8.89927740828887E-03 7.67666330349308E-03 7.04396187085448E-02 3.68894330519432E-03 4.55632527164504E-03 -1.14417414179092E-02 1.33051466231431E-03 1.33051466231431E-03 3.37266520675153E-02 4.09039769828547E-03 4.09039769828547E-03 -2.03111767230219E-02 -1.83150687659643E-02 -7.49705942317459E-03 -5.17815738482289E-02 1.28703492359347E-04 1.28703492359347E-04 -1.71118144063715E-02 -7.49705942317459E-03 -1.83150687659643E-02 -5.17815738482289E-02 Scale of Primitive Cell (acell) [bohr] 1.18168661645966E+01 1.18168661645966E+01 2.99413838642132E+01 Real space primitive translations (rprimd) [bohr] 1.02334060985407E+01 -5.90843308229831E+00 0.00000000000000E+00 1.02334060985407E+01 5.90843308229831E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99413838642132E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62071544707367E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18166061906813E+01 1.18166061906813E+01 2.99413838642132E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.72169456303178E-05 0.00000000000000E+00 -2.21530123545454E-06 0.00000000000000E+00 -9.79760773366889E-05 0.00000000000000E+00 -2.21530123545454E-06 0.00000000000000E+00 -5.76523067406942E-05 Total energy (etotal) [Ha]= -7.66756469034425E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.74389E-03 Relative =-8.79574E-05 --- Iteration: ( 16/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678195970363 -7.668E+01 2.166E-05 1.138E+00 6.653E-02 6.826E-02 ETOT 2 -76.675958500222 2.237E-03 2.354E-06 1.980E-01 6.832E-02 6.263E-03 ETOT 3 -76.675662279551 2.962E-04 1.602E-05 2.671E-02 6.731E-03 6.492E-03 ETOT 4 -76.675617869588 4.441E-05 2.653E-06 8.324E-03 5.992E-03 2.651E-03 ETOT 5 -76.675611714475 6.155E-06 4.979E-07 1.301E-03 9.002E-04 3.551E-03 ETOT 6 -76.675612517164 -8.027E-07 3.598E-07 4.721E-04 7.479E-04 3.912E-03 ETOT 7 -76.675614658511 -2.141E-06 1.529E-07 3.316E-04 4.287E-04 3.906E-03 ETOT 8 -76.675619074997 -4.416E-06 9.971E-08 1.440E-04 1.886E-04 3.801E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.886E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52475420E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.98376314E-05 sigma(3 1)= -2.15430943E-06 sigma(3 3)= -3.34540070E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88476211 2 1.90363 0.88297502 3 1.20000 2.58985939 4 1.90363 0.88297502 5 1.20000 2.58985939 6 1.90363 0.89893418 7 1.20000 2.58191414 8 1.41465 4.64447528 9 1.50737 2.63133120 10 1.41465 4.64447528 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631149226814622 Compensation charge over fine fft grid = 1.631045863022994 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04074 0.00000 -0.00004 0.00014 0.00000 -0.00122 0.00227 0.04074 38.78622 0.00000 -0.00016 0.00003 0.00000 0.02568 -0.04270 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01366 0.00000 0.00000 -0.00004 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01395 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01377 0.00000 0.00000 -0.01366 0.00000 0.00000 19.65561 0.00000 0.00000 -0.00122 0.02568 0.00000 -0.01395 0.00018 0.00000 19.56536 0.03866 0.00227 -0.04270 0.00000 0.00018 -0.01377 0.00000 0.03866 19.60771 Atom # 10 0.64664 -1.86281 0.00201 0.00198 0.00073 -0.01427 -0.01411 -0.00521 -1.86281 5.43595 -0.00545 -0.00538 -0.00200 0.03895 0.03845 0.01428 0.00201 -0.00545 -0.36354 -0.00088 -0.00145 1.26158 0.00473 0.00781 0.00198 -0.00538 -0.00088 -0.36237 0.00032 0.00473 1.25534 -0.00182 0.00073 -0.00200 -0.00145 0.00032 -0.36169 0.00781 -0.00182 1.25170 -0.01427 0.03895 1.26158 0.00473 0.00781 -1.83469 -0.02444 -0.04025 -0.01411 0.03845 0.00473 1.25534 -0.00182 -0.02444 -1.80290 0.00985 -0.00521 0.01428 0.00781 -0.00182 1.25170 -0.04025 0.00985 -1.78434 Augmentation waves occupancies Rhoij: Atom # 1 1.18665 -0.00150 0.00000 0.04007 -0.04875 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19310 0.00000 0.00000 -0.00171 0.00000 0.00000 0.04007 -0.00001 0.00000 0.63698 0.23992 0.00000 -0.00060 -0.00036 -0.04875 0.00025 0.00000 0.23992 0.89272 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00171 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00379 0.03258 0.00294 0.00088 0.01000 -0.00957 -0.00928 -0.00286 0.03258 0.00232 -0.02838 -0.02658 -0.00991 -0.00148 -0.00112 -0.00061 0.00294 -0.02838 1.86967 -0.02480 -0.01498 0.05141 0.00653 0.01276 0.00088 -0.02658 -0.02480 1.80885 0.06763 0.00649 0.03550 0.00049 0.01000 -0.00991 -0.01498 0.06763 1.80839 0.01285 0.00047 0.03104 -0.00957 -0.00148 0.05141 0.00649 0.01285 0.00188 0.00044 0.00065 -0.00928 -0.00112 0.00653 0.03550 0.00047 0.00044 0.00106 0.00010 -0.00286 -0.00061 0.01276 0.00049 0.03104 0.00065 0.00010 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23431767038050E+00 3.33066907387547E-16 3.34957191727326E-01 8.51272153025101E+00 -3.20158045010124E+00 3.12623228370411E-01 1.18772124730850E+01 -2.94635857321350E+00 -1.17962196997854E-01 8.51272153025101E+00 3.20158045010124E+00 3.12623228370411E-01 1.18772124730850E+01 2.94635857321350E+00 -1.17962196997854E-01 1.35822700923027E+01 0.00000000000000E+00 -2.49372734046428E-01 1.69623762284844E+01 0.00000000000000E+00 -7.67638484107274E-01 7.31231554132511E+00 -2.14310800600108E+00 3.37772918384648E+00 6.35563714303529E+00 0.00000000000000E+00 2.52238548234973E+00 7.31231554132512E+00 2.14310800600108E+00 3.37772918384648E+00 Reduced coordinates (xred) 1.57979997778359E-01 1.57979997778359E-01 1.11837402570272E-02 6.86655034959006E-01 1.44951421483246E-01 1.04380412505194E-02 8.29401716841431E-01 3.30881342113829E-01 -3.93858858372033E-03 1.44951421483246E-01 6.86655034959006E-01 1.04380412505194E-02 3.30881342113829E-01 8.29401716841431E-01 -3.93858858372033E-03 6.63424937710159E-01 6.63424937710159E-01 -8.32619795496227E-03 8.28525961884381E-01 8.28525961884381E-01 -2.56303480850250E-02 5.38475155951761E-01 1.75863824138155E-01 1.12777533319753E-01 3.10440607282292E-01 3.10440607282292E-01 8.42188338074552E-02 1.75863824138156E-01 5.38475155951761E-01 1.12777533319753E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.80123E-03 1.58329E-03 (free atoms) 1.39395326020735E-04 -0.00000000000000E+00 3.31525539203989E-04 -3.80123144770300E-03 -2.21356983112288E-03 -6.34533391281276E-04 7.77421464867689E-04 1.78392191333111E-03 7.23578628691373E-05 -3.80123144770300E-03 2.21356983112288E-03 -6.34533391281276E-04 7.77421464867689E-04 -1.78392191333111E-03 7.23578628691373E-05 1.53019705393627E-03 -0.00000000000000E+00 -6.33568691944824E-04 8.44731162864782E-04 -0.00000000000000E+00 2.00925605694839E-03 1.65175217684969E-03 2.25647462032917E-04 -1.76319089263691E-03 2.29792069149445E-04 -0.00000000000000E+00 2.94351993789055E-03 1.65175217684969E-03 -2.25647462032917E-04 -1.76319089263691E-03 Reduced forces (fred) -1.42691724413695E-03 -1.42691724413695E-03 -9.92931354319328E-03 2.58285678601905E-02 5.19938793698729E-02 1.90045117211342E-02 2.58528961957083E-03 -1.85014056881527E-02 -2.16714497914133E-03 5.19938793698729E-02 2.58285678601905E-02 1.90045117211342E-02 -1.85014056881527E-02 2.58528961957083E-03 -2.16714497914133E-03 -1.56638290932684E-02 -1.56638290932684E-02 1.89756186162182E-02 -8.64707230407651E-03 -8.64707230407651E-03 -6.01779682672505E-02 -1.55745022898801E-02 -1.82417486773435E-02 5.28082248249431E-02 -2.35226155277602E-03 -2.35226155277602E-03 -8.81595199396462E-02 -1.82417486773435E-02 -1.55745022898801E-02 5.28082248249431E-02 Scale of Primitive Cell (acell) [bohr] 1.18204138590060E+01 1.18204138590060E+01 2.99503729547778E+01 Real space primitive translations (rprimd) [bohr] 1.02364784018992E+01 -5.91020692950299E+00 0.00000000000000E+00 1.02364784018992E+01 5.91020692950299E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99503729547778E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62397749182678E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18201538070405E+01 1.18201538070405E+01 2.99503729547778E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.52475420115170E-05 0.00000000000000E+00 -2.15430942994911E-06 0.00000000000000E+00 -6.98376313763735E-05 0.00000000000000E+00 -2.15430942994911E-06 0.00000000000000E+00 -3.34540070354371E-05 Total energy (etotal) [Ha]= -7.66756190749966E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.78284E-05 Relative = 3.62937E-07 --- Iteration: ( 17/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675732672652 -7.668E+01 4.330E-07 1.455E-02 6.271E-03 8.044E-03 ETOT 2 -76.675697467204 3.521E-05 1.051E-07 1.791E-03 5.211E-03 3.403E-03 ETOT 3 -76.675694165947 3.301E-06 3.320E-07 2.474E-04 1.072E-03 3.656E-03 ETOT 4 -76.675693441400 7.245E-07 4.680E-08 8.779E-05 3.140E-04 3.343E-03 ETOT 5 -76.675693446472 -5.072E-09 1.663E-08 1.223E-05 2.121E-04 3.197E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.121E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.12006938E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.14356451E-05 sigma(3 1)= -2.21494767E-06 sigma(3 3)= 2.16103545E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88511626 2 1.90363 0.88309365 3 1.20000 2.58983067 4 1.90363 0.88309365 5 1.20000 2.58983067 6 1.90363 0.89854894 7 1.20000 2.58016347 8 1.41465 4.64582130 9 1.50737 2.63555059 10 1.41465 4.64582130 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631380139190971 Compensation charge over fine fft grid = 1.631386805409029 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04164 0.00000 -0.00004 0.00014 0.00000 -0.00121 0.00225 0.04164 38.77807 0.00000 -0.00016 0.00003 0.00000 0.02554 -0.04221 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01233 0.00000 0.00000 -0.00004 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01263 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01245 0.00000 0.00000 -0.01233 0.00000 0.00000 19.61099 0.00000 0.00000 -0.00121 0.02554 0.00000 -0.01263 0.00018 0.00000 19.52092 0.03870 0.00225 -0.04221 0.00000 0.00018 -0.01245 0.00000 0.03870 19.56333 Atom # 10 0.64692 -1.86371 0.00201 0.00199 0.00074 -0.01428 -0.01412 -0.00524 -1.86371 5.43890 -0.00545 -0.00538 -0.00201 0.03897 0.03848 0.01437 0.00201 -0.00545 -0.36405 -0.00087 -0.00145 1.26429 0.00471 0.00783 0.00199 -0.00538 -0.00087 -0.36287 0.00032 0.00471 1.25804 -0.00183 0.00074 -0.00201 -0.00145 0.00032 -0.36219 0.00783 -0.00183 1.25439 -0.01428 0.03897 1.26429 0.00471 0.00783 -1.84901 -0.02434 -0.04033 -0.01412 0.03848 0.00471 1.25804 -0.00183 -0.02434 -1.81715 0.00987 -0.00524 0.01437 0.00783 -0.00183 1.25439 -0.04033 0.00987 -1.79855 Augmentation waves occupancies Rhoij: Atom # 1 1.18706 -0.00150 0.00000 0.03994 -0.04797 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19198 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03994 -0.00001 0.00000 0.63741 0.24002 0.00000 -0.00060 -0.00036 -0.04797 0.00025 0.00000 0.24002 0.89322 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00396 0.03259 0.00282 0.00081 0.01004 -0.00959 -0.00930 -0.00288 0.03259 0.00232 -0.02841 -0.02661 -0.00996 -0.00148 -0.00112 -0.00061 0.00282 -0.02841 1.87014 -0.02467 -0.01482 0.05144 0.00650 0.01279 0.00081 -0.02661 -0.02467 1.80877 0.06774 0.00646 0.03548 0.00049 0.01004 -0.00996 -0.01482 0.06774 1.80897 0.01288 0.00047 0.03104 -0.00959 -0.00148 0.05144 0.00646 0.01288 0.00188 0.00044 0.00065 -0.00930 -0.00112 0.00650 0.03548 0.00047 0.00044 0.00106 0.00010 -0.00288 -0.00061 0.01279 0.00049 0.03104 0.00065 0.00010 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23467893896175E+00 3.33066907387547E-16 3.37110200332473E-01 8.51093213525127E+00 -3.20313500081932E+00 3.12250553388475E-01 1.18770229917126E+01 -2.94584845632522E+00 -1.18071978610285E-01 8.51093213525127E+00 3.20313500081932E+00 3.12250553388475E-01 1.18770229917126E+01 2.94584845632522E+00 -1.18071978610285E-01 1.35826575138662E+01 0.00000000000000E+00 -2.51194701997969E-01 1.69622438278923E+01 0.00000000000000E+00 -7.66996876623672E-01 7.31437274502105E+00 -2.14275909650303E+00 3.37689901153320E+00 6.35654805511745E+00 0.00000000000000E+00 2.52419645271012E+00 7.31437274502106E+00 2.14275909650302E+00 3.37689901153320E+00 Reduced coordinates (xred) 1.57994859288689E-01 1.57994859288689E-01 1.12554277521265E-02 6.86687043453610E-01 1.44729953719047E-01 1.04254144216323E-02 8.29334689205084E-01 3.30909410289052E-01 -3.94218455415474E-03 1.44729953719047E-01 6.86687043453610E-01 1.04254144216322E-02 3.30909410289052E-01 8.29334689205084E-01 -3.94218455415474E-03 6.63432168436029E-01 6.63432168436029E-01 -8.38688303488494E-03 8.28504892565465E-01 8.28504892565465E-01 -2.56084743873970E-02 5.38536630778117E-01 1.75990723831952E-01 1.12747827900353E-01 3.10479628575573E-01 3.10479628575573E-01 8.42778141320929E-02 1.75990723831953E-01 5.38536630778117E-01 1.12747827900353E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.19700E-03 1.48013E-03 (free atoms) -4.83546469458551E-05 -0.00000000000000E+00 4.97184388146008E-04 -3.19699943952320E-03 -1.89291213923314E-03 -5.16088494348933E-06 6.10962533014424E-04 1.51935235882239E-03 5.36269089046553E-05 -3.19699943952320E-03 1.89291213923314E-03 -5.16088494348933E-06 6.10962533014424E-04 -1.51935235882239E-03 5.36269089046553E-05 1.24762811084042E-03 -0.00000000000000E+00 -5.89153668617813E-04 6.12673303751920E-04 -0.00000000000000E+00 1.97682201484789E-03 1.67506763256926E-03 2.21124862572536E-04 -2.45370770751337E-03 9.99178023252909E-06 -0.00000000000000E+00 2.92563063272832E-03 1.67506763256926E-03 -2.21124862572536E-04 -2.45370770751337E-03 Reduced forces (fred) 4.94990023032623E-04 4.94990023032623E-04 -1.48911203004624E-02 2.15388928830336E-02 4.39142921221987E-02 1.54573153105073E-04 2.72563010370013E-03 -1.52340601053715E-02 -1.60617423008593E-03 4.39142921221987E-02 2.15388928830336E-02 1.54573153105073E-04 -1.52340601053715E-02 2.72563010370013E-03 -1.60617423008593E-03 -1.27715433019822E-02 -1.27715433019822E-02 1.76456830987022E-02 -6.27172757719063E-03 -6.27172757719063E-03 -5.92076001128531E-02 -1.58401791223152E-02 -1.84540125798842E-02 7.34907561981273E-02 -1.02282445221336E-04 -1.02282445221336E-04 -8.76252729276795E-02 -1.84540125798842E-02 -1.58401791223152E-02 7.34907561981273E-02 Scale of Primitive Cell (acell) [bohr] 1.18206221912814E+01 1.18206221912814E+01 2.99509008237188E+01 Real space primitive translations (rprimd) [bohr] 1.02366588176496E+01 -5.91031109564068E+00 0.00000000000000E+00 1.02366588176496E+01 5.91031109564068E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99509008237188E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62416911069709E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18203621347325E+01 1.18203621347325E+01 2.99509008237188E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.12006938396443E-06 0.00000000000000E+00 -2.21494767415509E-06 0.00000000000000E+00 -3.14356451318486E-05 0.00000000000000E+00 -2.21494767415509E-06 0.00000000000000E+00 2.16103544877849E-06 Total energy (etotal) [Ha]= -7.66756934464719E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.43715E-05 Relative =-9.69949E-07 --- Iteration: ( 18/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.747051805378 -7.675E+01 1.049E-03 3.147E+01 2.740E-01 2.757E-01 ETOT 2 -76.676698643159 7.035E-02 1.201E-04 2.645E+00 2.243E-01 5.138E-02 ETOT 3 -76.672225833503 4.473E-03 4.885E-04 5.387E-01 4.331E-02 1.317E-02 ETOT 4 -76.670961025146 1.265E-03 1.312E-04 1.386E-01 1.337E-02 1.942E-02 ETOT 5 -76.671019438099 -5.841E-05 1.566E-05 1.550E-02 7.953E-03 2.419E-02 ETOT 6 -76.670952244047 6.719E-05 2.964E-05 9.888E-03 2.006E-03 2.597E-02 ETOT 7 -76.670930179389 2.206E-05 3.306E-06 2.897E-03 1.443E-03 2.618E-02 ETOT 8 -76.670931616357 -1.437E-06 5.189E-06 6.658E-04 4.915E-04 2.606E-02 ETOT 9 -76.670949425349 -1.781E-05 8.634E-07 4.223E-04 6.844E-04 2.615E-02 ETOT 10 -76.670958658310 -9.233E-06 1.381E-06 1.508E-04 2.497E-04 2.636E-02 ETOT 11 -76.670976323572 -1.767E-05 2.409E-07 7.226E-05 1.737E-04 2.643E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 1.737E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.94791349E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.39710571E-05 sigma(3 1)= -3.94624587E-06 sigma(3 3)= 7.12543962E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86747871 2 1.90363 0.91193404 3 1.20000 2.58139627 4 1.90363 0.91193404 5 1.20000 2.58139627 6 1.90363 0.91987264 7 1.20000 2.61918124 8 1.41465 4.69218739 9 1.50737 2.66614181 10 1.41465 4.69218739 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.646011790454553 Compensation charge over fine fft grid = 1.645989414855333 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04081 0.00000 -0.00001 0.00014 0.00000 -0.00090 0.00179 0.04081 38.79709 0.00000 -0.00018 -0.00009 0.00000 0.01955 -0.03173 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01339 0.00000 0.00000 -0.00001 -0.00018 0.00000 0.07301 -0.00003 0.00000 -0.01370 0.00017 0.00014 -0.00009 0.00000 -0.00003 0.07298 0.00000 0.00017 -0.01356 0.00000 0.00000 -0.01339 0.00000 0.00000 19.65335 0.00000 0.00000 -0.00090 0.01955 0.00000 -0.01370 0.00017 0.00000 19.57104 0.03812 0.00179 -0.03173 0.00000 0.00017 -0.01356 0.00000 0.03812 19.61112 Atom # 10 0.64705 -1.86417 0.00202 0.00192 0.00091 -0.01432 -0.01365 -0.00645 -1.86417 5.44047 -0.00547 -0.00519 -0.00247 0.03904 0.03708 0.01766 0.00202 -0.00547 -0.36502 -0.00066 -0.00163 1.26929 0.00355 0.00874 0.00192 -0.00519 -0.00066 -0.36376 0.00031 0.00355 1.26265 -0.00178 0.00091 -0.00247 -0.00163 0.00031 -0.36301 0.00874 -0.00178 1.25863 -0.01432 0.03904 1.26929 0.00355 0.00874 -1.87417 -0.01834 -0.04493 -0.01365 0.03708 0.00355 1.26265 -0.00178 -0.01834 -1.84043 0.00961 -0.00645 0.01766 0.00874 -0.00178 1.25863 -0.04493 0.00961 -1.81978 Augmentation waves occupancies Rhoij: Atom # 1 1.18019 -0.00143 0.00000 0.03240 -0.02927 0.00000 -0.00006 0.00018 -0.00143 0.00000 0.00000 -0.00003 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00000 1.14295 0.00000 0.00000 -0.00160 0.00000 0.00000 0.03240 -0.00003 0.00000 0.64909 0.23122 0.00000 -0.00060 -0.00037 -0.02927 0.00020 0.00000 0.23122 0.88763 0.00000 -0.00037 -0.00115 0.00000 0.00000 -0.00160 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 0.00018 -0.00000 0.00000 -0.00037 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00755 0.03486 -0.00137 -0.00889 0.01026 -0.00992 -0.00946 -0.00373 0.03486 0.00240 -0.02833 -0.02517 -0.01226 -0.00151 -0.00106 -0.00072 -0.00137 -0.02833 1.89468 -0.02107 -0.00884 0.05330 0.00476 0.01417 -0.00889 -0.02517 -0.02107 1.81799 0.06373 0.00467 0.03596 0.00033 0.01026 -0.01226 -0.00884 0.06373 1.84320 0.01426 0.00033 0.03268 -0.00992 -0.00151 0.05330 0.00467 0.01426 0.00198 0.00035 0.00074 -0.00946 -0.00106 0.00476 0.03596 0.00033 0.00035 0.00106 0.00009 -0.00373 -0.00072 0.01417 0.00033 0.03268 0.00074 0.00009 0.00097 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23347491405273E+00 3.33066907387547E-16 3.90797756644044E-01 8.43896943650265E+00 -3.27355042991439E+00 3.16753761801208E-01 1.18645294194696E+01 -2.90697728831460E+00 -1.20235699207273E-01 8.43896943650265E+00 3.27355042991439E+00 3.16753761801205E-01 1.18645294194696E+01 2.90697728831460E+00 -1.20235699207272E-01 1.36138693730754E+01 0.00000000000000E+00 -2.93274564606368E-01 1.69629327860737E+01 0.00000000000000E+00 -7.25134376317941E-01 7.38824466760503E+00 -2.12361450069283E+00 3.31081055294423E+00 6.34488184875609E+00 0.00000000000000E+00 2.59802311855656E+00 7.38824466760505E+00 2.12361450069282E+00 3.31081055294423E+00 Reduced coordinates (xred) 1.57939584356870E-01 1.57939584356870E-01 1.30482386762654E-02 6.89144513846755E-01 1.35261031660331E-01 1.05760041231549E-02 8.25454505466241E-01 3.33595058800973E-01 -4.01451664957521E-03 1.35261031660331E-01 6.89144513846755E-01 1.05760041231548E-02 3.33595058800973E-01 8.25454505466241E-01 -4.01451664957518E-03 6.64971563851505E-01 6.64971563851505E-01 -9.79206367386405E-03 8.28557086391026E-01 8.28557086391026E-01 -2.42113119988545E-02 5.40537339361421E-01 1.81222577103095E-01 1.10543741800604E-01 3.09916739304459E-01 3.09916739304459E-01 8.67446784456815E-02 1.81222577103097E-01 5.40537339361421E-01 1.10543741800604E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64315E-02 1.11763E-02 (free atoms) -6.26918637744062E-03 -0.00000000000000E+00 -3.51628200344595E-03 2.64314941315705E-02 2.03749016590851E-02 -3.60853167026460E-03 -6.44223542871138E-03 -1.15774322293406E-02 1.76318965900764E-03 2.64314941315705E-02 -2.03749016590851E-02 -3.60853167026460E-03 -6.44223542871138E-03 1.15774322293406E-02 1.76318965900764E-03 -1.52965771112964E-02 -0.00000000000000E+00 2.23891888695984E-03 -1.18990515892436E-02 -0.00000000000000E+00 -1.10568234860653E-02 1.12279437111635E-03 -5.58117490613463E-03 1.30311651930375E-02 -8.75929106997035E-03 -0.00000000000000E+00 -1.00374597610096E-02 1.12279437111635E-03 5.58117490613463E-03 1.30311651930375E-02 Reduced forces (fred) 6.41740858237657E-02 6.41740858237657E-02 1.05313456686999E-01 -1.50144819945712E-01 -3.90983444785267E-01 1.08076355476509E-01 -2.47920457395506E-03 1.34370185128215E-01 -5.28079367931503E-02 -3.90983444785267E-01 -1.50144819945712E-01 1.08076355476509E-01 1.34370185128215E-01 -2.47920457395506E-03 -5.28079367931503E-02 1.56582336725956E-01 1.56582336725956E-01 -6.70561368503657E-02 1.21803805459885E-01 1.21803805459885E-01 3.31154412573961E-01 -4.44791474511925E-02 2.14923360864050E-02 -3.90286401885052E-01 8.96638675318990E-02 8.96638675318990E-02 3.00624233992792E-01 2.14923360864050E-02 -4.44791474511925E-02 -3.90286401885052E-01 Scale of Primitive Cell (acell) [bohr] 1.18203576571456E+01 1.18203576571456E+01 2.99502305514154E+01 Real space primitive translations (rprimd) [bohr] 1.02364297310881E+01 -5.91017882857281E+00 0.00000000000000E+00 1.02364297310881E+01 5.91017882857281E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99502305514154E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62392579990355E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18200976064166E+01 1.18200976064166E+01 2.99502305514154E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.94791348520747E-05 0.00000000000000E+00 -3.94624586508884E-06 0.00000000000000E+00 -4.39710571182111E-05 0.00000000000000E+00 -3.94624586508884E-06 0.00000000000000E+00 7.12543961615849E-07 Total energy (etotal) [Ha]= -7.66709763235718E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.71712E-03 Relative = 6.15223E-05 --- Iteration: ( 19/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.739878283784 -7.674E+01 6.848E-04 2.856E+01 2.469E-01 2.599E-01 ETOT 2 -76.683538638057 5.634E-02 1.152E-04 4.545E+00 2.655E-01 4.443E-02 ETOT 3 -76.676513256320 7.025E-03 3.742E-04 5.230E-01 3.790E-02 2.956E-02 ETOT 4 -76.675858664635 6.546E-04 6.856E-05 2.558E-01 2.372E-02 1.135E-02 ETOT 5 -76.675693278402 1.654E-04 1.228E-05 4.247E-02 5.944E-03 5.405E-03 ETOT 6 -76.675705273530 -1.200E-05 2.694E-05 6.301E-03 4.844E-03 3.144E-03 ETOT 7 -76.675728391895 -2.312E-05 2.770E-06 4.504E-03 1.574E-03 1.899E-03 ETOT 8 -76.675752067052 -2.368E-05 3.866E-06 8.363E-04 5.220E-04 2.132E-03 ETOT 9 -76.675779606152 -2.754E-05 9.669E-07 2.088E-04 2.991E-04 2.123E-03 ETOT 10 -76.675797840485 -1.823E-05 9.080E-07 1.006E-04 3.159E-04 1.831E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 3.159E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.96733523E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.92358886E-05 sigma(3 1)= -1.86104647E-06 sigma(3 3)= -2.37738714E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88046724 2 1.90363 0.88816388 3 1.20000 2.58720084 4 1.90363 0.88816388 5 1.20000 2.58720084 6 1.90363 0.90003035 7 1.20000 2.57875072 8 1.41465 4.65694038 9 1.50737 2.63455659 10 1.41465 4.65694038 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633646873173799 Compensation charge over fine fft grid = 1.633659093608967 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04085 0.00000 -0.00003 0.00014 0.00000 -0.00117 0.00221 0.04085 38.78764 0.00000 -0.00016 0.00002 0.00000 0.02459 -0.04121 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01346 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01375 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01358 0.00000 0.00000 -0.01346 0.00000 0.00000 19.65053 0.00000 0.00000 -0.00117 0.02459 0.00000 -0.01375 0.00018 0.00000 19.56151 0.03853 0.00221 -0.04121 0.00000 0.00018 -0.01358 0.00000 0.03853 19.60339 Atom # 10 0.64676 -1.86320 0.00202 0.00197 0.00076 -0.01432 -0.01399 -0.00541 -1.86320 5.43724 -0.00547 -0.00533 -0.00208 0.03907 0.03812 0.01483 0.00202 -0.00547 -0.36389 -0.00084 -0.00148 1.26340 0.00451 0.00798 0.00197 -0.00533 -0.00084 -0.36269 0.00032 0.00451 1.25703 -0.00184 0.00076 -0.00208 -0.00148 0.00032 -0.36200 0.00798 -0.00184 1.25335 -0.01432 0.03907 1.26340 0.00451 0.00798 -1.84410 -0.02330 -0.04108 -0.01399 0.03812 0.00451 1.25703 -0.00184 -0.02330 -1.81166 0.00992 -0.00541 0.01483 0.00798 -0.00184 1.25335 -0.04108 0.00992 -1.79289 Augmentation waves occupancies Rhoij: Atom # 1 1.18523 -0.00149 0.00000 0.03850 -0.04604 0.00000 -0.00007 0.00022 -0.00149 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18466 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03850 -0.00001 0.00000 0.63876 0.23794 0.00000 -0.00060 -0.00036 -0.04604 0.00024 0.00000 0.23794 0.89082 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00169 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 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00432 0.03296 0.00256 -0.00101 0.01012 -0.00964 -0.00930 -0.00299 0.03296 0.00233 -0.02847 -0.02628 -0.01028 -0.00149 -0.00111 -0.00063 0.00256 -0.02847 1.87342 -0.02409 -0.01405 0.05177 0.00620 0.01301 -0.00101 -0.02628 -0.02409 1.81088 0.06719 0.00615 0.03554 0.00043 0.01012 -0.01028 -0.01405 0.06719 1.81487 0.01310 0.00042 0.03131 -0.00964 -0.00149 0.05177 0.00615 0.01310 0.00190 0.00043 0.00066 -0.00930 -0.00111 0.00620 0.03554 0.00042 0.00043 0.00106 0.00010 -0.00299 -0.00063 0.01301 0.00043 0.03131 0.00066 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23358968977695E+00 3.33066907387547E-16 3.44049479572402E-01 8.50132096225810E+00 -3.21146974904365E+00 3.12147482806359E-01 1.18748810950379E+01 -2.94019582841673E+00 -1.18157522571204E-01 8.50132096225810E+00 3.21146974904365E+00 3.12147482806358E-01 1.18748810950379E+01 2.94019582841673E+00 -1.18157522571204E-01 1.35867228457541E+01 0.00000000000000E+00 -2.56607713153608E-01 1.69618597729137E+01 0.00000000000000E+00 -7.59409903040194E-01 7.32688538851685E+00 -2.14204583129034E+00 3.36539829798917E+00 6.35394720173107E+00 0.00000000000000E+00 2.53860390761737E+00 7.32688538851686E+00 2.14204583129033E+00 3.36539829798917E+00 Reduced coordinates (xred) 1.57939159209576E-01 1.57939159209576E-01 1.14869346635454E-02 6.86911838252217E-01 1.43553133351775E-01 1.04218083539703E-02 8.28738768913586E-01 3.31277755009301E-01 -3.94497833122340E-03 1.43553133351775E-01 6.86911838252217E-01 1.04218083539703E-02 3.31277755009301E-01 8.28738768913586E-01 -3.94497833122339E-03 6.63620245158551E-01 6.63620245158551E-01 -8.56747709318070E-03 8.28473037143285E-01 8.28473037143285E-01 -2.53547598732418E-02 5.39078936530191E-01 1.76659440262507E-01 1.12362066101231E-01 3.10347686311638E-01 3.10347686311638E-01 8.47575100525190E-02 1.76659440262508E-01 5.39078936530191E-01 1.12362066101231E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83132E-03 8.49226E-04 (free atoms) -7.84529881387635E-04 -0.00000000000000E+00 -3.48930013372922E-04 8.18855887574091E-04 5.21942716054812E-04 -1.83132214577648E-03 -3.33822939701511E-04 -3.23851217577402E-04 5.96212061933249E-04 8.18855887574091E-04 -5.21942716054812E-04 -1.83132214577648E-03 -3.33822939701511E-04 3.23851217577402E-04 5.96212061933249E-04 -1.00292584779009E-03 -0.00000000000000E+00 -3.87563413833610E-04 -5.69792344212640E-04 -0.00000000000000E+00 4.82799936105633E-04 1.39881069269014E-03 -4.50529165294494E-05 1.32978498262153E-03 -1.41043920773506E-03 -0.00000000000000E+00 6.43436935443093E-05 1.39881069269014E-03 4.50529165294494E-05 1.32978498262153E-03 Reduced forces (fred) 8.03109168262298E-03 8.03109168262298E-03 1.04509334321479E-02 -5.29758825961973E-03 -1.14673734428748E-02 5.48506150368706E-02 1.50319385696651E-03 5.33137726163413E-03 -1.78573706242020E-02 -1.14673734428748E-02 -5.29758825961973E-03 5.48506150368706E-02 5.33137726163413E-03 1.50319385696651E-03 -1.78573706242020E-02 1.02667720192226E-02 1.02667720192226E-02 1.16080568695079E-02 5.83286202984966E-03 5.83286202984966E-03 -1.44605215943192E-02 -1.45856551324228E-02 -1.40530932088330E-02 -3.98288877420082E-02 1.44384131934544E-02 1.44384131934544E-02 -1.92718204865745E-03 -1.40530932088330E-02 -1.45856551324228E-02 -3.98288877420082E-02 Scale of Primitive Cell (acell) [bohr] 1.18208090533199E+01 1.18208090533199E+01 2.99513742917218E+01 Real space primitive translations (rprimd) [bohr] 1.02368206401750E+01 -5.91040452665993E+00 0.00000000000000E+00 1.02368206401750E+01 5.91040452665993E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99513742917218E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62434098752116E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18205489926600E+01 1.18205489926600E+01 2.99513742917218E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.96733523354459E-05 0.00000000000000E+00 -1.86104646594016E-06 0.00000000000000E+00 -5.92358885806895E-05 0.00000000000000E+00 -1.86104646594016E-06 0.00000000000000E+00 -2.37738714260174E-05 Total energy (etotal) [Ha]= -7.66757978404849E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.82152E-03 Relative =-6.28838E-05 --- Iteration: ( 20/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675892149823 -7.668E+01 3.789E-07 1.857E-02 7.403E-03 9.235E-03 ETOT 2 -76.675855654646 3.650E-05 1.768E-07 3.706E-03 8.108E-03 2.121E-03 ETOT 3 -76.675850117919 5.537E-06 2.691E-07 3.573E-04 1.271E-03 1.826E-03 ETOT 4 -76.675849622244 4.957E-07 8.443E-08 1.412E-04 7.202E-04 1.163E-03 ETOT 5 -76.675849530539 9.171E-08 4.465E-08 2.637E-05 1.350E-04 1.162E-03 ETOT 6 -76.675849538014 -7.475E-09 3.048E-08 5.545E-06 1.024E-04 1.159E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.024E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.35256494E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.70236472E-05 sigma(3 1)= -1.79978884E-06 sigma(3 3)= -3.39433372E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88132391 2 1.90363 0.88789713 3 1.20000 2.58727586 4 1.90363 0.88789713 5 1.20000 2.58727586 6 1.90363 0.90066422 7 1.20000 2.57478470 8 1.41465 4.65724678 9 1.50737 2.63414946 10 1.41465 4.65724678 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633216621530560 Compensation charge over fine fft grid = 1.633160052318573 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04139 0.00000 -0.00003 0.00014 0.00000 -0.00117 0.00221 0.04139 38.78235 0.00000 -0.00016 0.00002 0.00000 0.02462 -0.04123 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01268 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01297 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01279 0.00000 0.00000 -0.01268 0.00000 0.00000 19.62376 0.00000 0.00000 -0.00117 0.02462 0.00000 -0.01297 0.00018 0.00000 19.53466 0.03849 0.00221 -0.04123 0.00000 0.00018 -0.01279 0.00000 0.03849 19.57657 Atom # 10 0.64690 -1.86365 0.00201 0.00197 0.00076 -0.01431 -0.01399 -0.00543 -1.86365 5.43872 -0.00546 -0.00533 -0.00208 0.03905 0.03812 0.01488 0.00201 -0.00546 -0.36411 -0.00084 -0.00148 1.26462 0.00452 0.00798 0.00197 -0.00533 -0.00084 -0.36292 0.00032 0.00452 1.25829 -0.00184 0.00076 -0.00208 -0.00148 0.00032 -0.36223 0.00798 -0.00184 1.25462 -0.01431 0.03905 1.26462 0.00452 0.00798 -1.85057 -0.02334 -0.04111 -0.01399 0.03812 0.00452 1.25829 -0.00184 -0.02334 -1.81834 0.00993 -0.00543 0.01488 0.00798 -0.00184 1.25462 -0.04111 0.00993 -1.79961 Augmentation waves occupancies Rhoij: Atom # 1 1.18542 -0.00149 0.00000 0.03845 -0.04621 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18552 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03845 -0.00001 0.00000 0.63870 0.23790 0.00000 -0.00060 -0.00036 -0.04621 0.00024 0.00000 0.23790 0.89111 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00169 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00428 0.03289 0.00267 -0.00070 0.01023 -0.00963 -0.00929 -0.00300 0.03289 0.00233 -0.02846 -0.02629 -0.01033 -0.00149 -0.00111 -0.00063 0.00267 -0.02846 1.87287 -0.02424 -0.01438 0.05169 0.00620 0.01302 -0.00070 -0.02629 -0.02424 1.80965 0.06746 0.00615 0.03551 0.00044 0.01023 -0.01033 -0.01438 0.06746 1.81418 0.01310 0.00043 0.03129 -0.00963 -0.00149 0.05169 0.00615 0.01310 0.00190 0.00043 0.00066 -0.00929 -0.00111 0.00620 0.03551 0.00043 0.00043 0.00106 0.00010 -0.00300 -0.00063 0.01302 0.00044 0.03129 0.00066 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23342623522939E+00 3.33066907387547E-16 3.42931110442629E-01 8.50265212824941E+00 -3.20964568272671E+00 3.09629100339118E-01 1.18751039040040E+01 -2.94089343203262E+00 -1.17542088147054E-01 8.50265212824941E+00 3.20964568272671E+00 3.09629100339117E-01 1.18751039040040E+01 2.94089343203262E+00 -1.17542088147054E-01 1.35860255250321E+01 0.00000000000000E+00 -2.55944488389989E-01 1.69617308065917E+01 0.00000000000000E+00 -7.57861865708390E-01 7.32746683051957E+00 -2.14195486732884E+00 3.36654029324363E+00 6.35267958014001E+00 0.00000000000000E+00 2.53922227997609E+00 7.32746683051958E+00 2.14195486732883E+00 3.36654029324363E+00 Reduced coordinates (xred) 1.57927847359701E-01 1.57927847359701E-01 1.14493538854038E-02 6.86808073127005E-01 1.43769431831940E-01 1.03375081322487E-02 8.28791200462001E-01 3.31222642624225E-01 -3.92434784318026E-03 1.43769431831940E-01 6.86808073127005E-01 1.03375081322487E-02 3.31222642624225E-01 8.28791200462001E-01 -3.92434784318025E-03 6.63572201513374E-01 6.63572201513374E-01 -8.54515362812451E-03 8.28449279155958E-01 8.28449279155958E-01 -2.53025416257745E-02 5.39088280014170E-01 1.76691811416598E-01 1.12397825723851E-01 3.10279232637656E-01 3.10279232637656E-01 8.47763693402548E-02 1.76691811416599E-01 5.39088280014170E-01 1.12397825723851E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.15945E-03 4.90347E-04 (free atoms) -5.68227267853258E-04 -0.00000000000000E+00 2.15790609399712E-05 8.00466269414970E-05 2.17979016982754E-04 -8.84373242393432E-04 -1.08611452979788E-04 -1.00109643339372E-04 3.43535732463573E-04 8.00466269414970E-05 -2.17979016982754E-04 -8.84373242393432E-04 -1.08611452979788E-04 1.00109643339372E-04 3.43535732463573E-04 -6.08585746520983E-04 -0.00000000000000E+00 -3.44468804755666E-04 -4.62379940559548E-04 -0.00000000000000E+00 5.60789834951014E-04 1.15945011285386E-03 2.97826797626923E-04 1.36040381592833E-05 -6.22577618697345E-04 -0.00000000000000E+00 8.16566852405832E-04 1.15945011285386E-03 -2.97826797626923E-04 1.36040381592833E-05 Reduced forces (fred) 5.81696320872628E-03 5.81696320872628E-03 -6.46336151762028E-04 4.68931087947121E-04 -2.10781155090150E-03 2.64887522121544E-02 5.20158436123081E-04 1.70356035307409E-03 -1.02895841450620E-02 -2.10781155090150E-03 4.68931087947121E-04 2.64887522121544E-02 1.70356035307409E-03 5.20158436123081E-04 -1.02895841450620E-02 6.23011442277704E-03 6.23011442277704E-03 1.03175315314782E-02 4.73340026931358E-03 4.73340026931358E-03 -1.67967802156818E-02 -1.01090190279530E-02 -1.36296469262692E-02 -4.07468225644980E-04 6.37334972716254E-03 6.37334972716254E-03 -2.44578148469292E-02 -1.36296469262692E-02 -1.01090190279530E-02 -4.07468225644980E-04 Scale of Primitive Cell (acell) [bohr] 1.18210581665872E+01 1.18210581665872E+01 2.99520054908789E+01 Real space primitive translations (rprimd) [bohr] 1.02370363722645E+01 -5.91052908329359E+00 0.00000000000000E+00 1.02370363722645E+01 5.91052908329359E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99520054908789E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62457013185008E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18207981004467E+01 1.18207981004467E+01 2.99520054908789E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.35256493819945E-06 0.00000000000000E+00 -1.79978884067308E-06 0.00000000000000E+00 -3.70236472207182E-05 0.00000000000000E+00 -1.79978884067308E-06 0.00000000000000E+00 -3.39433372485540E-06 Total energy (etotal) [Ha]= -7.66758495380139E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.16975E-05 Relative =-6.74235E-07 --- Iteration: ( 21/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676077527075 -7.668E+01 2.629E-06 7.571E-02 1.861E-02 1.917E-02 ETOT 2 -76.675898328992 1.792E-04 3.842E-07 9.850E-03 1.517E-02 4.001E-03 ETOT 3 -76.675882941734 1.539E-05 9.192E-07 1.835E-03 3.636E-03 2.846E-03 ETOT 4 -76.675879006723 3.935E-06 1.791E-07 4.339E-04 1.472E-03 1.374E-03 ETOT 5 -76.675878907649 9.907E-08 5.649E-08 5.896E-05 3.479E-04 1.026E-03 ETOT 6 -76.675878777695 1.300E-07 3.294E-08 2.441E-05 3.376E-04 8.430E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.376E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.63426707E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.82634875E-05 sigma(3 1)= -1.52832807E-06 sigma(3 3)= -4.80678606E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88131778 2 1.90363 0.88741245 3 1.20000 2.58822331 4 1.90363 0.88741245 5 1.20000 2.58822331 6 1.90363 0.90131455 7 1.20000 2.57839769 8 1.41465 4.65737467 9 1.50737 2.63410869 10 1.41465 4.65737467 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633239029861136 Compensation charge over fine fft grid = 1.633189400517533 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04134 0.00000 -0.00003 0.00014 0.00000 -0.00116 0.00221 0.04134 38.78321 0.00000 -0.00016 0.00002 0.00000 0.02428 -0.04130 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01274 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01303 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01286 0.00000 0.00000 -0.01274 0.00000 0.00000 19.62637 0.00000 0.00000 -0.00116 0.02428 0.00000 -0.01303 0.00018 0.00000 19.53731 0.03839 0.00221 -0.04130 0.00000 0.00018 -0.01286 0.00000 0.03839 19.57909 Atom # 10 0.64687 -1.86356 0.00201 0.00196 0.00077 -0.01431 -0.01393 -0.00551 -1.86356 5.43842 -0.00546 -0.00531 -0.00211 0.03906 0.03793 0.01511 0.00201 -0.00546 -0.36407 -0.00083 -0.00149 1.26436 0.00447 0.00804 0.00196 -0.00531 -0.00083 -0.36288 0.00032 0.00447 1.25806 -0.00184 0.00077 -0.00211 -0.00149 0.00032 -0.36219 0.00804 -0.00184 1.25439 -0.01431 0.03906 1.26436 0.00447 0.00804 -1.84918 -0.02307 -0.04142 -0.01393 0.03793 0.00447 1.25806 -0.00184 -0.02307 -1.81711 0.00994 -0.00551 0.01511 0.00804 -0.00184 1.25439 -0.04142 0.00994 -1.79839 Augmentation waves occupancies Rhoij: Atom # 1 1.18486 -0.00149 0.00000 0.03772 -0.04636 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18508 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03772 -0.00001 0.00000 0.63875 0.23701 0.00000 -0.00060 -0.00036 -0.04636 0.00024 0.00000 0.23701 0.89034 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00425 0.03291 0.00267 -0.00090 0.01039 -0.00963 -0.00926 -0.00305 0.03291 0.00233 -0.02846 -0.02617 -0.01051 -0.00149 -0.00110 -0.00063 0.00267 -0.02846 1.87332 -0.02419 -0.01465 0.05166 0.00611 0.01311 -0.00090 -0.02617 -0.02419 1.80858 0.06764 0.00606 0.03548 0.00044 0.01039 -0.01051 -0.01465 0.06764 1.81510 0.01320 0.00043 0.03137 -0.00963 -0.00149 0.05166 0.00606 0.01320 0.00190 0.00042 0.00067 -0.00926 -0.00110 0.00611 0.03548 0.00043 0.00042 0.00105 0.00010 -0.00305 -0.00063 0.01311 0.00044 0.03137 0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23240443272646E+00 3.33066907387547E-16 3.43632512678565E-01 8.50217754781395E+00 -3.20880839574924E+00 3.05232528252276E-01 1.18747719532955E+01 -2.94073332035786E+00 -1.16399312564526E-01 8.50217754781395E+00 3.20880839574924E+00 3.05232528252276E-01 1.18747719532955E+01 2.94073332035786E+00 -1.16399312564526E-01 1.35853173141270E+01 0.00000000000000E+00 -2.57008588229608E-01 1.69608296036702E+01 0.00000000000000E+00 -7.53073784338436E-01 7.33299114804649E+00 -2.14121620296119E+00 3.36476129473408E+00 6.35010358116730E+00 0.00000000000000E+00 2.54526014818764E+00 7.33299114804651E+00 2.14121620296118E+00 3.36476129473408E+00 Reduced coordinates (xred) 1.57870953563449E-01 1.57870953563449E-01 1.14722637133821E-02 6.86683673921785E-01 1.43810717961588E-01 1.01902699215425E-02 8.28724767027286E-01 3.31205316371350E-01 -3.88602230734126E-03 1.43810717961588E-01 6.86683673921785E-01 1.01902699215425E-02 3.31205316371350E-01 8.28724767027286E-01 -3.88602230734125E-03 6.63508247027814E-01 6.63508247027814E-01 -8.58030073403472E-03 8.28368602532848E-01 8.28368602532848E-01 -2.51415705173583E-02 5.39271747289964E-01 1.77016284797635E-01 1.12333459383333E-01 3.10139689648914E-01 3.10139689648914E-01 8.49741935405403E-02 1.77016284797637E-01 5.39271747289964E-01 1.12333459383333E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.43037E-04 4.17099E-04 (free atoms) -3.73407895889176E-04 -0.00000000000000E+00 5.63355761792770E-05 -2.32088120641713E-05 3.52456132609331E-04 -6.88292208519156E-04 -3.11376654798215E-05 -1.34396998778347E-04 3.08887175122452E-04 -2.32088120641713E-05 -3.52456132609331E-04 -6.88292208519156E-04 -3.11376654798215E-05 1.34396998778347E-04 3.08887175122452E-04 -6.84967945628851E-04 -0.00000000000000E+00 -3.30148075972077E-04 -5.29821666775277E-04 -0.00000000000000E+00 2.27720686324962E-04 8.43036712448807E-04 6.00752432533239E-04 1.64448783700832E-05 1.08170384836742E-05 -0.00000000000000E+00 7.72012123521080E-04 8.43036712448807E-04 -6.00752432533239E-04 1.64448783700832E-05 Reduced forces (fred) 3.82275938240319E-03 3.82275938240319E-03 -1.68743816210381E-03 2.32089438333786E-03 -1.84569444755999E-03 2.06166443676345E-02 -4.75621003818116E-04 1.11316404545989E-03 -9.25219980758448E-03 -1.84569444755999E-03 2.32089438333786E-03 2.06166443676345E-02 1.11316404545989E-03 -4.75621003818116E-04 -9.25219980758448E-03 7.01235209438440E-03 7.01235209438440E-03 9.88903460874444E-03 5.42404370652839E-03 5.42404370652839E-03 -6.82099310003263E-03 -5.07965755678810E-03 -1.21815012869472E-02 -4.92578885578906E-04 -1.10739317000288E-04 -1.10739317000288E-04 -2.31243346955502E-02 -1.21815012869472E-02 -5.07965755678810E-03 -4.92578885578906E-04 Scale of Primitive Cell (acell) [bohr] 1.18215813129748E+01 1.18215813129748E+01 2.99533310307125E+01 Real space primitive translations (rprimd) [bohr] 1.02374894170362E+01 -5.91079065648742E+00 0.00000000000000E+00 1.02374894170362E+01 5.91079065648742E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99533310307125E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62505137422166E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18213212353251E+01 1.18213212353251E+01 2.99533310307125E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.63426707293094E-06 0.00000000000000E+00 -1.52832807220065E-06 0.00000000000000E+00 -3.82634875403568E-05 0.00000000000000E+00 -1.52832807220065E-06 0.00000000000000E+00 -4.80678605951803E-06 Total energy (etotal) [Ha]= -7.66758787776954E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.92397E-05 Relative =-3.81341E-07 --- Iteration: ( 22/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681736676973 -7.668E+01 9.228E-05 2.242E+00 9.671E-02 9.694E-02 ETOT 2 -76.676419364246 5.317E-03 1.081E-05 2.750E-01 7.770E-02 1.924E-02 ETOT 3 -76.675972669706 4.467E-04 2.582E-05 5.475E-02 1.839E-02 1.251E-02 ETOT 4 -76.675850489927 1.222E-04 5.422E-06 1.150E-02 8.075E-03 4.431E-03 ETOT 5 -76.675848349564 2.140E-06 9.054E-07 1.695E-03 1.936E-03 2.645E-03 ETOT 6 -76.675844198820 4.151E-06 6.285E-07 7.288E-04 1.686E-03 2.641E-03 ETOT 7 -76.675847104687 -2.906E-06 3.032E-07 3.773E-04 6.736E-04 2.972E-03 ETOT 8 -76.675853080441 -5.976E-06 1.262E-07 1.154E-04 2.935E-04 3.025E-03 ETOT 9 -76.675862310806 -9.230E-06 9.803E-08 6.288E-05 3.770E-04 3.057E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 3.770E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.33275342E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.19427784E-05 sigma(3 1)= 1.23387100E-07 sigma(3 3)= -1.78952910E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88108657 2 1.90363 0.88849039 3 1.20000 2.59517338 4 1.90363 0.88849039 5 1.20000 2.59517338 6 1.90363 0.90432812 7 1.20000 2.58614635 8 1.41465 4.66484692 9 1.50737 2.63540503 10 1.41465 4.66484692 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633543757403799 Compensation charge over fine fft grid = 1.633587758338092 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04098 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00223 0.04098 38.78867 0.00000 -0.00013 0.00004 0.00000 0.02168 -0.04181 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01324 0.00000 0.00000 -0.00003 -0.00013 0.00000 0.07303 -0.00003 0.00000 -0.01352 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01336 0.00000 0.00000 -0.01324 0.00000 0.00000 19.64497 0.00000 0.00000 -0.00104 0.02168 0.00000 -0.01352 0.00018 0.00000 19.55600 0.03788 0.00223 -0.04181 0.00000 0.00018 -0.01336 0.00000 0.03788 19.59715 Atom # 10 0.64672 -1.86308 0.00202 0.00191 0.00085 -0.01432 -0.01357 -0.00602 -1.86308 5.43686 -0.00547 -0.00517 -0.00231 0.03908 0.03696 0.01650 0.00202 -0.00547 -0.36381 -0.00077 -0.00155 1.26296 0.00419 0.00836 0.00191 -0.00517 -0.00077 -0.36266 0.00032 0.00419 1.25684 -0.00182 0.00085 -0.00231 -0.00155 0.00032 -0.36197 0.00836 -0.00182 1.25317 -0.01432 0.03908 1.26296 0.00419 0.00836 -1.84175 -0.02161 -0.04304 -0.01357 0.03696 0.00419 1.25684 -0.00182 -0.02161 -1.81070 0.00987 -0.00602 0.01650 0.00836 -0.00182 1.25317 -0.04304 0.00987 -1.79186 Augmentation waves occupancies Rhoij: Atom # 1 1.18224 -0.00148 0.00000 0.03301 -0.04766 0.00000 -0.00007 0.00023 -0.00148 0.00000 0.00000 -0.00002 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18312 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03301 -0.00002 0.00000 0.63826 0.23281 0.00000 -0.00060 -0.00036 -0.04766 0.00025 0.00000 0.23281 0.88571 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00169 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00426 0.03302 0.00227 -0.00193 0.01106 -0.00968 -0.00910 -0.00337 0.03302 0.00233 -0.02848 -0.02553 -0.01152 -0.00149 -0.00107 -0.00067 0.00227 -0.02848 1.87687 -0.02353 -0.01583 0.05155 0.00567 0.01358 -0.00193 -0.02553 -0.02353 1.80304 0.06841 0.00561 0.03536 0.00046 0.01106 -0.01152 -0.01583 0.06841 1.82027 0.01367 0.00045 0.03173 -0.00968 -0.00149 0.05155 0.00561 0.01367 0.00190 0.00040 0.00070 -0.00910 -0.00107 0.00567 0.03536 0.00045 0.00040 0.00104 0.00010 -0.00337 -0.00067 0.01358 0.00046 0.03173 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22651614694673E+00 0.00000000000000E+00 3.53993826888528E-01 8.49863956478706E+00 -3.20486593130192E+00 2.81697422901683E-01 1.18727634945894E+01 -2.94211725701178E+00 -1.09838256206624E-01 8.49863956478706E+00 3.20486593130192E+00 2.81697422901683E-01 1.18727634945894E+01 2.94211725701178E+00 -1.09838256206624E-01 1.35764831976139E+01 0.00000000000000E+00 -2.69796384300497E-01 1.69525273834019E+01 0.00000000000000E+00 -7.31472040469518E-01 7.36718681282016E+00 -2.13524917646946E+00 3.35684801674465E+00 6.34307897614441E+00 0.00000000000000E+00 2.57842223203064E+00 7.36718681282016E+00 2.13524917646946E+00 3.35684801674465E+00 Reduced coordinates (xred) 1.57538441155842E-01 1.57538441155842E-01 1.18148095383395E-02 6.85981748057418E-01 1.43930372635910E-01 9.40186281856407E-03 8.28507462647438E-01 3.30895787151626E-01 -3.66593420148324E-03 1.43930372635910E-01 6.85981748057418E-01 9.40186281856407E-03 3.30895787151626E-01 8.28507462647438E-01 -3.66593420148324E-03 6.62887740808161E-01 6.62887740808161E-01 -9.00465672709819E-03 8.27727064115307E-01 8.27727064115307E-01 -2.44134281005112E-02 5.40283028107384E-01 1.79140073056301E-01 1.12037320864015E-01 3.09708282407266E-01 3.09708282407266E-01 8.60567763246760E-02 1.79140073056301E-01 5.40283028107384E-01 1.12037320864015E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.05661E-03 8.59227E-04 (free atoms) 7.09641947333440E-04 -0.00000000000000E+00 3.12816176040377E-04 -2.07864675238993E-04 5.61546878661101E-04 1.56237381210623E-04 2.49831576712638E-04 -2.95994860966855E-04 -4.40038307513946E-04 -2.07864675238993E-04 -5.61546878661101E-04 1.56237381210623E-04 2.49831576712638E-04 2.95994860966855E-04 -4.40038307513946E-04 -5.36257512964390E-04 -0.00000000000000E+00 5.80461328326198E-04 -5.61537957121293E-04 -0.00000000000000E+00 -1.66482741013541E-03 -1.37619670248403E-03 1.07784761095415E-03 6.80893771535851E-04 3.05661312477300E-03 -0.00000000000000E+00 -2.26357846962195E-05 -1.37619670248403E-03 -1.07784761095415E-03 6.80893771535851E-04 Reduced forces (fred) -7.26702379693175E-03 -7.26702379693175E-03 -9.37255864428705E-03 5.44875192772239E-03 -1.19151333809464E-03 -4.68116462633757E-03 -4.30844014283024E-03 -8.08314919403012E-04 1.31843720331615E-02 -1.19151333809464E-03 5.44875192772239E-03 -4.68116462633757E-03 -8.08314919403012E-04 -4.30844014283024E-03 1.31843720331615E-02 5.49149627166075E-03 5.49149627166075E-03 -1.73917087963374E-02 5.75037835998084E-03 5.75037835998084E-03 4.98813479904460E-02 2.04655656184979E-02 7.72006862646113E-03 -2.04008529387106E-02 -3.13009686070634E-02 -3.13009686070634E-02 6.78210513951774E-04 7.72006862646113E-03 2.04655656184979E-02 -2.04008529387106E-02 Scale of Primitive Cell (acell) [bohr] 1.18249526765235E+01 1.18249526765235E+01 2.99618733370018E+01 Real space primitive translations (rprimd) [bohr] 1.02404090178694E+01 -5.91247633826177E+00 0.00000000000000E+00 1.02404090178694E+01 5.91247633826177E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99618733370018E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62815371343921E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18246925247030E+01 1.18246925247030E+01 2.99618733370018E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.33275342444638E-05 0.00000000000000E+00 1.23387100467268E-07 0.00000000000000E+00 -5.19427784151241E-05 0.00000000000000E+00 1.23387100467268E-07 0.00000000000000E+00 -1.78952909979180E-05 Total energy (etotal) [Ha]= -7.66758623108061E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.64669E-05 Relative = 2.14760E-07 --- Iteration: ( 23/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676128078797 -7.668E+01 2.133E-06 6.755E-02 2.053E-02 2.219E-02 ETOT 2 -76.675949230037 1.788E-04 1.623E-07 6.097E-03 1.641E-02 5.781E-03 ETOT 3 -76.675933829554 1.540E-05 7.288E-07 1.147E-03 2.350E-03 3.431E-03 ETOT 4 -76.675929479300 4.350E-06 1.692E-07 3.102E-04 1.326E-03 2.106E-03 ETOT 5 -76.675929235910 2.434E-07 1.996E-08 7.195E-05 2.874E-04 2.028E-03 ETOT 6 -76.675928363171 8.727E-07 2.355E-08 2.430E-05 1.909E-04 1.985E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.909E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.33182978E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.59253527E-05 sigma(3 1)= 7.39433972E-08 sigma(3 3)= -2.93689768E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88119223 2 1.90363 0.88815444 3 1.20000 2.59549572 4 1.90363 0.88815444 5 1.20000 2.59549572 6 1.90363 0.90458634 7 1.20000 2.58483814 8 1.41465 4.66493691 9 1.50737 2.63954854 10 1.41465 4.66493691 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633581633671191 Compensation charge over fine fft grid = 1.633436902373965 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04142 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00222 0.04142 38.78425 0.00000 -0.00013 0.00004 0.00000 0.02146 -0.04170 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00003 -0.00013 0.00000 0.07303 -0.00003 0.00000 -0.01288 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01272 0.00000 0.00000 -0.01261 0.00000 0.00000 19.62316 0.00000 0.00000 -0.00102 0.02146 0.00000 -0.01288 0.00018 0.00000 19.53409 0.03803 0.00222 -0.04170 0.00000 0.00018 -0.01272 0.00000 0.03803 19.57542 Atom # 10 0.64685 -1.86349 0.00202 0.00192 0.00084 -0.01435 -0.01366 -0.00595 -1.86349 5.43818 -0.00548 -0.00520 -0.00228 0.03916 0.03720 0.01632 0.00202 -0.00548 -0.36403 -0.00079 -0.00154 1.26418 0.00424 0.00830 0.00192 -0.00520 -0.00079 -0.36287 0.00032 0.00424 1.25801 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36218 0.00830 -0.00183 1.25432 -0.01435 0.03916 1.26418 0.00424 0.00830 -1.84816 -0.02191 -0.04275 -0.01366 0.03720 0.00424 1.25801 -0.00183 -0.02191 -1.81684 0.00990 -0.00595 0.01632 0.00830 -0.00183 1.25432 -0.04275 0.00990 -1.79795 Augmentation waves occupancies Rhoij: Atom # 1 1.18299 -0.00148 0.00000 0.03320 -0.04761 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18365 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03320 -0.00001 0.00000 0.63791 0.23389 0.00000 -0.00060 -0.00036 -0.04761 0.00025 0.00000 0.23389 0.88643 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00443 0.03301 0.00205 -0.00172 0.01085 -0.00971 -0.00914 -0.00333 0.03301 0.00234 -0.02854 -0.02568 -0.01138 -0.00149 -0.00108 -0.00067 0.00205 -0.02854 1.87680 -0.02336 -0.01528 0.05163 0.00576 0.01350 -0.00172 -0.02568 -0.02336 1.80370 0.06860 0.00571 0.03539 0.00046 0.01085 -0.01138 -0.01528 0.06860 1.81930 0.01359 0.00046 0.03165 -0.00971 -0.00149 0.05163 0.00571 0.01359 0.00190 0.00040 0.00069 -0.00914 -0.00108 0.00576 0.03539 0.00046 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01350 0.00046 0.03165 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22723626431277E+00 4.44089209850063E-16 3.56653150393435E-01 8.49915054344905E+00 -3.20529119937187E+00 2.84987079659827E-01 1.18729657056016E+01 -2.94379604992647E+00 -1.10913685335480E-01 8.49915054344905E+00 3.20529119937187E+00 2.84987079659827E-01 1.18729657056016E+01 2.94379604992647E+00 -1.10913685335480E-01 1.35743421279709E+01 0.00000000000000E+00 -2.71759886101260E-01 1.69515101469438E+01 0.00000000000000E+00 -7.37686364179615E-01 7.36430662801205E+00 -2.13572559820952E+00 3.35961523739874E+00 6.34933459577110E+00 0.00000000000000E+00 2.57392925690148E+00 7.36430662801205E+00 2.13572559820952E+00 3.35961523739874E+00 Reduced coordinates (xred) 1.57574453376360E-01 1.57574453376360E-01 1.19036307910074E-02 6.86046368689396E-01 1.43920135998827E-01 9.51170898879138E-03 8.28663784895535E-01 3.30765477662558E-01 -3.70184746285598E-03 1.43920135998827E-01 6.86046368689396E-01 9.51170898879138E-03 3.30765477662558E-01 8.28663784895535E-01 -3.70184746285598E-03 6.62786782737829E-01 6.62786782737829E-01 -9.07023909472573E-03 8.27681869730507E-01 8.27681869730507E-01 -2.46209688855069E-02 5.40185608773248E-01 1.78960122350973E-01 1.12130284960953E-01 3.10015395927417E-01 3.10015395927417E-01 8.59072842130467E-02 1.78960122350973E-01 5.40185608773248E-01 1.12130284960953E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.98510E-03 8.44520E-04 (free atoms) 8.84613835273017E-04 -0.00000000000000E+00 1.05144720448888E-03 -5.36852163462168E-04 2.73623535906704E-04 1.21472128861099E-03 2.28548120444270E-04 -1.15672556185859E-04 -1.24380585700756E-03 -5.36852163462168E-04 -2.73623535906704E-04 1.21472128861099E-03 2.28548120444270E-04 1.15672556185859E-04 -1.24380585700756E-03 -1.89081007824141E-04 -0.00000000000000E+00 1.47958917858607E-03 -1.99296736299285E-04 -0.00000000000000E+00 -1.86788304202668E-03 -9.32364453848625E-04 6.93456392648200E-04 -3.23511864637689E-04 1.98510090258346E-03 -0.00000000000000E+00 4.20395250202418E-05 -9.32364453848625E-04 -6.93456392648200E-04 -3.23511864637689E-04 Reduced forces (fred) -9.05875853583695E-03 -9.05875853583695E-03 -3.15031576950979E-02 7.11533996106574E-03 3.87977208518556E-03 -3.63951286829536E-02 -3.02432113938357E-03 -1.65650602919684E-03 3.72665521274966E-02 3.87977208518556E-03 7.11533996106574E-03 -3.63951286829536E-02 -1.65650602919684E-03 -3.02432113938357E-03 3.72665521274966E-02 1.93625639266988E-03 1.93625639266988E-03 -4.43310239619836E-02 2.04086906526666E-03 2.04086906526666E-03 5.59649726374711E-02 1.36477641116792E-02 5.44771940448236E-03 9.69296912332420E-03 -2.03281353159321E-02 -2.03281353159321E-02 -1.25957611612414E-03 5.44771940448236E-03 1.36477641116792E-02 9.69296912332420E-03 Scale of Primitive Cell (acell) [bohr] 1.18248887660869E+01 1.18248887660869E+01 2.99617114017740E+01 Real space primitive translations (rprimd) [bohr] 1.02403536714313E+01 -5.91244438304347E+00 0.00000000000000E+00 1.02403536714313E+01 5.91244438304347E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99617114017740E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62809488640431E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18246286156724E+01 1.18246286156724E+01 2.99617114017740E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.33182978046284E-06 0.00000000000000E+00 7.39433972240259E-08 0.00000000000000E+00 -3.59253526875092E-05 0.00000000000000E+00 7.39433972240259E-08 0.00000000000000E+00 -2.93689768187289E-06 Total energy (etotal) [Ha]= -7.66759283631713E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.60524E-05 Relative =-8.61449E-07 --- Iteration: ( 24/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.939860603006 -7.794E+01 1.537E+00 4.957E+02 1.381E+00 1.383E+00 ETOT 2 -76.791016716142 1.149E+00 1.487E-02 6.569E+01 6.728E+02 6.741E+02 ETOT 3 -76.670456872325 1.206E-01 3.251E-02 1.384E+01 6.741E+02 3.025E+02 ETOT 4 -76.631861155832 3.860E-02 3.656E-03 1.730E+00 2.858E+02 2.858E+02 ETOT 5 -76.632822740506 -9.616E-04 3.289E-04 7.623E-01 3.253E+02 2.002E+02 ETOT 6 -76.629868725425 2.954E-03 1.207E-03 3.182E-01 2.485E+02 1.970E+02 ETOT 7 -76.628846446273 1.022E-03 1.765E-03 9.402E-02 1.905E+02 6.421E+00 ETOT 8 -76.628231311342 6.151E-04 9.953E-04 3.261E-02 6.222E+00 1.993E-01 ETOT 9 -76.627613614317 6.177E-04 1.647E-04 1.507E-02 2.053E-01 4.602E-02 ETOT 10 -76.627421495918 1.921E-04 5.677E-05 7.352E-03 3.989E-03 4.923E-02 ETOT 11 -76.627283537178 1.380E-04 6.983E-06 3.087E-03 3.955E-03 5.203E-02 ETOT 12 -76.627296464480 -1.293E-05 3.711E-06 1.740E-03 2.252E-03 5.371E-02 ETOT 13 -76.627383147930 -8.668E-05 5.484E-07 7.731E-04 1.685E-03 5.484E-02 ETOT 14 -76.627507184902 -1.240E-04 2.899E-07 3.315E-04 9.787E-04 5.557E-02 ETOT 15 -76.627639646056 -1.325E-04 2.137E-07 1.235E-04 8.939E-04 5.624E-02 ETOT 16 -76.627710364328 -7.072E-05 6.945E-08 5.998E-05 4.217E-04 5.655E-02 ETOT 17 -76.627756654122 -4.629E-05 1.789E-08 2.541E-05 5.577E-05 5.656E-02 At SCF step 17, forces are converged : for the second time, max diff in force= 5.577E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.52202866E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.11774293E-05 sigma(3 1)= 2.52551674E-06 sigma(3 3)= 5.80222963E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88328566 2 1.90363 0.83317394 3 1.20000 2.58771303 4 1.90363 0.83317394 5 1.20000 2.58771303 6 1.90363 0.86403831 7 1.20000 2.49198837 8 1.41465 4.59066727 9 1.50737 2.55704151 10 1.41465 4.59066727 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.577963427952438 Compensation charge over fine fft grid = 1.577976860955495 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33844 0.04618 0.00000 0.00015 0.00022 0.00000 0.00124 0.00276 0.04618 38.73340 0.00000 -0.00027 -0.00017 0.00000 -0.01882 -0.04858 0.00000 0.00000 0.07297 0.00000 0.00000 -0.00594 0.00000 0.00000 0.00015 -0.00027 0.00000 0.07304 -0.00003 0.00000 -0.00619 0.00014 0.00022 -0.00017 0.00000 -0.00003 0.07300 0.00000 0.00014 -0.00600 0.00000 0.00000 -0.00594 0.00000 0.00000 19.40556 0.00000 0.00000 0.00124 -0.01882 0.00000 -0.00619 0.00014 0.00000 19.29544 0.03944 0.00276 -0.04858 0.00000 0.00014 -0.00600 0.00000 0.03944 19.35836 Atom # 10 0.64827 -1.86806 0.00152 0.00236 -0.00023 -0.01082 -0.01683 0.00164 -1.86806 5.45308 -0.00414 -0.00643 0.00062 0.02967 0.04616 -0.00449 0.00152 -0.00414 -0.36453 -0.00128 -0.00050 1.26752 0.00699 0.00272 0.00236 -0.00643 -0.00128 -0.36383 0.00035 0.00699 1.26362 -0.00187 -0.00023 0.00062 -0.00050 0.00035 -0.36297 0.00272 -0.00187 1.25917 -0.01082 0.02967 1.26752 0.00699 0.00272 -1.86941 -0.03642 -0.01415 -0.01683 0.04616 0.00699 1.26362 -0.00187 -0.03642 -1.84880 0.00967 0.00164 -0.00449 0.00272 -0.00187 1.25917 -0.01415 0.00967 -1.82660 Augmentation waves occupancies Rhoij: Atom # 1 1.23942 -0.00141 0.00000 -0.00482 -0.04255 0.00000 0.00014 0.00032 -0.00141 0.00000 0.00000 0.00019 0.00038 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.21242 0.00000 0.00000 -0.00170 0.00000 0.00000 -0.00482 0.00019 0.00000 0.52315 0.24797 0.00000 -0.00051 -0.00033 -0.04255 0.00038 0.00000 0.24797 0.91502 0.00000 -0.00033 -0.00118 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00000 0.00000 -0.00051 -0.00033 0.00000 0.00000 0.00000 0.00032 -0.00000 0.00000 -0.00033 -0.00118 0.00000 0.00000 0.00000 Atom # 10 1.99926 0.02648 0.01760 0.02909 0.00195 -0.00596 -0.00915 0.00137 0.02648 0.00206 -0.02180 -0.03203 0.00345 -0.00117 -0.00133 0.00001 0.01760 -0.02180 1.77464 -0.06174 -0.01562 0.04485 0.00969 0.00421 0.02909 -0.03203 -0.06174 1.80628 0.01415 0.00967 0.03637 -0.00183 0.00195 0.00345 -0.01562 0.01415 1.71864 0.00426 -0.00186 0.02479 -0.00596 -0.00117 0.04485 0.00967 0.00426 0.00151 0.00060 0.00017 -0.00915 -0.00133 0.00969 0.03637 -0.00186 0.00060 0.00117 -0.00006 0.00137 0.00001 0.00421 -0.00183 0.02479 0.00017 -0.00006 0.00059 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.29378261975120E+00 0.00000000000000E+00 5.38029465406277E-01 8.54200574872784E+00 -3.26571043039930E+00 6.19990418430019E-01 1.18892214553118E+01 -3.05862388715234E+00 -2.17802672586168E-01 8.54200574872784E+00 3.26571043039930E+00 6.19990418430019E-01 1.18892214553118E+01 3.05862388715234E+00 -2.17802672586168E-01 1.34452973602825E+01 0.00000000000000E+00 -3.81459465886509E-01 1.69025486771250E+01 0.00000000000000E+00 -1.27536330179489E+00 7.06138583799816E+00 -2.19131166435406E+00 3.57655681874775E+00 6.82452131016771E+00 0.00000000000000E+00 2.13816591370402E+00 7.06138583799816E+00 2.19131166435406E+00 3.57655681874775E+00 Reduced coordinates (xred) 1.61032418909525E-01 1.61032418909525E-01 1.79805420072772E-02 6.94148146711169E-01 1.41085994004903E-01 2.07196157077985E-02 8.40257399454002E-01 3.22266246410943E-01 -7.27880228785541E-03 1.41085994004903E-01 6.94148146711169E-01 2.07196157077985E-02 3.22266246410943E-01 8.40257399454002E-01 -7.27880228785541E-03 6.57338084153132E-01 6.57338084153132E-01 -1.27480898193311E-02 8.26362457222215E-01 8.26362457222215E-01 -4.26216869091854E-02 5.30783881503854E-01 1.59675795784869E-01 1.19525851753021E-01 3.33649575987781E-01 3.33649575987781E-01 7.14559043729185E-02 1.59675795784869E-01 5.30783881503854E-01 1.19525851753021E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.65608E-02 2.04525E-02 (free atoms) -4.21496614351311E-03 -0.00000000000000E+00 -1.24138366561341E-02 -1.15156736021484E-02 -2.44067345756905E-02 -2.83503548035169E-02 -8.04398376187471E-03 1.52531193765641E-02 1.34272172025389E-02 -1.15156736021484E-02 2.44067345756905E-02 -2.83503548035169E-02 -8.04398376187471E-03 -1.52531193765641E-02 1.34272172025389E-02 2.56549247523702E-02 -0.00000000000000E+00 -6.40848822997110E-03 1.59055799910800E-02 -0.00000000000000E+00 5.65607989987853E-02 1.07386607608904E-02 6.93028044369038E-03 -2.66822672783819E-02 -1.97035453936717E-02 -0.00000000000000E+00 4.54723356460398E-02 1.07386607608904E-02 -6.93028044369038E-03 -2.66822672783819E-02 Reduced forces (fred) 4.31067927823383E-02 4.31067927823383E-02 3.71457651111825E-01 -2.63446957260186E-02 2.61888108799847E-01 8.48324051235000E-01 1.72332776190942E-01 -7.79985736724934E-03 -4.01780907964405E-01 2.61888108799847E-01 -2.63446957260186E-02 8.48324051235000E-01 -7.79985736724934E-03 1.72332776190942E-01 -4.01780907964405E-01 -2.62374948574357E-01 -2.62374948574357E-01 1.91760376024165E-01 -1.62667627073019E-01 -1.62667627073019E-01 -1.69246157518233E+00 -6.89033521163218E-02 -1.50746917147148E-01 7.98410080953346E-01 2.01509720230986E-01 2.01509720230986E-01 -1.36066290040154E+00 -1.50746917147148E-01 -6.89033521163218E-02 7.98410080953346E-01 Scale of Primitive Cell (acell) [bohr] 1.18095603339314E+01 1.18095603339314E+01 2.99228724689457E+01 Real space primitive translations (rprimd) [bohr] 1.02270792491846E+01 -5.90478016696568E+00 0.00000000000000E+00 1.02270792491846E+01 5.90478016696568E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99228724689457E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61400402731032E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18093005207460E+01 1.18093005207460E+01 2.99228724689457E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.52202865577004E-05 0.00000000000000E+00 2.52551674135418E-06 0.00000000000000E+00 1.11774292861773E-05 0.00000000000000E+00 2.52551674135418E-06 0.00000000000000E+00 5.80222962542861E-05 Total energy (etotal) [Ha]= -7.66277566541218E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.81717E-02 Relative = 6.28448E-04 --- Iteration: ( 25/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.704905866228 -7.770E+01 3.228E-02 4.011E+02 1.316E+00 1.373E+00 ETOT 2 -76.856099562654 8.488E-01 1.776E-03 8.667E+01 5.669E+01 5.570E+01 ETOT 3 -76.690006275926 1.661E-01 1.383E-02 5.402E+00 2.242E+02 2.799E+02 ETOT 4 -76.686088091096 3.918E-03 6.086E-03 4.724E+00 5.429E+02 5.118E+02 ETOT 5 -76.680511117738 5.577E-03 1.619E-03 5.825E-01 3.990E+02 1.128E+02 ETOT 6 -76.677868273785 2.643E-03 1.525E-03 2.553E-01 1.129E+02 7.520E-01 ETOT 7 -76.677063171365 8.051E-04 4.884E-04 1.132E-01 7.738E-01 2.208E-02 ETOT 8 -76.676565257368 4.979E-04 4.026E-04 2.925E-02 6.012E-03 1.933E-02 ETOT 9 -76.676126749336 4.385E-04 1.432E-04 1.501E-02 4.949E-03 1.533E-02 ETOT 10 -76.675686239373 4.405E-04 1.566E-04 6.556E-03 6.058E-03 9.268E-03 ETOT 11 -76.675481550261 2.047E-04 6.958E-05 2.751E-03 3.108E-03 6.159E-03 ETOT 12 -76.675502643239 -2.109E-05 6.065E-05 1.283E-03 2.111E-03 4.048E-03 ETOT 13 -76.675577839472 -7.520E-05 2.956E-05 5.998E-04 1.243E-03 2.805E-03 ETOT 14 -76.675692915150 -1.151E-04 2.212E-05 2.936E-04 6.613E-04 2.688E-03 ETOT 15 -76.675758333666 -6.542E-05 1.223E-05 1.658E-04 3.038E-04 2.649E-03 ETOT 16 -76.675852109877 -9.378E-05 7.511E-06 7.171E-05 5.285E-04 2.581E-03 ETOT 17 -76.675892377165 -4.027E-05 5.769E-06 3.492E-05 3.182E-04 2.537E-03 ETOT 18 -76.675924252361 -3.188E-05 2.521E-06 1.160E-05 1.478E-04 2.525E-03 At SCF step 18, forces are converged : for the second time, max diff in force= 1.478E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.14651921E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.75023461E-05 sigma(3 1)= -2.44842801E-07 sigma(3 3)= -4.26888061E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87983422 2 1.90363 0.88554737 3 1.20000 2.59097592 4 1.90363 0.88554737 5 1.20000 2.59097592 6 1.90363 0.90200498 7 1.20000 2.58679198 8 1.41465 4.66722578 9 1.50737 2.64693554 10 1.41465 4.66722578 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634391155473491 Compensation charge over fine fft grid = 1.634385312209808 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04140 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00223 0.04140 38.78430 0.00000 -0.00015 0.00004 0.00000 0.02153 -0.04189 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01265 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01293 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01276 0.00000 0.00000 -0.01265 0.00000 0.00000 19.62462 0.00000 0.00000 -0.00101 0.02153 0.00000 -0.01293 0.00018 0.00000 19.53544 0.03839 0.00223 -0.04189 0.00000 0.00018 -0.01276 0.00000 0.03839 19.57713 Atom # 10 0.64689 -1.86364 0.00204 0.00195 0.00081 -0.01447 -0.01382 -0.00574 -1.86364 5.43869 -0.00552 -0.00526 -0.00220 0.03947 0.03763 0.01573 0.00204 -0.00552 -0.36418 -0.00081 -0.00151 1.26493 0.00438 0.00815 0.00195 -0.00526 -0.00081 -0.36298 0.00032 0.00438 1.25855 -0.00183 0.00081 -0.00220 -0.00151 0.00032 -0.36228 0.00815 -0.00183 1.25484 -0.01447 0.03947 1.26493 0.00438 0.00815 -1.85209 -0.02259 -0.04197 -0.01382 0.03763 0.00438 1.25855 -0.00183 -0.02259 -1.81966 0.00991 -0.00574 0.01573 0.00815 -0.00183 1.25484 -0.04197 0.00991 -1.80065 Augmentation waves occupancies Rhoij: Atom # 1 1.18430 -0.00148 0.00000 0.03427 -0.04760 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18307 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03427 -0.00000 0.00000 0.63674 0.23629 0.00000 -0.00060 -0.00036 -0.04760 0.00025 0.00000 0.23629 0.88709 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00485 0.03313 0.00126 -0.00180 0.00999 -0.00983 -0.00924 -0.00323 0.03313 0.00235 -0.02874 -0.02595 -0.01093 -0.00150 -0.00110 -0.00065 0.00126 -0.02874 1.87801 -0.02247 -0.01344 0.05197 0.00599 0.01329 -0.00180 -0.02595 -0.02247 1.80776 0.06867 0.00594 0.03552 0.00046 0.00999 -0.01093 -0.01344 0.06867 1.81853 0.01338 0.00044 0.03149 -0.00983 -0.00150 0.05197 0.00594 0.01338 0.00191 0.00042 0.00068 -0.00924 -0.00110 0.00599 0.03552 0.00044 0.00042 0.00105 0.00010 -0.00323 -0.00065 0.01329 0.00046 0.03149 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23014836358476E+00 -6.66133814775094E-16 3.64094967037795E-01 8.49951848120026E+00 -3.20723602860944E+00 2.94854526444463E-01 1.18731658847256E+01 -2.94732156119943E+00 -1.14985086016427E-01 8.49951848120025E+00 3.20723602860944E+00 2.94854526444460E-01 1.18731658847256E+01 2.94732156119943E+00 -1.14985086016427E-01 1.35703362743493E+01 0.00000000000000E+00 -2.74805676054658E-01 1.69497072272613E+01 0.00000000000000E+00 -7.53965830461183E-01 7.35582429704932E+00 -2.13706390655608E+00 3.36476376920006E+00 6.36645535101355E+00 0.00000000000000E+00 2.56377265756773E+00 7.35582429704932E+00 2.13706390655608E+00 3.36476376920006E+00 Reduced coordinates (xred) 1.57719288322528E-01 1.57719288322528E-01 1.21522123364104E-02 6.86240322292581E-01 1.43776045408484E-01 9.84120940439395E-03 8.28985617752379E-01 3.30482655956284E-01 -3.83779867148504E-03 1.43776045408483E-01 6.86240322292581E-01 9.84120940439387E-03 3.30482655956284E-01 8.28985617752379E-01 -3.83779867148502E-03 6.62602313756415E-01 6.62602313756415E-01 -9.17204913277576E-03 8.27607731984201E-01 8.27607731984201E-01 -2.51647336427235E-02 5.39893686778512E-01 1.78435778353957E-01 1.12304007160130E-01 3.10856559537303E-01 3.10856559537303E-01 8.55697346506089E-02 1.78435778353957E-01 5.39893686778512E-01 1.12304007160130E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.52517E-03 8.59216E-04 (free atoms) 7.34635423413583E-04 -0.00000000000000E+00 1.65550428964494E-04 -8.40181745274190E-04 -6.74704160101259E-04 -8.45583013403403E-04 7.73795542139910E-05 2.85076380347757E-04 -1.01829524957912E-04 -8.40181745274190E-04 6.74704160101259E-04 -8.45583013403403E-04 7.73795542139910E-05 -2.85076380347757E-04 -1.01829524957912E-04 4.91557343702349E-04 -0.00000000000000E+00 5.62235060953285E-04 4.85562522830328E-04 -0.00000000000000E+00 4.33425359010455E-04 1.16950823687781E-03 -1.20530538031379E-03 1.10618907401616E-03 -2.52516738158149E-03 -0.00000000000000E+00 -1.47876392023793E-03 1.16950823687781E-03 1.20530538031379E-03 1.10618907401616E-03 Reduced forces (fred) -7.52280027385792E-03 -7.52280027385792E-03 -4.96009091252638E-03 4.61452993649171E-03 1.25926976542225E-02 2.53346889331735E-02 8.93089249797127E-04 -2.47785065138367E-03 3.05093562444916E-03 1.25926976542225E-02 4.61452993649171E-03 2.53346889331735E-02 -2.47785065138367E-03 8.93089249797127E-04 3.05093562444916E-03 -5.03363655218008E-03 -5.03363655218008E-03 -1.68452418636512E-02 -4.97224849674408E-03 -4.97224849674408E-03 -1.29859475323215E-02 -1.91021583346593E-02 -4.84979553051784E-03 -3.31427614406260E-02 2.58581729988315E-02 2.58581729988315E-02 4.43055540745058E-02 -4.84979553051784E-03 -1.91021583346593E-02 -3.31427614406260E-02 Scale of Primitive Cell (acell) [bohr] 1.18246902709676E+01 1.18246902709676E+01 2.99612084580595E+01 Real space primitive translations (rprimd) [bohr] 1.02401817746580E+01 -5.91234513548382E+00 0.00000000000000E+00 1.02401817746580E+01 5.91234513548382E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99612084580595E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62791218353423E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18244301249200E+01 1.18244301249200E+01 2.99612084580595E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.14651921306673E-06 0.00000000000000E+00 -2.44842801261711E-07 0.00000000000000E+00 -3.75023461354981E-05 0.00000000000000E+00 -2.44842801261711E-07 0.00000000000000E+00 -4.26888060791857E-06 Total energy (etotal) [Ha]= -7.66759242523610E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.81676E-02 Relative =-6.28395E-04 --- Iteration: ( 26/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676646515916 -7.668E+01 8.945E-06 2.932E-01 3.048E-02 3.165E-02 ETOT 2 -76.676033262131 6.133E-04 1.020E-06 4.324E-02 2.642E-02 5.236E-03 ETOT 3 -76.675969308661 6.395E-05 4.702E-06 6.973E-03 6.896E-03 4.225E-03 ETOT 4 -76.675955503017 1.381E-05 6.372E-07 2.088E-03 2.613E-03 1.612E-03 ETOT 5 -76.675954442395 1.061E-06 1.012E-07 3.070E-04 6.424E-04 1.026E-03 ETOT 6 -76.675953434143 1.008E-06 6.916E-08 1.025E-04 6.145E-04 1.051E-03 ETOT 7 -76.675953401021 3.312E-08 4.301E-08 7.332E-05 1.660E-04 1.199E-03 ETOT 8 -76.675953760783 -3.598E-07 1.557E-08 1.181E-05 1.255E-04 1.241E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.255E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.01693960E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.68497885E-05 sigma(3 1)= 1.34332477E-07 sigma(3 3)= -4.10978745E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87874180 2 1.90363 0.88817330 3 1.20000 2.59231061 4 1.90363 0.88817330 5 1.20000 2.59231061 6 1.90363 0.90278371 7 1.20000 2.58744162 8 1.41465 4.66435929 9 1.50737 2.63889994 10 1.41465 4.66435929 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633497114500788 Compensation charge over fine fft grid = 1.633459200651912 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04139 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00222 0.04139 38.78462 0.00000 -0.00014 0.00003 0.00000 0.02128 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01265 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07303 -0.00003 0.00000 -0.01293 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01276 0.00000 0.00000 -0.01265 0.00000 0.00000 19.62455 0.00000 0.00000 -0.00101 0.02128 0.00000 -0.01293 0.00018 0.00000 19.53579 0.03835 0.00222 -0.04154 0.00000 0.00018 -0.01276 0.00000 0.03835 19.57726 Atom # 10 0.64685 -1.86349 0.00202 0.00193 0.00083 -0.01432 -0.01373 -0.00591 -1.86349 5.43818 -0.00547 -0.00523 -0.00227 0.03908 0.03739 0.01619 0.00202 -0.00547 -0.36404 -0.00079 -0.00153 1.26420 0.00428 0.00825 0.00193 -0.00523 -0.00079 -0.36287 0.00031 0.00428 1.25802 -0.00180 0.00083 -0.00227 -0.00153 0.00031 -0.36218 0.00825 -0.00180 1.25431 -0.01432 0.03908 1.26420 0.00428 0.00825 -1.84829 -0.02210 -0.04252 -0.01373 0.03739 0.00428 1.25802 -0.00180 -0.02210 -1.81689 0.00973 -0.00591 0.01619 0.00825 -0.00180 1.25431 -0.04252 0.00973 -1.79788 Augmentation waves occupancies Rhoij: Atom # 1 1.18308 -0.00148 0.00000 0.03350 -0.04700 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18171 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03350 -0.00001 0.00000 0.63826 0.23584 0.00000 -0.00060 -0.00036 -0.04700 0.00025 0.00000 0.23584 0.88746 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00444 0.03301 0.00201 -0.00153 0.01084 -0.00969 -0.00917 -0.00330 0.03301 0.00234 -0.02847 -0.02580 -0.01128 -0.00149 -0.00108 -0.00066 0.00201 -0.02847 1.87629 -0.02344 -0.01517 0.05164 0.00582 0.01343 -0.00153 -0.02580 -0.02344 1.80479 0.06814 0.00577 0.03544 0.00050 0.01084 -0.01128 -0.01517 0.06814 1.81891 0.01352 0.00049 0.03160 -0.00969 -0.00149 0.05164 0.00577 0.01352 0.00190 0.00040 0.00069 -0.00917 -0.00108 0.00582 0.03544 0.00049 0.00040 0.00105 0.00010 -0.00330 -0.00066 0.01343 0.00050 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22870580321637E+00 -6.66133814775094E-16 3.65078935372206E-01 8.49779548472319E+00 -3.20813509652678E+00 2.88899930722248E-01 1.18725688300135E+01 -2.94588321450575E+00 -1.13205783892167E-01 8.49779548472319E+00 3.20813509652678E+00 2.88899930722246E-01 1.18725688300135E+01 2.94588321450575E+00 -1.13205783892167E-01 1.35708172387498E+01 0.00000000000000E+00 -2.75933521915607E-01 1.69492382481411E+01 0.00000000000000E+00 -7.46185545378793E-01 7.36613206208738E+00 -2.13592561163177E+00 3.36245373490408E+00 6.35637430560085E+00 0.00000000000000E+00 2.56952671095815E+00 7.36613206208738E+00 2.13592561163177E+00 3.36245373490408E+00 Reduced coordinates (xred) 1.57641489344477E-01 1.57641489344477E-01 1.21844846651689E-02 6.86200176942997E-01 1.43609175784060E-01 9.64201556045623E-03 8.28796116675154E-01 3.30559703755241E-01 -3.77823534638136E-03 1.43609175784060E-01 6.86200176942997E-01 9.64201556045616E-03 3.30559703755241E-01 8.28796116675154E-01 -3.77823534638134E-03 6.62594851165152E-01 6.62594851165152E-01 -9.20926254745165E-03 8.27546182135776E-01 8.27546182135776E-01 -2.49038918823658E-02 5.40275488647067E-01 1.79026980979484E-01 1.12221664962700E-01 3.10349834713241E-01 3.10349834713241E-01 8.57577794086970E-02 1.79026980979484E-01 5.40275488647067E-01 1.12221664962700E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24130E-03 3.43284E-04 (free atoms) 3.43882048606365E-04 -0.00000000000000E+00 -6.03163177208133E-05 -3.51755430646258E-04 4.47686606012596E-05 -1.45114562121199E-04 6.59982010669066E-05 -7.62997672064235E-05 -2.16818357123666E-04 -3.51755430646258E-04 -4.47686606012596E-05 -1.45114562121199E-04 6.59982010669066E-05 7.62997672064235E-05 -2.16818357123666E-04 1.10233017233713E-04 -0.00000000000000E+00 6.43836438239670E-04 -1.50051553289769E-05 -0.00000000000000E+00 -4.24593801404903E-04 -5.54447240756145E-04 2.61006121891500E-04 1.87656108960077E-04 1.24129903015989E-03 -0.00000000000000E+00 1.89627301455621E-04 -5.54447240756145E-04 -2.61006121891500E-04 1.87656108960077E-04 Reduced forces (fred) -3.52157915588802E-03 -3.52157915588802E-03 1.80723417232689E-03 3.86690791985411E-03 3.33750764969619E-03 4.34801071215241E-03 -1.12699676759489E-03 -2.24733514024829E-04 6.49644340019866E-03 3.33750764969619E-03 3.86690791985411E-03 4.34801071215241E-03 -2.24733514024829E-04 -1.12699676759489E-03 6.49644340019866E-03 -1.12885885539564E-03 -1.12885885539564E-03 -1.92910186918531E-02 1.53662694669689E-04 1.53662694669689E-04 1.27219375494524E-02 7.22113605526660E-03 4.13467535739301E-03 -5.62266639565637E-03 -1.27117213839762E-02 -1.27117213839762E-02 -5.68172846331558E-03 4.13467535739301E-03 7.22113605526660E-03 -5.62266639565637E-03 Scale of Primitive Cell (acell) [bohr] 1.18252425479760E+01 1.18252425479760E+01 2.99626078085875E+01 Real space primitive translations (rprimd) [bohr] 1.02406600465472E+01 -5.91262127398801E+00 0.00000000000000E+00 1.02406600465472E+01 5.91262127398801E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99626078085875E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62842053665531E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18249823897782E+01 1.18249823897782E+01 2.99626078085875E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.01693959643723E-06 0.00000000000000E+00 1.34332476764618E-07 0.00000000000000E+00 -3.68497885394008E-05 0.00000000000000E+00 1.34332476764618E-07 0.00000000000000E+00 -4.10978744877444E-06 Total energy (etotal) [Ha]= -7.66759537607831E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.95084E-05 Relative =-3.84846E-07 --- Iteration: ( 27/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676008395278 -7.668E+01 3.486E-07 1.385E-02 8.860E-03 9.285E-03 ETOT 2 -76.675968180058 4.022E-05 2.718E-08 1.156E-03 6.834E-03 2.717E-03 ETOT 3 -76.675964650187 3.530E-06 9.384E-08 2.224E-04 1.091E-03 1.761E-03 ETOT 4 -76.675963578891 1.071E-06 4.149E-08 4.761E-05 5.623E-04 1.296E-03 ETOT 5 -76.675963455156 1.237E-07 7.072E-09 1.400E-05 1.330E-04 1.219E-03 ETOT 6 -76.675963165063 2.901E-07 1.121E-08 5.922E-06 1.378E-04 1.086E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.378E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.86418791E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.57221891E-05 sigma(3 1)= 6.98296229E-08 sigma(3 3)= -3.16114831E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87919848 2 1.90363 0.88703383 3 1.20000 2.59100090 4 1.90363 0.88703383 5 1.20000 2.59100090 6 1.90363 0.90194702 7 1.20000 2.58455887 8 1.41465 4.66500240 9 1.50737 2.64064076 10 1.41465 4.66500240 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633598917763800 Compensation charge over fine fft grid = 1.633549897380867 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04145 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00221 0.04145 38.78414 0.00000 -0.00015 0.00003 0.00000 0.02117 -0.04149 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01257 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01284 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01268 0.00000 0.00000 -0.01257 0.00000 0.00000 19.62178 0.00000 0.00000 -0.00100 0.02117 0.00000 -0.01284 0.00018 0.00000 19.53302 0.03839 0.00221 -0.04149 0.00000 0.00018 -0.01268 0.00000 0.03839 19.57457 Atom # 10 0.64688 -1.86358 0.00202 0.00194 0.00083 -0.01436 -0.01375 -0.00587 -1.86358 5.43849 -0.00548 -0.00524 -0.00225 0.03917 0.03746 0.01610 0.00202 -0.00548 -0.36410 -0.00080 -0.00153 1.26452 0.00430 0.00823 0.00194 -0.00524 -0.00080 -0.36292 0.00032 0.00430 1.25829 -0.00181 0.00083 -0.00225 -0.00153 0.00032 -0.36223 0.00823 -0.00181 1.25457 -0.01436 0.03917 1.26452 0.00430 0.00823 -1.84996 -0.02220 -0.04238 -0.01375 0.03746 0.00430 1.25829 -0.00181 -0.02220 -1.81832 0.00979 -0.00587 0.01610 0.00823 -0.00181 1.25457 -0.04238 0.00979 -1.79928 Augmentation waves occupancies Rhoij: Atom # 1 1.18339 -0.00148 0.00000 0.03358 -0.04693 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18140 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03358 -0.00001 0.00000 0.63799 0.23615 0.00000 -0.00060 -0.00036 -0.04693 0.00025 0.00000 0.23615 0.88753 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00454 0.03302 0.00186 -0.00157 0.01066 -0.00972 -0.00919 -0.00329 0.03302 0.00234 -0.02854 -0.02585 -0.01121 -0.00149 -0.00109 -0.00066 0.00186 -0.02854 1.87655 -0.02323 -0.01475 0.05171 0.00586 0.01339 -0.00157 -0.02585 -0.02323 1.80533 0.06829 0.00580 0.03545 0.00049 0.01066 -0.01121 -0.01475 0.06829 1.81874 0.01349 0.00048 0.03156 -0.00972 -0.00149 0.05171 0.00580 0.01349 0.00190 0.00041 0.00069 -0.00919 -0.00109 0.00586 0.03545 0.00048 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01339 0.00049 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22958201901321E+00 -8.88178419700125E-16 3.66020973020229E-01 8.49769505340832E+00 -3.20794661227146E+00 2.89981888665809E-01 1.18726645039905E+01 -2.94656353189963E+00 -1.14024097477605E-01 8.49769505340832E+00 3.20794661227146E+00 2.89981888665807E-01 1.18726645039905E+01 2.94656353189963E+00 -1.14024097477605E-01 1.35703579809856E+01 0.00000000000000E+00 -2.75559323209016E-01 1.69490676322481E+01 0.00000000000000E+00 -7.48430103941711E-01 7.36451759767790E+00 -2.13639859211155E+00 3.36314249701220E+00 6.35959063999886E+00 0.00000000000000E+00 2.56857130855253E+00 7.36451759767790E+00 2.13639859211155E+00 3.36314249701220E+00 Reduced coordinates (xred) 1.57683900623781E-01 1.57683900623781E-01 1.22158964483149E-02 6.86177724419869E-01 1.43619874429936E-01 9.67810312780226E-03 8.28856374345627E-01 3.30506068698169E-01 -3.80553757864036E-03 1.43619874429936E-01 6.86177724419868E-01 9.67810312780218E-03 3.30506068698169E-01 8.28856374345627E-01 -3.80553757864034E-03 6.62570873476900E-01 6.62570873476900E-01 -9.19675211481127E-03 8.27535910360855E-01 8.27535910360855E-01 -2.49787452700100E-02 5.40235392556453E-01 1.78907737531415E-01 1.12244389017997E-01 3.10506143699646E-01 3.10506143699646E-01 8.57256917997873E-02 1.78907737531415E-01 5.40235392556453E-01 1.12244389017997E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08633E-03 3.27560E-04 (free atoms) 3.09489545492078E-04 -1.35525271560688E-21 2.79319585074955E-04 -2.97329607433531E-04 -1.24714440682076E-04 2.02266997491264E-04 5.97635921999373E-05 -3.29757217590521E-05 -6.11040729709172E-04 -2.97329607433531E-04 1.24714440682076E-04 2.02266997491264E-04 5.97635921999373E-05 3.29757217590521E-05 -6.11040729709172E-04 1.75075013797040E-04 -1.35525271560688E-21 1.08633042464530E-03 9.02682703635178E-05 -1.35525271560688E-21 -6.47282104290244E-04 -2.67019501789294E-04 2.74271605167460E-05 9.80458057333584E-05 4.34338204393140E-04 -1.35525271560688E-21 -9.69120524609093E-05 -2.67019501789294E-04 -2.74271605167460E-05 9.80458057333584E-05 Reduced forces (fred) -3.16938465892772E-03 -3.16938465892772E-03 -8.36916281545957E-03 2.30746758981909E-03 3.78224956005441E-03 -6.06046093668756E-03 -8.06993478137004E-04 -4.17046655300987E-04 1.83084166920876E-02 3.78224956005441E-03 2.30746758981909E-03 -6.06046093668756E-03 -4.17046655300987E-04 -8.06993478137004E-04 1.83084166920876E-02 -1.79288790517190E-03 -1.79288790517190E-03 -3.25493688271236E-02 -9.24408838505970E-04 -9.24408838505970E-04 1.93943053326699E-02 2.89662915205970E-03 2.57229556563918E-03 -2.93771491653620E-03 -4.44792033152882E-03 -4.44792033152882E-03 2.90374463218560E-03 2.57229556563918E-03 2.89662915205970E-03 -2.93771491653620E-03 Scale of Primitive Cell (acell) [bohr] 1.18252702908307E+01 1.18252702908307E+01 2.99626781029827E+01 Real space primitive translations (rprimd) [bohr] 1.02406840718593E+01 -5.91263514541533E+00 0.00000000000000E+00 1.02406840718593E+01 5.91263514541533E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99626781029827E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62844607430816E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18250101320225E+01 1.18250101320225E+01 2.99626781029827E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.86418790747624E-06 0.00000000000000E+00 6.98296228832248E-08 0.00000000000000E+00 -3.57221891181993E-05 0.00000000000000E+00 6.98296228832248E-08 0.00000000000000E+00 -3.16114831304729E-06 Total energy (etotal) [Ha]= -7.66759631650628E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.40428E-06 Relative =-1.22650E-07 --- Iteration: ( 28/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.689177091432 -7.669E+01 1.031E-04 4.454E+00 1.625E-01 1.631E-01 ETOT 2 -76.676565527563 1.261E-02 6.427E-06 3.330E-01 1.314E-01 3.177E-02 ETOT 3 -76.675561317563 1.004E-03 3.099E-05 6.831E-02 2.052E-02 1.402E-02 ETOT 4 -76.675304972828 2.563E-04 1.057E-05 1.334E-02 9.252E-03 1.183E-02 ETOT 5 -76.675288529305 1.644E-05 1.164E-06 3.702E-03 2.224E-03 1.207E-02 ETOT 6 -76.675247442531 4.109E-05 1.182E-06 1.857E-03 2.020E-03 1.204E-02 ETOT 7 -76.675241755787 5.687E-06 6.299E-07 1.050E-03 1.199E-03 1.238E-02 ETOT 8 -76.675251861144 -1.011E-05 1.323E-07 3.745E-04 6.664E-04 1.256E-02 ETOT 9 -76.675272146398 -2.029E-05 1.272E-07 2.107E-04 9.179E-04 1.258E-02 ETOT 10 -76.675285711170 -1.356E-05 1.594E-07 9.794E-05 4.639E-04 1.262E-02 ETOT 11 -76.675307457977 -2.175E-05 6.523E-08 4.247E-05 3.706E-04 1.268E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 3.706E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.30680874E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.30145313E-05 sigma(3 1)= -7.09989700E-07 sigma(3 3)= -1.27281076E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87891234 2 1.90363 0.88001937 3 1.20000 2.58579320 4 1.90363 0.88001937 5 1.20000 2.58579320 6 1.90363 0.89732301 7 1.20000 2.58094027 8 1.41465 4.66402196 9 1.50737 2.66412739 10 1.41465 4.66402196 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635244983489697 Compensation charge over fine fft grid = 1.635205432898297 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04146 0.00000 -0.00001 0.00015 0.00000 -0.00091 0.00226 0.04146 38.78459 0.00000 -0.00020 0.00001 0.00000 0.02050 -0.04200 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01257 0.00000 0.00000 -0.00001 -0.00020 0.00000 0.07303 -0.00003 0.00000 -0.01284 0.00018 0.00015 0.00001 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01266 0.00000 0.00000 -0.01257 0.00000 0.00000 19.62239 0.00000 0.00000 -0.00091 0.02050 0.00000 -0.01284 0.00018 0.00000 19.53360 0.03942 0.00226 -0.04200 0.00000 0.00018 -0.01266 0.00000 0.03942 19.57633 Atom # 10 0.64705 -1.86415 0.00209 0.00199 0.00073 -0.01481 -0.01417 -0.00521 -1.86415 5.44036 -0.00565 -0.00540 -0.00200 0.04039 0.03856 0.01426 0.00209 -0.00565 -0.36458 -0.00086 -0.00144 1.26709 0.00465 0.00774 0.00199 -0.00540 -0.00086 -0.36328 0.00033 0.00465 1.26014 -0.00188 0.00073 -0.00200 -0.00144 0.00033 -0.36256 0.00774 -0.00188 1.25633 -0.01481 0.04039 1.26709 0.00465 0.00774 -1.86331 -0.02397 -0.03981 -0.01417 0.03856 0.00465 1.26014 -0.00188 -0.02397 -1.82786 0.01016 -0.00521 0.01426 0.00774 -0.00188 1.25633 -0.03981 0.01016 -1.80847 Augmentation waves occupancies Rhoij: Atom # 1 1.18798 -0.00146 0.00000 0.03610 -0.04605 0.00000 -0.00004 0.00023 -0.00146 0.00000 0.00000 0.00002 0.00026 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.17542 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03610 0.00002 0.00000 0.63289 0.24262 0.00000 -0.00059 -0.00036 -0.04605 0.00026 0.00000 0.24262 0.88829 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00167 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00593 0.03333 -0.00011 -0.00215 0.00806 -0.01013 -0.00946 -0.00296 0.03333 0.00238 -0.02935 -0.02648 -0.00979 -0.00153 -0.00113 -0.00061 -0.00011 -0.02935 1.87944 -0.02006 -0.00899 0.05284 0.00646 0.01270 -0.00215 -0.02648 -0.02006 1.81696 0.06877 0.00641 0.03574 0.00037 0.00806 -0.00979 -0.00899 0.06877 1.81565 0.01277 0.00034 0.03100 -0.01013 -0.00153 0.05284 0.00641 0.01277 0.00195 0.00045 0.00065 -0.00946 -0.00113 0.00646 0.03574 0.00034 0.00045 0.00108 0.00009 -0.00296 -0.00061 0.01270 0.00037 0.03100 0.00065 0.00009 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.24322179487125E+00 -4.44089209850063E-15 3.89813462751182E-01 8.49715281152883E+00 -3.20895717489950E+00 3.13661383069844E-01 1.18736127857554E+01 -2.96001723363318E+00 -1.30720427716847E-01 8.49715281152883E+00 3.20895717489949E+00 3.13661383069842E-01 1.18736127857554E+01 2.96001723363318E+00 -1.30720427716848E-01 1.35595784796674E+01 0.00000000000000E+00 -2.71879873973417E-01 1.69444662717555E+01 0.00000000000000E+00 -7.95564342883112E-01 7.34021818967034E+00 -2.14428256546509E+00 3.37727152502234E+00 6.41678658649709E+00 0.00000000000000E+00 2.54673038393980E+00 7.34021818967034E+00 2.14428256546510E+00 3.37727152502234E+00 Reduced coordinates (xred) 1.58337157635728E-01 1.58337157635728E-01 1.30089236250486E-02 6.86181655979535E-01 1.43496429128006E-01 1.04675629920130E-02 8.29973794134442E-01 3.29388234288519E-01 -4.36242516715644E-03 1.43496429128007E-01 6.86181655979535E-01 1.04675629920129E-02 3.29388234288519E-01 8.29973794134442E-01 -4.36242516715644E-03 6.61991455103167E-01 6.61991455103167E-01 -9.07322310200868E-03 8.27244880805549E-01 8.27244880805549E-01 -2.65497135535938E-02 5.39672385634894E-01 1.77040412988002E-01 1.12706900936642E-01 3.13273594444795E-01 3.13273594444795E-01 8.49899355051537E-02 1.77040412988001E-01 5.39672385634894E-01 1.12706900936642E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26803E-02 3.73971E-03 (free atoms) -9.06714101721787E-04 -0.00000000000000E+00 -8.31504055072963E-04 -7.45568030432743E-04 -3.73876503287352E-03 -3.65976573811906E-03 -4.59001859286725E-05 1.37054858234233E-03 1.12247247667296E-03 -7.45568030432743E-04 3.73876503287352E-03 -3.65976573811906E-03 -4.59001859286725E-05 -1.37054858234233E-03 1.12247247667296E-03 2.08446589257634E-03 -0.00000000000000E+00 -3.20899143675910E-04 1.80915714577595E-03 -0.00000000000000E+00 4.44448082732520E-03 5.63815701402469E-03 -4.59035641939565E-03 3.77922782471697E-03 -1.26802865319571E-02 -0.00000000000000E+00 -5.77594675511806E-03 5.63815701402469E-03 4.59035641939565E-03 3.77922782471697E-03 Reduced forces (fred) 9.28611761235020E-03 9.28611761235020E-03 2.49160871676983E-02 -1.44719878553013E-02 2.97434662749258E-02 1.09665180329552E-01 8.57429086817620E-03 -7.63411683944321E-03 -3.36349797712911E-02 2.97434662749258E-02 -1.44719878553013E-02 1.09665180329552E-01 -7.63411683944321E-03 8.57429086817620E-03 -3.36349797712911E-02 -2.13480692542882E-02 -2.13480692542882E-02 9.61576914398466E-03 -1.85284931633876E-02 -1.85284931633876E-02 -1.33179232299813E-01 -8.48864972080695E-02 -3.05999368282137E-02 -1.13244871546629E-01 1.29865226393251E-01 1.29865226393251E-01 1.73076717964866E-01 -3.05999368282137E-02 -8.48864972080695E-02 -1.13244871546629E-01 Scale of Primitive Cell (acell) [bohr] 1.18262190165623E+01 1.18262190165623E+01 2.99650819688570E+01 Real space primitive translations (rprimd) [bohr] 1.02415056683430E+01 -5.91310950828117E+00 0.00000000000000E+00 1.02415056683430E+01 5.91310950828117E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99650819688570E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62931946060512E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18259588368820E+01 1.18259588368820E+01 2.99650819688570E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.30680873759754E-05 0.00000000000000E+00 -7.09989699593947E-07 0.00000000000000E+00 -4.30145312561036E-05 0.00000000000000E+00 -7.09989699593947E-07 0.00000000000000E+00 -1.27281075719965E-05 Total energy (etotal) [Ha]= -7.66753074579771E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.55707E-04 Relative = 8.55170E-06 --- Iteration: ( 29/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.687809448563 -7.669E+01 7.306E-05 4.122E+00 1.487E-01 1.531E-01 ETOT 2 -76.677432796147 1.038E-02 1.323E-05 6.529E-01 1.194E-01 3.375E-02 ETOT 3 -76.676280914609 1.152E-03 7.169E-05 7.886E-02 2.672E-02 2.072E-02 ETOT 4 -76.676008028160 2.729E-04 1.083E-05 3.077E-02 1.194E-02 9.219E-03 ETOT 5 -76.675973222615 3.481E-05 1.369E-06 5.236E-03 2.672E-03 6.546E-03 ETOT 6 -76.675915228028 5.799E-05 1.063E-06 1.793E-03 2.555E-03 4.366E-03 ETOT 7 -76.675896870782 1.836E-05 9.518E-07 1.410E-03 1.221E-03 3.170E-03 ETOT 8 -76.675895243207 1.628E-06 2.070E-07 3.351E-04 9.407E-04 2.346E-03 ETOT 9 -76.675899669119 -4.426E-06 1.276E-07 1.694E-04 6.114E-04 1.903E-03 ETOT 10 -76.675914124207 -1.446E-05 9.823E-08 8.020E-05 6.114E-04 1.359E-03 ETOT 11 -76.675928595295 -1.447E-05 9.330E-08 3.975E-05 3.406E-04 1.018E-03 ETOT 12 -76.675945505078 -1.691E-05 1.367E-07 1.862E-05 2.110E-04 9.763E-04 At SCF step 12, forces are converged : for the second time, max diff in force= 2.110E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.34301726E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.65866110E-05 sigma(3 1)= 2.24456383E-08 sigma(3 3)= 4.95061405E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87965437 2 1.90363 0.88588359 3 1.20000 2.59162453 4 1.90363 0.88588359 5 1.20000 2.59162453 6 1.90363 0.90112119 7 1.20000 2.58626765 8 1.41465 4.66843137 9 1.50737 2.64358887 10 1.41465 4.66843137 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633825358685395 Compensation charge over fine fft grid = 1.633767885661312 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04164 0.00000 -0.00002 0.00014 0.00000 -0.00099 0.00222 0.04164 38.78258 0.00000 -0.00015 0.00003 0.00000 0.02108 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01228 0.00000 0.00000 -0.00002 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01256 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01239 0.00000 0.00000 -0.01228 0.00000 0.00000 19.61238 0.00000 0.00000 -0.00099 0.02108 0.00000 -0.01256 0.00018 0.00000 19.52372 0.03854 0.00222 -0.04158 0.00000 0.00018 -0.01239 0.00000 0.03854 19.56539 Atom # 10 0.64696 -1.86385 0.00203 0.00194 0.00082 -0.01440 -0.01379 -0.00582 -1.86385 5.43938 -0.00550 -0.00525 -0.00223 0.03929 0.03755 0.01594 0.00203 -0.00550 -0.36427 -0.00080 -0.00152 1.26545 0.00433 0.00818 0.00194 -0.00525 -0.00080 -0.36308 0.00032 0.00433 1.25914 -0.00181 0.00082 -0.00223 -0.00152 0.00032 -0.36239 0.00818 -0.00181 1.25541 -0.01440 0.03929 1.26545 0.00433 0.00818 -1.85484 -0.02235 -0.04214 -0.01379 0.03755 0.00433 1.25914 -0.00181 -0.02235 -1.82279 0.00979 -0.00582 0.01594 0.00818 -0.00181 1.25541 -0.04214 0.00979 -1.80371 Augmentation waves occupancies Rhoij: Atom # 1 1.18374 -0.00148 0.00000 0.03385 -0.04676 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18018 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03385 -0.00000 0.00000 0.63767 0.23699 0.00000 -0.00060 -0.00036 -0.04676 0.00025 0.00000 0.23699 0.88776 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03306 0.00170 -0.00163 0.01041 -0.00976 -0.00921 -0.00326 0.03306 0.00234 -0.02862 -0.02590 -0.01109 -0.00150 -0.00109 -0.00066 0.00170 -0.02862 1.87678 -0.02291 -0.01420 0.05183 0.00591 0.01333 -0.00163 -0.02590 -0.02291 1.80659 0.06831 0.00586 0.03548 0.00048 0.01041 -0.01109 -0.01420 0.06831 1.81867 0.01342 0.00047 0.03151 -0.00976 -0.00150 0.05183 0.00586 0.01342 0.00191 0.00041 0.00068 -0.00921 -0.00109 0.00591 0.03548 0.00047 0.00041 0.00105 0.00010 -0.00326 -0.00066 0.01333 0.00048 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23141204789069E+00 -1.11022302462516E-15 3.70006538770600E-01 8.49710810573713E+00 -3.20823398696872E+00 2.91772699271826E-01 1.18726779617198E+01 -2.94837599105856E+00 -1.16308893246805E-01 8.49710810573713E+00 3.20823398696872E+00 2.91772699271823E-01 1.18726779617198E+01 2.94837599105856E+00 -1.16308893246805E-01 1.35689226837766E+01 0.00000000000000E+00 -2.74727208550446E-01 1.69482465328695E+01 0.00000000000000E+00 -7.53511357860281E-01 7.36355392321204E+00 -2.13734261993774E+00 3.36466083167327E+00 6.36607518915590E+00 2.22044604925031E-16 2.56706680377228E+00 7.36355392321204E+00 2.13734261993774E+00 3.36466083167327E+00 Reduced coordinates (xred) 1.57768326177337E-01 1.57768326177337E-01 1.23485286147050E-02 6.86151947604032E-01 1.43562433181970E-01 9.73756717359435E-03 8.28984421420221E-01 3.30343142816460E-01 -3.88167112174551E-03 1.43562433181970E-01 6.86151947604031E-01 9.73756717359427E-03 3.30343142816460E-01 8.28984421420221E-01 -3.88167112174550E-03 6.62480113375358E-01 6.62480113375358E-01 -9.16869417306841E-03 8.27469987579285E-01 8.27469987579285E-01 -2.51475462973149E-02 5.40251306617045E-01 1.78775273691739E-01 1.12291557594484E-01 3.10813047679202E-01 3.10813047679202E-01 8.56728045606100E-02 1.78775273691739E-01 5.40251306617045E-01 1.12291557594484E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.76348E-04 4.41998E-04 (free atoms) 2.01955954273998E-06 -0.00000000000000E+00 -3.93691445832345E-04 -2.18653260153574E-04 -5.33187621367618E-04 -8.11269233438173E-04 4.57193000752166E-05 1.26539753148644E-04 2.62153611808369E-04 -2.18653260153574E-04 5.33187621367618E-04 -8.11269233438173E-04 4.57193000752166E-05 -1.26539753148644E-04 2.62153611808369E-04 3.31178719043658E-04 -0.00000000000000E+00 2.06062515811072E-04 2.46385053827257E-04 -0.00000000000000E+00 5.43594688379901E-04 3.71316426283143E-04 -3.99323127330873E-04 7.15002497904487E-04 -9.76348264823225E-04 -0.00000000000000E+00 -6.87739510907995E-04 3.71316426283143E-04 3.99323127330873E-04 7.15002497904487E-04 Reduced forces (fred) -2.06823169008814E-05 -2.06823169008814E-05 1.17964183232772E-02 -9.13413425571230E-04 5.39187115083507E-03 2.43085577595114E-02 2.79995224576749E-04 -1.21641827389099E-03 -7.85506950325378E-03 5.39187115083507E-03 -9.13413425571230E-04 2.43085577595114E-02 -1.21641827389099E-03 2.79995224576749E-04 -7.85506950325378E-03 -3.39160251190018E-03 -3.39160251190018E-03 -6.17437758170010E-03 -2.52323026632948E-03 -2.52323026632948E-03 -1.62880611461688E-02 -6.16377858977464E-03 -1.44152725673834E-03 -2.14240585025597E-02 9.99878626569392E-03 9.99878626569392E-03 2.06071608971958E-02 -1.44152725673834E-03 -6.16377858977464E-03 -2.14240585025597E-02 Scale of Primitive Cell (acell) [bohr] 1.18256394629593E+01 1.18256394629593E+01 2.99636135053357E+01 Real space primitive translations (rprimd) [bohr] 1.02410037749227E+01 -5.91281973147965E+00 0.00000000000000E+00 1.02410037749227E+01 5.91281973147965E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99636135053357E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62878591338501E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18253792960292E+01 1.18253792960292E+01 2.99636135053357E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.34301726156029E-06 0.00000000000000E+00 2.24456382503335E-08 0.00000000000000E+00 -2.65866110186794E-05 0.00000000000000E+00 2.24456382503335E-08 0.00000000000000E+00 4.95061405209825E-06 Total energy (etotal) [Ha]= -7.66759455050779E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.38047E-04 Relative =-8.32138E-06 --- Iteration: ( 30/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676092367645 -7.668E+01 4.283E-07 4.581E-02 1.603E-02 1.657E-02 ETOT 2 -76.675985432329 1.069E-04 1.242E-07 8.698E-03 1.341E-02 3.159E-03 ETOT 3 -76.675971521825 1.391E-05 8.014E-07 8.353E-04 2.860E-03 1.981E-03 ETOT 4 -76.675969015054 2.507E-06 1.084E-07 3.514E-04 1.396E-03 7.860E-04 ETOT 5 -76.675968631516 3.835E-07 2.769E-08 5.880E-05 2.891E-04 4.969E-04 ETOT 6 -76.675968211568 4.199E-07 1.605E-08 1.871E-05 2.478E-04 4.390E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.478E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.44385369E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.04094571E-05 sigma(3 1)= -5.17789232E-08 sigma(3 3)= 1.73342344E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87959796 2 1.90363 0.88714110 3 1.20000 2.59094370 4 1.90363 0.88714110 5 1.20000 2.59094370 6 1.90363 0.90206482 7 1.20000 2.58497511 8 1.41465 4.66631659 9 1.50737 2.64115996 10 1.41465 4.66631659 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633553743136524 Compensation charge over fine fft grid = 1.633476545270793 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04155 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00222 0.04155 38.78334 0.00000 -0.00015 0.00003 0.00000 0.02136 -0.04156 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01242 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01270 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01253 0.00000 0.00000 -0.01242 0.00000 0.00000 19.61689 0.00000 0.00000 -0.00100 0.02136 0.00000 -0.01270 0.00018 0.00000 19.52823 0.03842 0.00222 -0.04156 0.00000 0.00018 -0.01253 0.00000 0.03842 19.56979 Atom # 10 0.64691 -1.86369 0.00202 0.00193 0.00083 -0.01437 -0.01375 -0.00587 -1.86369 5.43886 -0.00548 -0.00524 -0.00225 0.03919 0.03744 0.01610 0.00202 -0.00548 -0.36416 -0.00080 -0.00153 1.26486 0.00430 0.00822 0.00193 -0.00524 -0.00080 -0.36299 0.00032 0.00430 1.25863 -0.00180 0.00083 -0.00225 -0.00153 0.00032 -0.36229 0.00822 -0.00180 1.25492 -0.01437 0.03919 1.26486 0.00430 0.00822 -1.85180 -0.02222 -0.04235 -0.01375 0.03744 0.00430 1.25863 -0.00180 -0.02222 -1.82013 0.00976 -0.00587 0.01610 0.00822 -0.00180 1.25492 -0.04235 0.00976 -1.80111 Augmentation waves occupancies Rhoij: Atom # 1 1.18340 -0.00148 0.00000 0.03383 -0.04679 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18082 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03383 -0.00001 0.00000 0.63818 0.23629 0.00000 -0.00060 -0.00036 -0.04679 0.00025 0.00000 0.23629 0.88778 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00451 0.03301 0.00186 -0.00150 0.01065 -0.00972 -0.00918 -0.00329 0.03301 0.00234 -0.02855 -0.02584 -0.01121 -0.00149 -0.00109 -0.00066 0.00186 -0.02855 1.87648 -0.02315 -0.01478 0.05171 0.00586 0.01339 -0.00150 -0.02584 -0.02315 1.80525 0.06835 0.00581 0.03545 0.00049 0.01065 -0.01121 -0.01478 0.06835 1.81862 0.01348 0.00048 0.03155 -0.00972 -0.00149 0.05171 0.00581 0.01348 0.00190 0.00041 0.00069 -0.00918 -0.00109 0.00586 0.03545 0.00048 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01339 0.00049 0.03155 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23075315265707E+00 -1.33226762955019E-15 3.66170660836583E-01 8.49717045313068E+00 -3.20760496879642E+00 2.88730183732833E-01 1.18729177367011E+01 -2.94693777042881E+00 -1.14811448560579E-01 8.49717045313068E+00 3.20760496879642E+00 2.88730183732831E-01 1.18729177367011E+01 2.94693777042881E+00 -1.14811448560579E-01 1.35708927999228E+01 0.00000000000000E+00 -2.72852947822052E-01 1.69493081904950E+01 0.00000000000000E+00 -7.48165024892075E-01 7.36450495629103E+00 -2.13649179115264E+00 3.36359898575302E+00 6.35985201481320E+00 4.44089209850063E-16 2.56876952456595E+00 7.36450495629103E+00 2.13649179115264E+00 3.36359898575302E+00 Reduced coordinates (xred) 1.57738374697154E-01 1.57738374697154E-01 1.22206825832165E-02 6.86111448088570E-01 1.43620687713379E-01 9.63616232805571E-03 8.28886164293738E-01 3.30481115227436E-01 -3.83174956336632E-03 1.43620687713379E-01 6.86111448088570E-01 9.63616232805563E-03 3.30481115227436E-01 8.28886164293738E-01 -3.83174956336630E-03 6.62585617749408E-01 6.62585617749408E-01 -9.10627099290286E-03 8.27533457333633E-01 8.27533457333633E-01 -2.49694698864767E-02 5.40233387734536E-01 1.78896169594284E-01 1.12257698222473E-01 3.10513577710510E-01 3.10513577710510E-01 8.57308363194353E-02 1.78896169594284E-01 5.40233387734536E-01 1.12257698222473E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.39005E-04 1.43491E-04 (free atoms) -7.83409114905234E-06 -0.00000000000000E+00 -2.65035620040907E-04 -1.02933654785773E-04 -8.61553797468585E-05 -2.49123388685576E-04 2.27660454314166E-05 3.77816399330635E-05 9.02631208058490E-05 -1.02933654785773E-04 8.61553797468585E-05 -2.49123388685576E-04 2.27660454314166E-05 -3.77816399330635E-05 9.02631208058490E-05 2.63003649494022E-05 -0.00000000000000E+00 2.83718542871162E-04 -2.32355546183468E-05 -0.00000000000000E+00 8.01308026788371E-06 -1.36950162309528E-04 -3.86022244623299E-06 1.63771896953063E-04 4.39004824145765E-04 -0.00000000000000E+00 -3.65192612448106E-05 -1.36950162309528E-04 3.86022244623299E-06 1.63771896953063E-04 Reduced forces (fred) 8.02278289179694E-05 8.02278289179694E-05 7.94131321837090E-03 5.44715058451595E-04 1.56354319102085E-03 7.46453197222607E-03 -9.75099400706426E-06 -4.56536763758265E-04 -2.70457123565603E-03 1.56354319102085E-03 5.44715058451595E-04 7.46453197222607E-03 -4.56536763758265E-04 -9.75099400706426E-06 -2.70457123565603E-03 -2.69338349464576E-04 -2.69338349464576E-04 -8.50111322565599E-03 2.37952056628848E-04 2.37952056628848E-04 -2.40097464036684E-04 1.37966292979994E-03 1.42531188680939E-03 -4.90712882242129E-03 -4.49578684439869E-03 -4.49578684439869E-03 1.09423364302426E-03 1.42531188680939E-03 1.37966292979994E-03 -4.90712882242129E-03 Scale of Primitive Cell (acell) [bohr] 1.18254731806972E+01 1.18254731806972E+01 2.99631921820365E+01 Real space primitive translations (rprimd) [bohr] 1.02408597744838E+01 -5.91273659034860E+00 0.00000000000000E+00 1.02408597744838E+01 5.91273659034860E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99631921820365E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62863284067015E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18252130174254E+01 1.18252130174254E+01 2.99631921820365E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.44385368933483E-06 0.00000000000000E+00 -5.17789232218057E-08 0.00000000000000E+00 -3.04094570599309E-05 0.00000000000000E+00 -5.17789232218057E-08 0.00000000000000E+00 1.73342343577171E-06 Total energy (etotal) [Ha]= -7.66759682115680E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.27065E-05 Relative =-2.96136E-07 --- Iteration: ( 31/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675975489447 -7.668E+01 8.202E-08 6.656E-04 2.832E-03 2.926E-03 ETOT 2 -76.675972044652 3.445E-06 1.294E-08 1.262E-04 1.768E-03 1.359E-03 ETOT 3 -76.675971606799 4.379E-07 8.123E-09 1.081E-05 2.597E-04 1.106E-03 ETOT 4 -76.675971412770 1.940E-07 9.828E-09 4.153E-06 2.471E-04 8.592E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 2.471E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.01260125E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.68744992E-05 sigma(3 1)= -4.25383177E-08 sigma(3 3)= -4.45126027E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87913695 2 1.90363 0.88717253 3 1.20000 2.59051008 4 1.90363 0.88717253 5 1.20000 2.59051008 6 1.90363 0.90207904 7 1.20000 2.58479785 8 1.41465 4.66622079 9 1.50737 2.63860691 10 1.41465 4.66622079 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633415337212689 Compensation charge over fine fft grid = 1.633408930506747 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04143 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00222 0.04143 38.78457 0.00000 -0.00015 0.00003 0.00000 0.02114 -0.04151 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01260 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01288 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01271 0.00000 0.00000 -0.01260 0.00000 0.00000 19.62306 0.00000 0.00000 -0.00100 0.02114 0.00000 -0.01288 0.00018 0.00000 19.53443 0.03842 0.00222 -0.04151 0.00000 0.00018 -0.01271 0.00000 0.03842 19.57601 Atom # 10 0.64688 -1.86358 0.00202 0.00193 0.00083 -0.01437 -0.01374 -0.00587 -1.86358 5.43850 -0.00549 -0.00524 -0.00225 0.03920 0.03743 0.01610 0.00202 -0.00549 -0.36410 -0.00080 -0.00153 1.26451 0.00430 0.00822 0.00193 -0.00524 -0.00080 -0.36292 0.00032 0.00430 1.25828 -0.00181 0.00083 -0.00225 -0.00153 0.00032 -0.36223 0.00822 -0.00181 1.25456 -0.01437 0.03920 1.26451 0.00430 0.00822 -1.84994 -0.02221 -0.04234 -0.01374 0.03743 0.00430 1.25828 -0.00181 -0.02221 -1.81826 0.00980 -0.00587 0.01610 0.00822 -0.00181 1.25456 -0.04234 0.00980 -1.79922 Augmentation waves occupancies Rhoij: Atom # 1 1.18331 -0.00148 0.00000 0.03366 -0.04674 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18037 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03366 -0.00001 0.00000 0.63801 0.23626 0.00000 -0.00060 -0.00036 -0.04674 0.00025 0.00000 0.23626 0.88763 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00453 0.03301 0.00187 -0.00154 0.01064 -0.00973 -0.00918 -0.00329 0.03301 0.00234 -0.02857 -0.02583 -0.01121 -0.00150 -0.00109 -0.00066 0.00187 -0.02857 1.87644 -0.02313 -0.01470 0.05172 0.00586 0.01338 -0.00154 -0.02583 -0.02313 1.80517 0.06841 0.00581 0.03544 0.00049 0.01064 -0.01121 -0.01470 0.06841 1.81857 0.01348 0.00048 0.03154 -0.00973 -0.00150 0.05172 0.00581 0.01348 0.00190 0.00041 0.00069 -0.00918 -0.00109 0.00586 0.03544 0.00048 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01338 0.00049 0.03154 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23101952895141E+00 -1.44328993201270E-15 3.66477745384930E-01 8.49704511624988E+00 -3.20741634293127E+00 2.88384924604180E-01 1.18729302211427E+01 -2.94715283200620E+00 -1.15097210401199E-01 8.49704511624988E+00 3.20741634293126E+00 2.88384924604177E-01 1.18729302211427E+01 2.94715283200620E+00 -1.15097210401198E-01 1.35707824486106E+01 0.00000000000000E+00 -2.72064003462814E-01 1.69492204407318E+01 0.00000000000000E+00 -7.48217066292602E-01 7.36480284949643E+00 -2.13675386644461E+00 3.36351333912276E+00 6.36053272067742E+00 2.22044604925031E-16 2.56926411610877E+00 7.36480284949643E+00 2.13675386644461E+00 3.36351333912276E+00 Reduced coordinates (xred) 1.57749533308727E-01 1.57749533308727E-01 1.22307881096586E-02 6.86081345101411E-01 1.43628837446837E-01 9.62452686765146E-03 8.28895255322006E-01 3.30459669406773E-01 -3.84124168563426E-03 1.43628837446837E-01 6.86081345101411E-01 9.62452686765137E-03 3.30459669406773E-01 8.28895255322006E-01 -3.84124168563424E-03 6.62572472471977E-01 6.62572472471977E-01 -9.07983423420156E-03 8.27519484334375E-01 8.27519484334375E-01 -2.49709143681921E-02 5.40263768532208E-01 1.78886457585979E-01 1.12253525549310E-01 3.10543176632355E-01 3.10543176632356E-01 8.57463390276788E-02 1.78886457585979E-01 5.40263768532208E-01 1.12253525549310E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.59184E-04 2.57885E-04 (free atoms) 2.93983693208217E-05 -0.00000000000000E+00 1.46381745536849E-04 -1.22286228150032E-04 -1.24739220736670E-04 2.17594914671256E-04 3.64949478435997E-05 -5.62706470662644E-06 -4.70163044926749E-04 -1.22286228150032E-04 1.24739220736670E-04 2.17594914671256E-04 3.64949478435997E-05 5.62706470662644E-06 -4.70163044926749E-04 1.01711789640901E-04 -0.00000000000000E+00 8.59184140126825E-04 -1.29604530712891E-05 -0.00000000000000E+00 -6.11515400789375E-04 -1.69468373466604E-04 5.76848066958601E-05 1.04689374783130E-04 3.92369601655639E-04 -0.00000000000000E+00 -9.82929739295723E-05 -1.69468373466604E-04 -5.76848066958601E-05 1.04689374783130E-04 Reduced forces (fred) -3.01068102715098E-04 -3.01068102715098E-04 -4.38611572605786E-03 5.14771987078566E-04 1.98988956714173E-03 -6.51991458121779E-03 -4.07015760066631E-04 -3.40472278202009E-04 1.40877506112628E-02 1.98988956714173E-03 5.14771987078566E-04 -6.51991458121779E-03 -3.40472278202009E-04 -4.07015760066631E-04 1.40877506112628E-02 -1.04162837049791E-03 -1.04162837049791E-03 -2.57442009232027E-02 1.32727736491746E-04 1.32727736491746E-04 1.83231680035791E-02 2.07660122896377E-03 1.39444310774830E-03 -3.13686458242063E-03 -4.01824911594246E-03 -4.01824911594246E-03 2.94520575043262E-03 1.39444310774830E-03 2.07660122896377E-03 -3.13686458242063E-03 Scale of Primitive Cell (acell) [bohr] 1.18256116348298E+01 1.18256116348298E+01 2.99635429948725E+01 Real space primitive translations (rprimd) [bohr] 1.02409796757626E+01 -5.91280581741490E+00 0.00000000000000E+00 1.02409796757626E+01 5.91280581741490E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99635429948725E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62876029563631E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18253514685120E+01 1.18253514685120E+01 2.99635429948725E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.01260125010058E-06 0.00000000000000E+00 -4.25383176584741E-08 0.00000000000000E+00 -3.68744992273904E-05 0.00000000000000E+00 -4.25383176584741E-08 0.00000000000000E+00 -4.45126026707663E-06 Total energy (etotal) [Ha]= -7.66759714127704E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.20120E-06 Relative =-4.17497E-08 --- Iteration: ( 32/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676052325135 -7.668E+01 6.519E-07 3.089E-02 1.422E-02 1.361E-02 ETOT 2 -76.675980007574 7.232E-05 5.121E-08 5.931E-03 1.119E-02 2.416E-03 ETOT 3 -76.675971121120 8.886E-06 4.501E-07 7.436E-04 2.675E-03 1.416E-03 ETOT 4 -76.675969296252 1.825E-06 2.505E-07 1.989E-04 1.154E-03 7.202E-04 ETOT 5 -76.675969225885 7.037E-08 2.735E-08 2.773E-05 2.765E-04 7.100E-04 ETOT 6 -76.675969216442 9.442E-09 5.008E-08 1.274E-05 2.098E-04 7.483E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.098E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.00854235E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.64990318E-05 sigma(3 1)= 7.48928214E-08 sigma(3 3)= -4.81328843E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87876439 2 1.90363 0.88592906 3 1.20000 2.58994588 4 1.90363 0.88592906 5 1.20000 2.58994588 6 1.90363 0.90112201 7 1.20000 2.58883616 8 1.41465 4.66444613 9 1.50737 2.63796718 10 1.41465 4.66444613 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633335737077608 Compensation charge over fine fft grid = 1.633261970272755 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04140 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00223 0.04140 38.78520 0.00000 -0.00015 0.00003 0.00000 0.02128 -0.04175 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01263 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01290 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01274 0.00000 0.00000 -0.01263 0.00000 0.00000 19.62434 0.00000 0.00000 -0.00100 0.02128 0.00000 -0.01290 0.00018 0.00000 19.53569 0.03827 0.00223 -0.04175 0.00000 0.00018 -0.01274 0.00000 0.03827 19.57719 Atom # 10 0.64687 -1.86358 0.00203 0.00193 0.00083 -0.01439 -0.01368 -0.00590 -1.86358 5.43847 -0.00549 -0.00521 -0.00226 0.03926 0.03726 0.01618 0.00203 -0.00549 -0.36410 -0.00079 -0.00153 1.26450 0.00427 0.00824 0.00193 -0.00521 -0.00079 -0.36292 0.00032 0.00427 1.25825 -0.00182 0.00083 -0.00226 -0.00153 0.00032 -0.36222 0.00824 -0.00182 1.25455 -0.01439 0.03926 1.26450 0.00427 0.00824 -1.84989 -0.02203 -0.04246 -0.01368 0.03726 0.00427 1.25825 -0.00182 -0.02203 -1.81815 0.00987 -0.00590 0.01618 0.00824 -0.00182 1.25455 -0.04246 0.00987 -1.79915 Augmentation waves occupancies Rhoij: Atom # 1 1.18295 -0.00148 0.00000 0.03350 -0.04698 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17991 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03350 -0.00001 0.00000 0.63767 0.23515 0.00000 -0.00060 -0.00036 -0.04698 0.00025 0.00000 0.23515 0.88680 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00446 0.03301 0.00209 -0.00170 0.01069 -0.00974 -0.00915 -0.00331 0.03301 0.00234 -0.02862 -0.02571 -0.01127 -0.00150 -0.00108 -0.00066 0.00209 -0.02862 1.87631 -0.02313 -0.01487 0.05172 0.00580 0.01342 -0.00170 -0.02571 -0.02313 1.80464 0.06858 0.00574 0.03541 0.00046 0.01069 -0.01127 -0.01487 0.06858 1.81899 0.01351 0.00046 0.03156 -0.00974 -0.00150 0.05172 0.00574 0.01351 0.00190 0.00040 0.00069 -0.00915 -0.00108 0.00580 0.03541 0.00046 0.00040 0.00104 0.00010 -0.00331 -0.00066 0.01342 0.00046 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23152942741891E+00 -2.10942374678780E-15 3.63723885142541E-01 8.49679719340955E+00 -3.20551009322958E+00 2.84425372170765E-01 1.18731821127221E+01 -2.94667582721067E+00 -1.14806031979746E-01 8.49679719340955E+00 3.20551009322958E+00 2.84425372170763E-01 1.18731821127221E+01 2.94667582721067E+00 -1.14806031979745E-01 1.35719365983760E+01 0.00000000000000E+00 -2.66902514121011E-01 1.69498815631633E+01 0.00000000000000E+00 -7.43439338541940E-01 7.36628297041927E+00 -2.13768046519841E+00 3.36167989058885E+00 6.35851789870460E+00 2.22044604925031E-16 2.57339073822603E+00 7.36628297041926E+00 2.13768046519841E+00 3.36167989058885E+00 Reduced coordinates (xred) 1.57769016677542E-01 1.57769016677541E-01 1.21384647182260E-02 6.85884517413921E-01 1.43772998150423E-01 9.49205561166302E-03 8.28838786951468E-01 3.30500967694509E-01 -3.83139250830211E-03 1.43772998150423E-01 6.85884517413921E-01 9.49205561166293E-03 3.30500967694509E-01 8.28838786951468E-01 -3.83139250830209E-03 6.62606093996171E-01 6.62606093996171E-01 -8.90726972630365E-03 8.27523377732933E-01 8.27523377732933E-01 -2.48106119769838E-02 5.40395852277912E-01 1.78874231386354E-01 1.12188488061187E-01 3.10434157861416E-01 3.10434157861416E-01 8.58811146535637E-02 1.78874231386353E-01 5.40395852277912E-01 1.12188488061187E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.48324E-04 2.80573E-04 (free atoms) -5.20510527819420E-05 -0.00000000000000E+00 -6.78738117904489E-06 2.21313348329004E-05 -1.57726210310713E-04 3.70106770607736E-05 8.45249506178767E-05 -7.31264363102166E-05 -9.93084973098663E-05 2.21313348329004E-05 1.57726210310713E-04 3.70106770607736E-05 8.45249506178767E-05 7.31264363102166E-05 -9.93084973098663E-05 3.80710674328156E-05 -0.00000000000000E+00 2.61841446567702E-04 -2.12617663382617E-04 -0.00000000000000E+00 -4.87696636338082E-04 -3.67519689228089E-04 6.30543225665019E-04 3.18995414181307E-04 7.48324456286367E-04 -0.00000000000000E+00 -2.80752616915004E-04 -3.67519689228089E-04 -6.30543225665019E-04 3.18995414181307E-04 Reduced forces (fred) 5.33072057921130E-04 5.33072057921130E-04 2.03380963712713E-04 -1.15929076757767E-03 7.05982118727102E-04 -1.10900905219815E-03 -1.29804524212126E-03 -4.33250743776081E-04 2.97573649614654E-03 7.05982118727102E-04 -1.15929076757767E-03 -1.10900905219815E-03 -4.33250743776081E-04 -1.29804524212126E-03 2.97573649614654E-03 -3.89898401261653E-04 -3.89898401261653E-04 -7.84596655736431E-03 2.17748785686569E-03 2.17748785686569E-03 1.46136203760174E-02 7.49229830520472E-03 3.54832320524786E-05 -9.55856066496324E-03 -7.66383841603446E-03 -7.66383841603446E-03 8.41263165966386E-03 3.54832320524786E-05 7.49229830520472E-03 -9.55856066496324E-03 Scale of Primitive Cell (acell) [bohr] 1.18260172651728E+01 1.18260172651728E+01 2.99645707744578E+01 Real space primitive translations (rprimd) [bohr] 1.02413309516396E+01 -5.91300863258639E+00 0.00000000000000E+00 1.02413309516396E+01 5.91300863258639E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99645707744578E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62913371880076E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18257570899310E+01 1.18257570899310E+01 2.99645707744578E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.00854235039651E-06 0.00000000000000E+00 7.48928214295872E-08 0.00000000000000E+00 -3.64990317890343E-05 0.00000000000000E+00 7.48928214295872E-08 0.00000000000000E+00 -4.81328842685296E-06 Total energy (etotal) [Ha]= -7.66759692164424E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.19633E-06 Relative = 2.86443E-08 --- Iteration: ( 33/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675975962350 -7.668E+01 6.144E-08 2.283E-03 2.865E-03 3.496E-03 ETOT 2 -76.675970862348 5.100E-06 2.521E-08 2.864E-04 2.533E-03 1.184E-03 ETOT 3 -76.675970326365 5.360E-07 2.908E-08 4.557E-05 5.931E-04 8.206E-04 ETOT 4 -76.675970237224 8.914E-08 5.612E-09 1.125E-05 1.322E-04 7.935E-04 ETOT 5 -76.675970229490 7.734E-09 1.509E-09 1.572E-06 6.136E-05 8.093E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 6.136E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.32123164E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.20868213E-05 sigma(3 1)= 1.36170179E-09 sigma(3 3)= -1.90677932E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87893876 2 1.90363 0.88598767 3 1.20000 2.58991660 4 1.90363 0.88598767 5 1.20000 2.58991660 6 1.90363 0.90049483 7 1.20000 2.58756187 8 1.41465 4.66470248 9 1.50737 2.63920034 10 1.41465 4.66470248 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633349509662736 Compensation charge over fine fft grid = 1.633353850599071 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04152 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00222 0.04152 38.78389 0.00000 -0.00015 0.00003 0.00000 0.02124 -0.04162 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01246 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01273 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01256 0.00000 0.00000 -0.01246 0.00000 0.00000 19.61830 0.00000 0.00000 -0.00100 0.02124 0.00000 -0.01273 0.00018 0.00000 19.52966 0.03830 0.00222 -0.04162 0.00000 0.00018 -0.01256 0.00000 0.03830 19.57118 Atom # 10 0.64691 -1.86368 0.00202 0.00193 0.00083 -0.01439 -0.01370 -0.00591 -1.86368 5.43883 -0.00549 -0.00522 -0.00227 0.03924 0.03731 0.01620 0.00202 -0.00549 -0.36415 -0.00079 -0.00153 1.26480 0.00428 0.00824 0.00193 -0.00522 -0.00079 -0.36298 0.00032 0.00428 1.25857 -0.00182 0.00083 -0.00227 -0.00153 0.00032 -0.36228 0.00824 -0.00182 1.25486 -0.01439 0.03924 1.26480 0.00428 0.00824 -1.85146 -0.02207 -0.04246 -0.01370 0.03731 0.00428 1.25857 -0.00182 -0.02207 -1.81981 0.00984 -0.00591 0.01620 0.00824 -0.00182 1.25486 -0.04246 0.00984 -1.80080 Augmentation waves occupancies Rhoij: Atom # 1 1.18310 -0.00148 0.00000 0.03353 -0.04686 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18023 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03353 -0.00001 0.00000 0.63786 0.23539 0.00000 -0.00060 -0.00036 -0.04686 0.00025 0.00000 0.23539 0.88716 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00450 0.03300 0.00196 -0.00162 0.01069 -0.00974 -0.00916 -0.00331 0.03300 0.00234 -0.02860 -0.02575 -0.01128 -0.00150 -0.00108 -0.00066 0.00196 -0.02860 1.87652 -0.02311 -0.01485 0.05171 0.00582 0.01342 -0.00162 -0.02575 -0.02311 1.80458 0.06858 0.00576 0.03541 0.00047 0.01069 -0.01128 -0.01485 0.06858 1.81888 0.01351 0.00047 0.03156 -0.00974 -0.00150 0.05171 0.00576 0.01351 0.00190 0.00040 0.00069 -0.00916 -0.00108 0.00582 0.03541 0.00047 0.00040 0.00105 0.00010 -0.00331 -0.00066 0.01342 0.00047 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23128762459605E+00 -1.99840144432528E-15 3.64043117479994E-01 8.49686305609036E+00 -3.20613838517436E+00 2.85052652045061E-01 1.18731804716725E+01 -2.94663591094106E+00 -1.14560975133468E-01 8.49686305609036E+00 3.20613838517436E+00 2.85052652045059E-01 1.18731804716725E+01 2.94663591094106E+00 -1.14560975133467E-01 1.35718281269996E+01 0.00000000000000E+00 -2.68154201362314E-01 1.69497040125691E+01 0.00000000000000E+00 -7.44030145929996E-01 7.36606002463527E+00 -2.13692064639209E+00 3.36209858624956E+00 6.35844139343828E+00 4.44089209850063E-16 2.57224524578520E+00 7.36606002463526E+00 2.13692064639210E+00 3.36209858624956E+00 Reduced coordinates (xred) 1.57758732796817E-01 1.57758732796817E-01 1.21492355403002E-02 6.85947475896359E-01 1.43724471765357E-01 9.51308140380651E-03 8.28843324579732E-01 3.30507450152446E-01 -3.82325115842758E-03 1.43724471765357E-01 6.85947475896359E-01 9.51308140380642E-03 3.30507450152446E-01 8.28843324579732E-01 -3.82325115842756E-03 6.62607188154387E-01 6.62607188154387E-01 -8.94912826816696E-03 8.27522689701230E-01 8.27522689701230E-01 -2.48305682979549E-02 5.40325928596373E-01 1.78929322063661E-01 1.12203543131950E-01 3.10433416436287E-01 3.10433416436287E-01 8.58437142687613E-02 1.78929322063660E-01 5.40325928596373E-01 1.12203543131950E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.09311E-04 3.02678E-04 (free atoms) -3.68469687301795E-05 -0.00000000000000E+00 1.51116398473342E-04 2.87590750157251E-05 -1.39019541622558E-04 3.73217707651202E-04 6.15826896530048E-05 -7.02305218151105E-05 -3.14346053776866E-04 2.87590750157251E-05 1.39019541622558E-04 3.73217707651202E-04 6.15826896530048E-05 7.02305218151105E-05 -3.14346053776866E-04 6.50790436709608E-06 -0.00000000000000E+00 5.07505285111970E-04 -1.74361673007892E-04 -0.00000000000000E+00 -7.23600336973420E-04 -3.92646967770771E-04 4.44742799963053E-04 3.84005179420585E-05 8.09311143575058E-04 -0.00000000000000E+00 -1.29565690244682E-04 -3.92646967770771E-04 -4.44742799963053E-04 3.84005179420585E-05 Reduced forces (fred) 3.77358362199361E-04 3.77358362199361E-04 -4.52809434964870E-03 -1.11654418719343E-03 5.27487457682119E-04 -1.11832005677555E-02 -1.04595230054134E-03 -2.15412946486744E-04 9.41915374056832E-03 5.27487457682119E-04 -1.11654418719343E-03 -1.11832005677555E-02 -2.15412946486744E-04 -1.04595230054134E-03 9.41915374056832E-03 -6.66489596824287E-05 -6.66489596824287E-05 -1.52070313820889E-02 1.78567837800746E-03 1.78567837800746E-03 2.16821644133561E-02 6.65093141996803E-03 1.39144610994617E-03 -1.15064394118480E-03 -8.28834333389920E-03 -8.28834333389920E-03 3.88234285512550E-03 1.39144610994617E-03 6.65093141996803E-03 -1.15064394118480E-03 Scale of Primitive Cell (acell) [bohr] 1.18259032197009E+01 1.18259032197009E+01 2.99642818078906E+01 Real space primitive translations (rprimd) [bohr] 1.02412321882610E+01 -5.91295160985046E+00 0.00000000000000E+00 1.02412321882610E+01 5.91295160985046E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99642818078906E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62902872598701E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256430469682E+01 1.18256430469682E+01 2.99642818078906E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.32123164021046E-06 0.00000000000000E+00 1.36170179428777E-09 0.00000000000000E+00 -3.20868213483418E-05 0.00000000000000E+00 1.36170179428777E-09 0.00000000000000E+00 -1.90677931966217E-07 Total energy (etotal) [Ha]= -7.66759702294898E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01305E-06 Relative =-1.32121E-08 --- Iteration: ( 34/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -77.123362002861 -7.712E+01 4.877E+03 2.049E+02 7.144E-01 7.148E-01 ETOT 2 -76.687122629183 4.362E-01 4.312E+00 2.439E+01 6.946E-01 1.184E-01 ETOT 3 -76.646962886016 4.016E-02 9.152E-01 4.564E+00 9.866E-01 9.901E-01 ETOT 4 -76.636742973507 1.022E-02 1.989E-02 6.575E-01 9.857E-01 7.703E-02 ETOT 5 -76.635613465161 1.130E-03 8.356E-03 1.552E-01 1.774E-02 8.152E-02 ETOT 6 -76.634479481631 1.134E-03 1.870E-03 5.893E-02 5.480E-03 8.616E-02 ETOT 7 -76.633566955880 9.125E-04 1.593E-04 1.718E-02 4.312E-03 8.702E-02 ETOT 8 -76.632996517012 5.704E-04 6.275E-05 9.041E-03 2.756E-03 8.845E-02 ETOT 9 -76.632798597267 1.979E-04 1.032E-05 6.283E-03 8.201E-04 8.839E-02 ETOT 10 -76.632541318726 2.573E-04 7.787E-06 3.922E-03 1.305E-03 8.849E-02 ETOT 11 -76.632465696560 7.562E-05 2.875E-06 2.746E-03 7.441E-04 8.869E-02 ETOT 12 -76.632411902454 5.379E-05 1.943E-06 1.575E-03 1.186E-03 8.877E-02 ETOT 13 -76.632421456463 -9.554E-06 1.326E-06 1.176E-03 3.212E-04 8.878E-02 ETOT 14 -76.632477306822 -5.585E-05 4.822E-07 5.924E-04 5.430E-04 8.869E-02 ETOT 15 -76.632575941077 -9.863E-05 6.162E-07 3.199E-04 4.609E-04 8.870E-02 ETOT 16 -76.632649435493 -7.349E-05 6.986E-07 1.395E-04 3.323E-04 8.875E-02 At SCF step 16, forces are converged : for the second time, max diff in force= 3.323E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.19747551E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.61579536E-05 sigma(3 1)= -2.09822970E-05 sigma(3 3)= 7.51035588E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.94154462 2 1.90363 0.87463642 3 1.20000 2.59099752 4 1.90363 0.87463642 5 1.20000 2.59099752 6 1.90363 0.88424833 7 1.20000 2.58790815 8 1.41465 4.65441684 9 1.50737 2.70437577 10 1.41465 4.65441684 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.627818349360128 Compensation charge over fine fft grid = 1.627865223634869 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33803 0.04071 0.00000 0.00002 0.00010 0.00000 -0.00099 0.00123 0.04071 38.73838 0.00000 -0.00033 -0.00007 0.00000 0.02452 -0.02189 0.00000 0.00000 0.07310 0.00000 0.00000 -0.01432 0.00000 0.00000 0.00002 -0.00033 0.00000 0.07317 -0.00003 0.00000 -0.01481 0.00019 0.00010 -0.00007 0.00000 -0.00003 0.07314 0.00000 0.00019 -0.01464 0.00000 0.00000 -0.01432 0.00000 0.00000 19.64229 0.00000 0.00000 -0.00099 0.02452 0.00000 -0.01481 0.00019 0.00000 19.54848 0.04403 0.00123 -0.02189 0.00000 0.00019 -0.01464 0.00000 0.04403 19.59760 Atom # 10 0.64545 -1.85887 0.00146 0.00249 0.00085 -0.01026 -0.01773 -0.00608 -1.85887 5.42285 -0.00387 -0.00678 -0.00233 0.02749 0.04857 0.01665 0.00146 -0.00387 -0.36031 -0.00113 -0.00142 1.24409 0.00605 0.00769 0.00249 -0.00678 -0.00113 -0.36012 -0.00014 0.00605 1.24330 0.00066 0.00085 -0.00233 -0.00142 -0.00014 -0.35907 0.00769 0.00066 1.23768 -0.01026 0.02749 1.24409 0.00605 0.00769 -1.74250 -0.03105 -0.03971 -0.01773 0.04857 0.00605 1.24330 0.00066 -0.03105 -1.73942 -0.00308 -0.00608 0.01665 0.00769 0.00066 1.23768 -0.03971 -0.00308 -1.71061 Augmentation waves occupancies Rhoij: Atom # 1 1.21452 -0.00172 0.00000 0.05113 -0.02090 0.00000 -0.00005 0.00015 -0.00172 0.00000 0.00000 0.00002 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00000 1.26578 0.00000 0.00000 -0.00187 0.00000 0.00000 0.05113 0.00002 0.00000 0.66184 0.29279 0.00000 -0.00064 -0.00041 -0.02090 0.00019 0.00000 0.29279 0.97860 0.00000 -0.00042 -0.00140 0.00000 0.00000 -0.00187 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00064 -0.00042 0.00000 0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00041 -0.00140 0.00000 0.00000 0.00000 Atom # 10 2.01015 0.03086 -0.02988 0.02011 0.00902 -0.00794 -0.01066 -0.00342 0.03086 0.00246 -0.01860 -0.03454 -0.01171 -0.00135 -0.00139 -0.00058 -0.02988 -0.01860 1.88692 -0.00301 -0.02139 0.04482 0.00983 0.01249 0.02011 -0.03454 -0.00301 1.77525 0.04987 0.01030 0.03937 0.00408 0.00902 -0.01171 -0.02139 0.04987 1.78177 0.01277 0.00407 0.03116 -0.00794 -0.00135 0.04482 0.01030 0.01277 0.00167 0.00060 0.00058 -0.01066 -0.00139 0.00983 0.03937 0.00407 0.00060 0.00128 0.00023 -0.00342 -0.00058 0.01249 0.00408 0.03116 0.00058 0.00023 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.15729421810529E+00 0.00000000000000E+00 4.65426531166113E-01 8.51798161272765E+00 -3.39952569637817E+00 4.86396278250701E-01 1.18719291314422E+01 -2.93556064893806E+00 -4.17852206898898E-02 8.51798161272765E+00 3.39952569637817E+00 4.86396278250701E-01 1.18719291314422E+01 2.93556064893806E+00 -4.17852206898898E-02 1.35364249905515E+01 0.00000000000000E+00 -6.58188758915953E-01 1.68953394433272E+01 0.00000000000000E+00 -9.35907804669137E-01 7.29120555782165E+00 -1.90790251005240E+00 3.49313278834573E+00 6.34147735666973E+00 0.00000000000000E+00 2.21512761685750E+00 7.29120555782165E+00 1.90790251005240E+00 3.49313278834573E+00 Reduced coordinates (xred) 1.54616445855951E-01 1.54616445855951E-01 1.55800950624733E-02 7.05476968204931E-01 1.28794374183073E-01 1.62820547298678E-02 8.30371127683398E-01 3.32393797568882E-01 -1.39875504931746E-03 1.28794374183073E-01 7.05476968204931E-01 1.62820547298678E-02 3.32393797568882E-01 8.30371127683398E-01 -1.39875504931746E-03 6.62894800754662E-01 6.62894800754662E-01 -2.20327865866803E-02 8.27384828843976E-01 8.27384828843976E-01 -3.13293969940266E-02 5.18883649825956E-01 1.95234333155094E-01 1.16932184273881E-01 3.10549674066380E-01 3.10549674066380E-01 7.41511206069006E-02 1.95234333155094E-01 5.18883649825956E-01 1.16932184273881E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.87468E-02 2.84782E-02 (free atoms) 2.47859608326945E-03 -0.00000000000000E+00 -8.45200287527673E-03 -7.49169394140477E-03 3.54322247868099E-02 1.22037083819253E-02 -7.91145946293680E-03 6.01507293633169E-03 -7.91723985667808E-03 -7.49169394140477E-03 -3.54322247868099E-02 1.22037083819253E-02 -7.91145946293680E-03 -6.01507293633169E-03 -7.91723985667808E-03 -1.64254047020582E-02 -0.00000000000000E+00 2.35434690716804E-02 1.29493745752427E-02 -0.00000000000000E+00 3.90660766579760E-03 4.62639398910406E-03 -8.87468160100557E-02 -3.31522814509447E-02 2.25509528740211E-02 -0.00000000000000E+00 3.87335519891938E-02 4.62639398910406E-03 8.87468160100557E-02 -3.31522814509447E-02 Reduced forces (fred) -2.53066775639632E-02 -2.53066775639632E-02 2.52487957478584E-01 2.85362681742122E-01 -1.32381012592590E-01 -3.64563222290160E-01 1.16235341550771E-01 4.53180112043191E-02 2.36512901116972E-01 -1.32381012592590E-01 2.85362681742122E-01 -3.64563222290160E-01 4.53180112043191E-02 1.16235341550771E-01 2.36512901116972E-01 1.67704783953459E-01 1.67704783953459E-01 -7.03317604784201E-01 -1.32214219671638E-01 -1.32214219671638E-01 -1.16702680389838E-01 -5.70395557758384E-01 4.75923802754496E-01 9.90363107162351E-01 -2.30247153618592E-01 -2.30247153618592E-01 -1.15709324428287E+00 4.75923802754496E-01 -5.70395557758384E-01 9.90363107162351E-01 Scale of Primitive Cell (acell) [bohr] 1.17899368963764E+01 1.17899368963764E+01 2.98731509210848E+01 Real space primitive translations (rprimd) [bohr] 1.02100853522619E+01 -5.89496844818818E+00 0.00000000000000E+00 1.02100853522619E+01 5.89496844818818E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.98731509210848E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.59601824233434E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.17896775149114E+01 1.17896775149114E+01 2.98731509210848E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.19747550547312E-06 0.00000000000000E+00 -2.09822970084632E-05 0.00000000000000E+00 -9.61579536144482E-05 0.00000000000000E+00 -2.09822970084632E-05 0.00000000000000E+00 7.51035587650524E-05 Total energy (etotal) [Ha]= -7.66326494354926E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.33208E-02 Relative = 5.65145E-04 --- Iteration: ( 35/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.862652908132 -7.686E+01 2.832E-01 1.354E+02 5.791E-01 6.678E-01 ETOT 2 -76.726095333005 1.366E-01 6.735E-03 2.526E+01 5.838E-01 1.094E-01 ETOT 3 -76.687735569269 3.836E-02 1.799E-03 3.370E+00 2.085E-01 1.533E-01 ETOT 4 -76.679798935603 7.937E-03 1.315E-03 3.289E-01 5.846E+01 5.847E+01 ETOT 5 -76.679253015679 5.459E-04 4.660E-04 1.268E-01 5.847E+01 1.209E-02 ETOT 6 -76.678561215080 6.918E-04 5.076E-04 4.866E-02 3.306E-03 8.782E-03 ETOT 7 -76.678052186604 5.090E-04 1.471E-04 1.644E-02 2.770E-03 7.611E-03 ETOT 8 -76.677634279051 4.179E-04 2.430E-04 9.092E-03 1.604E-03 6.006E-03 ETOT 9 -76.677095330968 5.389E-04 9.323E-05 5.255E-03 1.988E-03 4.624E-03 ETOT 10 -76.676797771678 2.976E-04 1.458E-04 3.677E-03 7.084E-04 4.123E-03 ETOT 11 -76.676461865821 3.359E-04 4.637E-05 2.362E-03 7.649E-04 3.358E-03 ETOT 12 -76.676251361589 2.105E-04 6.804E-05 1.558E-03 6.458E-04 2.712E-03 ETOT 13 -76.676049583885 2.018E-04 1.901E-05 8.068E-04 8.031E-04 1.909E-03 ETOT 14 -76.675925088800 1.245E-04 2.987E-05 2.858E-04 7.153E-04 1.194E-03 ETOT 15 -76.675915748146 9.341E-06 7.154E-06 1.286E-04 2.207E-04 9.852E-04 ETOT 16 -76.675933614718 -1.787E-05 1.181E-05 4.994E-05 1.471E-04 8.382E-04 At SCF step 16, forces are converged : for the second time, max diff in force= 1.471E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.55572317E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.43718145E-05 sigma(3 1)= -8.70046029E-09 sigma(3 3)= -2.11873733E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87884766 2 1.90363 0.88584649 3 1.20000 2.59035153 4 1.90363 0.88584649 5 1.20000 2.59035153 6 1.90363 0.90115904 7 1.20000 2.58507519 8 1.41465 4.66467623 9 1.50737 2.63918639 10 1.41465 4.66467623 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633313592654297 Compensation charge over fine fft grid = 1.633342013638498 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04102 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00223 0.04102 38.78851 0.00000 -0.00015 0.00003 0.00000 0.02125 -0.04170 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01319 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01346 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01330 0.00000 0.00000 -0.01319 0.00000 0.00000 19.64307 0.00000 0.00000 -0.00100 0.02125 0.00000 -0.01346 0.00018 0.00000 19.55441 0.03830 0.00223 -0.04170 0.00000 0.00018 -0.01330 0.00000 0.03830 19.59592 Atom # 10 0.64675 -1.86318 0.00202 0.00193 0.00083 -0.01438 -0.01369 -0.00591 -1.86318 5.43717 -0.00549 -0.00522 -0.00227 0.03924 0.03729 0.01619 0.00202 -0.00549 -0.36387 -0.00079 -0.00153 1.26329 0.00428 0.00824 0.00193 -0.00522 -0.00079 -0.36270 0.00032 0.00428 1.25706 -0.00182 0.00083 -0.00227 -0.00153 0.00032 -0.36200 0.00824 -0.00182 1.25335 -0.01438 0.03924 1.26329 0.00428 0.00824 -1.84348 -0.02208 -0.04246 -0.01369 0.03729 0.00428 1.25706 -0.00182 -0.02208 -1.81185 0.00983 -0.00591 0.01619 0.00824 -0.00182 1.25335 -0.04246 0.00983 -1.79283 Augmentation waves occupancies Rhoij: Atom # 1 1.18295 -0.00148 0.00000 0.03352 -0.04699 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18022 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03352 -0.00001 0.00000 0.63779 0.23538 0.00000 -0.00060 -0.00036 -0.04699 0.00025 0.00000 0.23538 0.88698 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00446 0.03300 0.00194 -0.00168 0.01067 -0.00974 -0.00916 -0.00331 0.03300 0.00234 -0.02859 -0.02574 -0.01128 -0.00150 -0.00108 -0.00066 0.00194 -0.02859 1.87656 -0.02311 -0.01483 0.05170 0.00582 0.01342 -0.00168 -0.02574 -0.02311 1.80460 0.06855 0.00577 0.03541 0.00048 0.01067 -0.01128 -0.01483 0.06855 1.81887 0.01351 0.00047 0.03156 -0.00974 -0.00150 0.05170 0.00577 0.01351 0.00190 0.00040 0.00069 -0.00916 -0.00108 0.00582 0.03541 0.00047 0.00040 0.00105 0.00010 -0.00331 -0.00066 0.01342 0.00048 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23124442381951E+00 0.00000000000000E+00 3.64045552168919E-01 8.49688909570134E+00 -3.20621692782848E+00 2.85169683224330E-01 1.18731811234250E+01 -2.94662148284345E+00 -1.14508213621188E-01 8.49688909570134E+00 3.20621692782848E+00 2.85169683224330E-01 1.18731811234250E+01 2.94662148284345E+00 -1.14508213621188E-01 1.35718122166752E+01 0.00000000000000E+00 -2.68350199135691E-01 1.69496884639333E+01 0.00000000000000E+00 -7.44116130369280E-01 7.36597440323899E+00 -2.13684250376577E+00 3.36215505433391E+00 6.35844280912153E+00 0.00000000000000E+00 2.57205429909529E+00 7.36597440323899E+00 2.13684250376577E+00 3.36215505433391E+00 Reduced coordinates (xred) 1.57756939047897E-01 1.57756939047897E-01 1.21493410840357E-02 6.85956760249089E-01 1.43719388844468E-01 9.51700612101201E-03 8.28843793500713E-01 3.30509362815899E-01 -3.82149798540023E-03 1.43719388844468E-01 6.85956760249089E-01 9.51700612101201E-03 3.30509362815899E-01 8.28843793500713E-01 -3.82149798540023E-03 6.62607736156554E-01 6.62607736156554E-01 -8.95568722058067E-03 8.27523585085166E-01 8.27523585085166E-01 -2.48334875131075E-02 5.40316220893280E-01 1.78932107332263E-01 1.12205651982705E-01 3.10434106217325E-01 3.10434106217325E-01 8.58375134106007E-02 1.78932107332263E-01 5.40316220893280E-01 1.12205651982705E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.38157E-04 3.06224E-04 (free atoms) -4.18872969139333E-05 -0.00000000000000E+00 7.25355667669212E-05 4.89133663408924E-05 -1.10217403199643E-04 1.51151758253676E-04 5.20757751651696E-05 -6.82728635200596E-05 -3.39475245411547E-04 4.89133663408924E-05 1.10217403199643E-04 1.51151758253676E-04 5.20757751651696E-05 6.82728635200596E-05 -3.39475245411547E-04 -2.34697607597925E-05 -0.00000000000000E+00 5.71440811955280E-04 -1.67495195231352E-04 -0.00000000000000E+00 -8.38156544052952E-04 -3.61902219112814E-04 3.58753517932361E-04 3.86490197578206E-04 7.54678408118582E-04 -0.00000000000000E+00 -2.02153255509918E-04 -3.61902219112814E-04 -3.58753517932361E-04 3.86490197578206E-04 Reduced forces (fred) 4.28976675761076E-04 4.28976675761076E-04 -2.17347181817516E-03 -1.15264100896030E-03 1.50776728421350E-04 -4.52914482474008E-03 -9.37012369697532E-04 -1.29625707423398E-04 1.01721115827357E-02 1.50776728421350E-04 -1.15264100896030E-03 -4.52914482474008E-03 -1.29625707423398E-04 -9.37012369697532E-04 1.01721115827357E-02 2.40358788783396E-04 2.40358788783396E-04 -1.71227792915838E-02 1.71535375519534E-03 1.71535375519534E-03 2.51147086721179E-02 5.82760519537511E-03 1.58502929496032E-03 -1.15808780420292E-02 -7.72882135241536E-03 -7.72882135241536E-03 6.05736500570834E-03 1.58502929496032E-03 5.82760519537511E-03 -1.15808780420292E-02 Scale of Primitive Cell (acell) [bohr] 1.18258795756664E+01 1.18258795756664E+01 2.99642218990194E+01 Real space primitive translations (rprimd) [bohr] 1.02412117125271E+01 -5.91293978783322E+00 0.00000000000000E+00 1.02412117125271E+01 5.91293978783322E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99642218990194E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62900695901314E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256194034538E+01 1.18256194034538E+01 2.99642218990194E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.55572317276266E-05 0.00000000000000E+00 -8.70046029178675E-09 0.00000000000000E+00 -5.43718145013038E-05 0.00000000000000E+00 -8.70046029178675E-09 0.00000000000000E+00 -2.11873733470179E-05 Total energy (etotal) [Ha]= -7.66759336147185E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.32842E-02 Relative =-5.64667E-04 --- Iteration: ( 36/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676007425938 -7.668E+01 5.395E-06 1.552E-02 6.545E-03 6.187E-03 ETOT 2 -76.675969464348 3.796E-05 1.080E-06 1.662E-03 6.805E-03 9.126E-04 ETOT 3 -76.675967049404 2.415E-06 4.881E-07 3.685E-04 1.672E-03 7.594E-04 ETOT 4 -76.675966426792 6.226E-07 4.279E-07 2.592E-05 5.336E-04 1.112E-03 ETOT 5 -76.675966523461 -9.667E-08 1.551E-07 9.487E-06 1.006E-04 1.163E-03 ETOT 6 -76.675966596996 -7.353E-08 1.563E-07 3.266E-06 4.562E-05 1.173E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 4.562E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.79806153E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.56854176E-05 sigma(3 1)= 2.86371567E-07 sigma(3 3)= -4.93028669E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87847002 2 1.90363 0.88594299 3 1.20000 2.59069976 4 1.90363 0.88594299 5 1.20000 2.59069976 6 1.90363 0.90179103 7 1.20000 2.59006141 8 1.41465 4.66420162 9 1.50737 2.63601890 10 1.41465 4.66420162 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633165589279903 Compensation charge over fine fft grid = 1.633149349994439 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04143 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00223 0.04143 38.78524 0.00000 -0.00014 0.00003 0.00000 0.02106 -0.04172 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01259 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01286 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01270 0.00000 0.00000 -0.01259 0.00000 0.00000 19.62326 0.00000 0.00000 -0.00100 0.02106 0.00000 -0.01286 0.00018 0.00000 19.53467 0.03826 0.00223 -0.04172 0.00000 0.00018 -0.01270 0.00000 0.03826 19.57615 Atom # 10 0.64689 -1.86362 0.00203 0.00192 0.00083 -0.01439 -0.01365 -0.00591 -1.86362 5.43863 -0.00550 -0.00520 -0.00227 0.03927 0.03718 0.01620 0.00203 -0.00550 -0.36412 -0.00079 -0.00153 1.26463 0.00424 0.00825 0.00192 -0.00520 -0.00079 -0.36294 0.00032 0.00424 1.25837 -0.00183 0.00083 -0.00227 -0.00153 0.00032 -0.36225 0.00825 -0.00183 1.25466 -0.01439 0.03927 1.26463 0.00424 0.00825 -1.85056 -0.02189 -0.04250 -0.01365 0.03718 0.00424 1.25837 -0.00183 -0.02189 -1.81879 0.00993 -0.00591 0.01620 0.00825 -0.00183 1.25466 -0.04250 0.00993 -1.79977 Augmentation waves occupancies Rhoij: Atom # 1 1.18281 -0.00148 0.00000 0.03317 -0.04696 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17931 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03317 -0.00001 0.00000 0.63752 0.23491 0.00000 -0.00060 -0.00036 -0.04696 0.00025 0.00000 0.23491 0.88644 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00443 0.03300 0.00235 -0.00182 0.01078 -0.00972 -0.00914 -0.00331 0.03300 0.00234 -0.02863 -0.02565 -0.01128 -0.00150 -0.00108 -0.00067 0.00235 -0.02863 1.87586 -0.02326 -0.01499 0.05172 0.00575 0.01342 -0.00182 -0.02565 -0.02326 1.80453 0.06851 0.00569 0.03538 0.00044 0.01078 -0.01128 -0.01499 0.06851 1.81928 0.01351 0.00044 0.03156 -0.00972 -0.00150 0.05172 0.00569 0.01351 0.00190 0.00040 0.00069 -0.00914 -0.00108 0.00575 0.03538 0.00044 0.00040 0.00104 0.00010 -0.00331 -0.00067 0.01342 0.00044 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23147640638602E+00 0.00000000000000E+00 3.64379762417764E-01 8.49668581622878E+00 -3.20501722660258E+00 2.83747244450522E-01 1.18729132312072E+01 -2.94682485492201E+00 -1.15126538433859E-01 8.49668581622878E+00 3.20501722660258E+00 2.83747244450522E-01 1.18729132312072E+01 2.94682485492201E+00 -1.15126538433859E-01 1.35715372686251E+01 0.00000000000000E+00 -2.66543707939806E-01 1.69498379607563E+01 0.00000000000000E+00 -7.42920432634994E-01 7.36795085574781E+00 -2.13881352430352E+00 3.36076977298879E+00 6.35846328452255E+00 0.00000000000000E+00 2.57586506690346E+00 7.36795085574781E+00 2.13881352430352E+00 3.36076977298879E+00 Reduced coordinates (xred) 1.57763086330054E-01 1.57763086330054E-01 1.21600955663816E-02 6.85822876089443E-01 1.43806190857188E-01 9.46922404889184E-03 8.28820705129123E-01 3.30468238700118E-01 -3.84200730658960E-03 1.43806190857188E-01 6.85822876089443E-01 9.46922404889184E-03 3.30468238700118E-01 8.28820705129123E-01 -3.84200730658959E-03 6.62572563274932E-01 6.62572563274932E-01 -8.89510696109873E-03 8.27503720651885E-01 8.27503720651885E-01 -2.47927694971752E-02 5.40561641842163E-01 1.78856061244777E-01 1.12155739234759E-01 3.10424916022976E-01 3.10424916022976E-01 8.59618689353505E-02 1.78856061244777E-01 5.40561641842163E-01 1.12155739234759E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.17326E-03 4.56262E-04 (free atoms) -5.82785636224370E-05 -0.00000000000000E+00 2.09801731766249E-04 1.07517008380204E-05 -3.59079890970543E-04 1.69458368303697E-04 1.72337032722813E-04 -9.99139683476825E-05 -3.32459980466322E-04 1.07517008380204E-05 3.59079890970543E-04 1.69458368303697E-04 1.72337032722813E-04 9.99139683476825E-05 -3.32459980466322E-04 1.56690600430015E-04 -0.00000000000000E+00 4.54464895031534E-04 -2.47068797472718E-04 -0.00000000000000E+00 -7.44696750733345E-04 -5.71151042730444E-04 1.17325695543507E-03 3.99863325481533E-04 9.24781379004360E-04 -0.00000000000000E+00 -3.93293302702254E-04 -5.71151042730444E-04 -1.17325695543507E-03 3.99863325481533E-04 Reduced forces (fred) 5.96862700029772E-04 5.96862700029772E-04 -6.28675200441448E-03 -2.23340152898653E-03 2.01317341102302E-03 -5.07785482812426E-03 -2.35580264467575E-03 -1.17419330143079E-03 9.96223163168610E-03 2.01317341102302E-03 -2.23340152898653E-03 -5.07785482812426E-03 -1.17419330143079E-03 -2.35580264467575E-03 9.96223163168610E-03 -1.60475428749138E-03 -1.60475428749138E-03 -1.36181339673534E-02 2.53036692029763E-03 2.53036692029763E-03 2.23149911630375E-02 1.27870962105609E-02 -1.08815470275519E-03 -1.19819867157420E-02 -9.47119277657168E-03 -9.47119277657168E-03 1.17851146330907E-02 -1.08815470275519E-03 1.27870962105609E-02 -1.19819867157420E-02 Scale of Primitive Cell (acell) [bohr] 1.18262677660162E+01 1.18262677660162E+01 2.99652054894327E+01 Real space primitive translations (rprimd) [bohr] 1.02415478853700E+01 -5.91313388300810E+00 0.00000000000000E+00 1.02415478853700E+01 5.91313388300810E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99652054894327E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62936434259251E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18260075852633E+01 1.18260075852633E+01 2.99652054894327E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.79806152777185E-06 0.00000000000000E+00 2.86371566597125E-07 0.00000000000000E+00 -3.56854175969762E-05 0.00000000000000E+00 2.86371566597125E-07 0.00000000000000E+00 -4.93028669418704E-06 Total energy (etotal) [Ha]= -7.66759665969960E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.29823E-05 Relative =-4.30152E-07 --- Iteration: ( 37/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675977029411 -7.668E+01 9.126E-08 3.279E-03 2.853E-03 4.027E-03 ETOT 2 -76.675970015388 7.014E-06 8.288E-08 5.944E-04 2.660E-03 1.366E-03 ETOT 3 -76.675969144348 8.710E-07 4.346E-08 4.814E-05 6.523E-04 9.539E-04 ETOT 4 -76.675969071570 7.278E-08 1.336E-08 1.551E-05 1.836E-04 9.121E-04 ETOT 5 -76.675969065013 6.557E-09 3.903E-09 1.661E-06 7.338E-05 8.942E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.338E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.67421195E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.09595152E-05 sigma(3 1)= 1.69095230E-07 sigma(3 3)= 1.02379234E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87867522 2 1.90363 0.88626707 3 1.20000 2.59064944 4 1.90363 0.88626707 5 1.20000 2.59064944 6 1.90363 0.90114210 7 1.20000 2.58878496 8 1.41465 4.66508990 9 1.50737 2.63648674 10 1.41465 4.66508990 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633278993895166 Compensation charge over fine fft grid = 1.633275836307756 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04154 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00223 0.04154 38.78401 0.00000 -0.00015 0.00003 0.00000 0.02114 -0.04167 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01271 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61772 0.00000 0.00000 -0.00100 0.02114 0.00000 -0.01271 0.00018 0.00000 19.52912 0.03827 0.00223 -0.04167 0.00000 0.00018 -0.01254 0.00000 0.03827 19.57060 Atom # 10 0.64692 -1.86372 0.00203 0.00192 0.00083 -0.01439 -0.01367 -0.00591 -1.86372 5.43894 -0.00549 -0.00521 -0.00227 0.03926 0.03723 0.01620 0.00203 -0.00549 -0.36417 -0.00079 -0.00153 1.26491 0.00425 0.00825 0.00192 -0.00521 -0.00079 -0.36299 0.00032 0.00425 1.25867 -0.00183 0.00083 -0.00227 -0.00153 0.00032 -0.36230 0.00825 -0.00183 1.25496 -0.01439 0.03926 1.26491 0.00425 0.00825 -1.85206 -0.02195 -0.04249 -0.01367 0.03723 0.00425 1.25867 -0.00183 -0.02195 -1.82034 0.00989 -0.00591 0.01620 0.00825 -0.00183 1.25496 -0.04249 0.00989 -1.80133 Augmentation waves occupancies Rhoij: Atom # 1 1.18295 -0.00148 0.00000 0.03334 -0.04687 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17969 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03334 -0.00001 0.00000 0.63772 0.23514 0.00000 -0.00060 -0.00036 -0.04687 0.00025 0.00000 0.23514 0.88678 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00447 0.03300 0.00219 -0.00173 0.01074 -0.00973 -0.00915 -0.00331 0.03300 0.00234 -0.02861 -0.02569 -0.01129 -0.00150 -0.00108 -0.00067 0.00219 -0.02861 1.87616 -0.02320 -0.01495 0.05171 0.00578 0.01342 -0.00173 -0.02569 -0.02320 1.80456 0.06853 0.00572 0.03539 0.00046 0.01074 -0.01129 -0.01495 0.06853 1.81917 0.01352 0.00045 0.03156 -0.00973 -0.00150 0.05171 0.00572 0.01352 0.00190 0.00040 0.00069 -0.00915 -0.00108 0.00578 0.03539 0.00045 0.00040 0.00104 0.00010 -0.00331 -0.00067 0.01342 0.00046 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23135260713915E+00 -1.11022302462516E-16 3.64397870503125E-01 8.49675921465516E+00 -3.20554324021666E+00 2.84321729772524E-01 1.18730107701138E+01 -2.94672809697057E+00 -1.14934430094002E-01 8.49675921465516E+00 3.20554324021666E+00 2.84321729772524E-01 1.18730107701138E+01 2.94672809697057E+00 -1.14934430094002E-01 1.35716293740581E+01 0.00000000000000E+00 -2.67428168619166E-01 1.69498034160748E+01 0.00000000000000E+00 -7.43402144360045E-01 7.36726111444878E+00 -2.13796906707224E+00 3.36130839104381E+00 6.35832264138834E+00 0.00000000000000E+00 2.57448566798067E+00 7.36726111444878E+00 2.13796906707224E+00 3.36130839104381E+00 Reduced coordinates (xred) 1.57759096306807E-01 1.57759096306807E-01 1.21608581986864E-02 6.85879867696628E-01 1.43767167590728E-01 9.48851933134239E-03 8.28828076384300E-01 3.30485484999176E-01 -3.83564619790501E-03 1.43767167590728E-01 6.85879867696628E-01 9.48851933134238E-03 3.30485484999176E-01 8.28828076384300E-01 -3.83564619790500E-03 6.62585686480648E-01 6.62585686480648E-01 -8.92473941305371E-03 8.27512807977147E-01 8.27512807977147E-01 -2.48091682030957E-02 5.40463599518125E-01 1.78896121921070E-01 1.12175174484693E-01 3.10422091268029E-01 3.10422091268029E-01 8.59169541787839E-02 1.78896121921071E-01 5.40463599518125E-01 1.12175174484693E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.94229E-04 3.73877E-04 (free atoms) -7.36003141773754E-05 -0.00000000000000E+00 1.16895143852595E-04 4.35910703672135E-05 -3.01888078370169E-04 2.03964166418910E-04 1.29724797563698E-04 -8.24068707414535E-05 -2.22052397036022E-04 4.35910703672135E-05 3.01888078370169E-04 2.03964166418910E-04 1.29724797563698E-04 8.24068707414535E-05 -2.22052397036022E-04 9.44916002745043E-05 -0.00000000000000E+00 3.73124407129982E-04 -2.34125605410959E-04 -0.00000000000000E+00 -6.56321117066450E-04 -5.13813353547980E-04 8.89425686130379E-04 2.51022798949720E-04 8.94229290547969E-04 -0.00000000000000E+00 -2.99567570581341E-04 -5.13813353547980E-04 -8.89425686130379E-04 2.51022798949720E-04 Reduced forces (fred) 7.53771328154663E-04 7.53771328154663E-04 -3.50274140164246E-03 -2.23151560597932E-03 1.33864716177156E-03 -6.11174858613383E-03 -1.81584194403805E-03 -8.41288913271301E-04 6.65375907670572E-03 1.33864716177156E-03 -2.23151560597932E-03 -6.11174858613383E-03 -8.41288913271301E-04 -1.81584194403805E-03 6.65375907670572E-03 -9.67727649459778E-04 -9.67727649459778E-04 -1.11806039647426E-02 2.39777738068246E-03 2.39777738068246E-03 1.96665410876249E-02 1.05214002401795E-02 2.95086500957248E-06 -7.52185182086019E-03 -9.15817286304933E-03 -9.15817286304933E-03 8.97648693933680E-03 2.95086500957248E-06 1.05214002401795E-02 -7.52185182086019E-03 Scale of Primitive Cell (acell) [bohr] 1.18261137936465E+01 1.18261137936465E+01 2.99648153567391E+01 Real space primitive translations (rprimd) [bohr] 1.02414145452978E+01 -5.91305689682324E+00 0.00000000000000E+00 1.02414145452978E+01 5.91305689682324E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99648153567391E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62922258665633E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18258536162810E+01 1.18258536162810E+01 2.99648153567391E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.67421195370976E-06 0.00000000000000E+00 1.69095230053548E-07 0.00000000000000E+00 -3.09595151681707E-05 0.00000000000000E+00 1.69095230053548E-07 0.00000000000000E+00 1.02379234177857E-07 Total energy (etotal) [Ha]= -7.66759690650133E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.46802E-06 Relative =-3.21876E-08 --- Iteration: ( 38/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681403877040 -7.668E+01 7.543E-05 2.456E+00 7.574E-02 7.663E-02 ETOT 2 -76.676120785466 5.283E-03 2.972E-05 3.811E-01 7.210E-02 1.462E-02 ETOT 3 -76.675544240865 5.765E-04 2.971E-05 3.899E-02 1.684E-02 5.837E-03 ETOT 4 -76.675484132268 6.011E-05 6.521E-06 1.041E-02 5.534E-03 6.715E-03 ETOT 5 -76.675480056060 4.076E-06 1.212E-06 1.172E-03 2.041E-03 7.384E-03 ETOT 6 -76.675486527555 -6.471E-06 8.877E-07 6.204E-04 7.035E-04 8.027E-03 ETOT 7 -76.675499559184 -1.303E-05 3.901E-07 2.241E-04 3.385E-04 8.204E-03 ETOT 8 -76.675510005649 -1.045E-05 1.534E-07 1.355E-04 1.629E-04 8.286E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.629E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.09523013E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.17954371E-06 sigma(3 1)= -3.19037229E-06 sigma(3 3)= 3.84371074E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88546815 2 1.90363 0.88663629 3 1.20000 2.59248989 4 1.90363 0.88663629 5 1.20000 2.59248989 6 1.90363 0.90599259 7 1.20000 2.58446836 8 1.41465 4.66795847 9 1.50737 2.64999132 10 1.41465 4.66795847 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635219639253505 Compensation charge over fine fft grid = 1.635146953266122 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33795 0.04220 0.00000 -0.00003 0.00013 0.00000 -0.00109 0.00215 0.04220 38.77263 0.00000 -0.00017 0.00003 0.00000 0.02324 -0.04024 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01151 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07304 -0.00003 0.00000 -0.01181 0.00018 0.00013 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01164 0.00000 0.00000 -0.01151 0.00000 0.00000 19.58246 0.00000 0.00000 -0.00109 0.02324 0.00000 -0.01181 0.00018 0.00000 19.49330 0.03884 0.00215 -0.04024 0.00000 0.00018 -0.01164 0.00000 0.03884 19.53526 Atom # 10 0.64698 -1.86393 0.00200 0.00200 0.00083 -0.01422 -0.01419 -0.00592 -1.86393 5.43965 -0.00542 -0.00541 -0.00227 0.03873 0.03867 0.01621 0.00200 -0.00542 -0.36427 -0.00086 -0.00152 1.26541 0.00465 0.00819 0.00200 -0.00541 -0.00086 -0.36314 0.00028 0.00465 1.25947 -0.00162 0.00083 -0.00227 -0.00152 0.00028 -0.36245 0.00819 -0.00162 1.25575 -0.01422 0.03873 1.26541 0.00465 0.00819 -1.85460 -0.02398 -0.04217 -0.01419 0.03867 0.00465 1.25947 -0.00162 -0.02398 -1.82453 0.00881 -0.00592 0.01621 0.00819 -0.00162 1.25575 -0.04217 0.00881 -1.80551 Augmentation waves occupancies Rhoij: Atom # 1 1.18605 -0.00150 0.00000 0.03734 -0.04571 0.00000 -0.00007 0.00022 -0.00150 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19032 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03734 -0.00001 0.00000 0.64173 0.24100 0.00000 -0.00060 -0.00037 -0.04571 0.00024 0.00000 0.24100 0.89496 0.00000 -0.00037 -0.00119 0.00000 0.00000 -0.00170 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 0.00022 -0.00000 0.00000 -0.00037 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00524 0.03307 -0.00217 0.00061 0.00983 -0.00982 -0.00938 -0.00335 0.03307 0.00235 -0.02812 -0.02677 -0.01126 -0.00150 -0.00113 -0.00066 -0.00217 -0.02812 1.88318 -0.02134 -0.01368 0.05153 0.00648 0.01338 0.00061 -0.02677 -0.02134 1.80468 0.06896 0.00647 0.03577 0.00081 0.00983 -0.01126 -0.01368 0.06896 1.81480 0.01349 0.00080 0.03162 -0.00982 -0.00150 0.05153 0.00647 0.01349 0.00190 0.00044 0.00068 -0.00938 -0.00113 0.00648 0.03577 0.00080 0.00044 0.00107 0.00011 -0.00335 -0.00066 0.01338 0.00081 0.03162 0.00068 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22719468094295E+00 0.00000000000000E+00 3.62594425188692E-01 8.49992662199123E+00 -3.22080679600925E+00 3.01258843569669E-01 1.18756474790687E+01 -2.94400058861264E+00 -1.07898338003550E-01 8.49992662199123E+00 3.22080679600925E+00 3.01258843569669E-01 1.18756474790687E+01 2.94400058861264E+00 -1.07898338003550E-01 1.35739415662318E+01 0.00000000000000E+00 -2.92123275595258E-01 1.69483686154296E+01 0.00000000000000E+00 -7.57500657472245E-01 7.34649444660754E+00 -2.11549400876706E+00 3.37644278593858E+00 6.35598988563639E+00 0.00000000000000E+00 2.53352527256246E+00 7.34649444660754E+00 2.11549400876706E+00 3.37644278593858E+00 Reduced coordinates (xred) 1.57614701469531E-01 1.57614701469531E-01 1.21051734497165E-02 6.87580811591191E-01 1.42684189122441E-01 1.00574920664434E-02 8.29034403274481E-01 3.30967900412931E-01 -3.60217368424629E-03 1.42684189122441E-01 6.87580811591191E-01 1.00574920664434E-02 3.30967900412931E-01 8.29034403274481E-01 -3.60217368424629E-03 6.62945052667649E-01 6.62945052667649E-01 -9.75250217357788E-03 8.27750515173747E-01 8.27750515173747E-01 -2.52890728868873E-02 5.37749216128635E-01 1.79849592451009E-01 1.12722156568074E-01 3.10423617851038E-01 3.10423617851038E-01 8.45814517077835E-02 1.79849592451009E-01 5.37749216128635E-01 1.12722156568074E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.28588E-03 2.70736E-03 (free atoms) 6.25920565796852E-04 -0.00000000000000E+00 -7.85332038935241E-04 -3.60149955075062E-04 3.35833232097260E-03 2.08755451605983E-03 -1.16365758435844E-03 4.01230572964118E-05 -2.04137855482711E-04 -3.60149955075062E-04 -3.35833232097260E-03 2.08755451605983E-03 -1.16365758435844E-03 -4.01230572964118E-05 -2.04137855482711E-04 -1.43210534812641E-03 -0.00000000000000E+00 1.40326101548762E-03 4.90835933722339E-04 -0.00000000000000E+00 6.15583676740218E-05 1.59396758225606E-03 -8.28587901790484E-03 -3.76536743174322E-03 1.75028762962098E-04 -0.00000000000000E+00 3.08441419810579E-03 1.59396758225606E-03 8.28587901790484E-03 -3.76536743174322E-03 Reduced forces (fred) -6.40792864434316E-03 -6.40792864434316E-03 2.35235802628384E-02 2.35377005513077E-02 -1.61635532888788E-02 -6.25299284595133E-02 1.21502305169203E-02 1.16759070937673E-02 6.11467887473675E-03 -1.61635532888788E-02 2.35377005513077E-02 -6.25299284595133E-02 1.16759070937673E-02 1.21502305169203E-02 6.11467887473675E-03 1.46613314587185E-02 1.46613314587185E-02 -4.20328236860043E-02 -5.02498529564710E-03 -5.02498529564710E-03 -1.84389930760049E-03 -6.52950712359044E-02 3.26582444989856E-02 1.12786590395293E-01 -1.79187565492583E-03 -1.79187565492583E-03 -9.23895388902668E-02 3.26582444989856E-02 -6.52950712359044E-02 1.12786590395293E-01 Scale of Primitive Cell (acell) [bohr] 1.18217168659142E+01 1.18217168659142E+01 2.99536744925521E+01 Real space primitive translations (rprimd) [bohr] 1.02376068058817E+01 -5.91085843295708E+00 0.00000000000000E+00 1.02376068058817E+01 5.91085843295708E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99536744925521E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62517607632128E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18214567852822E+01 1.18214567852822E+01 2.99536744925521E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.09523013128554E-05 0.00000000000000E+00 -3.19037228690914E-06 0.00000000000000E+00 -7.17954371319961E-06 0.00000000000000E+00 -3.19037228690914E-06 0.00000000000000E+00 3.84371074496350E-05 Total energy (etotal) [Ha]= -7.66755100056488E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.59059E-04 Relative = 5.98702E-06 --- Iteration: ( 39/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.680294305526 -7.668E+01 5.519E-05 1.647E+00 7.282E-02 8.111E-02 ETOT 2 -76.676295849327 3.998E-03 6.154E-06 1.846E-01 7.513E-02 1.198E-02 ETOT 3 -76.676005471028 2.904E-04 1.832E-05 3.920E-02 1.688E-02 6.319E-03 ETOT 4 -76.675925589876 7.988E-05 6.018E-06 3.758E-03 5.732E-03 2.824E-03 ETOT 5 -76.675927069181 -1.479E-06 5.403E-07 1.251E-03 1.032E-03 2.184E-03 ETOT 6 -76.675927888257 -8.191E-07 6.705E-07 5.186E-04 5.632E-04 1.680E-03 ETOT 7 -76.675931651573 -3.763E-06 2.476E-07 1.929E-04 2.298E-04 1.567E-03 ETOT 8 -76.675935616591 -3.965E-06 1.449E-07 1.171E-04 1.843E-04 1.445E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.843E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.03937947E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.92830612E-05 sigma(3 1)= -6.26970926E-08 sigma(3 3)= -3.46885551E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87875327 2 1.90363 0.88586968 3 1.20000 2.58962740 4 1.90363 0.88586968 5 1.20000 2.58962740 6 1.90363 0.90142599 7 1.20000 2.58630208 8 1.41465 4.66409196 9 1.50737 2.63952195 10 1.41465 4.66409196 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633211574792614 Compensation charge over fine fft grid = 1.633268502669937 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04069 0.00000 -0.00003 0.00014 0.00000 -0.00100 0.00222 0.04069 38.79162 0.00000 -0.00015 0.00003 0.00000 0.02118 -0.04165 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01368 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01396 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01379 0.00000 0.00000 -0.01368 0.00000 0.00000 19.65967 0.00000 0.00000 -0.00100 0.02118 0.00000 -0.01396 0.00018 0.00000 19.57105 0.03831 0.00222 -0.04165 0.00000 0.00018 -0.01379 0.00000 0.03831 19.61254 Atom # 10 0.64665 -1.86285 0.00202 0.00193 0.00083 -0.01438 -0.01369 -0.00591 -1.86285 5.43608 -0.00549 -0.00522 -0.00227 0.03923 0.03730 0.01619 0.00202 -0.00549 -0.36368 -0.00079 -0.00153 1.26228 0.00428 0.00824 0.00193 -0.00522 -0.00079 -0.36251 0.00032 0.00428 1.25606 -0.00181 0.00083 -0.00227 -0.00153 0.00032 -0.36182 0.00824 -0.00181 1.25235 -0.01438 0.03923 1.26228 0.00428 0.00824 -1.83815 -0.02211 -0.04246 -0.01369 0.03730 0.00428 1.25606 -0.00181 -0.02211 -1.80655 0.00982 -0.00591 0.01619 0.00824 -0.00181 1.25235 -0.04246 0.00982 -1.78753 Augmentation waves occupancies Rhoij: Atom # 1 1.18275 -0.00148 0.00000 0.03348 -0.04701 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18006 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03348 -0.00001 0.00000 0.63780 0.23544 0.00000 -0.00060 -0.00036 -0.04701 0.00025 0.00000 0.23544 0.88687 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00444 0.03301 0.00187 -0.00167 0.01065 -0.00974 -0.00916 -0.00331 0.03301 0.00234 -0.02858 -0.02574 -0.01128 -0.00150 -0.00108 -0.00066 0.00187 -0.02858 1.87665 -0.02306 -0.01478 0.05170 0.00583 0.01342 -0.00167 -0.02574 -0.02306 1.80447 0.06860 0.00578 0.03542 0.00048 0.01065 -0.01128 -0.01478 0.06860 1.81875 0.01351 0.00047 0.03156 -0.00974 -0.00150 0.05170 0.00578 0.01351 0.00190 0.00041 0.00069 -0.00916 -0.00108 0.00583 0.03542 0.00047 0.00041 0.00105 0.00010 -0.00331 -0.00066 0.01342 0.00048 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23117603922957E+00 3.33066907387547E-16 3.64008811367358E-01 8.49697448970636E+00 -3.20641228967482E+00 2.85370890372375E-01 1.18732389150243E+01 -2.94653607661962E+00 -1.14475259507755E-01 8.49697448970636E+00 3.20641228967482E+00 2.85370890372375E-01 1.18732389150243E+01 2.94653607661963E+00 -1.14475259507755E-01 1.35719205366113E+01 0.00000000000000E+00 -2.68739090830360E-01 1.69497724867596E+01 0.00000000000000E+00 -7.44209700190754E-01 7.36561972663823E+00 -2.13652515613307E+00 3.36233337530323E+00 6.35815915454960E+00 0.00000000000000E+00 2.57169373812518E+00 7.36561972663823E+00 2.13652515613306E+00 3.36233337530323E+00 Reduced coordinates (xred) 1.57754562027988E-01 1.57754562027988E-01 1.21481889840406E-02 6.85981631006131E-01 1.43707914170257E-01 9.52377909140474E-03 8.28844445705277E-01 3.30521421181952E-01 -3.82042149274741E-03 1.43707914170257E-01 6.85981631006131E-01 9.52377909140474E-03 3.30521421181952E-01 8.28844445705277E-01 -3.82042149274741E-03 6.62617063922730E-01 6.62617063922730E-01 -8.96872042889018E-03 8.27532731940024E-01 8.27532731940024E-01 -2.48367616369305E-02 5.40275363269951E-01 1.78942717040879E-01 1.12212287161666E-01 3.10422149877471E-01 3.10422149877471E-01 8.58260035587149E-02 1.78942717040879E-01 5.40275363269951E-01 1.12212287161666E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44495E-03 4.92389E-04 (free atoms) 5.09721448936766E-05 -0.00000000000000E+00 3.89383587656109E-04 -2.17796570081778E-05 1.52530076150584E-04 4.90813299126744E-04 1.63760630093671E-05 -1.17992860816402E-04 -9.19008044138461E-04 -2.17796570081778E-05 -1.52530076150584E-04 4.90813299126744E-04 1.63760630093671E-05 1.17992860816402E-04 -9.19008044138461E-04 -4.77146701167307E-05 -0.00000000000000E+00 1.26764663589947E-03 -1.60594417035678E-04 -0.00000000000000E+00 -1.44494553763464E-03 -3.08305744526981E-04 1.38290647426788E-04 3.81579732495043E-04 7.84755619310316E-04 -0.00000000000000E+00 -1.18854660887587E-04 -3.08305744526981E-04 -1.38290647426788E-04 3.81579732495043E-04 Reduced forces (fred) -5.22013345070064E-04 -5.22013345070064E-04 -1.16675050984854E-02 1.12494437682408E-03 -6.78846939369449E-04 -1.47067489527146E-02 -8.65390134223002E-04 5.29970722368574E-04 2.75371930930083E-02 -6.78846939369449E-04 1.12494437682408E-03 -1.47067489527146E-02 5.29970722368574E-04 -8.65390134223002E-04 2.75371930930083E-02 4.88653059597639E-04 4.88653059597639E-04 -3.79838135358114E-02 1.64467139868723E-03 1.64467139868723E-03 4.32964047839509E-02 3.97510444084606E-03 2.33970586743319E-03 -1.14336700762451E-02 -8.03679944709425E-03 -8.03679944709425E-03 3.56136572224867E-03 2.33970586743319E-03 3.97510444084606E-03 -1.14336700762451E-02 Scale of Primitive Cell (acell) [bohr] 1.18258074847662E+01 1.18258074847662E+01 2.99640392362653E+01 Real space primitive translations (rprimd) [bohr] 1.02411492818075E+01 -5.91290374238309E+00 0.00000000000000E+00 1.02411492818075E+01 5.91290374238309E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99640392362653E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62894059182695E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18255473141396E+01 1.18255473141396E+01 2.99640392362653E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.03937946950429E-05 0.00000000000000E+00 -6.26970925802966E-08 0.00000000000000E+00 -6.92830612211841E-05 0.00000000000000E+00 -6.26970925802966E-08 0.00000000000000E+00 -3.46885551488890E-05 Total energy (etotal) [Ha]= -7.66759356165907E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.25611E-04 Relative =-5.55079E-06 --- Iteration: ( 40/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676486505582 -7.668E+01 8.067E-06 2.172E-01 2.377E-02 2.363E-02 ETOT 2 -76.675963685047 5.228E-04 1.007E-06 2.473E-02 2.499E-02 3.471E-03 ETOT 3 -76.675928902850 3.478E-05 2.606E-06 5.466E-03 6.382E-03 2.911E-03 ETOT 4 -76.675919897962 9.005E-06 8.058E-07 4.579E-04 2.059E-03 2.948E-03 ETOT 5 -76.675921233900 -1.336E-06 1.382E-07 1.443E-04 3.969E-04 3.101E-03 ETOT 6 -76.675922266107 -1.032E-06 1.648E-07 5.317E-05 1.973E-04 3.170E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.973E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.78891156E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.35307265E-05 sigma(3 1)= 1.05297496E-06 sigma(3 3)= -1.59730143E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87697581 2 1.90363 0.88672580 3 1.20000 2.59035666 4 1.90363 0.88672580 5 1.20000 2.59035666 6 1.90363 0.90027953 7 1.20000 2.58759913 8 1.41465 4.66160518 9 1.50737 2.63280217 10 1.41465 4.66160518 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632632753898697 Compensation charge over fine fft grid = 1.632573462520750 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04122 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00224 0.04122 38.78836 0.00000 -0.00014 0.00003 0.00000 0.02050 -0.04190 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01288 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01315 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01299 0.00000 0.00000 -0.01288 0.00000 0.00000 19.63406 0.00000 0.00000 -0.00097 0.02050 0.00000 -0.01315 0.00018 0.00000 19.54567 0.03817 0.00224 -0.04190 0.00000 0.00018 -0.01299 0.00000 0.03817 19.58703 Atom # 10 0.64685 -1.86350 0.00203 0.00191 0.00083 -0.01441 -0.01353 -0.00592 -1.86350 5.43821 -0.00550 -0.00515 -0.00227 0.03934 0.03685 0.01622 0.00203 -0.00550 -0.36405 -0.00077 -0.00154 1.26426 0.00414 0.00828 0.00191 -0.00515 -0.00077 -0.36286 0.00033 0.00414 1.25796 -0.00188 0.00083 -0.00227 -0.00154 0.00033 -0.36217 0.00828 -0.00188 1.25424 -0.01441 0.03934 1.26426 0.00414 0.00828 -1.84863 -0.02138 -0.04262 -0.01353 0.03685 0.00414 1.25796 -0.00188 -0.02138 -1.81660 0.01014 -0.00592 0.01622 0.00828 -0.00188 1.25424 -0.04262 0.01014 -1.79752 Augmentation waves occupancies Rhoij: Atom # 1 1.18201 -0.00147 0.00000 0.03214 -0.04705 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17654 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03214 -0.00001 0.00000 0.63674 0.23377 0.00000 -0.00060 -0.00036 -0.04705 0.00025 0.00000 0.23377 0.88463 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00423 0.03298 0.00336 -0.00236 0.01105 -0.00969 -0.00908 -0.00330 0.03298 0.00233 -0.02870 -0.02540 -0.01131 -0.00149 -0.00107 -0.00067 0.00336 -0.02870 1.87410 -0.02366 -0.01543 0.05173 0.00558 0.01344 -0.00236 -0.02540 -0.02366 1.80422 0.06830 0.00551 0.03531 0.00037 0.01105 -0.01131 -0.01543 0.06830 1.82034 0.01353 0.00036 0.03157 -0.00969 -0.00149 0.05173 0.00551 0.01353 0.00190 0.00039 0.00069 -0.00908 -0.00107 0.00558 0.03531 0.00036 0.00039 0.00104 0.00010 -0.00330 -0.00067 0.01344 0.00037 0.03157 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23211480513083E+00 9.99200722162641E-16 3.65955233246030E-01 8.49595021073602E+00 -3.20185370478434E+00 2.80044482422097E-01 1.18721859940265E+01 -2.94741972993116E+00 -1.17058498693641E-01 8.49595021073602E+00 3.20185370478434E+00 2.80044482422098E-01 1.18721859940265E+01 2.94741972993117E+00 -1.17058498693640E-01 1.35706661091683E+01 0.00000000000000E+00 -2.62107409168555E-01 1.69501499655926E+01 8.88178419700125E-16 -7.40127578412633E-01 7.37359632636436E+00 -2.14355539322485E+00 3.35738390817477E+00 6.35828432744763E+00 0.00000000000000E+00 2.58587896214175E+00 7.37359632636437E+00 2.14355539322484E+00 3.35738390817477E+00 Reduced coordinates (xred) 1.57780609836740E-01 1.57780609836741E-01 1.22116162778003E-02 6.85460190613721E-01 1.44025323492734E-01 9.34484726374911E-03 8.28763837211190E-01 3.30353866936628E-01 -3.90614298755251E-03 1.44025323492734E-01 6.85460190613721E-01 9.34484726374912E-03 3.30353866936628E-01 8.28763837211191E-01 -3.90614298755249E-03 6.62472747315882E-01 6.62472747315882E-01 -8.74630231666322E-03 8.27447401976537E-01 8.27447401976537E-01 -2.46974306229316E-02 5.41191420778521E-01 1.78715262744515E-01 1.12033058306692E-01 3.10389339236194E-01 3.10389339236194E-01 8.62885914935989E-02 1.78715262744516E-01 5.41191420778521E-01 1.12033058306692E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.16997E-03 1.05723E-03 (free atoms) -2.34651004268877E-04 -0.00000000000000E+00 3.62717144190313E-04 2.31121932809349E-05 -1.08055345997048E-03 -2.61632678359263E-04 4.58411185116301E-04 -1.82899989875337E-04 -3.83635426461794E-04 2.31121932809349E-05 1.08055345997048E-03 -2.61632678359263E-04 4.58411185116301E-04 1.82899989875337E-04 -3.83635426461794E-04 5.82611118027330E-04 -0.00000000000000E+00 2.99670199821467E-04 -4.47893007176690E-04 -0.00000000000000E+00 -8.58325399575299E-04 -1.12548187333222E-03 3.16997284815564E-03 1.25163777040650E-03 1.38784988328820E-03 -0.00000000000000E+00 -1.01680127560737E-03 -1.12548187333222E-03 -3.16997284815564E-03 1.25163777040650E-03 Reduced forces (fred) 2.40339730503327E-03 2.40339730503327E-03 -1.08698336145566E-02 -6.62673488786586E-03 6.15328468280169E-03 7.84055489917464E-03 -5.77685172328812E-03 -3.61364042771226E-03 1.14967084437045E-02 6.15328468280169E-03 -6.62673488786586E-03 7.84055489917464E-03 -3.61364042771226E-03 -5.77685172328812E-03 1.14967084437045E-02 -5.96735562804077E-03 -5.96735562804077E-03 -8.98045560700372E-03 4.58751433749768E-03 4.58751433749768E-03 2.57221210245195E-02 3.02737679616585E-02 -7.21842149375326E-03 -3.75088261691729E-02 -1.42149601263309E-02 -1.42149601263309E-02 3.04712938496282E-02 -7.21842149375326E-03 3.02737679616585E-02 -3.75088261691729E-02 Scale of Primitive Cell (acell) [bohr] 1.18272904063596E+01 1.18272904063596E+01 2.99677966389517E+01 Real space primitive translations (rprimd) [bohr] 1.02424334919075E+01 -5.91364520317982E+00 0.00000000000000E+00 1.02424334919075E+01 5.91364520317982E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99677966389517E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63030593856110E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18270302031084E+01 1.18270302031084E+01 2.99677966389517E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.78891155994919E-05 0.00000000000000E+00 1.05297495990599E-06 0.00000000000000E+00 -4.35307264847164E-05 0.00000000000000E+00 1.05297495990599E-06 0.00000000000000E+00 -1.59730143111724E-05 Total energy (etotal) [Ha]= -7.66759222661072E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.33505E-05 Relative = 1.74116E-07 --- Iteration: ( 41/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676145027540 -7.668E+01 7.850E-04 7.621E-02 1.280E-02 1.597E-02 ETOT 2 -76.675979360903 1.657E-04 9.252E-06 1.293E-02 1.227E-02 3.890E-03 ETOT 3 -76.675959990488 1.937E-05 2.140E-06 1.138E-03 3.036E-03 2.086E-03 ETOT 4 -76.675958185211 1.805E-06 4.875E-07 3.413E-04 9.024E-04 1.969E-03 ETOT 5 -76.675958014242 1.710E-07 1.498E-06 3.758E-05 3.492E-04 1.844E-03 ETOT 6 -76.675958217995 -2.038E-07 5.009E-08 1.932E-05 1.263E-04 1.731E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.263E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.13199776E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.23375819E-05 sigma(3 1)= 4.68522723E-07 sigma(3 3)= 6.66156836E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87860716 2 1.90363 0.88521264 3 1.20000 2.59142771 4 1.90363 0.88521264 5 1.20000 2.59142771 6 1.90363 0.90196714 7 1.20000 2.59045584 8 1.41465 4.66408586 9 1.50737 2.63584553 10 1.41465 4.66408586 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633156599124794 Compensation charge over fine fft grid = 1.633048674028682 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33785 0.04173 0.00000 -0.00003 0.00014 0.00000 -0.00099 0.00223 0.04173 38.78271 0.00000 -0.00014 0.00002 0.00000 0.02093 -0.04171 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01215 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01242 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01226 0.00000 0.00000 -0.01215 0.00000 0.00000 19.60853 0.00000 0.00000 -0.00099 0.02093 0.00000 -0.01242 0.00018 0.00000 19.52002 0.03824 0.00223 -0.04171 0.00000 0.00018 -0.01226 0.00000 0.03824 19.56145 Atom # 10 0.64698 -1.86392 0.00203 0.00192 0.00083 -0.01440 -0.01362 -0.00592 -1.86392 5.43960 -0.00550 -0.00519 -0.00227 0.03929 0.03710 0.01623 0.00203 -0.00550 -0.36429 -0.00078 -0.00153 1.26553 0.00421 0.00826 0.00192 -0.00519 -0.00078 -0.36311 0.00032 0.00421 1.25927 -0.00184 0.00083 -0.00227 -0.00153 0.00032 -0.36241 0.00826 -0.00184 1.25556 -0.01440 0.03929 1.26553 0.00421 0.00826 -1.85535 -0.02173 -0.04256 -0.01362 0.03710 0.00421 1.25927 -0.00184 -0.02173 -1.82353 0.00997 -0.00592 0.01623 0.00826 -0.00184 1.25556 -0.04256 0.00997 -1.80451 Augmentation waves occupancies Rhoij: Atom # 1 1.18278 -0.00147 0.00000 0.03298 -0.04675 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17865 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03298 -0.00001 0.00000 0.63757 0.23476 0.00000 -0.00060 -0.00036 -0.04675 0.00025 0.00000 0.23476 0.88626 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00442 0.03300 0.00259 -0.00192 0.01086 -0.00972 -0.00912 -0.00331 0.03300 0.00234 -0.02864 -0.02559 -0.01131 -0.00149 -0.00107 -0.00067 0.00259 -0.02864 1.87551 -0.02335 -0.01515 0.05172 0.00570 0.01344 -0.00192 -0.02559 -0.02335 1.80440 0.06846 0.00564 0.03536 0.00043 0.01086 -0.01131 -0.01515 0.06846 1.81964 0.01353 0.00042 0.03158 -0.00972 -0.00149 0.05172 0.00564 0.01353 0.00190 0.00040 0.00069 -0.00912 -0.00107 0.00570 0.03536 0.00042 0.00040 0.00104 0.00010 -0.00331 -0.00067 0.01344 0.00043 0.03158 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23159032636267E+00 3.33066907387547E-16 3.65182051378560E-01 8.49644878242524E+00 -3.20420720276461E+00 2.82730462019053E-01 1.18727313027443E+01 -2.94694725646784E+00 -1.15908820889913E-01 8.49644878242524E+00 3.20420720276460E+00 2.82730462019053E-01 1.18727313027443E+01 2.94694725646785E+00 -1.15908820889913E-01 1.35713668502183E+01 0.00000000000000E+00 -2.65631032628872E-01 1.69500242110930E+01 8.88178419700125E-16 -7.42206239046647E-01 7.36962236175211E+00 -2.13978437645915E+00 3.35995308887682E+00 6.35792242880805E+00 0.00000000000000E+00 2.57886433874363E+00 7.36962236175212E+00 2.13978437645915E+00 3.35995308887682E+00 Reduced coordinates (xred) 1.57765191872232E-01 1.57765191872232E-01 1.21866026163596E-02 6.85727788268578E-01 1.43859960807684E-01 9.43508525448917E-03 8.28804016850947E-01 3.30441767953216E-01 -3.86802893127926E-03 1.43859960807684E-01 6.85727788268578E-01 9.43508525448917E-03 3.30441767953216E-01 8.28804016850947E-01 -3.86802893127925E-03 6.62549729037920E-01 6.62549729037920E-01 -8.86445493419280E-03 8.27494685847741E-01 8.27494685847741E-01 -2.47683928070933E-02 5.40713493619349E-01 1.78851654501616E-01 1.12126028508738E-01 3.10391711383377E-01 3.10391711383377E-01 8.60600754586123E-02 1.78851654501617E-01 5.40713493619349E-01 1.12126028508738E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73061E-03 5.97856E-04 (free atoms) -1.98155103309129E-04 -0.00000000000000E+00 8.75594060646090E-05 9.00050760602708E-05 -6.55297289557882E-04 7.62567843976196E-05 2.52894028415052E-04 -8.72846749917522E-05 -3.68155548609911E-05 9.00050760602708E-05 6.55297289557882E-04 7.62567843976196E-05 2.52894028415052E-04 8.72846749917522E-05 -3.68155548609911E-05 2.41881195775493E-04 -0.00000000000000E+00 5.84137327281298E-05 -3.37981273106349E-04 -0.00000000000000E+00 -5.06906577359900E-04 -7.75883970531388E-04 1.73060962505054E-03 4.21573971590701E-04 1.16022491275211E-03 -0.00000000000000E+00 -5.61096963687498E-04 -7.75883970531388E-04 -1.73060962505054E-03 4.21573971590701E-04 Reduced forces (fred) 2.02945943707207E-03 2.02945943707207E-03 -2.62379307266801E-03 -4.79675698157790E-03 2.95313400195726E-03 -2.28510027236565E-03 -3.10622031666850E-03 -2.07394576510463E-03 1.10320983378325E-03 2.95313400195726E-03 -4.79675698157790E-03 -2.28510027236565E-03 -2.07394576510463E-03 -3.10622031666850E-03 1.10320983378325E-03 -2.47729211723126E-03 -2.47729211723126E-03 -1.75041784965575E-03 3.46152722188161E-03 3.46152722188161E-03 1.51898925077833E-02 1.81799775045671E-02 -2.28712367671081E-03 -1.26328274253097E-02 -1.18827593081849E-02 -1.18827593081849E-02 1.68137541423247E-02 -2.28712367671081E-03 1.81799775045671E-02 -1.26328274253097E-02 Scale of Primitive Cell (acell) [bohr] 1.18265268406098E+01 1.18265268406098E+01 2.99658619284368E+01 Real space primitive translations (rprimd) [bohr] 1.02417722439681E+01 -5.91326342030492E+00 0.00000000000000E+00 1.02417722439681E+01 5.91326342030492E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99658619284368E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62960287009146E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18262666541573E+01 1.18262666541573E+01 2.99658619284368E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.13199775650518E-06 0.00000000000000E+00 4.68522723210384E-07 0.00000000000000E+00 -2.23375819044402E-05 0.00000000000000E+00 4.68522723210384E-07 0.00000000000000E+00 6.66156836248225E-06 Total energy (etotal) [Ha]= -7.66759582179949E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.59519E-05 Relative =-4.68881E-07 --- Iteration: ( 42/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.682160837007 -7.668E+01 4.097E+02 2.754E+00 7.494E-02 7.667E-02 ETOT 2 -76.676211227340 5.950E-03 1.112E-01 4.149E-01 7.217E-02 1.442E-02 ETOT 3 -76.675587478076 6.237E-04 7.775E-03 4.356E-02 1.734E-02 5.512E-03 ETOT 4 -76.675519154870 6.832E-05 1.049E-04 1.132E-02 5.930E-03 6.034E-03 ETOT 5 -76.675514990362 4.165E-06 3.473E-04 1.300E-03 2.137E-03 6.793E-03 ETOT 6 -76.675521960347 -6.970E-06 1.161E-04 7.081E-04 7.413E-04 7.488E-03 ETOT 7 -76.675536069087 -1.411E-05 5.612E-05 2.568E-04 3.648E-04 7.643E-03 ETOT 8 -76.675547162042 -1.109E-05 3.000E-06 1.580E-04 1.715E-04 7.714E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.715E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.40815896E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.38148981E-06 sigma(3 1)= -3.04942058E-06 sigma(3 3)= 4.10635472E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88597562 2 1.90363 0.88557308 3 1.20000 2.59259026 4 1.90363 0.88557308 5 1.20000 2.59259026 6 1.90363 0.90652079 7 1.20000 2.58499112 8 1.41465 4.66699777 9 1.50737 2.65437875 10 1.41465 4.66699777 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635172037639248 Compensation charge over fine fft grid = 1.635080757326785 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33796 0.04227 0.00000 -0.00003 0.00013 0.00000 -0.00110 0.00216 0.04227 38.77211 0.00000 -0.00017 0.00003 0.00000 0.02339 -0.04058 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01140 0.00000 0.00000 -0.00003 -0.00017 0.00000 0.07304 -0.00003 0.00000 -0.01170 0.00018 0.00013 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01152 0.00000 0.00000 -0.01140 0.00000 0.00000 19.57899 0.00000 0.00000 -0.00110 0.02339 0.00000 -0.01170 0.00018 0.00000 19.48965 0.03874 0.00216 -0.04058 0.00000 0.00018 -0.01152 0.00000 0.03874 19.53165 Atom # 10 0.64702 -1.86405 0.00201 0.00199 0.00083 -0.01425 -0.01418 -0.00588 -1.86405 5.44004 -0.00543 -0.00540 -0.00225 0.03883 0.03864 0.01610 0.00201 -0.00543 -0.36434 -0.00086 -0.00152 1.26579 0.00465 0.00817 0.00199 -0.00540 -0.00086 -0.36321 0.00028 0.00465 1.25980 -0.00164 0.00083 -0.00225 -0.00152 0.00028 -0.36251 0.00817 -0.00164 1.25609 -0.01425 0.03883 1.26579 0.00465 0.00817 -1.85658 -0.02400 -0.04205 -0.01418 0.03864 0.00465 1.25980 -0.00164 -0.02400 -1.82628 0.00892 -0.00588 0.01610 0.00817 -0.00164 1.25609 -0.04205 0.00892 -1.80727 Augmentation waves occupancies Rhoij: Atom # 1 1.18614 -0.00150 0.00000 0.03737 -0.04619 0.00000 -0.00007 0.00022 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19071 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03737 -0.00001 0.00000 0.64097 0.24027 0.00000 -0.00060 -0.00036 -0.04619 0.00025 0.00000 0.24027 0.89435 0.00000 -0.00037 -0.00119 0.00000 0.00000 -0.00170 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 0.00022 -0.00000 0.00000 -0.00036 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00524 0.03306 -0.00191 0.00050 0.00978 -0.00983 -0.00937 -0.00333 0.03306 0.00235 -0.02819 -0.02674 -0.01118 -0.00150 -0.00112 -0.00065 -0.00191 -0.02819 1.88276 -0.02143 -0.01357 0.05157 0.00648 0.01335 0.00050 -0.02674 -0.02143 1.80512 0.06906 0.00647 0.03575 0.00078 0.00978 -0.01118 -0.01357 0.06906 1.81462 0.01345 0.00077 0.03158 -0.00983 -0.00150 0.05157 0.00647 0.01345 0.00190 0.00044 0.00068 -0.00937 -0.00112 0.00648 0.03575 0.00077 0.00044 0.00107 0.00011 -0.00333 -0.00065 0.01335 0.00078 0.03158 0.00068 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22797077935733E+00 -4.88498130835069E-15 3.59764550704382E-01 8.49994794439562E+00 -3.21895014365209E+00 3.00410930285999E-01 1.18759192021267E+01 -2.94407837502374E+00 -1.07509950105195E-01 8.49994794439563E+00 3.21895014365209E+00 3.00410930285997E-01 1.18759192021267E+01 2.94407837502374E+00 -1.07509950105196E-01 1.35747566622653E+01 0.00000000000000E+00 -2.88616200785707E-01 1.69485561069714E+01 8.88178419700125E-16 -7.55699787319203E-01 7.34492436080345E+00 -2.11743795210869E+00 3.37564291149009E+00 6.35742863880925E+00 2.22044604925031E-16 2.53362838825263E+00 7.34492436080344E+00 2.11743795210869E+00 3.37564291149009E+00 Reduced coordinates (xred) 1.57651511254415E-01 1.57651511254414E-01 1.20106150290961E-02 6.87420026141659E-01 1.42841293190740E-01 1.00291149506905E-02 8.29048498348381E-01 3.30972293489982E-01 -3.58918248054922E-03 1.42841293190741E-01 6.87420026141659E-01 1.00291149506905E-02 3.30972293489983E-01 8.29048498348381E-01 -3.58918248054924E-03 6.62980258806164E-01 6.62980258806164E-01 -9.63535198787783E-03 8.27753925447941E-01 8.27753925447942E-01 -2.52287758904819E-02 5.37833238251814E-01 1.79607224923982E-01 1.12694670462181E-01 3.10491730287570E-01 3.10491730287570E-01 8.45843069821973E-02 1.79607224923981E-01 5.37833238251814E-01 1.12694670462181E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.71417E-03 2.52141E-03 (free atoms) 6.63834860530866E-04 -0.00000000000000E+00 -6.38682057090442E-04 -3.47469310131391E-04 2.99543498290824E-03 1.92509305159970E-03 -1.13276194208420E-03 1.29544185656731E-04 -1.32814305674307E-04 -3.47469310131391E-04 -2.99543498290824E-03 1.92509305159970E-03 -1.13276194208420E-03 -1.29544185656731E-04 -1.32814305674307E-04 -1.47014863219137E-03 -0.00000000000000E+00 1.17981559068528E-03 6.32148613700021E-04 -0.00000000000000E+00 1.38732788212724E-04 1.68368644518844E-03 -7.71416655868609E-03 -3.53763543680958E-03 -2.32745227985213E-04 -0.00000000000000E+00 2.81084705996081E-03 1.68368644518844E-03 7.71416655868609E-03 -3.53763543680958E-03 Reduced forces (fred) -6.79612746830671E-03 -6.79612746830671E-03 1.91310072594496E-02 2.12629939217927E-02 -1.41484361804620E-02 -5.76640109682221E-02 1.23625745372001E-02 1.08311292206728E-02 3.97830409952180E-03 -1.41484361804620E-02 2.12629939217927E-02 -5.76640109682221E-02 1.08311292206728E-02 1.23625745372001E-02 3.97830409952180E-03 1.50509081335972E-02 1.50509081335972E-02 -3.53400575131796E-02 -6.47173387999404E-03 -6.47173387999404E-03 -4.15558562974547E-03 -6.28347024971641E-02 2.83606235402069E-02 1.05965916016499E-01 2.38277067245712E-03 2.38277067245712E-03 -8.41957824121214E-02 2.83606235402069E-02 -6.28347024971641E-02 1.05965916016499E-01 Scale of Primitive Cell (acell) [bohr] 1.18217989388220E+01 1.18217989388220E+01 2.99538824475549E+01 Real space primitive translations (rprimd) [bohr] 1.02376778810198E+01 -5.91089946941098E+00 0.00000000000000E+00 1.02376778810198E+01 5.91089946941098E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99538824475549E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62525158078754E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18215388563844E+01 1.18215388563844E+01 2.99538824475549E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.40815895863553E-05 0.00000000000000E+00 -3.04942058089159E-06 0.00000000000000E+00 -3.38148980981229E-06 0.00000000000000E+00 -3.04942058089159E-06 0.00000000000000E+00 4.10635472461172E-05 Total energy (etotal) [Ha]= -7.66755471620417E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.11056E-04 Relative = 5.36096E-06 --- Iteration: ( 43/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679450341805 -7.668E+01 4.567E-05 1.329E+00 6.042E-02 6.813E-02 ETOT 2 -76.676214596251 3.236E-03 5.217E-06 1.423E-01 6.307E-02 1.074E-02 ETOT 3 -76.675988682386 2.259E-04 1.443E-05 3.055E-02 1.490E-02 5.989E-03 ETOT 4 -76.675926576839 6.211E-05 3.897E-06 2.790E-03 4.953E-03 2.807E-03 ETOT 5 -76.675928034745 -1.458E-06 4.221E-07 1.014E-03 9.062E-04 2.194E-03 ETOT 6 -76.675929002816 -9.681E-07 3.946E-07 4.104E-04 4.807E-04 1.729E-03 ETOT 7 -76.675932503011 -3.500E-06 1.684E-07 1.579E-04 2.194E-04 1.545E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.194E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.14473735E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.09274291E-05 sigma(3 1)= -2.73075031E-07 sigma(3 3)= -3.52526151E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87872537 2 1.90363 0.88674412 3 1.20000 2.59132706 4 1.90363 0.88674412 5 1.20000 2.59132706 6 1.90363 0.90245590 7 1.20000 2.58763411 8 1.41465 4.66606194 9 1.50737 2.64288536 10 1.41465 4.66606194 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633298783859766 Compensation charge over fine fft grid = 1.633392349035973 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04065 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00222 0.04065 38.79166 0.00000 -0.00015 0.00003 0.00000 0.02130 -0.04154 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01374 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01402 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01385 0.00000 0.00000 -0.01374 0.00000 0.00000 19.66139 0.00000 0.00000 -0.00101 0.02130 0.00000 -0.01402 0.00018 0.00000 19.57274 0.03835 0.00222 -0.04154 0.00000 0.00018 -0.01385 0.00000 0.03835 19.61426 Atom # 10 0.64664 -1.86279 0.00202 0.00193 0.00083 -0.01437 -0.01373 -0.00590 -1.86279 5.43589 -0.00549 -0.00523 -0.00226 0.03921 0.03739 0.01619 0.00202 -0.00549 -0.36365 -0.00080 -0.00153 1.26209 0.00431 0.00824 0.00193 -0.00523 -0.00080 -0.36248 0.00032 0.00431 1.25589 -0.00180 0.00083 -0.00226 -0.00153 0.00032 -0.36179 0.00824 -0.00180 1.25218 -0.01437 0.03921 1.26209 0.00431 0.00824 -1.83716 -0.02225 -0.04244 -0.01373 0.03739 0.00431 1.25589 -0.00180 -0.02225 -1.80564 0.00976 -0.00590 0.01619 0.00824 -0.00180 1.25218 -0.04244 0.00976 -1.78663 Augmentation waves occupancies Rhoij: Atom # 1 1.18288 -0.00148 0.00000 0.03368 -0.04702 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18070 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03368 -0.00001 0.00000 0.63800 0.23576 0.00000 -0.00060 -0.00036 -0.04702 0.00025 0.00000 0.23576 0.88725 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00448 0.03301 0.00159 -0.00154 0.01059 -0.00975 -0.00917 -0.00331 0.03301 0.00234 -0.02856 -0.02580 -0.01127 -0.00150 -0.00109 -0.00066 0.00159 -0.02856 1.87712 -0.02294 -0.01466 0.05170 0.00587 0.01342 -0.00154 -0.02580 -0.02294 1.80448 0.06867 0.00583 0.03544 0.00050 0.01059 -0.01127 -0.01466 0.06867 1.81845 0.01351 0.00049 0.03157 -0.00975 -0.00150 0.05170 0.00583 0.01351 0.00190 0.00041 0.00069 -0.00917 -0.00109 0.00587 0.03544 0.00049 0.00041 0.00105 0.00010 -0.00331 -0.00066 0.01342 0.00050 0.03157 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23093499228440E+00 -6.66133814775094E-16 3.63697586543051E-01 8.49715720958378E+00 -3.20717650129801E+00 2.86422390565094E-01 1.18734516698767E+01 -2.94633157139504E+00 -1.14077820575836E-01 8.49715720958378E+00 3.20717650129801E+00 2.86422390565094E-01 1.18734516698767E+01 2.94633157139504E+00 -1.14077820575836E-01 1.35722193071996E+01 0.00000000000000E+00 -2.70160397431018E-01 1.69497534019765E+01 0.00000000000000E+00 -7.44877045348614E-01 7.36408650508697E+00 -2.13515283971936E+00 3.36325568084887E+00 6.35799253549466E+00 0.00000000000000E+00 2.56912508721869E+00 7.36408650508698E+00 2.13515283971936E+00 3.36325568084887E+00 Reduced coordinates (xred) 1.57746760098282E-01 1.57746760098282E-01 1.21381075915634E-02 6.86072425865240E-01 1.43655824971450E-01 9.55911153097622E-03 8.28858381881581E-01 3.30557413595190E-01 -3.80725336431854E-03 1.43655824971451E-01 6.86072425865240E-01 9.55911153097621E-03 3.30557413595190E-01 8.28858381881581E-01 -3.80725336431854E-03 6.62648313310793E-01 6.62648313310793E-01 -9.01638089536528E-03 8.27552609387587E-01 8.27552609387587E-01 -2.48596582805674E-02 5.40098044164842E-01 1.78988406063985E-01 1.12245890054176E-01 3.10421820803709E-01 3.10421820803709E-01 8.57424351402833E-02 1.78988406063986E-01 5.40098044164842E-01 1.12245890054176E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54459E-03 5.62349E-04 (free atoms) 1.20016291462759E-04 5.42101086242752E-21 4.28917832804764E-04 -4.95449197951467E-05 4.33003038933189E-04 6.93823320387913E-04 -7.76451263747318E-05 -1.23908718575041E-04 -1.06287914067202E-03 -4.95449197951467E-05 -4.33003038933189E-04 6.93823320387913E-04 -7.76451263747318E-05 1.23908718575041E-04 -1.06287914067202E-03 -1.84808568628532E-04 5.42101086242752E-21 1.50937819553098E-03 -9.99857915069820E-05 5.42101086242752E-21 -1.54458641190432E-03 -1.44504100449410E-04 -4.19711538986392E-04 1.04660809032451E-04 7.08166361911332E-04 5.42101086242752E-21 1.35080406071895E-04 -1.44504100449410E-04 4.19711538986392E-04 1.04660809032451E-04 Reduced forces (fred) -1.22907385067573E-03 -1.22907385067573E-03 -1.28517875986529E-02 3.06762507026856E-03 -2.05285674820394E-03 -2.07892264266763E-02 6.25134324616684E-05 1.52779723780609E-03 3.18473514370601E-02 -2.05285674820394E-03 3.06762507026856E-03 -2.07892264266763E-02 1.52779723780609E-03 6.25134324616684E-05 3.18473514370601E-02 1.89260454821355E-03 1.89260454821355E-03 -4.52259302164099E-02 1.02394366866835E-03 1.02394366866835E-03 4.62808840652595E-02 -1.00180067365445E-03 3.96150237770019E-03 -3.13598173056258E-03 -7.25225506258429E-03 -7.25225506258429E-03 -4.04745280983917E-03 3.96150237770019E-03 -1.00180067365445E-03 -3.13598173056258E-03 Scale of Primitive Cell (acell) [bohr] 1.18255101190238E+01 1.18255101190238E+01 2.99632857757695E+01 Real space primitive translations (rprimd) [bohr] 1.02408917630746E+01 -5.91275505951191E+00 0.00000000000000E+00 1.02408917630746E+01 5.91275505951191E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99632857757695E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62866684422546E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18252499549394E+01 1.18252499549394E+01 2.99632857757695E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.14473734601916E-05 0.00000000000000E+00 -2.73075030799447E-07 0.00000000000000E+00 -7.09274290576063E-05 0.00000000000000E+00 -2.73075030799447E-07 0.00000000000000E+00 -3.52526151178375E-05 Total energy (etotal) [Ha]= -7.66759325030111E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.85341E-04 Relative =-5.02559E-06 --- Iteration: ( 44/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677542537302 -7.668E+01 2.325E-05 6.536E-01 3.949E-02 3.991E-02 ETOT 2 -76.675979282818 1.563E-03 3.098E-06 7.225E-02 4.182E-02 6.025E-03 ETOT 3 -76.675874760865 1.045E-04 7.760E-06 1.607E-02 1.078E-02 4.757E-03 ETOT 4 -76.675846578845 2.818E-05 2.179E-06 1.336E-03 3.512E-03 4.227E-03 ETOT 5 -76.675849400055 -2.821E-06 3.357E-07 4.458E-04 6.779E-04 4.497E-03 ETOT 6 -76.675851455407 -2.055E-06 4.449E-07 1.661E-04 3.353E-04 4.611E-03 ETOT 7 -76.675854349008 -2.894E-06 1.751E-07 6.029E-05 1.277E-04 4.681E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.277E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.58399079E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.99116770E-05 sigma(3 1)= 1.63893706E-06 sigma(3 3)= -2.45824445E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87649584 2 1.90363 0.88803450 3 1.20000 2.59027398 4 1.90363 0.88803450 5 1.20000 2.59027398 6 1.90363 0.89905596 7 1.20000 2.58543804 8 1.41465 4.65826522 9 1.50737 2.62661652 10 1.41465 4.65826522 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632169654623023 Compensation charge over fine fft grid = 1.632228535818236 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04106 0.00000 -0.00003 0.00014 0.00000 -0.00095 0.00225 0.04106 38.79073 0.00000 -0.00014 0.00003 0.00000 0.01997 -0.04198 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01311 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01337 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01321 0.00000 0.00000 -0.01311 0.00000 0.00000 19.64226 0.00000 0.00000 -0.00095 0.01997 0.00000 -0.01337 0.00018 0.00000 19.55407 0.03812 0.00225 -0.04198 0.00000 0.00018 -0.01321 0.00000 0.03812 19.59531 Atom # 10 0.64682 -1.86339 0.00203 0.00189 0.00083 -0.01443 -0.01344 -0.00594 -1.86339 5.43787 -0.00551 -0.00512 -0.00228 0.03938 0.03658 0.01629 0.00203 -0.00551 -0.36399 -0.00075 -0.00154 1.26395 0.00405 0.00830 0.00189 -0.00512 -0.00075 -0.36280 0.00033 0.00405 1.25763 -0.00191 0.00083 -0.00228 -0.00154 0.00033 -0.36210 0.00830 -0.00191 1.25390 -0.01443 0.03938 1.26395 0.00405 0.00830 -1.84701 -0.02094 -0.04277 -0.01344 0.03658 0.00405 1.25763 -0.00191 -0.02094 -1.81486 0.01029 -0.00594 0.01629 0.00830 -0.00191 1.25390 -0.04277 0.01029 -1.79574 Augmentation waves occupancies Rhoij: Atom # 1 1.18142 -0.00147 0.00000 0.03130 -0.04695 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17433 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03130 -0.00001 0.00000 0.63639 0.23305 0.00000 -0.00060 -0.00036 -0.04695 0.00025 0.00000 0.23305 0.88336 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00408 0.03296 0.00407 -0.00278 0.01127 -0.00966 -0.00904 -0.00331 0.03296 0.00233 -0.02875 -0.02520 -0.01137 -0.00149 -0.00106 -0.00067 0.00407 -0.02875 1.87291 -0.02393 -0.01583 0.05172 0.00543 0.01347 -0.00278 -0.02520 -0.02393 1.80383 0.06811 0.00536 0.03524 0.00031 0.01127 -0.01137 -0.01583 0.06811 1.82131 0.01356 0.00031 0.03158 -0.00966 -0.00149 0.05172 0.00536 0.01356 0.00190 0.00038 0.00069 -0.00904 -0.00106 0.00543 0.03524 0.00031 0.00038 0.00103 0.00009 -0.00331 -0.00067 0.01347 0.00031 0.03158 0.00069 0.00009 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23240328208840E+00 0.00000000000000E+00 3.67873797001622E-01 8.49537631281844E+00 -3.19952420943099E+00 2.77089054675196E-01 1.18715950890262E+01 -2.94786010569667E+00 -1.18972677088518E-01 8.49537631281844E+00 3.19952420943099E+00 2.77089054675196E-01 1.18715950890262E+01 2.94786010569667E+00 -1.18972677088518E-01 1.35699867599628E+01 0.00000000000000E+00 -2.59071569394091E-01 1.69504982295641E+01 0.00000000000000E+00 -7.38049707554451E-01 7.37850031574822E+00 -2.14671901579494E+00 3.35478306527512E+00 6.35735664105026E+00 0.00000000000000E+00 2.59439964740257E+00 7.37850031574822E+00 2.14671901579494E+00 3.35478306527512E+00 Reduced coordinates (xred) 1.57783950360214E-01 1.57783950360214E-01 1.22748014583588E-02 6.85188567985399E-01 1.44184451068743E-01 9.24559770264738E-03 8.28715806244299E-01 3.30265302705246E-01 -3.96974723977027E-03 1.44184451068743E-01 6.85188567985399E-01 9.24559770264738E-03 3.30265302705246E-01 8.28715806244299E-01 -3.96974723977027E-03 6.62394488084852E-01 6.62394488084852E-01 -8.64441040307060E-03 8.27408073136989E-01 8.27408073136989E-01 -2.46264172671987E-02 5.41661425209615E-01 1.78675009296582E-01 1.11938649606878E-01 3.10322926050730E-01 3.10322926050730E-01 8.65670260699822E-02 1.78675009296582E-01 5.41661425209615E-01 1.11938649606878E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.68124E-03 1.55828E-03 (free atoms) -4.60602258337825E-04 -0.00000000000000E+00 4.70699979051204E-04 1.48966552045842E-04 -1.63799648329588E-03 -4.99408950046025E-04 6.97952156807388E-04 -2.33015682440507E-04 -4.48548851277441E-04 1.48966552045842E-04 1.63799648329588E-03 -4.99408950046025E-04 6.97952156807388E-04 2.33015682440507E-04 -4.48548851277441E-04 8.06637751834324E-04 -0.00000000000000E+00 2.39718427952012E-04 -6.58645136893561E-04 -0.00000000000000E+00 -1.13380167801781E-03 -1.64389714547975E-03 4.68123950019682E-03 1.92274579296932E-03 1.90656651665010E-03 -0.00000000000000E+00 -1.52619271227711E-03 -1.64389714547975E-03 -4.68123950019682E-03 1.92274579296932E-03 Reduced forces (fred) 4.71800917707259E-03 4.71800917707259E-03 -1.41068015747199E-02 -1.12130733812960E-02 8.16130562763617E-03 1.49672047513987E-02 -8.52728111646554E-03 -5.77114934654654E-03 1.34429358894258E-02 8.16130562763617E-03 -1.12130733812960E-02 1.49672047513987E-02 -5.77114934654654E-03 -8.52728111646554E-03 1.34429358894258E-02 -8.26249599700455E-03 -8.26249599700455E-03 -7.18432217426326E-03 6.74658828532900E-03 6.74658828532900E-03 3.39798513038424E-02 4.45237276608910E-02 -1.08464207083560E-02 -5.76243777081091E-02 -1.95292102012601E-02 -1.95292102012601E-02 4.57397465797098E-02 -1.08464207083560E-02 4.45237276608910E-02 -5.76243777081091E-02 Scale of Primitive Cell (acell) [bohr] 1.18280956073534E+01 1.18280956073534E+01 2.99698368441723E+01 Real space primitive translations (rprimd) [bohr] 1.02431307959680E+01 -5.91404780367668E+00 0.00000000000000E+00 1.02431307959680E+01 5.91404780367668E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99698368441723E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63104744186222E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18278353863875E+01 1.18278353863875E+01 2.99698368441723E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.58399079309608E-05 0.00000000000000E+00 1.63893706020404E-06 0.00000000000000E+00 -4.99116770045574E-05 0.00000000000000E+00 1.63893706020404E-06 0.00000000000000E+00 -2.45824445215409E-05 Total energy (etotal) [Ha]= -7.66758543490083E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.81540E-05 Relative = 1.01928E-06 --- Iteration: ( 45/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676582446332 -7.668E+01 2.016E-05 2.568E-01 2.238E-02 2.706E-02 ETOT 2 -76.676014366975 5.681E-04 3.126E-06 4.072E-02 2.230E-02 5.588E-03 ETOT 3 -76.675953113874 6.125E-05 3.058E-06 3.886E-03 5.346E-03 2.579E-03 ETOT 4 -76.675946568489 6.545E-06 4.436E-07 1.084E-03 1.710E-03 2.462E-03 ETOT 5 -76.675946070668 4.978E-07 1.648E-07 1.248E-04 6.784E-04 2.208E-03 ETOT 6 -76.675946760876 -6.902E-07 1.206E-07 7.067E-05 2.426E-04 1.991E-03 ETOT 7 -76.675948142708 -1.382E-06 6.839E-08 2.795E-05 1.386E-04 1.950E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.386E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.06368550E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.65948974E-05 sigma(3 1)= 5.51570426E-07 sigma(3 3)= 1.16378518E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87843715 2 1.90363 0.88535645 3 1.20000 2.59208289 4 1.90363 0.88535645 5 1.20000 2.59208289 6 1.90363 0.90201127 7 1.20000 2.58920032 8 1.41465 4.66317265 9 1.50737 2.63495917 10 1.41465 4.66317265 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633097608433895 Compensation charge over fine fft grid = 1.632996413444891 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04185 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00223 0.04185 38.78174 0.00000 -0.00014 0.00002 0.00000 0.02084 -0.04168 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01197 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01224 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01208 0.00000 0.00000 -0.01197 0.00000 0.00000 19.60251 0.00000 0.00000 -0.00098 0.02084 0.00000 -0.01224 0.00018 0.00000 19.51406 0.03825 0.00223 -0.04168 0.00000 0.00018 -0.01208 0.00000 0.03825 19.55546 Atom # 10 0.64702 -1.86405 0.00203 0.00191 0.00083 -0.01440 -0.01360 -0.00593 -1.86405 5.44005 -0.00550 -0.00518 -0.00228 0.03930 0.03705 0.01626 0.00203 -0.00550 -0.36436 -0.00078 -0.00154 1.26594 0.00419 0.00827 0.00191 -0.00518 -0.00078 -0.36318 0.00032 0.00419 1.25968 -0.00185 0.00083 -0.00228 -0.00154 0.00032 -0.36249 0.00827 -0.00185 1.25597 -0.01440 0.03930 1.26594 0.00419 0.00827 -1.85752 -0.02164 -0.04262 -0.01360 0.03705 0.00419 1.25968 -0.00185 -0.02164 -1.82568 0.01000 -0.00593 0.01626 0.00827 -0.00185 1.25597 -0.04262 0.01000 -1.80667 Augmentation waves occupancies Rhoij: Atom # 1 1.18269 -0.00147 0.00000 0.03282 -0.04668 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17824 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03282 -0.00001 0.00000 0.63761 0.23469 0.00000 -0.00060 -0.00036 -0.04668 0.00025 0.00000 0.23469 0.88608 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00442 0.03300 0.00270 -0.00199 0.01090 -0.00971 -0.00911 -0.00332 0.03300 0.00234 -0.02865 -0.02556 -0.01133 -0.00149 -0.00107 -0.00067 0.00270 -0.02865 1.87539 -0.02339 -0.01523 0.05172 0.00567 0.01345 -0.00199 -0.02556 -0.02339 1.80429 0.06843 0.00561 0.03535 0.00042 0.01090 -0.01133 -0.01523 0.06843 1.81991 0.01354 0.00041 0.03159 -0.00971 -0.00149 0.05172 0.00561 0.01354 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00567 0.03535 0.00041 0.00040 0.00104 0.00010 -0.00332 -0.00067 0.01345 0.00042 0.03159 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23150580734991E+00 3.33066907387547E-16 3.65782893737634E-01 8.49637540696829E+00 -3.20370596087955E+00 2.82165633298003E-01 1.18726346621152E+01 -2.94699563283604E+00 -1.16482262662717E-01 8.49637540696829E+00 3.20370596087955E+00 2.82165633298003E-01 1.18726346621152E+01 2.94699563283604E+00 -1.16482262662716E-01 1.35712459466351E+01 0.00000000000000E+00 -2.65260496115225E-01 1.69501692949677E+01 0.00000000000000E+00 -7.41784352868303E-01 7.37068300733591E+00 -2.14018040656783E+00 3.35948082664666E+00 6.35736295765644E+00 0.00000000000000E+00 2.58080136929130E+00 7.37068300733592E+00 2.14018040656783E+00 3.35948082664666E+00 Reduced coordinates (xred) 1.57759148827334E-01 1.57759148827334E-01 1.22065051963630E-02 6.85673491972373E-01 1.43897013067213E-01 9.41612177073976E-03 8.28793319121963E-01 3.30428944612243E-01 -3.88711820268012E-03 1.43897013067213E-01 6.85673491972373E-01 9.41612177073975E-03 3.30428944612243E-01 8.28793319121963E-01 -3.88711820268012E-03 6.62535776416673E-01 6.62535776416673E-01 -8.85198209007219E-03 8.27491714349182E-01 8.27491714349182E-01 -2.47540131397241E-02 5.40792189686471E-01 1.78867774945923E-01 1.12108906320146E-01 3.10360627143290E-01 3.10360627143290E-01 8.61236702546041E-02 1.78867774945924E-01 5.40792189686471E-01 1.12108906320146E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.94958E-03 6.71350E-04 (free atoms) -2.34509795575149E-04 -0.00000000000000E+00 2.72942532839209E-05 8.18832499981350E-05 -7.56594624054058E-04 -1.66736552384866E-05 2.87137154925167E-04 -1.11792171735077E-04 6.46646261851472E-05 8.18832499981350E-05 7.56594624054058E-04 -1.66736552384866E-05 2.87137154925167E-04 1.11792171735077E-04 6.46646261851472E-05 3.29182669089176E-04 -0.00000000000000E+00 -8.19782725514813E-05 -3.83513323405961E-04 -0.00000000000000E+00 -3.64350787926494E-04 -8.78882706562039E-04 1.94958082312392E-03 4.77330563094077E-04 1.30856505316941E-03 -0.00000000000000E+00 -6.31608260887421E-04 -8.78882706562039E-04 -1.94958082312392E-03 4.77330563094077E-04 Reduced forces (fred) 2.40182509830527E-03 2.40182509830527E-03 -8.17905763197090E-04 -5.31263746196483E-03 3.63535788825677E-03 4.99646521605097E-04 -3.60189366763497E-03 -2.27976448369146E-03 -1.93775480434098E-03 3.63535788825677E-03 -5.31263746196483E-03 4.99646521605097E-04 -2.27976448369146E-03 -3.60189366763497E-03 -1.93775480434098E-03 -3.37145488787115E-03 -3.37145488787115E-03 2.45657944473967E-03 3.92790383630575E-03 3.92790383630575E-03 1.09182180648274E-02 2.05299509224186E-02 -2.52709916170632E-03 -1.43037955441980E-02 -1.34021880824176E-02 -1.34021880824176E-02 1.89269159074977E-02 -2.52709916170632E-03 2.05299509224186E-02 -1.43037955441980E-02 Scale of Primitive Cell (acell) [bohr] 1.18266705389414E+01 1.18266705389414E+01 2.99662260289392E+01 Real space primitive translations (rprimd) [bohr] 1.02418966867233E+01 -5.91333526947072E+00 0.00000000000000E+00 1.02418966867233E+01 5.91333526947072E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99662260289392E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62973517627598E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18264103493275E+01 1.18264103493275E+01 2.99662260289392E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.06368549635998E-05 0.00000000000000E+00 5.51570425792461E-07 0.00000000000000E+00 -1.65948973774130E-05 0.00000000000000E+00 5.51570425792461E-07 0.00000000000000E+00 1.16378518477643E-05 Total energy (etotal) [Ha]= -7.66759481427079E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.37937E-05 Relative =-1.22325E-06 --- Iteration: ( 46/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679006957888 -7.668E+01 1.119E+00 1.337E+00 4.821E-02 5.016E-02 ETOT 2 -76.676115708147 2.891E-03 2.891E-02 1.997E-01 5.137E-02 9.636E-03 ETOT 3 -76.675821326942 2.944E-04 2.543E-03 2.109E-02 1.193E-02 3.095E-03 ETOT 4 -76.675791188642 3.014E-05 2.247E-06 5.495E-03 4.146E-03 3.178E-03 ETOT 5 -76.675790388828 7.998E-07 1.522E-04 6.075E-04 1.473E-03 3.736E-03 ETOT 6 -76.675795357229 -4.968E-06 7.980E-05 3.371E-04 5.286E-04 4.225E-03 ETOT 7 -76.675803280711 -7.923E-06 2.337E-05 1.265E-04 2.404E-04 4.314E-03 ETOT 8 -76.675808977437 -5.697E-06 3.440E-06 7.749E-05 1.137E-04 4.355E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.137E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.24858870E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.14704000E-05 sigma(3 1)= -1.89817463E-06 sigma(3 3)= 2.76565953E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88219225 2 1.90363 0.88639366 3 1.20000 2.59346257 4 1.90363 0.88639366 5 1.20000 2.59346257 6 1.90363 0.90497493 7 1.20000 2.58434579 8 1.41465 4.66235950 9 1.50737 2.64165559 10 1.41465 4.66235950 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634508037146594 Compensation charge over fine fft grid = 1.634428218195143 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33792 0.04204 0.00000 -0.00003 0.00014 0.00000 -0.00107 0.00220 0.04204 38.77620 0.00000 -0.00016 0.00003 0.00000 0.02269 -0.04115 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01172 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01201 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01184 0.00000 0.00000 -0.01172 0.00000 0.00000 19.59136 0.00000 0.00000 -0.00107 0.02269 0.00000 -0.01201 0.00018 0.00000 19.50223 0.03852 0.00220 -0.04115 0.00000 0.00018 -0.01184 0.00000 0.03852 19.54405 Atom # 10 0.64701 -1.86400 0.00202 0.00197 0.00083 -0.01433 -0.01399 -0.00587 -1.86400 5.43988 -0.00547 -0.00533 -0.00225 0.03906 0.03811 0.01609 0.00202 -0.00547 -0.36432 -0.00084 -0.00152 1.26571 0.00451 0.00818 0.00197 -0.00533 -0.00084 -0.36317 0.00030 0.00451 1.25960 -0.00172 0.00083 -0.00225 -0.00152 0.00030 -0.36247 0.00818 -0.00172 1.25589 -0.01433 0.03906 1.26571 0.00451 0.00818 -1.85620 -0.02329 -0.04215 -0.01399 0.03811 0.00451 1.25960 -0.00172 -0.02329 -1.82521 0.00934 -0.00587 0.01609 0.00818 -0.00172 1.25589 -0.04215 0.00934 -1.80626 Augmentation waves occupancies Rhoij: Atom # 1 1.18503 -0.00149 0.00000 0.03600 -0.04665 0.00000 -0.00006 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18677 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03600 -0.00001 0.00000 0.63954 0.23808 0.00000 -0.00060 -0.00036 -0.04665 0.00025 0.00000 0.23808 0.89136 0.00000 -0.00036 -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 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00498 0.03304 -0.00035 -0.00035 0.01007 -0.00981 -0.00929 -0.00331 0.03304 0.00235 -0.02840 -0.02635 -0.01119 -0.00150 -0.00111 -0.00066 -0.00035 -0.02840 1.88036 -0.02208 -0.01391 0.05167 0.00623 0.01336 -0.00035 -0.02635 -0.02208 1.80517 0.06901 0.00620 0.03561 0.00065 0.01007 -0.01119 -0.01391 0.06901 1.81616 0.01346 0.00064 0.03156 -0.00981 -0.00150 0.05167 0.00620 0.01346 0.00190 0.00043 0.00068 -0.00929 -0.00111 0.00623 0.03561 0.00064 0.00043 0.00106 0.00011 -0.00331 -0.00066 0.01336 0.00065 0.03156 0.00068 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22994395461733E+00 9.99200722162641E-16 3.59738880402279E-01 8.49856667683353E+00 -3.21293452968762E+00 2.93849165568702E-01 1.18750700123184E+01 -2.94508599340333E+00 -1.10260873295237E-01 8.49856667683354E+00 3.21293452968762E+00 2.93849165568701E-01 1.18750700123184E+01 2.94508599340334E+00 -1.10260873295237E-01 1.35744603854730E+01 0.00000000000000E+00 -2.78469286121718E-01 1.69493306705517E+01 0.00000000000000E+00 -7.49975824277820E-01 7.35177663476392E+00 -2.12579054247706E+00 3.37019325563227E+00 6.35837685254174E+00 0.00000000000000E+00 2.54849692652828E+00 7.35177663476393E+00 2.12579054247704E+00 3.37019325563227E+00 Reduced coordinates (xred) 1.57727008963214E-01 1.57727008963214E-01 1.20081691022073E-02 6.86752836582152E-01 1.43263734135840E-01 9.80875480222108E-03 8.28982566739096E-01 3.30801813788116E-01 -3.68053408740713E-03 1.43263734135841E-01 6.86752836582152E-01 9.80875480222106E-03 3.30801813788116E-01 8.28982566739096E-01 -3.68053408740712E-03 6.62878076206111E-01 6.62878076206111E-01 -9.29537078055397E-03 8.27682234787045E-01 8.27682234787045E-01 -2.50343707925720E-02 5.38803144269938E-01 1.79211629645442E-01 1.12497849761180E-01 3.10496955025698E-01 3.10496955025698E-01 8.50694315165088E-02 1.79211629645444E-01 5.38803144269937E-01 1.12497849761180E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.35531E-03 1.44357E-03 (free atoms) 3.54989642065444E-04 -0.00000000000000E+00 -3.15688172772825E-04 -1.05338565265382E-04 1.66385045879367E-03 1.26497037344110E-03 -6.71978537440861E-04 1.05251071343916E-04 -9.58620400235187E-05 -1.05338565265382E-04 -1.66385045879367E-03 1.26497037344110E-03 -6.71978537440861E-04 -1.05251071343916E-04 -9.58620400235187E-05 -9.99821365817486E-04 -0.00000000000000E+00 7.49751330101734E-04 3.36696175518660E-04 -0.00000000000000E+00 -1.43204746993587E-04 9.88717764740701E-04 -4.35531457476879E-03 -2.07931311019728E-03 -1.14665775835535E-04 -0.00000000000000E+00 1.52955114322407E-03 9.88717764740701E-04 4.35531457476879E-03 -2.07931311019728E-03 Reduced forces (fred) -3.63475049669036E-03 -3.63475049669036E-03 9.45733765596804E-03 1.09147191489836E-02 -8.75758915391514E-03 -3.78957876101283E-02 7.50262093387016E-03 6.25819928903732E-03 2.87182022984670E-03 -8.75758915391514E-03 1.09147191489836E-02 -3.78957876101283E-02 6.25819928903732E-03 7.50262093387016E-03 2.87182022984670E-03 1.02372034994102E-02 1.02372034994102E-02 -2.24609348665267E-02 -3.44744309743713E-03 -3.44744309743713E-03 4.29010575328217E-03 -3.58707464242216E-02 1.56237196908877E-02 6.22917418884992E-02 1.17406661007523E-03 1.17406661007523E-03 -4.58220575591587E-02 1.56237196908877E-02 -3.58707464242216E-02 6.22917418884992E-02 Scale of Primitive Cell (acell) [bohr] 1.18233632108751E+01 1.18233632108751E+01 2.99578459747167E+01 Real space primitive translations (rprimd) [bohr] 1.02390325406178E+01 -5.91168160543754E+00 0.00000000000000E+00 1.02390325406178E+01 5.91168160543754E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99578459747167E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62669086177318E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18231030940231E+01 1.18231030940231E+01 2.99578459747167E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.24858869643503E-05 0.00000000000000E+00 -1.89817463062942E-06 0.00000000000000E+00 -1.14704000473965E-05 0.00000000000000E+00 -1.89817463062942E-06 0.00000000000000E+00 2.76565953451353E-05 Total energy (etotal) [Ha]= -7.66758089774365E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.39165E-04 Relative = 1.81498E-06 --- Iteration: ( 47/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676993482531 -7.668E+01 1.467E-05 3.922E-01 3.019E-02 3.455E-02 ETOT 2 -76.676029942070 9.635E-04 1.698E-06 4.103E-02 3.188E-02 5.896E-03 ETOT 3 -76.675965537149 6.440E-05 4.224E-06 8.831E-03 8.006E-03 3.516E-03 ETOT 4 -76.675948269488 1.727E-05 9.273E-07 8.217E-04 2.622E-03 1.883E-03 ETOT 5 -76.675949256060 -9.866E-07 1.335E-07 3.000E-04 4.778E-04 1.537E-03 ETOT 6 -76.675950171015 -9.150E-07 1.024E-07 1.231E-04 2.623E-04 1.274E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.623E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.83643628E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.80646063E-05 sigma(3 1)= -4.07168170E-07 sigma(3 3)= -2.28543044E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87929722 2 1.90363 0.88669478 3 1.20000 2.59152640 4 1.90363 0.88669478 5 1.20000 2.59152640 6 1.90363 0.90265131 7 1.20000 2.58724185 8 1.41465 4.66588071 9 1.50737 2.64472967 10 1.41465 4.66588071 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633452784635831 Compensation charge over fine fft grid = 1.633422213021918 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04094 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00221 0.04094 38.78885 0.00000 -0.00015 0.00003 0.00000 0.02141 -0.04150 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01332 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01360 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01343 0.00000 0.00000 -0.01332 0.00000 0.00000 19.64702 0.00000 0.00000 -0.00101 0.02141 0.00000 -0.01360 0.00018 0.00000 19.55833 0.03836 0.00221 -0.04150 0.00000 0.00018 -0.01343 0.00000 0.03836 19.59988 Atom # 10 0.64672 -1.86308 0.00202 0.00193 0.00083 -0.01437 -0.01374 -0.00590 -1.86308 5.43685 -0.00549 -0.00524 -0.00226 0.03921 0.03744 0.01618 0.00202 -0.00549 -0.36381 -0.00080 -0.00153 1.26298 0.00432 0.00824 0.00193 -0.00524 -0.00080 -0.36264 0.00031 0.00432 1.25677 -0.00180 0.00083 -0.00226 -0.00153 0.00031 -0.36195 0.00824 -0.00180 1.25306 -0.01437 0.03921 1.26298 0.00432 0.00824 -1.84183 -0.02231 -0.04241 -0.01374 0.03744 0.00432 1.25677 -0.00180 -0.02231 -1.81031 0.00975 -0.00590 0.01618 0.00824 -0.00180 1.25306 -0.04241 0.00975 -1.79131 Augmentation waves occupancies Rhoij: Atom # 1 1.18306 -0.00148 0.00000 0.03383 -0.04698 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18104 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03383 -0.00001 0.00000 0.63806 0.23586 0.00000 -0.00060 -0.00036 -0.04698 0.00025 0.00000 0.23586 0.88749 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00453 0.03302 0.00149 -0.00147 0.01056 -0.00975 -0.00918 -0.00331 0.03302 0.00234 -0.02856 -0.02584 -0.01126 -0.00150 -0.00109 -0.00066 0.00149 -0.02856 1.87732 -0.02289 -0.01460 0.05171 0.00589 0.01341 -0.00147 -0.02584 -0.02289 1.80456 0.06872 0.00584 0.03546 0.00051 0.01056 -0.01126 -0.01460 0.06872 1.81833 0.01351 0.00050 0.03157 -0.00975 -0.00150 0.05171 0.00584 0.01351 0.00190 0.00041 0.00069 -0.00918 -0.00109 0.00589 0.03546 0.00050 0.00041 0.00105 0.00010 -0.00331 -0.00066 0.01341 0.00051 0.03157 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23097854839724E+00 1.11022302462516E-16 3.63195127888627E-01 8.49718878509542E+00 -3.20716542401329E+00 2.86669372390102E-01 1.18735908831851E+01 -2.94626300348619E+00 -1.14005506692096E-01 8.49718878509542E+00 3.20716542401328E+00 2.86669372390101E-01 1.18735908831851E+01 2.94626300348619E+00 -1.14005506692096E-01 1.35725343130874E+01 0.00000000000000E+00 -2.70158727433009E-01 1.69498421602919E+01 0.00000000000000E+00 -7.44833196700562E-01 7.36316573575653E+00 -2.13473261746218E+00 3.36361319947338E+00 6.35798276915425E+00 0.00000000000000E+00 2.56812848296421E+00 7.36316573575654E+00 2.13473261746217E+00 3.36361319947338E+00 Reduced coordinates (xred) 1.57750640127770E-01 1.57750640127770E-01 1.21214731817922E-02 6.86080656793152E-01 1.43659900166132E-01 9.56746069163505E-03 8.28868593662840E-01 3.30573683270169E-01 -3.80488224051461E-03 1.43659900166133E-01 6.86080656793152E-01 9.56746069163504E-03 3.30573683270169E-01 8.28868593662840E-01 -3.80488224051461E-03 6.62671058929736E-01 6.62671058929736E-01 -9.01642538115353E-03 8.27566141588005E-01 8.27566141588005E-01 -2.48584711782889E-02 5.40023555950156E-01 1.78980975205678E-01 1.12259069741269E-01 3.10424794449023E-01 3.10424794449023E-01 8.57101269904509E-02 1.78980975205679E-01 5.40023555950155E-01 1.12259069741269E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27446E-03 4.94310E-04 (free atoms) 1.57273618179627E-04 -0.00000000000000E+00 3.40231831095535E-04 -1.36534481167557E-04 3.87712206405655E-04 6.68357380537246E-04 -1.18241743145690E-04 -1.04270179473097E-04 -8.79453665548987E-04 -1.36534481167557E-04 -3.87712206405655E-04 6.68357380537246E-04 -1.18241743145690E-04 1.04270179473097E-04 -8.79453665548987E-04 -1.08996122394442E-04 -0.00000000000000E+00 1.27445851316296E-03 -6.91759346855088E-05 -0.00000000000000E+00 -1.22139293484808E-03 -4.18011807347228E-05 -6.27070520734911E-04 -9.19241133922985E-05 6.14053248996265E-04 -0.00000000000000E+00 2.12743387397674E-04 -4.18011807347228E-05 6.27070520734911E-04 -9.19241133922985E-05 Reduced forces (fred) -1.61060419835894E-03 -1.61060419835894E-03 -1.01943502702412E-02 3.69064113045203E-03 -8.94202527023074E-04 -2.00259605956281E-02 5.94370255498009E-04 1.82740461222608E-03 2.63510286036009E-02 -8.94202527023074E-04 3.69064113045203E-03 -2.00259605956281E-02 1.82740461222608E-03 5.94370255498009E-04 2.63510286036009E-02 1.11620508490389E-03 1.11620508490389E-03 -3.81865401783228E-02 7.08415385361285E-04 7.08415385361285E-04 3.65965387640142E-02 -3.27959657245020E-03 4.13574979085980E-03 2.75431786374900E-03 -6.28838296146889E-03 -6.28838296146889E-03 -6.37442005889370E-03 4.13574979085980E-03 -3.27959657245020E-03 2.75431786374900E-03 Scale of Primitive Cell (acell) [bohr] 1.18253786745060E+01 1.18253786745060E+01 2.99629527237818E+01 Real space primitive translations (rprimd) [bohr] 1.02407779321222E+01 -5.91268933725301E+00 0.00000000000000E+00 1.02407779321222E+01 5.91268933725301E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99629527237818E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62854584401730E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18251185133134E+01 1.18251185133134E+01 2.99629527237818E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.83643628428297E-05 0.00000000000000E+00 -4.07168170196415E-07 0.00000000000000E+00 -5.80646063116249E-05 0.00000000000000E+00 -4.07168170196415E-07 0.00000000000000E+00 -2.28543044204864E-05 Total energy (etotal) [Ha]= -7.66759501710145E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.41194E-04 Relative =-1.84143E-06 --- Iteration: ( 48/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678891122460 -7.668E+01 4.439E-05 1.215E+00 5.087E-02 5.149E-02 ETOT 2 -76.675997608875 2.894E-03 6.056E-06 1.294E-01 5.443E-02 7.876E-03 ETOT 3 -76.675804001985 1.936E-04 1.390E-05 2.876E-02 1.414E-02 6.268E-03 ETOT 4 -76.675750381910 5.362E-05 3.595E-06 2.458E-03 4.677E-03 5.527E-03 ETOT 5 -76.675753523921 -3.142E-06 5.014E-07 8.447E-04 8.838E-04 5.882E-03 ETOT 6 -76.675755629174 -2.105E-06 7.178E-07 3.276E-04 4.416E-04 6.039E-03 ETOT 7 -76.675759420056 -3.791E-06 2.540E-07 1.216E-04 1.886E-04 6.128E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.886E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.46304972E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.71802563E-05 sigma(3 1)= 2.17404972E-06 sigma(3 3)= -3.39814368E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87533213 2 1.90363 0.88769027 3 1.20000 2.59280010 4 1.90363 0.88769027 5 1.20000 2.59280010 6 1.90363 0.89868681 7 1.20000 2.58371018 8 1.41465 4.65934273 9 1.50737 2.62293362 10 1.41465 4.65934273 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631699740766494 Compensation charge over fine fft grid = 1.631786342738251 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04088 0.00000 -0.00003 0.00014 0.00000 -0.00092 0.00225 0.04088 38.79334 0.00000 -0.00013 0.00002 0.00000 0.01938 -0.04199 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01336 0.00000 0.00000 -0.00003 -0.00013 0.00000 0.07302 -0.00003 0.00000 -0.01362 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01347 0.00000 0.00000 -0.01336 0.00000 0.00000 19.65166 0.00000 0.00000 -0.00092 0.01938 0.00000 -0.01362 0.00018 0.00000 19.56373 0.03808 0.00225 -0.04199 0.00000 0.00018 -0.01347 0.00000 0.03808 19.60483 Atom # 10 0.64678 -1.86326 0.00203 0.00188 0.00084 -0.01443 -0.01334 -0.00597 -1.86326 5.43744 -0.00551 -0.00508 -0.00229 0.03941 0.03630 0.01637 0.00203 -0.00551 -0.36391 -0.00073 -0.00155 1.26355 0.00397 0.00834 0.00188 -0.00508 -0.00073 -0.36272 0.00034 0.00397 1.25721 -0.00193 0.00084 -0.00229 -0.00155 0.00034 -0.36203 0.00834 -0.00193 1.25347 -0.01443 0.03941 1.26355 0.00397 0.00834 -1.84492 -0.02049 -0.04294 -0.01334 0.03630 0.00397 1.25721 -0.00193 -0.02049 -1.81270 0.01043 -0.00597 0.01637 0.00834 -0.00193 1.25347 -0.04294 0.01043 -1.79351 Augmentation waves occupancies Rhoij: Atom # 1 1.18076 -0.00146 0.00000 0.03038 -0.04680 0.00000 -0.00006 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17187 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03038 -0.00001 0.00000 0.63612 0.23240 0.00000 -0.00060 -0.00036 -0.04680 0.00025 0.00000 0.23240 0.88206 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 -0.00060 -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 2.00393 0.03295 0.00477 -0.00319 0.01150 -0.00963 -0.00899 -0.00331 0.03295 0.00232 -0.02878 -0.02499 -0.01143 -0.00149 -0.00105 -0.00068 0.00477 -0.02878 1.87171 -0.02416 -0.01626 0.05170 0.00529 0.01350 -0.00319 -0.02499 -0.02416 1.80329 0.06792 0.00520 0.03518 0.00026 0.01150 -0.01143 -0.01626 0.06792 1.82228 0.01359 0.00026 0.03159 -0.00963 -0.00149 0.05170 0.00520 0.01359 0.00190 0.00038 0.00070 -0.00899 -0.00105 0.00529 0.03518 0.00026 0.00038 0.00103 0.00009 -0.00331 -0.00068 0.01350 0.00026 0.03159 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23267530693743E+00 -4.44089209850063E-16 3.70295882953411E-01 8.49454384675410E+00 -3.19740137227550E+00 2.73990835024133E-01 1.18709625499068E+01 -2.94831494092791E+00 -1.21227201673696E-01 8.49454384675410E+00 3.19740137227550E+00 2.73990835024133E-01 1.18709625499068E+01 2.94831494092791E+00 -1.21227201673696E-01 1.35695279256848E+01 0.00000000000000E+00 -2.56273476125455E-01 1.69508192707246E+01 0.00000000000000E+00 -7.35996705938700E-01 7.38369169408940E+00 -2.14972557518323E+00 3.35232922085308E+00 6.35621891289541E+00 0.00000000000000E+00 2.60334617285090E+00 7.38369169408941E+00 2.14972557518324E+00 3.35232922085308E+00 Reduced coordinates (xred) 1.57786584491150E-01 1.57786584491149E-01 1.23547854607189E-02 6.84922253713105E-01 1.44313554481586E-01 9.14160308218243E-03 8.28667481932036E-01 3.30173699149435E-01 -4.04470083959927E-03 1.44313554481586E-01 6.84922253713105E-01 9.14160308218244E-03 3.30173699149436E-01 8.28667481932036E-01 -4.04470083959926E-03 6.62327410351490E-01 6.62327410351490E-01 -8.55046994190049E-03 8.27367929997355E-01 8.27367929997355E-01 -2.45562584416108E-02 5.42132448734555E-01 1.78662176599950E-01 1.11849227128862E-01 3.10246460692016E-01 3.10246460692016E-01 8.68596841774853E-02 1.78662176599950E-01 5.42132448734556E-01 1.11849227128862E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.12806E-03 2.03386E-03 (free atoms) -6.84953725140810E-04 -0.00000000000000E+00 5.77276176757017E-04 2.81174278085018E-04 -2.08735691180199E-03 -6.66414553689940E-04 9.06864680300219E-04 -2.99725096029624E-04 -5.63505550489416E-04 2.81174278085018E-04 2.08735691180199E-03 -6.66414553689940E-04 9.06864680300219E-04 2.99725096029624E-04 -5.63505550489416E-04 9.85738764665679E-04 -0.00000000000000E+00 2.48620823762749E-04 -8.66424067421637E-04 -0.00000000000000E+00 -1.41830704549577E-03 -2.16162843050554E-03 6.12806400185142E-03 2.51230550031151E-03 2.51281797213737E-03 -0.00000000000000E+00 -1.97236074728830E-03 -2.16162843050554E-03 -6.12806400185142E-03 2.51230550031151E-03 Reduced forces (fred) 7.01654389946474E-03 7.01654389946474E-03 -1.73020399471811E-02 -1.52258605328850E-02 9.46526213573559E-03 1.99736827771076E-02 -1.10624683034852E-02 -7.51705205430967E-03 1.68893086837532E-02 9.46526213573559E-03 -1.52258605328850E-02 1.99736827771076E-02 -7.51705205430967E-03 -1.10624683034852E-02 1.68893086837532E-02 -1.00977322435308E-02 -1.00977322435308E-02 -7.45162817667213E-03 8.87549374721183E-03 8.87549374721183E-03 4.25092982294766E-02 5.83874447443869E-02 -1.41007718779676E-02 -7.52984652339267E-02 -2.57408595146209E-02 -2.57408595146209E-02 5.91153174405083E-02 -1.41007718779676E-02 5.83874447443869E-02 -7.52984652339267E-02 Scale of Primitive Cell (acell) [bohr] 1.18288935299067E+01 1.18288935299067E+01 2.99718586073988E+01 Real space primitive translations (rprimd) [bohr] 1.02438217968992E+01 -5.91444676495336E+00 0.00000000000000E+00 1.02438217968992E+01 5.91444676495336E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99718586073988E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63178234210265E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18286332913864E+01 1.18286332913864E+01 2.99718586073988E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.46304971710400E-05 0.00000000000000E+00 2.17404972225728E-06 0.00000000000000E+00 -5.71802563147772E-05 0.00000000000000E+00 2.17404972225728E-06 0.00000000000000E+00 -3.39814368043969E-05 Total energy (etotal) [Ha]= -7.66757594200558E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.90751E-04 Relative = 2.48776E-06 --- Iteration: ( 49/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677573070714 -7.668E+01 4.699E-03 6.620E-01 3.406E-02 4.019E-02 ETOT 2 -76.676099921596 1.473E-03 9.718E-06 9.972E-02 3.558E-02 7.191E-03 ETOT 3 -76.675949551956 1.504E-04 7.530E-06 1.011E-02 8.256E-03 3.358E-03 ETOT 4 -76.675931707392 1.784E-05 1.054E-06 2.613E-03 2.799E-03 2.656E-03 ETOT 5 -76.675930618662 1.089E-06 5.802E-07 3.278E-04 1.075E-03 2.225E-03 ETOT 6 -76.675932209778 -1.591E-06 2.798E-07 1.872E-04 3.668E-04 1.876E-03 ETOT 7 -76.675935687913 -3.478E-06 1.761E-07 7.145E-05 2.308E-04 1.824E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.308E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.99859386E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.46107701E-06 sigma(3 1)= 4.76360848E-07 sigma(3 3)= 2.04052544E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87855148 2 1.90363 0.88618312 3 1.20000 2.59209032 4 1.90363 0.88618312 5 1.20000 2.59209032 6 1.90363 0.90193726 7 1.20000 2.58930229 8 1.41465 4.66357688 9 1.50737 2.63545692 10 1.41465 4.66357688 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633185635627592 Compensation charge over fine fft grid = 1.633030716882888 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04206 0.00000 -0.00003 0.00014 0.00000 -0.00099 0.00223 0.04206 38.77976 0.00000 -0.00014 0.00002 0.00000 0.02089 -0.04165 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01167 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01194 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01178 0.00000 0.00000 -0.01167 0.00000 0.00000 19.59234 0.00000 0.00000 -0.00099 0.02089 0.00000 -0.01194 0.00018 0.00000 19.50389 0.03826 0.00223 -0.04165 0.00000 0.00018 -0.01178 0.00000 0.03826 19.54529 Atom # 10 0.64708 -1.86425 0.00203 0.00192 0.00083 -0.01440 -0.01361 -0.00594 -1.86425 5.44070 -0.00550 -0.00518 -0.00228 0.03930 0.03707 0.01628 0.00203 -0.00550 -0.36447 -0.00078 -0.00154 1.26654 0.00420 0.00828 0.00192 -0.00518 -0.00078 -0.36329 0.00032 0.00420 1.26028 -0.00185 0.00083 -0.00228 -0.00154 0.00032 -0.36260 0.00828 -0.00185 1.25657 -0.01440 0.03930 1.26654 0.00420 0.00828 -1.86066 -0.02166 -0.04263 -0.01361 0.03707 0.00420 1.26028 -0.00185 -0.02166 -1.82884 0.00999 -0.00594 0.01628 0.00828 -0.00185 1.25657 -0.04263 0.00999 -1.80984 Augmentation waves occupancies Rhoij: Atom # 1 1.18282 -0.00147 0.00000 0.03290 -0.04660 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17839 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03290 -0.00001 0.00000 0.63778 0.23481 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23481 0.88627 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00446 0.03301 0.00262 -0.00194 0.01089 -0.00972 -0.00912 -0.00332 0.03301 0.00234 -0.02865 -0.02557 -0.01134 -0.00150 -0.00107 -0.00067 0.00262 -0.02865 1.87556 -0.02333 -0.01521 0.05172 0.00568 0.01345 -0.00194 -0.02557 -0.02333 1.80427 0.06846 0.00562 0.03536 0.00042 0.01089 -0.01134 -0.01521 0.06846 1.81990 0.01354 0.00042 0.03160 -0.00972 -0.00150 0.05172 0.00562 0.01354 0.00190 0.00040 0.00069 -0.00912 -0.00107 0.00568 0.03536 0.00042 0.00040 0.00104 0.00010 -0.00332 -0.00067 0.01345 0.00042 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23149932193645E+00 -2.22044604925031E-16 3.65858115602984E-01 8.49623443547306E+00 -3.20376373910705E+00 2.82201530994500E-01 1.18726781814162E+01 -2.94696408234905E+00 -1.16712664773859E-01 8.49623443547306E+00 3.20376373910705E+00 2.82201530994499E-01 1.18726781814162E+01 2.94696408234905E+00 -1.16712664773859E-01 1.35715494081506E+01 0.00000000000000E+00 -2.65414966306375E-01 1.69502300846796E+01 0.00000000000000E+00 -7.41719849080707E-01 7.37040638875253E+00 -2.13980288391296E+00 3.35973846840574E+00 6.35714016421261E+00 0.00000000000000E+00 2.58063217276401E+00 7.37040638875255E+00 2.13980288391295E+00 3.35973846840574E+00 Reduced coordinates (xred) 1.57759844181179E-01 1.57759844181179E-01 1.22090937342923E-02 6.85675893625513E-01 1.43886168522030E-01 9.41738011795668E-03 8.28798092359425E-01 3.30435856537772E-01 -3.89483191278826E-03 1.43886168522031E-01 6.85675893625513E-01 9.41738011795668E-03 3.30435856537772E-01 8.28798092359425E-01 -3.89483191278825E-03 6.62554841151566E-01 6.62554841151566E-01 -8.85719371504938E-03 8.27499990125873E-01 8.27499990125873E-01 -2.47520193643550E-02 5.40750232819352E-01 1.78887339466934E-01 1.12118223251295E-01 3.10351741353024E-01 3.10351741353024E-01 8.61185764297671E-02 1.78887339466935E-01 5.40750232819353E-01 1.12118223251295E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82380E-03 6.39106E-04 (free atoms) -2.76369212682280E-04 -0.00000000000000E+00 -9.66488942625923E-05 1.52932511889306E-04 -7.27821907898850E-04 -1.11431891471730E-05 2.59655730903774E-04 -8.80850104331001E-05 2.61755814753591E-04 1.52932511889306E-04 7.27821907898850E-04 -1.11431891471730E-05 2.59655730903774E-04 8.80850104331001E-05 2.61755814753591E-04 2.38749334898774E-04 -0.00000000000000E+00 -2.97291235921901E-04 -3.86514239523739E-04 -0.00000000000000E+00 -1.57156157310268E-04 -8.63356794702090E-04 1.82379665246098E-03 3.20262459752453E-04 1.32567122112526E-03 -0.00000000000000E+00 -5.90653883222982E-04 -8.63356794702090E-04 -1.82379665246098E-03 3.20262459752453E-04 Reduced forces (fred) 2.83052676687876E-03 2.83052676687876E-03 2.89618403294810E-03 -5.87013628988453E-03 2.73751841087111E-03 3.33917182709603E-04 -3.18022296895912E-03 -2.13847725356915E-03 -7.84378359426395E-03 2.73751841087111E-03 -5.87013628988453E-03 3.33917182709603E-04 -2.13847725356915E-03 -3.18022296895912E-03 -7.84378359426395E-03 -2.44523033679001E-03 -2.44523033679001E-03 8.90863922636380E-03 3.95861351607737E-03 3.95861351607737E-03 4.70934672304518E-03 1.96270062643218E-02 -1.94229751508560E-03 -9.59699569627400E-03 -1.35773005938606E-02 -1.35773005938606E-02 1.76995542332996E-02 -1.94229751508560E-03 1.96270062643218E-02 -9.59699569627400E-03 Scale of Primitive Cell (acell) [bohr] 1.18265946756193E+01 1.18265946756193E+01 2.99660338076839E+01 Real space primitive translations (rprimd) [bohr] 1.02418309890863E+01 -5.91329733780966E+00 0.00000000000000E+00 1.02418309890863E+01 5.91329733780966E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99660338076839E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62966532686191E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18263344876743E+01 1.18263344876743E+01 2.99660338076839E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.99859386282674E-05 0.00000000000000E+00 4.76360847641105E-07 0.00000000000000E+00 -7.46107701391646E-06 0.00000000000000E+00 4.76360847641105E-07 0.00000000000000E+00 2.04052544239666E-05 Total energy (etotal) [Ha]= -7.66759356879131E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.76268E-04 Relative =-2.29887E-06 --- Iteration: ( 50/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679762590052 -7.668E+01 4.346E-01 1.678E+00 5.367E-02 5.454E-02 ETOT 2 -76.676132820825 3.630E-03 1.122E-02 2.399E-01 5.686E-02 1.026E-02 ETOT 3 -76.675778853223 3.540E-04 1.238E-03 2.683E-02 1.299E-02 3.806E-03 ETOT 4 -76.675739067064 3.979E-05 2.047E-06 6.589E-03 4.686E-03 3.714E-03 ETOT 5 -76.675738360950 7.061E-07 9.569E-05 7.709E-04 1.612E-03 4.351E-03 ETOT 6 -76.675744259876 -5.899E-06 5.937E-05 4.265E-04 5.657E-04 4.899E-03 ETOT 7 -76.675753917131 -9.657E-06 1.818E-05 1.552E-04 2.750E-04 4.984E-03 ETOT 8 -76.675761047921 -7.131E-06 4.277E-06 9.502E-05 1.317E-04 5.027E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.317E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53702199E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.24392343E-06 sigma(3 1)= -2.15431000E-06 sigma(3 3)= 3.09365601E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88374402 2 1.90363 0.88663058 3 1.20000 2.59460468 4 1.90363 0.88663058 5 1.20000 2.59460468 6 1.90363 0.90583136 7 1.20000 2.58660486 8 1.41465 4.66725123 9 1.50737 2.64615470 10 1.41465 4.66725123 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634670127158430 Compensation charge over fine fft grid = 1.634586801684644 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04210 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00220 0.04210 38.77518 0.00000 -0.00016 0.00003 0.00000 0.02303 -0.04123 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01164 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01193 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01175 0.00000 0.00000 -0.01164 0.00000 0.00000 19.58824 0.00000 0.00000 -0.00109 0.02303 0.00000 -0.01193 0.00018 0.00000 19.49891 0.03852 0.00220 -0.04123 0.00000 0.00018 -0.01175 0.00000 0.03852 19.54084 Atom # 10 0.64702 -1.86404 0.00202 0.00198 0.00082 -0.01433 -0.01404 -0.00584 -1.86404 5.44000 -0.00546 -0.00535 -0.00224 0.03905 0.03827 0.01601 0.00202 -0.00546 -0.36434 -0.00085 -0.00152 1.26580 0.00456 0.00816 0.00198 -0.00535 -0.00085 -0.36319 0.00030 0.00456 1.25970 -0.00171 0.00082 -0.00224 -0.00152 0.00030 -0.36249 0.00816 -0.00171 1.25599 -0.01433 0.03905 1.26580 0.00456 0.00816 -1.85668 -0.02354 -0.04201 -0.01404 0.03827 0.00456 1.25970 -0.00171 -0.02354 -1.82573 0.00928 -0.00584 0.01601 0.00816 -0.00171 1.25599 -0.04201 0.00928 -1.80676 Augmentation waves occupancies Rhoij: Atom # 1 1.18543 -0.00149 0.00000 0.03648 -0.04686 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18817 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03648 -0.00001 0.00000 0.63938 0.23827 0.00000 -0.00060 -0.00036 -0.04686 0.00025 0.00000 0.23827 0.89190 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00506 0.03304 -0.00065 -0.00014 0.00994 -0.00982 -0.00931 -0.00330 0.03304 0.00235 -0.02839 -0.02646 -0.01112 -0.00150 -0.00111 -0.00065 -0.00065 -0.02839 1.88076 -0.02195 -0.01370 0.05167 0.00631 0.01332 -0.00014 -0.02646 -0.02195 1.80553 0.06907 0.00629 0.03565 0.00067 0.00994 -0.01112 -0.01370 0.06907 1.81547 0.01342 0.00066 0.03153 -0.00982 -0.00150 0.05167 0.00629 0.01342 0.00190 0.00043 0.00068 -0.00931 -0.00111 0.00631 0.03565 0.00066 0.00043 0.00106 0.00011 -0.00330 -0.00065 0.01332 0.00067 0.03153 0.00068 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23005198302519E+00 1.11022302462516E-16 3.57786048435184E-01 8.49884256801430E+00 -3.21373600075069E+00 2.95471896102347E-01 1.18753896563753E+01 -2.94488834025522E+00 -1.08893346527707E-01 8.49884256801431E+00 3.21373600075068E+00 2.95471896102346E-01 1.18753896563753E+01 2.94488834025523E+00 -1.08893346527707E-01 1.35748760059633E+01 0.00000000000000E+00 -2.79433526367881E-01 1.69491021594320E+01 0.00000000000000E+00 -7.50645820448249E-01 7.34851945789399E+00 -2.12458493643315E+00 3.37142789610107E+00 6.35968688869823E+00 0.00000000000000E+00 2.54328452444043E+00 7.34851945789402E+00 2.12458493643315E+00 3.37142789610107E+00 Reduced coordinates (xred) 1.57738421484445E-01 1.57738421484445E-01 1.19434477972189E-02 6.86860820163144E-01 1.43214991723831E-01 9.86330568807234E-03 8.29013713467473E-01 3.30847012461120E-01 -3.63502714934326E-03 1.43214991723832E-01 6.86860820163144E-01 9.86330568807231E-03 3.30847012461119E-01 8.29013713467473E-01 -3.63502714934328E-03 6.62924164775283E-01 6.62924164775283E-01 -9.32792027404106E-03 8.27703279779245E-01 8.27703279779245E-01 -2.50577103549312E-02 5.38563073400115E-01 1.79161511608143E-01 1.12543441129917E-01 3.10573011279849E-01 3.10573011279849E-01 8.48987434920394E-02 1.79161511608145E-01 5.38563073400116E-01 1.12543441129917E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.02741E-03 1.66242E-03 (free atoms) 4.58624153941311E-04 -0.00000000000000E+00 -2.94769871863434E-04 -1.36793490122714E-04 1.87047480563647E-03 1.36257788907833E-03 -7.84808802216404E-04 1.69285280285185E-04 -1.12093299905358E-04 -1.36793490122714E-04 -1.87047480563647E-03 1.36257788907833E-03 -7.84808802216404E-04 -1.69285280285185E-04 -1.12093299905358E-04 -1.16785041848979E-03 -0.00000000000000E+00 8.03810104390346E-04 4.74362350432073E-04 -0.00000000000000E+00 -8.56298170946115E-05 1.28425273347121E-03 -5.02741440828543E-03 -2.35127183950192E-03 -4.90436968147767E-04 -0.00000000000000E+00 1.77816408522560E-03 1.28425273347121E-03 5.02741440828543E-03 -2.35127183950192E-03 Reduced forces (fred) -4.69568493192847E-03 -4.69568493192847E-03 8.83032684048917E-03 1.24577997786657E-02 -9.65664277533289E-03 -4.08183103317962E-02 9.03609195670227E-03 7.03464847570847E-03 3.35794315930586E-03 -9.65664277533289E-03 1.24577997786657E-02 -4.08183103317962E-02 7.03464847570847E-03 9.03609195670227E-03 3.35794315930586E-03 1.19571931956088E-02 1.19571931956088E-02 -2.40794823927695E-02 -4.85682256823111E-03 -4.85682256823111E-03 2.56518506269543E-03 -4.28683108476185E-02 1.65703230180443E-02 7.04362990097555E-02 5.02140469838152E-03 5.02140469838152E-03 -5.32678931849455E-02 1.65703230180443E-02 -4.28683108476185E-02 7.04362990097555E-02 Scale of Primitive Cell (acell) [bohr] 1.18229031940763E+01 1.18229031940763E+01 2.99566803916115E+01 Real space primitive translations (rprimd) [bohr] 1.02386341660700E+01 -5.91145159703813E+00 0.00000000000000E+00 1.02386341660700E+01 5.91145159703813E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99566803916115E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62626756246801E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18226430873448E+01 1.18226430873448E+01 2.99566803916115E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.53702198708025E-05 0.00000000000000E+00 -2.15431000352538E-06 0.00000000000000E+00 -9.24392343130581E-06 0.00000000000000E+00 -2.15431000352538E-06 0.00000000000000E+00 3.09365601238871E-05 Total energy (etotal) [Ha]= -7.66757610479208E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.74640E-04 Relative = 2.27764E-06 --- Iteration: ( 51/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677253127711 -7.668E+01 1.907E-05 4.964E-01 3.254E-02 3.662E-02 ETOT 2 -76.676040822373 1.212E-03 2.082E-06 4.933E-02 3.367E-02 6.588E-03 ETOT 3 -76.675961912883 7.891E-05 5.159E-06 1.077E-02 8.827E-03 4.122E-03 ETOT 4 -76.675940655368 2.126E-05 1.108E-06 9.480E-04 2.841E-03 2.127E-03 ETOT 5 -76.675941763846 -1.108E-06 1.728E-07 3.769E-04 5.245E-04 1.728E-03 ETOT 6 -76.675942685383 -9.215E-07 1.111E-07 1.486E-04 2.977E-04 1.430E-03 ETOT 7 -76.675944623680 -1.938E-06 5.926E-08 5.920E-05 1.432E-04 1.287E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.432E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.78425166E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.79683959E-05 sigma(3 1)= -5.19191696E-07 sigma(3 3)= -2.21285205E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87927874 2 1.90363 0.88666372 3 1.20000 2.59250998 4 1.90363 0.88666372 5 1.20000 2.59250998 6 1.90363 0.90413206 7 1.20000 2.58764392 8 1.41465 4.66531166 9 1.50737 2.64366806 10 1.41465 4.66531166 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633521705342296 Compensation charge over fine fft grid = 1.633582044393161 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04095 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00222 0.04095 38.78848 0.00000 -0.00015 0.00003 0.00000 0.02153 -0.04155 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01330 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01358 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01341 0.00000 0.00000 -0.01330 0.00000 0.00000 19.64629 0.00000 0.00000 -0.00102 0.02153 0.00000 -0.01358 0.00018 0.00000 19.55753 0.03835 0.00222 -0.04155 0.00000 0.00018 -0.01341 0.00000 0.03835 19.59910 Atom # 10 0.64672 -1.86308 0.00202 0.00194 0.00083 -0.01438 -0.01377 -0.00589 -1.86308 5.43683 -0.00549 -0.00525 -0.00226 0.03921 0.03750 0.01615 0.00202 -0.00549 -0.36381 -0.00080 -0.00153 1.26296 0.00434 0.00823 0.00194 -0.00525 -0.00080 -0.36264 0.00031 0.00434 1.25676 -0.00179 0.00083 -0.00226 -0.00153 0.00031 -0.36195 0.00823 -0.00179 1.25305 -0.01438 0.03921 1.26296 0.00434 0.00823 -1.84173 -0.02242 -0.04237 -0.01377 0.03750 0.00434 1.25676 -0.00179 -0.02242 -1.81024 0.00972 -0.00589 0.01615 0.00823 -0.00179 1.25305 -0.04237 0.00972 -1.79124 Augmentation waves occupancies Rhoij: Atom # 1 1.18329 -0.00148 0.00000 0.03405 -0.04703 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18174 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03405 -0.00001 0.00000 0.63813 0.23601 0.00000 -0.00060 -0.00036 -0.04703 0.00025 0.00000 0.23601 0.88781 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03302 0.00131 -0.00138 0.01049 -0.00976 -0.00919 -0.00331 0.03302 0.00234 -0.02855 -0.02589 -0.01124 -0.00150 -0.00109 -0.00066 0.00131 -0.02855 1.87762 -0.02282 -0.01449 0.05171 0.00593 0.01340 -0.00138 -0.02589 -0.02282 1.80472 0.06876 0.00589 0.03547 0.00052 0.01049 -0.01124 -0.01449 0.06876 1.81807 0.01350 0.00051 0.03156 -0.00976 -0.00150 0.05171 0.00589 0.01350 0.00190 0.00041 0.00069 -0.00919 -0.00109 0.00593 0.03547 0.00051 0.00041 0.00105 0.00010 -0.00331 -0.00066 0.01340 0.00052 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23096016099750E+00 0.00000000000000E+00 3.62562093775083E-01 8.49723598307515E+00 -3.20759322896657E+00 2.87411718504956E-01 1.18737115217310E+01 -2.94616046487120E+00 -1.13553337585893E-01 8.49723598307515E+00 3.20759322896657E+00 2.87411718504955E-01 1.18737115217310E+01 2.94616046487120E+00 -1.13553337585893E-01 1.35727597651378E+01 0.00000000000000E+00 -2.70836878203846E-01 1.69497427470961E+01 0.00000000000000E+00 -7.45146009000384E-01 7.36180387076508E+00 -2.13400940359253E+00 3.36425082437979E+00 6.35842529823580E+00 0.00000000000000E+00 2.56591535416846E+00 7.36180387076510E+00 2.13400940359253E+00 3.36425082437979E+00 Reduced coordinates (xred) 1.57752775774461E-01 1.57752775774461E-01 1.21005786343925E-02 6.86132331576674E-01 1.43628789542746E-01 9.59242060857195E-03 8.28881751128702E-01 3.30594601386871E-01 -3.78986417567474E-03 1.43628789542747E-01 6.86132331576674E-01 9.59242060857194E-03 3.30594601386871E-01 8.28881751128702E-01 -3.78986417567475E-03 6.62694809337846E-01 6.62694809337846E-01 -9.03923217034405E-03 8.27577201135137E-01 8.27577201135137E-01 -2.48693893565345E-02 5.39906287675008E-01 1.78979082277568E-01 1.12282509245111E-01 3.10452370307647E-01 3.10452370307647E-01 8.56379115340500E-02 1.78979082277569E-01 5.39906287675009E-01 1.12282509245111E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.28668E-03 5.39753E-04 (free atoms) 1.39514788223784E-04 -0.00000000000000E+00 3.24377730455436E-04 -2.62769780468659E-05 4.94203325892518E-04 7.42818675659707E-04 -1.67693136021170E-04 -5.19865681984257E-05 -8.48044344390968E-04 -2.62769780468659E-05 -4.94203325892518E-04 7.42818675659707E-04 -1.67693136021170E-04 5.19865681984257E-05 -8.48044344390968E-04 -3.22605326084169E-04 -0.00000000000000E+00 1.28667628340052E-03 -2.34873634218961E-05 -0.00000000000000E+00 -1.28076455689592E-03 7.58269334120448E-05 -9.37722255496982E-04 -1.98232323030027E-04 4.42864262594263E-04 -0.00000000000000E+00 2.76626526562539E-04 7.58269334120448E-05 9.37722255496982E-04 -1.98232323030027E-04 Reduced forces (fred) -1.42871249145407E-03 -1.42871249145407E-03 -9.71912771127053E-03 3.19110606994026E-03 -2.65292302495720E-03 -2.22566128843589E-02 1.40990062801100E-03 2.02464966181566E-03 2.54094239958586E-02 -2.65292302495720E-03 3.19110606994026E-03 -2.22566128843589E-02 2.02464966181566E-03 1.40990062801100E-03 2.54094239958586E-02 3.30366597730670E-03 3.30366597730670E-03 -3.85518793286909E-02 2.40524247926741E-04 2.40524247926741E-04 3.83747499529731E-02 -6.32086562256342E-03 4.76784191326784E-03 5.93951151124217E-03 -4.53518735929352E-03 -4.53518735929352E-03 -8.28838815849551E-03 4.76784191326784E-03 -6.32086562256342E-03 5.93951151124217E-03 Scale of Primitive Cell (acell) [bohr] 1.18251512863522E+01 1.18251512863522E+01 2.99623765713651E+01 Real space primitive translations (rprimd) [bohr] 1.02405810139810E+01 -5.91257564317612E+00 0.00000000000000E+00 1.02405810139810E+01 5.91257564317612E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99623765713651E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62833653000774E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18248911301622E+01 1.18248911301622E+01 2.99623765713651E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.78425165655939E-05 0.00000000000000E+00 -5.19191695697395E-07 0.00000000000000E+00 -5.79683959157517E-05 0.00000000000000E+00 -5.19191695697395E-07 0.00000000000000E+00 -2.21285204546208E-05 Total energy (etotal) [Ha]= -7.66759446236803E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.83576E-04 Relative =-2.39418E-06 --- Iteration: ( 52/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678940134283 -7.668E+01 4.713E-05 1.231E+00 5.309E-02 5.316E-02 ETOT 2 -76.676016412407 2.924E-03 6.041E-06 1.238E-01 5.160E-02 7.929E-03 ETOT 3 -76.675829264596 1.871E-04 1.359E-05 2.816E-02 1.399E-02 6.059E-03 ETOT 4 -76.675776705378 5.256E-05 2.963E-06 2.229E-03 4.548E-03 5.038E-03 ETOT 5 -76.675779837783 -3.132E-06 4.078E-07 8.512E-04 8.781E-04 5.421E-03 ETOT 6 -76.675781827983 -1.990E-06 5.670E-07 3.110E-04 4.217E-04 5.550E-03 ETOT 7 -76.675785630770 -3.803E-06 2.024E-07 1.188E-04 1.755E-04 5.613E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.755E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.49221350E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.80335631E-05 sigma(3 1)= 2.02216132E-06 sigma(3 3)= -3.38447825E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87535038 2 1.90363 0.88792824 3 1.20000 2.59396787 4 1.90363 0.88792824 5 1.20000 2.59396787 6 1.90363 0.89852638 7 1.20000 2.58488023 8 1.41465 4.65601128 9 1.50737 2.62635058 10 1.41465 4.65601128 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631808637823837 Compensation charge over fine fft grid = 1.631909340707029 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04087 0.00000 -0.00003 0.00014 0.00000 -0.00092 0.00224 0.04087 38.79316 0.00000 -0.00013 0.00002 0.00000 0.01938 -0.04185 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01338 0.00000 0.00000 -0.00003 -0.00013 0.00000 0.07302 -0.00003 0.00000 -0.01364 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01348 0.00000 0.00000 -0.01338 0.00000 0.00000 19.65190 0.00000 0.00000 -0.00092 0.01938 0.00000 -0.01364 0.00018 0.00000 19.56399 0.03814 0.00224 -0.04185 0.00000 0.00018 -0.01348 0.00000 0.03814 19.60507 Atom # 10 0.64677 -1.86322 0.00203 0.00188 0.00084 -0.01442 -0.01336 -0.00598 -1.86322 5.43731 -0.00551 -0.00509 -0.00230 0.03937 0.03636 0.01641 0.00203 -0.00551 -0.36389 -0.00074 -0.00155 1.26342 0.00398 0.00834 0.00188 -0.00509 -0.00074 -0.36270 0.00034 0.00398 1.25711 -0.00192 0.00084 -0.00230 -0.00155 0.00034 -0.36201 0.00834 -0.00192 1.25338 -0.01442 0.03937 1.26342 0.00398 0.00834 -1.84424 -0.02056 -0.04298 -0.01336 0.03636 0.00398 1.25711 -0.00192 -0.02056 -1.81215 0.01036 -0.00598 0.01641 0.00834 -0.00192 1.25338 -0.04298 0.01036 -1.79298 Augmentation waves occupancies Rhoij: Atom # 1 1.18083 -0.00146 0.00000 0.03047 -0.04667 0.00000 -0.00006 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17232 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03047 -0.00001 0.00000 0.63653 0.23285 0.00000 -0.00060 -0.00036 -0.04667 0.00025 0.00000 0.23285 0.88242 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 -0.00060 -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 2.00395 0.03296 0.00452 -0.00307 0.01148 -0.00963 -0.00900 -0.00333 0.03296 0.00233 -0.02874 -0.02504 -0.01146 -0.00149 -0.00105 -0.00068 0.00452 -0.02874 1.87220 -0.02410 -0.01626 0.05168 0.00531 0.01352 -0.00307 -0.02504 -0.02410 1.80315 0.06792 0.00523 0.03519 0.00028 0.01148 -0.01146 -0.01626 0.06792 1.82221 0.01360 0.00028 0.03161 -0.00963 -0.00149 0.05168 0.00523 0.01360 0.00190 0.00038 0.00070 -0.00900 -0.00105 0.00531 0.03519 0.00028 0.00038 0.00103 0.00009 -0.00333 -0.00068 0.01352 0.00028 0.03161 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23192746456827E+00 6.66133814775094E-16 3.71147654449585E-01 8.49486101757293E+00 -3.19830453195757E+00 2.74946600709859E-01 1.18710122754419E+01 -2.94812916524595E+00 -1.21315307896972E-01 8.49486101757292E+00 3.19830453195756E+00 2.74946600709860E-01 1.18710122754419E+01 2.94812916524594E+00 -1.21315307896972E-01 1.35693043501953E+01 0.00000000000000E+00 -2.58494452831664E-01 1.69507618561051E+01 0.00000000000000E+00 -7.36954371047311E-01 7.38340154443448E+00 -2.14820751055600E+00 3.35319303019410E+00 6.35535734856845E+00 0.00000000000000E+00 2.60204675598727E+00 7.38340154443451E+00 2.14820751055600E+00 3.35319303019410E+00 Reduced coordinates (xred) 1.57752948270786E-01 1.57752948270786E-01 1.23834294719975E-02 6.85026531664979E-01 1.44255304245102E-01 9.17365850932107E-03 8.28669258214592E-01 3.30197830196261E-01 -4.04771400601666E-03 1.44255304245102E-01 6.85026531664979E-01 9.17365850932108E-03 3.30197830196262E-01 8.28669258214592E-01 -4.04771400601664E-03 6.62328530171038E-01 6.62328530171038E-01 -8.62472869535083E-03 8.27380158605681E-01 8.27380158605681E-01 -2.45886572864877E-02 5.41999797761496E-01 1.78779597612219E-01 1.11880080333480E-01 3.10210043400526E-01 3.10210043400526E-01 8.68179068338558E-02 1.78779597612221E-01 5.41999797761497E-01 1.11880080333480E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.61328E-03 1.89191E-03 (free atoms) -6.11913983339968E-04 -0.00000000000000E+00 5.20149415118884E-04 1.87862356078667E-04 -1.90263934804045E-03 -5.50451335266459E-04 8.45397326946839E-04 -3.23401373725089E-04 -5.96837066377878E-04 1.87862356078667E-04 1.90263934804045E-03 -5.50451335266459E-04 8.45397326946839E-04 3.23401373725089E-04 -5.96837066377878E-04 1.00300070187137E-03 -0.00000000000000E+00 3.72702916525549E-04 -8.55231591248748E-04 -0.00000000000000E+00 -1.42009033241809E-03 -2.11104778400554E-03 5.61327774403014E-03 2.30235661471422E-03 2.61972107467742E-03 -0.00000000000000E+00 -1.78289842536610E-03 -2.11104778400554E-03 -5.61327774403014E-03 2.30235661471422E-03 Reduced forces (fred) 6.26822392350831E-03 6.26822392350831E-03 -1.55895615040441E-02 -1.31772482395636E-02 9.32846116569567E-03 1.64977498708873E-02 -1.05726476967083E-02 -6.74723677696958E-03 1.78879911881947E-02 9.32846116569567E-03 -1.31772482395636E-02 1.64977498708873E-02 -6.74723677696958E-03 -1.05726476967083E-02 1.78879911881947E-02 -1.02743737942539E-02 -1.02743737942539E-02 -1.11703961804584E-02 8.76068085770011E-03 8.76068085770011E-03 4.25619734157931E-02 5.48236336993203E-02 -1.15740248208091E-02 -6.90046532901062E-02 -2.68354683179199E-02 -2.68354683179199E-02 5.34358087307580E-02 -1.15740248208091E-02 5.48236336993203E-02 -6.90046532901062E-02 Scale of Primitive Cell (acell) [bohr] 1.18286786344654E+01 1.18286786344654E+01 2.99713141088144E+01 Real space primitive translations (rprimd) [bohr] 1.02436356974470E+01 -5.91433931723270E+00 0.00000000000000E+00 1.02436356974470E+01 5.91433931723270E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99713141088144E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63158440999122E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18284184006728E+01 1.18284184006728E+01 2.99713141088144E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.49221349854247E-05 0.00000000000000E+00 2.02216132235724E-06 0.00000000000000E+00 -5.80335631343413E-05 0.00000000000000E+00 2.02216132235724E-06 0.00000000000000E+00 -3.38447825182608E-05 Total energy (etotal) [Ha]= -7.66757856307699E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.58993E-04 Relative = 2.07357E-06 --- Iteration: ( 53/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677335759980 -7.668E+01 5.228E-01 5.640E-01 3.181E-02 3.542E-02 ETOT 2 -76.676076443147 1.259E-03 4.535E-05 8.297E-02 3.276E-02 6.326E-03 ETOT 3 -76.675951462554 1.250E-04 1.222E-05 8.640E-03 7.415E-03 3.145E-03 ETOT 4 -76.675935701846 1.576E-05 1.720E-06 2.170E-03 2.602E-03 2.516E-03 ETOT 5 -76.675934769555 9.323E-07 1.471E-06 2.829E-04 9.882E-04 2.110E-03 ETOT 6 -76.675936049609 -1.280E-06 2.230E-07 1.636E-04 3.356E-04 1.787E-03 ETOT 7 -76.675938872393 -2.823E-06 1.663E-07 6.316E-05 2.194E-04 1.750E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.194E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.83371522E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.17021218E-06 sigma(3 1)= 4.75530842E-07 sigma(3 3)= 1.89134211E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87792304 2 1.90363 0.88539059 3 1.20000 2.59208834 4 1.90363 0.88539059 5 1.20000 2.59208834 6 1.90363 0.90203168 7 1.20000 2.58927758 8 1.41465 4.66340650 9 1.50737 2.63553291 10 1.41465 4.66340650 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633197898832983 Compensation charge over fine fft grid = 1.633047432952416 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04202 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00223 0.04202 38.78009 0.00000 -0.00014 0.00002 0.00000 0.02085 -0.04163 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01172 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01200 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01183 0.00000 0.00000 -0.01172 0.00000 0.00000 19.59417 0.00000 0.00000 -0.00098 0.02085 0.00000 -0.01200 0.00018 0.00000 19.50573 0.03827 0.00223 -0.04163 0.00000 0.00018 -0.01183 0.00000 0.03827 19.54712 Atom # 10 0.64707 -1.86421 0.00203 0.00192 0.00083 -0.01440 -0.01361 -0.00594 -1.86421 5.44055 -0.00550 -0.00519 -0.00228 0.03929 0.03707 0.01629 0.00203 -0.00550 -0.36445 -0.00078 -0.00154 1.26641 0.00420 0.00828 0.00192 -0.00519 -0.00078 -0.36327 0.00032 0.00420 1.26015 -0.00184 0.00083 -0.00228 -0.00154 0.00032 -0.36258 0.00828 -0.00184 1.25644 -0.01440 0.03929 1.26641 0.00420 0.00828 -1.85996 -0.02166 -0.04264 -0.01361 0.03707 0.00420 1.26015 -0.00184 -0.02166 -1.82817 0.00997 -0.00594 0.01629 0.00828 -0.00184 1.25644 -0.04264 0.00997 -1.80917 Augmentation waves occupancies Rhoij: Atom # 1 1.18280 -0.00147 0.00000 0.03287 -0.04660 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17843 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03287 -0.00001 0.00000 0.63783 0.23488 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23488 0.88625 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00445 0.03301 0.00259 -0.00194 0.01089 -0.00972 -0.00912 -0.00332 0.03301 0.00234 -0.02864 -0.02557 -0.01135 -0.00149 -0.00107 -0.00067 0.00259 -0.02864 1.87562 -0.02333 -0.01523 0.05171 0.00568 0.01346 -0.00194 -0.02557 -0.02333 1.80424 0.06844 0.00562 0.03536 0.00043 0.01089 -0.01135 -0.01523 0.06844 1.81992 0.01355 0.00042 0.03160 -0.00972 -0.00149 0.05171 0.00562 0.01355 0.00190 0.00040 0.00069 -0.00912 -0.00107 0.00568 0.03536 0.00042 0.00040 0.00104 0.00010 -0.00332 -0.00067 0.01346 0.00043 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23123436350108E+00 8.88178419700125E-16 3.66203963215538E-01 8.49630353615449E+00 -3.20387340480428E+00 2.82385330984480E-01 1.18726306517646E+01 -2.94692847001921E+00 -1.16833214236673E-01 8.49630353615449E+00 3.20387340480427E+00 2.82385330984480E-01 1.18726306517646E+01 2.94692847001921E+00 -1.16833214236672E-01 1.35713658198467E+01 0.00000000000000E+00 -2.66031738592428E-01 1.69501948898419E+01 0.00000000000000E+00 -7.41862911043773E-01 7.37057792949483E+00 -2.13957232197552E+00 3.35986753379236E+00 6.35696004741799E+00 0.00000000000000E+00 2.58063541700693E+00 7.37057792949486E+00 2.13957232197552E+00 3.35986753379236E+00 Reduced coordinates (xred) 1.57747367241778E-01 1.57747367241778E-01 1.22206705496804E-02 6.85690531445669E-01 1.43880687067358E-01 9.42354109912424E-03 8.28795167987568E-01 3.30437507119671E-01 -3.89886610704499E-03 1.43880687067358E-01 6.85690531445669E-01 9.42354109912424E-03 3.30437507119671E-01 8.28795167987568E-01 -3.89886610704498E-03 6.62547802826728E-01 6.62547802826728E-01 -8.87780187999566E-03 8.27500675379809E-01 8.27500675379809E-01 -2.47568654071523E-02 5.40740682686536E-01 1.78915728845542E-01 1.12122855963951E-01 3.10343849542011E-01 3.10343849542011E-01 8.61189348229882E-02 1.78915728845544E-01 5.40740682686538E-01 1.12122855963951E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.74983E-03 6.25257E-04 (free atoms) -2.47173808974766E-04 -0.00000000000000E+00 -1.13133776485906E-04 1.21657422912606E-04 -7.02234074861212E-04 -2.39996910372711E-05 2.55506121701679E-04 -9.95671336453613E-05 2.51048322662089E-04 1.21657422912606E-04 7.02234074861212E-04 -2.39996910372711E-05 2.55506121701679E-04 9.95671336453613E-05 2.51048322662089E-04 2.72796171767768E-04 -0.00000000000000E+00 -2.57928051978934E-04 -3.90488143981742E-04 -0.00000000000000E+00 -1.64063650432173E-04 -8.74487055507670E-04 1.74982836430896E-03 3.26163012510059E-04 1.35951280297551E-03 -0.00000000000000E+00 -5.71297809372742E-04 -8.74487055507670E-04 -1.74982836430896E-03 3.26163012510059E-04 Reduced forces (fred) 2.53150502376560E-03 2.53150502376560E-03 3.39016072434445E-03 -5.39849796965452E-03 2.90651567946713E-03 7.19173464178438E-04 -3.20561127085934E-03 -2.02807455834354E-03 -7.52290067420844E-03 2.90651567946713E-03 -5.39849796965452E-03 7.19173464178438E-04 -2.02807455834354E-03 -3.20561127085934E-03 -7.52290067420844E-03 -2.79392417084381E-03 -2.79392417084381E-03 7.72905827672597E-03 3.99930195804687E-03 3.99930195804687E-03 4.91632261614659E-03 1.93035479663521E-02 -1.39090274380215E-03 -9.77378347202283E-03 -1.39238599141283E-02 -1.39238599141283E-02 1.71194797468887E-02 -1.39090274380215E-03 1.93035479663521E-02 -9.77378347202283E-03 Scale of Primitive Cell (acell) [bohr] 1.18265603257191E+01 1.18265603257191E+01 2.99659467724636E+01 Real space primitive translations (rprimd) [bohr] 1.02418012420727E+01 -5.91328016285954E+00 0.00000000000000E+00 1.02418012420727E+01 5.91328016285954E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99659467724636E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62963370027373E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18263001385298E+01 1.18263001385298E+01 2.99659467724636E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.83371521905898E-05 0.00000000000000E+00 4.75530841626442E-07 0.00000000000000E+00 -9.17021217764282E-06 0.00000000000000E+00 4.75530841626442E-07 0.00000000000000E+00 1.89134211371191E-05 Total energy (etotal) [Ha]= -7.66759388723928E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.53242E-04 Relative =-1.99856E-06 --- Iteration: ( 54/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681154368997 -7.668E+01 6.429E-02 2.304E+00 6.567E-02 6.654E-02 ETOT 2 -76.676176104994 4.978E-03 2.593E-05 3.180E-01 6.609E-02 1.127E-02 ETOT 3 -76.675705768058 4.703E-04 2.561E-05 3.711E-02 1.474E-02 4.801E-03 ETOT 4 -76.675647182903 5.859E-05 2.303E-06 8.701E-03 5.540E-03 4.505E-03 ETOT 5 -76.675645752325 1.431E-06 8.338E-07 1.078E-03 1.878E-03 5.262E-03 ETOT 6 -76.675652401715 -6.649E-06 5.822E-07 6.011E-04 6.497E-04 5.905E-03 ETOT 7 -76.675664190266 -1.179E-05 2.716E-07 2.185E-04 3.359E-04 5.983E-03 ETOT 8 -76.675673381398 -9.191E-06 1.297E-07 1.344E-04 1.615E-04 6.029E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.615E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.09094999E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.70400406E-06 sigma(3 1)= -2.55068955E-06 sigma(3 3)= 3.69514855E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88459528 2 1.90363 0.88650978 3 1.20000 2.59441580 4 1.90363 0.88650978 5 1.20000 2.59441580 6 1.90363 0.90519820 7 1.20000 2.58756481 8 1.41465 4.66625498 9 1.50737 2.64951418 10 1.41465 4.66625498 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634901505918656 Compensation charge over fine fft grid = 1.634797576333554 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04222 0.00000 -0.00003 0.00014 0.00000 -0.00111 0.00220 0.04222 38.77341 0.00000 -0.00016 0.00003 0.00000 0.02351 -0.04130 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01147 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01177 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01159 0.00000 0.00000 -0.01147 0.00000 0.00000 19.58221 0.00000 0.00000 -0.00111 0.02351 0.00000 -0.01177 0.00018 0.00000 19.49263 0.03852 0.00220 -0.04130 0.00000 0.00018 -0.01159 0.00000 0.03852 19.53470 Atom # 10 0.64704 -1.86411 0.00202 0.00199 0.00082 -0.01432 -0.01412 -0.00580 -1.86411 5.44024 -0.00546 -0.00538 -0.00222 0.03902 0.03849 0.01589 0.00202 -0.00546 -0.36438 -0.00086 -0.00151 1.26600 0.00463 0.00812 0.00199 -0.00538 -0.00086 -0.36323 0.00029 0.00463 1.25991 -0.00169 0.00082 -0.00222 -0.00151 0.00029 -0.36253 0.00812 -0.00169 1.25620 -0.01432 0.03902 1.26600 0.00463 0.00812 -1.85775 -0.02390 -0.04182 -0.01412 0.03849 0.00463 1.25991 -0.00169 -0.02390 -1.82688 0.00918 -0.00580 0.01589 0.00812 -0.00169 1.25620 -0.04182 0.00918 -1.80788 Augmentation waves occupancies Rhoij: Atom # 1 1.18600 -0.00150 0.00000 0.03719 -0.04706 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19003 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03719 -0.00001 0.00000 0.63923 0.23859 0.00000 -0.00060 -0.00036 -0.04706 0.00025 0.00000 0.23859 0.89276 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00518 0.03304 -0.00111 0.00016 0.00976 -0.00984 -0.00935 -0.00328 0.03304 0.00235 -0.02836 -0.02662 -0.01103 -0.00150 -0.00112 -0.00065 -0.00111 -0.02836 1.88136 -0.02176 -0.01342 0.05167 0.00643 0.01327 0.00016 -0.02662 -0.02176 1.80597 0.06914 0.00641 0.03571 0.00071 0.00976 -0.01103 -0.01342 0.06914 1.81450 0.01338 0.00069 0.03149 -0.00984 -0.00150 0.05167 0.00641 0.01338 0.00190 0.00044 0.00067 -0.00935 -0.00112 0.00643 0.03571 0.00069 0.00044 0.00107 0.00011 -0.00328 -0.00065 0.01327 0.00071 0.03149 0.00067 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23025290617514E+00 3.33066907387547E-16 3.55219228277615E-01 8.49920516572400E+00 -3.21505160541643E+00 2.97742873614017E-01 1.18758453537416E+01 -2.94456915172911E+00 -1.07005084795690E-01 8.49920516572399E+00 3.21505160541642E+00 2.97742873614017E-01 1.18758453537416E+01 2.94456915172911E+00 -1.07005084795691E-01 1.35754834102106E+01 0.00000000000000E+00 -2.80909092905708E-01 1.69488104265908E+01 0.00000000000000E+00 -7.51746914956596E-01 7.34396730790847E+00 -2.12271154662356E+00 3.37324671484919E+00 6.36133375050184E+00 0.00000000000000E+00 2.53597304352643E+00 7.34396730790851E+00 2.12271154662356E+00 3.37324671484919E+00 Reduced coordinates (xred) 1.57756990190061E-01 1.57756990190061E-01 1.18584216294889E-02 6.87027938634760E-01 1.43129367865463E-01 9.93966613128057E-03 8.29054988579381E-01 3.30914631995780E-01 -3.57219235613791E-03 1.43129367865464E-01 6.87027938634759E-01 9.93966613128056E-03 3.30914631995780E-01 8.29054988579381E-01 -3.57219235613795E-03 6.62990628094744E-01 6.62990628094744E-01 -9.37769748384724E-03 8.27734978610965E-01 8.27734978610965E-01 -2.50958595891544E-02 5.38212191317167E-01 1.79107605120487E-01 1.12610406815330E-01 3.10670679733834E-01 3.10670679733834E-01 8.46593742601450E-02 1.79107605120489E-01 5.38212191317169E-01 1.12610406815330E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.02942E-03 1.99360E-03 (free atoms) 5.72398548847731E-04 -0.00000000000000E+00 -3.09765281019052E-04 -1.70103036882143E-04 2.20146075566496E-03 1.51648802535833E-03 -9.47596490552299E-04 2.41261792091632E-04 -9.47173541644939E-05 -1.70103036882143E-04 -2.20146075566496E-03 1.51648802535833E-03 -9.47596490552299E-04 -2.41261792091632E-04 -9.47173541644939E-05 -1.40602584019092E-03 -0.00000000000000E+00 8.39357512660398E-04 6.61282818913202E-04 -0.00000000000000E+00 4.96616870911855E-05 1.69155601099115E-03 -6.02941987327656E-03 -2.78006510655661E-03 -9.75368494683430E-04 -0.00000000000000E+00 2.13733495199302E-03 1.69155601099115E-03 6.02941987327656E-03 -2.78006510655661E-03 Reduced forces (fred) -5.86025403273162E-03 -5.86025403273162E-03 9.27902443586236E-03 1.47546324268389E-02 -1.12715802427438E-02 -4.54264254460691E-02 1.11276835057979E-02 8.27542702388540E-03 2.83726000829162E-03 -1.12715802427438E-02 1.47546324268389E-02 -4.54264254460691E-02 8.27542702388540E-03 1.11276835057979E-02 2.83726000829162E-03 1.43949851317593E-02 1.43949851317593E-02 -2.51429690402310E-02 -6.77025704225383E-03 -6.77025704225383E-03 -1.48761670943013E-03 -5.29589071273139E-02 1.83223834849755E-02 8.32768991158842E-02 9.98588687178604E-03 9.98588687178604E-03 -6.40239060424147E-02 1.83223834849755E-02 -5.29589071273139E-02 8.32768991158842E-02 Scale of Primitive Cell (acell) [bohr] 1.18222469342731E+01 1.18222469342731E+01 2.99550175711644E+01 Real space primitive translations (rprimd) [bohr] 1.02380658450805E+01 -5.91112346713657E+00 0.00000000000000E+00 1.02380658450805E+01 5.91112346713657E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99550175711644E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62566374084197E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18219868419795E+01 1.18219868419795E+01 2.99550175711644E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.09094999158506E-05 0.00000000000000E+00 -2.55068955137676E-06 0.00000000000000E+00 -4.70400405624094E-06 0.00000000000000E+00 -2.55068955137676E-06 0.00000000000000E+00 3.69514854946171E-05 Total energy (etotal) [Ha]= -7.66756733813980E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.65491E-04 Relative = 3.46251E-06 --- Iteration: ( 55/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678028239006 -7.668E+01 3.173E-05 8.017E-01 4.281E-02 4.450E-02 ETOT 2 -76.676087998488 1.940E-03 3.242E-06 7.563E-02 4.029E-02 8.125E-03 ETOT 3 -76.675964131561 1.239E-04 7.955E-06 1.657E-02 1.095E-02 4.889E-03 ETOT 4 -76.675930845745 3.329E-05 1.721E-06 1.436E-03 3.481E-03 2.550E-03 ETOT 5 -76.675931994962 -1.149E-06 2.714E-07 5.989E-04 6.370E-04 2.031E-03 ETOT 6 -76.675933050230 -1.055E-06 1.714E-07 2.318E-04 3.777E-04 1.653E-03 ETOT 7 -76.675935692165 -2.642E-06 9.573E-08 9.383E-05 1.833E-04 1.470E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.833E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.36892885E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.38468100E-05 sigma(3 1)= -5.28759875E-07 sigma(3 3)= -2.75396853E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87926989 2 1.90363 0.88657273 3 1.20000 2.59303753 4 1.90363 0.88657273 5 1.20000 2.59303753 6 1.90363 0.90425093 7 1.20000 2.58760226 8 1.41465 4.66567508 9 1.50737 2.64416502 10 1.41465 4.66567508 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633494320155714 Compensation charge over fine fft grid = 1.633579055761957 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04082 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00222 0.04082 38.78964 0.00000 -0.00015 0.00003 0.00000 0.02153 -0.04157 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01349 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01377 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01360 0.00000 0.00000 -0.01349 0.00000 0.00000 19.65265 0.00000 0.00000 -0.00102 0.02153 0.00000 -0.01377 0.00018 0.00000 19.56386 0.03835 0.00222 -0.04157 0.00000 0.00018 -0.01360 0.00000 0.03835 19.60545 Atom # 10 0.64668 -1.86295 0.00202 0.00194 0.00083 -0.01438 -0.01377 -0.00589 -1.86295 5.43640 -0.00549 -0.00525 -0.00226 0.03921 0.03752 0.01613 0.00202 -0.00549 -0.36374 -0.00081 -0.00153 1.26256 0.00435 0.00822 0.00194 -0.00525 -0.00081 -0.36257 0.00031 0.00435 1.25636 -0.00179 0.00083 -0.00226 -0.00153 0.00031 -0.36187 0.00822 -0.00179 1.25265 -0.01438 0.03921 1.26256 0.00435 0.00822 -1.83961 -0.02245 -0.04234 -0.01377 0.03752 0.00435 1.25636 -0.00179 -0.02245 -1.80812 0.00972 -0.00589 0.01613 0.00822 -0.00179 1.25265 -0.04234 0.00972 -1.78912 Augmentation waves occupancies Rhoij: Atom # 1 1.18327 -0.00148 0.00000 0.03406 -0.04710 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18183 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03406 -0.00001 0.00000 0.63804 0.23600 0.00000 -0.00060 -0.00036 -0.04710 0.00025 0.00000 0.23600 0.88776 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03302 0.00129 -0.00137 0.01047 -0.00976 -0.00919 -0.00331 0.03302 0.00234 -0.02855 -0.02590 -0.01123 -0.00150 -0.00109 -0.00066 0.00129 -0.02855 1.87763 -0.02282 -0.01445 0.05171 0.00594 0.01340 -0.00137 -0.02590 -0.02282 1.80476 0.06877 0.00590 0.03547 0.00052 0.01047 -0.01123 -0.01445 0.06877 1.81796 0.01349 0.00051 0.03155 -0.00976 -0.00150 0.05171 0.00590 0.01349 0.00190 0.00041 0.00069 -0.00919 -0.00109 0.00594 0.03547 0.00051 0.00041 0.00105 0.00010 -0.00331 -0.00066 0.01340 0.00052 0.03155 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23095219219381E+00 9.99200722162641E-16 3.62304065317045E-01 8.49726223517795E+00 -3.20762715244691E+00 2.87626205284112E-01 1.18737064728654E+01 -2.94612791692463E+00 -1.13386247251659E-01 8.49726223517794E+00 3.20762715244691E+00 2.87626205284112E-01 1.18737064728654E+01 2.94612791692463E+00 -1.13386247251659E-01 1.35727142946956E+01 0.00000000000000E+00 -2.71008484021257E-01 1.69496907042408E+01 8.88178419700125E-16 -7.45162815500462E-01 7.36142388329408E+00 -2.13396713985891E+00 3.36438228928420E+00 6.35872468951766E+00 0.00000000000000E+00 2.56528646261870E+00 7.36142388329411E+00 2.13396713985890E+00 3.36438228928420E+00 Reduced coordinates (xred) 1.57753251009611E-01 1.57753251009611E-01 1.20920331367551E-02 6.86140241397537E-01 1.43627989478289E-01 9.59963174095517E-03 8.28883293553669E-01 3.30598918627584E-01 -3.78430823794254E-03 1.43627989478289E-01 6.86140241397537E-01 9.59963174095516E-03 3.30598918627584E-01 8.28883293553669E-01 -3.78430823794256E-03 6.62696220075921E-01 6.62696220075921E-01 -9.04500910377343E-03 8.27579194350697E-01 8.27579194350697E-01 -2.48700865374623E-02 5.39887118586945E-01 1.78965083841296E-01 1.12287512123653E-01 3.10468689221112E-01 3.10468689221112E-01 8.56173912487291E-02 1.78965083841297E-01 5.39887118586946E-01 1.12287512123653E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46972E-03 6.01192E-04 (free atoms) 1.75066498145323E-04 -0.00000000000000E+00 4.26495666358460E-04 -5.35065122392704E-05 5.28632813381338E-04 8.15454912882651E-04 -1.77326584475567E-04 -5.74119701143615E-05 -1.00477651300817E-03 -5.35065122392704E-05 -5.28632813381338E-04 8.15454912882651E-04 -1.77326584475567E-04 5.74119701143615E-05 -1.00477651300817E-03 -3.24380383819447E-04 -0.00000000000000E+00 1.46971963137927E-03 -6.40007644701146E-06 -0.00000000000000E+00 -1.44685864783389E-03 1.25045395560013E-04 -9.89567711629257E-04 -1.87958010167534E-04 3.67289364430783E-04 -0.00000000000000E+00 3.05202570682262E-04 1.25045395560013E-04 9.89567711629257E-04 -1.87958010167534E-04 Reduced forces (fred) -1.79277283460822E-03 -1.79277283460822E-03 -1.27787537475470E-02 3.67349914308692E-03 -2.57762960055950E-03 -2.44328333108938E-02 1.47646654866781E-03 2.15536806126151E-03 3.01053273077313E-02 -2.57762960055950E-03 3.67349914308692E-03 -2.44328333108938E-02 2.15536806126151E-03 1.47646654866781E-03 3.01053273077313E-02 3.32182539978925E-03 3.32182539978925E-03 -4.40360517791197E-02 6.55401422612198E-05 6.55401422612198E-05 4.33510861342224E-02 -7.13139238028656E-03 4.57033140485378E-03 5.63163782487567E-03 -3.76123588446621E-03 -3.76123588446621E-03 -9.14454425098191E-03 4.57033140485378E-03 -7.13139238028656E-03 5.63163782487567E-03 Scale of Primitive Cell (acell) [bohr] 1.18250864974911E+01 1.18250864974911E+01 2.99622124103995E+01 Real space primitive translations (rprimd) [bohr] 1.02405249068273E+01 -5.91254324874557E+00 0.00000000000000E+00 1.02405249068273E+01 5.91254324874557E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99622124103995E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62827689241889E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18248263427265E+01 1.18248263427265E+01 2.99622124103995E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.36892884921576E-05 0.00000000000000E+00 -5.28759874858717E-07 0.00000000000000E+00 -6.38468100220486E-05 0.00000000000000E+00 -5.28759874858717E-07 0.00000000000000E+00 -2.75396852856392E-05 Total energy (etotal) [Ha]= -7.66759356921654E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.62311E-04 Relative =-3.42104E-06 --- Iteration: ( 56/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.680070873339 -7.668E+01 6.725E-05 1.718E+00 6.433E-02 6.446E-02 ETOT 2 -76.676034952656 4.036E-03 8.618E-06 1.673E-01 5.922E-02 9.219E-03 ETOT 3 -76.675779224592 2.557E-04 1.865E-05 3.861E-02 1.625E-02 7.035E-03 ETOT 4 -76.675706021577 7.320E-05 3.823E-06 2.970E-03 5.250E-03 5.839E-03 ETOT 5 -76.675709205435 -3.184E-06 5.988E-07 1.174E-03 1.029E-03 6.308E-03 ETOT 6 -76.675710739864 -1.534E-06 8.214E-07 4.182E-04 4.832E-04 6.443E-03 ETOT 7 -76.675714878043 -4.138E-06 2.776E-07 1.612E-04 2.013E-04 6.502E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.013E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.99777908E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.21507243E-05 sigma(3 1)= 2.37572296E-06 sigma(3 3)= -3.92717183E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87380411 2 1.90363 0.88804711 3 1.20000 2.59347122 4 1.90363 0.88804711 5 1.20000 2.59347122 6 1.90363 0.89843545 7 1.20000 2.58368191 8 1.41465 4.66230643 9 1.50737 2.62486184 10 1.41465 4.66230643 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631490242573157 Compensation charge over fine fft grid = 1.631615983862428 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04077 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00224 0.04077 38.79468 0.00000 -0.00013 0.00002 0.00000 0.01891 -0.04177 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01352 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.07301 -0.00003 0.00000 -0.01378 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01362 0.00000 0.00000 -0.01352 0.00000 0.00000 19.65707 0.00000 0.00000 -0.00089 0.01891 0.00000 -0.01378 0.00018 0.00000 19.56937 0.03814 0.00224 -0.04177 0.00000 0.00018 -0.01362 0.00000 0.03814 19.61032 Atom # 10 0.64674 -1.86314 0.00203 0.00187 0.00085 -0.01441 -0.01329 -0.00602 -1.86314 5.43704 -0.00551 -0.00506 -0.00231 0.03936 0.03616 0.01650 0.00203 -0.00551 -0.36384 -0.00072 -0.00155 1.26316 0.00391 0.00837 0.00187 -0.00506 -0.00072 -0.36266 0.00034 0.00391 1.25686 -0.00194 0.00085 -0.00231 -0.00155 0.00034 -0.36196 0.00837 -0.00194 1.25312 -0.01441 0.03936 1.26316 0.00391 0.00837 -1.84289 -0.02023 -0.04314 -0.01329 0.03616 0.00391 1.25686 -0.00194 -0.02023 -1.81084 0.01044 -0.00602 0.01650 0.00837 -0.00194 1.25312 -0.04314 0.01044 -1.79162 Augmentation waves occupancies Rhoij: Atom # 1 1.18037 -0.00146 0.00000 0.02979 -0.04646 0.00000 -0.00005 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17069 0.00000 0.00000 -0.00166 0.00000 0.00000 0.02979 -0.00001 0.00000 0.63656 0.23259 0.00000 -0.00060 -0.00036 -0.04646 0.00025 0.00000 0.23259 0.88158 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00383 0.03295 0.00496 -0.00333 0.01167 -0.00961 -0.00897 -0.00334 0.03295 0.00232 -0.02874 -0.02489 -0.01153 -0.00149 -0.00104 -0.00068 0.00496 -0.02874 1.87149 -0.02426 -0.01665 0.05165 0.00520 0.01355 -0.00333 -0.02489 -0.02426 1.80261 0.06774 0.00512 0.03515 0.00025 0.01167 -0.01153 -0.01665 0.06774 1.82297 0.01364 0.00025 0.03164 -0.00961 -0.00149 0.05165 0.00512 0.01364 0.00190 0.00037 0.00070 -0.00897 -0.00104 0.00520 0.03515 0.00025 0.00037 0.00102 0.00009 -0.00334 -0.00068 0.01355 0.00025 0.03164 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23157449889637E+00 0.00000000000000E+00 3.73618004264253E-01 8.49455463673569E+00 -3.19706685829671E+00 2.72997634403882E-01 1.18705707891918E+01 -2.94837687593479E+00 -1.23211018167642E-01 8.49455463673569E+00 3.19706685829671E+00 2.72997634403882E-01 1.18705707891918E+01 2.94837687593479E+00 -1.23211018167642E-01 1.35687369575697E+01 0.00000000000000E+00 -2.57515655582021E-01 1.69510168777087E+01 0.00000000000000E+00 -7.35892642917422E-01 7.38749720855781E+00 -2.14973589615728E+00 3.35166814876124E+00 6.35369486133420E+00 0.00000000000000E+00 2.60868577002790E+00 7.38749720855781E+00 2.14973589615728E+00 3.35166814876124E+00 Reduced coordinates (xred) 1.57728513884610E-01 1.57728513884610E-01 1.24652838007750E-02 6.84875655025760E-01 1.44338388730008E-01 9.10821467634022E-03 8.28630794330812E-01 3.30140256858449E-01 -4.11077702710444E-03 1.44338388730008E-01 6.84875655025760E-01 9.10821467634022E-03 3.30140256858449E-01 8.28630794330812E-01 -4.11077702710444E-03 6.62270579353672E-01 6.62270579353672E-01 -8.59167838095444E-03 8.27354808582327E-01 8.27354808582327E-01 -2.45521108088252E-02 5.42304145307083E-01 1.78842129631319E-01 1.11824093602238E-01 3.10114728438653E-01 3.10114728438653E-01 8.70354428836402E-02 1.78842129631319E-01 5.42304145307083E-01 1.11824093602238E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.50204E-03 2.20139E-03 (free atoms) -7.35096918616836E-04 -0.00000000000000E+00 5.37582302733968E-04 1.91188786936601E-04 -2.19619653685363E-03 -6.60421295590602E-04 9.85225371589399E-04 -3.87256165660504E-04 -6.44271515657163E-04 1.91188786936601E-04 2.19619653685363E-03 -6.60421295590602E-04 9.85225371589399E-04 3.87256165660504E-04 -6.44271515657163E-04 1.20813894484601E-03 -0.00000000000000E+00 3.67162693741679E-04 -1.00192265320764E-03 -0.00000000000000E+00 -1.54790851716983E-03 -2.52681615844894E-03 6.50203744070214E-03 2.64499955597037E-03 3.22968462682435E-03 -0.00000000000000E+00 -2.03744996875103E-03 -2.52681615844894E-03 -6.50203744070214E-03 2.64499955597037E-03 Reduced forces (fred) 7.53040904879552E-03 7.53040904879552E-03 -1.61127841359503E-02 -1.49482026888196E-02 1.10310871773449E-02 1.97945983722273E-02 -1.23832198562925E-02 -7.80228185218882E-03 1.93105461320639E-02 1.10310871773449E-02 -1.49482026888196E-02 1.97945983722273E-02 -7.80228185218882E-03 -1.23832198562925E-02 1.93105461320639E-02 -1.23763006102503E-02 -1.23763006102503E-02 -1.10048511585051E-02 1.02637995383038E-02 1.02637995383038E-02 4.63949718443371E-02 6.43419792180795E-02 -1.25720458056804E-02 -7.92777341595739E-02 -3.30852241692921E-02 -3.30852241692921E-02 6.10678427606836E-02 -1.25720458056804E-02 6.43419792180795E-02 -7.92777341595739E-02 Scale of Primitive Cell (acell) [bohr] 1.18292190294515E+01 1.18292190294515E+01 2.99726833528671E+01 Real space primitive translations (rprimd) [bohr] 1.02441036795050E+01 -5.91460951472576E+00 0.00000000000000E+00 1.02441036795050E+01 5.91460951472576E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99726833528671E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63208216119204E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18289587837701E+01 1.18289587837701E+01 2.99726833528671E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.99777908439800E-05 0.00000000000000E+00 2.37572295977735E-06 0.00000000000000E+00 -6.21507243430115E-05 0.00000000000000E+00 2.37572295977735E-06 0.00000000000000E+00 -3.92717183356676E-05 Total energy (etotal) [Ha]= -7.66757148780435E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.20814E-04 Relative = 2.87984E-06 --- Iteration: ( 57/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677892836515 -7.668E+01 5.024E-02 7.933E-01 3.932E-02 4.184E-02 ETOT 2 -76.676114224123 1.779E-03 9.488E-06 1.120E-01 3.845E-02 7.066E-03 ETOT 3 -76.675944680500 1.695E-04 8.397E-06 1.220E-02 8.502E-03 3.715E-03 ETOT 4 -76.675921542985 2.314E-05 8.489E-07 2.906E-03 3.107E-03 2.929E-03 ETOT 5 -76.675920291623 1.251E-06 4.460E-07 4.083E-04 1.166E-03 2.432E-03 ETOT 6 -76.675921831421 -1.540E-06 2.439E-07 2.353E-04 3.826E-04 2.050E-03 ETOT 7 -76.675925539609 -3.708E-06 1.529E-07 8.990E-05 2.650E-04 2.017E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.650E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.28683140E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.38351005E-06 sigma(3 1)= 5.82203221E-07 sigma(3 3)= 2.29116572E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87761509 2 1.90363 0.88597895 3 1.20000 2.59155018 4 1.90363 0.88597895 5 1.20000 2.59155018 6 1.90363 0.90205302 7 1.20000 2.58929945 8 1.41465 4.66318891 9 1.50737 2.63641490 10 1.41465 4.66318891 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633163276960274 Compensation charge over fine fft grid = 1.632983720622260 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33790 0.04212 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00223 0.04212 38.77930 0.00000 -0.00014 0.00002 0.00000 0.02074 -0.04161 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01157 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01184 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01168 0.00000 0.00000 -0.01157 0.00000 0.00000 19.58911 0.00000 0.00000 -0.00098 0.02074 0.00000 -0.01184 0.00018 0.00000 19.50072 0.03827 0.00223 -0.04161 0.00000 0.00018 -0.01168 0.00000 0.03827 19.54207 Atom # 10 0.64710 -1.86431 0.00203 0.00191 0.00084 -0.01440 -0.01359 -0.00595 -1.86431 5.44090 -0.00550 -0.00518 -0.00228 0.03929 0.03702 0.01632 0.00203 -0.00550 -0.36451 -0.00077 -0.00154 1.26673 0.00418 0.00829 0.00191 -0.00518 -0.00077 -0.36333 0.00032 0.00418 1.26048 -0.00185 0.00084 -0.00228 -0.00154 0.00032 -0.36264 0.00829 -0.00185 1.25677 -0.01440 0.03929 1.26673 0.00418 0.00829 -1.86169 -0.02156 -0.04269 -0.01359 0.03702 0.00418 1.26048 -0.00185 -0.02156 -1.82989 0.01000 -0.00595 0.01632 0.00829 -0.00185 1.25677 -0.04269 0.01000 -1.81088 Augmentation waves occupancies Rhoij: Atom # 1 1.18271 -0.00147 0.00000 0.03270 -0.04652 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17800 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03270 -0.00001 0.00000 0.63787 0.23481 0.00000 -0.00060 -0.00036 -0.04652 0.00025 0.00000 0.23481 0.88604 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00444 0.03301 0.00272 -0.00201 0.01094 -0.00971 -0.00911 -0.00333 0.03301 0.00234 -0.02865 -0.02553 -0.01137 -0.00149 -0.00107 -0.00067 0.00272 -0.02865 1.87545 -0.02338 -0.01533 0.05171 0.00564 0.01347 -0.00201 -0.02553 -0.02338 1.80411 0.06840 0.00558 0.03535 0.00042 0.01094 -0.01137 -0.01533 0.06840 1.82018 0.01356 0.00041 0.03161 -0.00971 -0.00149 0.05171 0.00558 0.01356 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00564 0.03535 0.00041 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01347 0.00042 0.03161 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23109483049204E+00 5.55111512312578E-16 3.66954356234696E-01 8.49619358005043E+00 -3.20344996932965E+00 2.81794202166640E-01 1.18724824940483E+01 -2.94698972207538E+00 -1.17467520291021E-01 8.49619358005043E+00 3.20344996932965E+00 2.81794202166640E-01 1.18724824940483E+01 2.94698972207538E+00 -1.17467520291022E-01 1.35711941622712E+01 0.00000000000000E+00 -2.65773078676139E-01 1.69502803120610E+01 0.00000000000000E+00 -7.41457537024689E-01 7.37179055467877E+00 -2.14003961488816E+00 3.35941921188602E+00 6.35648191467376E+00 0.00000000000000E+00 2.58268184100268E+00 7.37179055467879E+00 2.14003961488816E+00 3.35941921188602E+00 Reduced coordinates (xred) 1.57738566638797E-01 1.57738566638797E-01 1.22455576910589E-02 6.85640715551595E-01 1.43909308517996E-01 9.40369585755920E-03 8.28782665434098E-01 3.30420929200232E-01 -3.91998424902016E-03 1.43909308517996E-01 6.85640715551595E-01 9.40369585755920E-03 3.30420929200232E-01 8.28782665434098E-01 -3.91998424902016E-03 6.62531069819287E-01 6.62531069819287E-01 -8.86905826940905E-03 8.27494413137714E-01 8.27494413137714E-01 -2.47430256402222E-02 5.40832576176607E-01 1.78933160615075E-01 1.12106481551867E-01 3.10316595051277E-01 3.10316595051277E-01 8.61861398953418E-02 1.78933160615076E-01 5.40832576176607E-01 1.12106481551867E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.01718E-03 7.22878E-04 (free atoms) -2.89579171555394E-04 -0.00000000000000E+00 -1.84213276804623E-04 1.38054823864258E-04 -8.15091605982545E-04 -1.03404145314392E-04 2.98993177642529E-04 -1.12523891416211E-04 3.79984553369415E-04 1.38054823864258E-04 8.15091605982545E-04 -1.03404145314392E-04 2.98993177642529E-04 1.12523891416211E-04 3.79984553369415E-04 3.38740087082893E-04 -0.00000000000000E+00 -4.21027601118443E-04 -4.44932408162841E-04 -0.00000000000000E+00 -4.47898788133320E-05 -1.00057105949089E-03 2.01718363048840E-03 3.79470944268932E-04 1.52281760860355E-03 -0.00000000000000E+00 -6.62071947911513E-04 -1.00057105949089E-03 -2.01718363048840E-03 3.79470944268932E-04 Reduced forces (fred) 2.96584970996140E-03 2.96584970996140E-03 5.52019484168375E-03 -6.23387368276093E-03 3.40597789787188E-03 3.09864217973077E-03 -3.72766098846041E-03 -2.39687362104549E-03 -1.13867404554887E-02 3.40597789787188E-03 -6.23387368276093E-03 3.09864217973077E-03 -2.39687362104549E-03 -3.72766098846041E-03 -1.13867404554887E-02 -3.46935238342898E-03 -3.46935238342898E-03 1.26166497454226E-02 4.55696674113096E-03 4.55696674113096E-03 1.34218804569243E-03 2.21761014453331E-02 -1.68054321407298E-03 -1.13713494784848E-02 -1.55965919045285E-02 -1.55965919045285E-02 1.98398628756867E-02 -1.68054321407298E-03 2.21761014453331E-02 -1.13713494784848E-02 Scale of Primitive Cell (acell) [bohr] 1.18267094273564E+01 1.18267094273564E+01 2.99663245637744E+01 Real space primitive translations (rprimd) [bohr] 1.02419303640906E+01 -5.91335471367818E+00 0.00000000000000E+00 1.02419303640906E+01 5.91335471367818E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663245637744E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62977098223963E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18264492368868E+01 1.18264492368868E+01 2.99663245637744E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.28683139853228E-05 0.00000000000000E+00 5.82203221327374E-07 0.00000000000000E+00 -4.38351005028129E-06 0.00000000000000E+00 5.82203221327374E-07 0.00000000000000E+00 2.29116571775927E-05 Total energy (etotal) [Ha]= -7.66759255396091E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.10662E-04 Relative =-2.74743E-06 --- Iteration: ( 58/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.684702964145 -7.668E+01 6.044E-03 3.889E+00 8.790E-02 8.890E-02 ETOT 2 -76.676316559918 8.386E-03 1.847E-04 5.118E-01 8.468E-02 1.357E-02 ETOT 3 -76.675553093972 7.635E-04 4.791E-05 6.320E-02 1.843E-02 6.436E-03 ETOT 4 -76.675444608685 1.085E-04 4.165E-06 1.390E-02 7.280E-03 5.839E-03 ETOT 5 -76.675440310437 4.298E-06 3.563E-06 1.888E-03 2.403E-03 6.819E-03 ETOT 6 -76.675447326518 -7.016E-06 3.382E-06 1.040E-03 8.313E-04 7.650E-03 ETOT 7 -76.675462984137 -1.566E-05 1.060E-06 3.709E-04 4.566E-04 7.730E-03 ETOT 8 -76.675476581954 -1.360E-05 6.000E-07 2.284E-04 2.198E-04 7.788E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.198E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.17324773E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.35710493E-06 sigma(3 1)= -3.24175304E-06 sigma(3 3)= 4.85784890E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88611389 2 1.90363 0.88529444 3 1.20000 2.59427392 4 1.90363 0.88529444 5 1.20000 2.59427392 6 1.90363 0.90518872 7 1.20000 2.58621574 8 1.41465 4.66327310 9 1.50737 2.65370626 10 1.41465 4.66327310 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635278675545942 Compensation charge over fine fft grid = 1.635147225868766 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33798 0.04246 0.00000 -0.00003 0.00014 0.00000 -0.00115 0.00220 0.04246 38.77008 0.00000 -0.00016 0.00003 0.00000 0.02432 -0.04136 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01114 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01145 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01126 0.00000 0.00000 -0.01114 0.00000 0.00000 19.57034 0.00000 0.00000 -0.00115 0.02432 0.00000 -0.01145 0.00018 0.00000 19.48033 0.03854 0.00220 -0.04136 0.00000 0.00018 -0.01126 0.00000 0.03854 19.52267 Atom # 10 0.64708 -1.86426 0.00201 0.00201 0.00081 -0.01430 -0.01426 -0.00574 -1.86426 5.44072 -0.00545 -0.00544 -0.00220 0.03896 0.03888 0.01571 0.00201 -0.00545 -0.36445 -0.00088 -0.00150 1.26640 0.00475 0.00806 0.00201 -0.00544 -0.00088 -0.36331 0.00029 0.00475 1.26035 -0.00165 0.00081 -0.00220 -0.00150 0.00029 -0.36261 0.00806 -0.00165 1.25662 -0.01430 0.03896 1.26640 0.00475 0.00806 -1.85983 -0.02450 -0.04150 -0.01426 0.03888 0.00475 1.26035 -0.00165 -0.02450 -1.82917 0.00900 -0.00574 0.01571 0.00806 -0.00165 1.25662 -0.04150 0.00900 -1.81010 Augmentation waves occupancies Rhoij: Atom # 1 1.18701 -0.00150 0.00000 0.03838 -0.04732 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19321 0.00000 0.00000 -0.00171 0.00000 0.00000 0.03838 -0.00001 0.00000 0.63904 0.23925 0.00000 -0.00060 -0.00036 -0.04732 0.00025 0.00000 0.23925 0.89434 0.00000 -0.00036 -0.00119 0.00000 0.00000 -0.00171 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 0.00023 -0.00000 0.00000 -0.00036 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00537 0.03303 -0.00189 0.00072 0.00948 -0.00986 -0.00941 -0.00325 0.03303 0.00236 -0.02829 -0.02691 -0.01089 -0.00150 -0.00113 -0.00064 -0.00189 -0.02829 1.88237 -0.02141 -0.01300 0.05166 0.00663 0.01319 0.00072 -0.02691 -0.02141 1.80664 0.06920 0.00662 0.03580 0.00077 0.00948 -0.01089 -0.01300 0.06920 1.81284 0.01330 0.00075 0.03144 -0.00986 -0.00150 0.05166 0.00662 0.01330 0.00190 0.00045 0.00067 -0.00941 -0.00113 0.00663 0.03580 0.00075 0.00045 0.00108 0.00011 -0.00325 -0.00064 0.01319 0.00077 0.03144 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23045821166156E+00 0.00000000000000E+00 3.51251869443330E-01 8.49986311133437E+00 -3.21763506955504E+00 3.01816027535316E-01 1.18765939130600E+01 -2.94402498288128E+00 -1.03721109190627E-01 8.49986311133437E+00 3.21763506955504E+00 3.01816027535316E-01 1.18765939130600E+01 2.94402498288128E+00 -1.03721109190627E-01 1.35763545327480E+01 0.00000000000000E+00 -2.84032782488744E-01 1.69482320886804E+01 0.00000000000000E+00 -7.54002946330893E-01 7.33645964361613E+00 -2.11923452943536E+00 3.37642876996474E+00 6.36396497154240E+00 0.00000000000000E+00 2.52338847000704E+00 7.33645964361613E+00 2.11923452943536E+00 3.37642876996474E+00 Reduced coordinates (xred) 1.57781998436148E-01 1.57781998436148E-01 1.17270912541097E-02 6.87343861073456E-01 1.42956548508526E-01 1.00765986027886E-02 8.29124243772163E-01 3.31028650608334E-01 -3.46289092890422E-03 1.42956548508526E-01 6.87343861073456E-01 1.00765986027886E-02 3.31028650608334E-01 8.29124243772163E-01 -3.46289092890422E-03 6.63096133521217E-01 6.63096133521217E-01 -9.48287724328137E-03 8.27785333751847E-01 8.27785333751847E-01 -2.51735638347016E-02 5.37602475183539E-01 1.79052059976365E-01 1.12727338251978E-01 3.10828695311042E-01 3.10828695311042E-01 8.42472579697260E-02 1.79052059976365E-01 5.37602475183539E-01 1.12727338251978E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.78793E-03 2.57966E-03 (free atoms) 7.65613113791613E-04 -0.00000000000000E+00 -3.60100571204468E-04 -2.30229113825147E-04 2.81233408884124E-03 1.79592079066021E-03 -1.21518284465367E-03 3.59264459960171E-04 -7.00096138214093E-05 -2.30229113825147E-04 -2.81233408884124E-03 1.79592079066021E-03 -1.21518284465367E-03 -3.59264459960171E-04 -7.00096138214093E-05 -1.80455185676188E-03 -0.00000000000000E+00 9.10078856306825E-04 9.68492201390640E-04 -0.00000000000000E+00 3.17784555079610E-04 2.32437354530443E-03 -7.78792552571884E-03 -3.56225652449461E-03 -1.68747663207161E-03 -0.00000000000000E+00 2.80492785512966E-03 2.32437354530443E-03 7.78792552571884E-03 -3.56225652449461E-03 Reduced forces (fred) -7.83765320162549E-03 -7.83765320162549E-03 1.07857947109309E-02 1.89793525636949E-02 -1.42655985316023E-02 -5.37917307388970E-02 1.45633956069502E-02 1.03164857362331E-02 2.09694008522001E-03 -1.42655985316023E-02 1.89793525636949E-02 -5.37917307388970E-02 1.03164857362331E-02 1.45633956069502E-02 2.09694008522001E-03 1.84733664861161E-02 1.84733664861161E-02 -2.72588396126443E-02 -9.91454543586191E-03 -9.91454543586191E-03 -9.51833806297129E-03 -6.98258480276274E-02 2.22361883654305E-02 1.06697324728921E-01 1.72748564382925E-02 1.72748564382925E-02 -8.40136851858036E-02 2.22361883654305E-02 -6.98258480276274E-02 1.06697324728921E-01 Scale of Primitive Cell (acell) [bohr] 1.18211243917308E+01 1.18211243917308E+01 2.99521732910739E+01 Real space primitive translations (rprimd) [bohr] 1.02370937232389E+01 -5.91056219586540E+00 0.00000000000000E+00 1.02370937232389E+01 5.91056219586540E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99521732910739E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62463105000620E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18208643241334E+01 1.18208643241334E+01 2.99521732910739E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.17324772637587E-05 0.00000000000000E+00 -3.24175303738812E-06 0.00000000000000E+00 4.35710493397010E-06 0.00000000000000E+00 -3.24175303738812E-06 0.00000000000000E+00 4.85784890024252E-05 Total energy (etotal) [Ha]= -7.66754765819535E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.48958E-04 Relative = 5.85528E-06 --- Iteration: ( 59/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679542405179 -7.668E+01 5.711E-05 1.403E+00 5.767E-02 5.999E-02 ETOT 2 -76.676182608223 3.360E-03 5.328E-06 1.256E-01 5.265E-02 1.054E-02 ETOT 3 -76.675969786112 2.128E-04 1.322E-05 2.755E-02 1.416E-02 6.318E-03 ETOT 4 -76.675912819016 5.697E-05 2.964E-06 2.347E-03 4.437E-03 3.248E-03 ETOT 5 -76.675913222617 -4.036E-07 4.636E-07 1.031E-03 8.075E-04 2.542E-03 ETOT 6 -76.675913597153 -3.745E-07 3.888E-07 3.904E-04 5.033E-04 2.039E-03 ETOT 7 -76.675916914571 -3.317E-06 1.590E-07 1.614E-04 2.471E-04 1.791E-03 ETOT 8 -76.675920625533 -3.711E-06 9.747E-08 1.054E-04 1.911E-04 1.600E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.911E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.88891197E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.94378653E-05 sigma(3 1)= -6.68544354E-07 sigma(3 3)= -3.21393837E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87937217 2 1.90363 0.88638308 3 1.20000 2.59353600 4 1.90363 0.88638308 5 1.20000 2.59353600 6 1.90363 0.90437210 7 1.20000 2.58877754 8 1.41465 4.66613675 9 1.50737 2.64450908 10 1.41465 4.66613675 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633594637986485 Compensation charge over fine fft grid = 1.633656111490987 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04071 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00222 0.04071 38.79045 0.00000 -0.00015 0.00003 0.00000 0.02166 -0.04161 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01366 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01394 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01377 0.00000 0.00000 -0.01366 0.00000 0.00000 19.65811 0.00000 0.00000 -0.00102 0.02166 0.00000 -0.01394 0.00018 0.00000 19.56924 0.03835 0.00222 -0.04161 0.00000 0.00018 -0.01377 0.00000 0.03835 19.61085 Atom # 10 0.64664 -1.86282 0.00202 0.00194 0.00083 -0.01438 -0.01380 -0.00587 -1.86282 5.43598 -0.00549 -0.00526 -0.00225 0.03921 0.03758 0.01610 0.00202 -0.00549 -0.36366 -0.00081 -0.00153 1.26217 0.00437 0.00821 0.00194 -0.00526 -0.00081 -0.36250 0.00031 0.00437 1.25598 -0.00179 0.00083 -0.00225 -0.00153 0.00031 -0.36180 0.00821 -0.00179 1.25227 -0.01438 0.03921 1.26217 0.00437 0.00821 -1.83757 -0.02257 -0.04228 -0.01380 0.03758 0.00437 1.25598 -0.00179 -0.02257 -1.80610 0.00969 -0.00587 0.01610 0.00821 -0.00179 1.25227 -0.04228 0.00969 -1.78710 Augmentation waves occupancies Rhoij: Atom # 1 1.18342 -0.00148 0.00000 0.03429 -0.04716 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18241 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03429 -0.00001 0.00000 0.63800 0.23613 0.00000 -0.00060 -0.00036 -0.04716 0.00025 0.00000 0.23613 0.88801 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00461 0.03302 0.00112 -0.00128 0.01040 -0.00977 -0.00921 -0.00330 0.03302 0.00234 -0.02855 -0.02595 -0.01121 -0.00150 -0.00109 -0.00066 0.00112 -0.02855 1.87789 -0.02275 -0.01433 0.05171 0.00598 0.01338 -0.00128 -0.02595 -0.02275 1.80491 0.06881 0.00594 0.03549 0.00053 0.01040 -0.01121 -0.01433 0.06881 1.81766 0.01348 0.00052 0.03154 -0.00977 -0.00150 0.05171 0.00594 0.01348 0.00190 0.00041 0.00068 -0.00921 -0.00109 0.00598 0.03549 0.00052 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01338 0.00053 0.03154 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23096413830505E+00 -5.55111512312578E-16 3.61528805837085E-01 8.49737894114344E+00 -3.20808137108616E+00 2.88423108290908E-01 1.18738359190909E+01 -2.94600294467104E+00 -1.12798550030910E-01 8.49737894114344E+00 3.20808137108616E+00 2.88423108290908E-01 1.18738359190909E+01 2.94600294467104E+00 -1.12798550030910E-01 1.35728623790705E+01 0.00000000000000E+00 -2.71659042039097E-01 1.69495844557192E+01 0.00000000000000E+00 -7.45514418662689E-01 7.35992710202679E+00 -2.13329603130477E+00 3.36500770299971E+00 6.35927585415315E+00 0.00000000000000E+00 2.56286551404930E+00 7.35992710202680E+00 2.13329603130477E+00 3.36500770299971E+00 Reduced coordinates (xred) 1.57756964293876E-01 1.57756964293876E-01 1.20663979685629E-02 6.86197965727343E-01 1.43598125363123E-01 9.62641967051522E-03 8.28895491308730E-01 3.30622367098721E-01 -3.76476831990850E-03 1.43598125363123E-01 6.86197965727343E-01 9.62641967051522E-03 3.30622367098721E-01 8.28895491308730E-01 -3.76476831990851E-03 6.62716599146157E-01 6.62716599146157E-01 -9.06690161358658E-03 8.27590426670491E-01 8.27590426670491E-01 -2.48823151064192E-02 5.39767993731952E-01 1.78952306053901E-01 1.12310613860106E-01 3.10501760748367E-01 3.10501760748367E-01 8.55382883275967E-02 1.78952306053902E-01 5.39767993731952E-01 1.12310613860106E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60031E-03 6.92870E-04 (free atoms) 2.30929017745268E-04 -0.00000000000000E+00 4.76054395703213E-04 -7.37062850286424E-05 6.20496932590755E-04 8.92862860425572E-04 -2.32302332117170E-04 -3.21135762323319E-05 -1.09586598014988E-03 -7.37062850286424E-05 -6.20496932590755E-04 8.92862860425572E-04 -2.32302332117170E-04 3.21135762323319E-05 -1.09586598014988E-03 -3.72265983796820E-04 -0.00000000000000E+00 1.60031233079179E-03 4.60874430842132E-05 -0.00000000000000E+00 -1.55171211114662E-03 2.73115692375328E-04 -1.36181735218778E-03 -2.38109512320703E-04 1.61035372508308E-04 -0.00000000000000E+00 3.57570648741636E-04 2.73115692375328E-04 1.36181735218778E-03 -2.38109512320703E-04 Reduced forces (fred) -2.36478743797029E-03 -2.36478743797029E-03 -1.42633599223627E-02 4.42341823184512E-03 -2.91386608775332E-03 -2.67516158962215E-02 2.18898147783690E-03 2.56871976010674E-03 3.28339178098780E-02 -2.91386608775332E-03 4.42341823184512E-03 -2.67516158962215E-02 2.56871976010674E-03 2.18898147783690E-03 3.28339178098780E-02 3.81212344235335E-03 3.81212344235335E-03 -4.79479466386626E-02 -4.71950244788807E-04 -4.71950244788807E-04 4.64918054258901E-02 -1.08484367971115E-02 5.25485167950478E-03 7.13414623585528E-03 -1.64905402402299E-03 -1.64905402402299E-03 -1.07133951638885E-02 5.25485167950478E-03 -1.08484367971115E-02 7.13414623585528E-03 Scale of Primitive Cell (acell) [bohr] 1.18248518795462E+01 1.18248518795462E+01 2.99616179392552E+01 Real space primitive translations (rprimd) [bohr] 1.02403217276870E+01 -5.91242593977310E+00 0.00000000000000E+00 1.02403217276870E+01 5.91242593977310E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99616179392552E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62806093408854E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18245917299432E+01 1.18245917299432E+01 2.99616179392552E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.88891196532575E-05 0.00000000000000E+00 -6.68544354028822E-07 0.00000000000000E+00 -6.94378653351828E-05 0.00000000000000E+00 -6.68544354028822E-07 0.00000000000000E+00 -3.21393836899224E-05 Total energy (etotal) [Ha]= -7.66759206255331E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.44044E-04 Relative =-5.79119E-06 --- Iteration: ( 60/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681487094175 -7.668E+01 9.328E-05 2.317E+00 7.648E-02 7.675E-02 ETOT 2 -76.676083808799 5.403E-03 1.181E-05 2.175E-01 7.023E-02 1.061E-02 ETOT 3 -76.675745983992 3.378E-04 2.449E-05 5.068E-02 1.848E-02 7.875E-03 ETOT 4 -76.675648219749 9.776E-05 5.037E-06 3.800E-03 5.952E-03 6.398E-03 ETOT 5 -76.675650526261 -2.307E-06 8.328E-07 1.566E-03 1.176E-03 6.958E-03 ETOT 6 -76.675650976713 -4.505E-07 1.122E-06 5.449E-04 5.407E-04 7.094E-03 ETOT 7 -76.675655040977 -4.064E-06 3.662E-07 2.126E-04 2.357E-04 7.144E-03 ETOT 8 -76.675659284020 -4.243E-06 2.780E-07 1.397E-04 1.757E-04 7.137E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.757E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.12691283E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.28221677E-05 sigma(3 1)= 2.61451082E-06 sigma(3 3)= -4.09742455E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87244708 2 1.90363 0.88882329 3 1.20000 2.59421675 4 1.90363 0.88882329 5 1.20000 2.59421675 6 1.90363 0.89846822 7 1.20000 2.58134357 8 1.41465 4.66241932 9 1.50737 2.62008426 10 1.41465 4.66241932 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631314168328625 Compensation charge over fine fft grid = 1.631382754342394 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04076 0.00000 -0.00002 0.00014 0.00000 -0.00087 0.00224 0.04076 38.79520 0.00000 -0.00013 0.00002 0.00000 0.01851 -0.04171 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01353 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.07301 -0.00003 0.00000 -0.01379 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01364 0.00000 0.00000 -0.01353 0.00000 0.00000 19.65786 0.00000 0.00000 -0.00087 0.01851 0.00000 -0.01379 0.00018 0.00000 19.57034 0.03816 0.00224 -0.04171 0.00000 0.00018 -0.01364 0.00000 0.03816 19.61116 Atom # 10 0.64674 -1.86312 0.00203 0.00186 0.00085 -0.01440 -0.01323 -0.00605 -1.86312 5.43699 -0.00550 -0.00504 -0.00232 0.03933 0.03601 0.01659 0.00203 -0.00550 -0.36383 -0.00071 -0.00156 1.26311 0.00386 0.00840 0.00186 -0.00504 -0.00071 -0.36265 0.00034 0.00386 1.25682 -0.00194 0.00085 -0.00232 -0.00156 0.00034 -0.36195 0.00840 -0.00194 1.25307 -0.01440 0.03933 1.26311 0.00386 0.00840 -1.84262 -0.01997 -0.04328 -0.01323 0.03601 0.00386 1.25682 -0.00194 -0.01997 -1.81065 0.01048 -0.00605 0.01659 0.00840 -0.00194 1.25307 -0.04328 0.01048 -1.79140 Augmentation waves occupancies Rhoij: Atom # 1 1.18007 -0.00146 0.00000 0.02930 -0.04617 0.00000 -0.00005 0.00023 -0.00146 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16947 0.00000 0.00000 -0.00166 0.00000 0.00000 0.02930 -0.00001 0.00000 0.63673 0.23253 0.00000 -0.00060 -0.00036 -0.04617 0.00025 0.00000 0.23253 0.88107 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00374 0.03294 0.00527 -0.00349 0.01182 -0.00959 -0.00894 -0.00335 0.03294 0.00232 -0.02873 -0.02479 -0.01160 -0.00149 -0.00104 -0.00068 0.00527 -0.02873 1.87097 -0.02439 -0.01700 0.05161 0.00512 0.01359 -0.00349 -0.02479 -0.02439 1.80213 0.06756 0.00503 0.03512 0.00023 0.01182 -0.01160 -0.01700 0.06756 1.82357 0.01367 0.00024 0.03167 -0.00959 -0.00149 0.05161 0.00503 0.01367 0.00190 0.00037 0.00070 -0.00894 -0.00104 0.00512 0.03512 0.00024 0.00037 0.00102 0.00009 -0.00335 -0.00068 0.01359 0.00023 0.03167 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23109252892382E+00 0.00000000000000E+00 3.76021523092291E-01 8.49429863699835E+00 -3.19638967712229E+00 2.71623546695933E-01 1.18702026402928E+01 -2.94854530034159E+00 -1.24852765654078E-01 8.49429863699835E+00 3.19638967712229E+00 2.71623546695933E-01 1.18702026402928E+01 2.94854530034159E+00 -1.24852765654078E-01 1.35683675941903E+01 0.00000000000000E+00 -2.57413934144346E-01 1.69511916290969E+01 0.00000000000000E+00 -7.35246179831409E-01 7.39085465436107E+00 -2.15067924676649E+00 3.35066794414047E+00 6.35209881726418E+00 0.00000000000000E+00 2.61386652764216E+00 7.39085465436107E+00 2.15067924676649E+00 3.35066794414047E+00 Reduced coordinates (xred) 1.57699721485744E-01 1.57699721485744E-01 1.25450550310850E-02 6.84783037618185E-01 1.44378317112524E-01 9.06206728012912E-03 8.28599383218048E-01 3.30097022778716E-01 -4.16541266849010E-03 1.44378317112524E-01 6.84783037618185E-01 9.06206728012912E-03 3.30097022778716E-01 8.28599383218048E-01 -4.16541266849010E-03 6.62230428706629E-01 6.62230428706629E-01 -8.58799768442063E-03 8.27335699869421E-01 8.27335699869421E-01 -2.45297229571515E-02 5.42529641104298E-01 1.78920277213305E-01 1.11786988692713E-01 3.10026471035829E-01 3.10026471035829E-01 8.72053789993657E-02 1.78920277213305E-01 5.42529641104298E-01 1.11786988692713E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.13710E-03 2.43455E-03 (free atoms) -8.35892759780290E-04 -0.00000000000000E+00 4.62128857238749E-04 2.11613447178559E-04 -2.43285214289797E-03 -7.61459785481902E-04 1.09353037029903E-03 -4.18715785842951E-04 -5.69045180681877E-04 2.11613447178559E-04 2.43285214289797E-03 -7.61459785481902E-04 1.09353037029903E-03 4.18715785842951E-04 -5.69045180681877E-04 1.35784486847421E-03 -0.00000000000000E+00 2.64501348087476E-04 -1.11687550365695E-03 -0.00000000000000E+00 -1.57588037323295E-03 -2.90575257287310E-03 7.13709677854719E-03 2.87775754509813E-03 3.79614090575405E-03 -0.00000000000000E+00 -2.24525498996199E-03 -2.90575257287310E-03 -7.13709677854719E-03 2.87775754509813E-03 Reduced forces (fred) 8.56325815182802E-03 8.56325815182802E-03 -1.38517046225173E-02 -1.65577136357056E-02 1.22219886150354E-02 2.28237554638826E-02 -1.36792358158998E-02 -8.72598961085469E-03 1.70563807825577E-02 1.22219886150354E-02 -1.65577136357056E-02 2.28237554638826E-02 -8.72598961085469E-03 -1.36792358158998E-02 1.70563807825577E-02 -1.39103682892718E-02 -1.39103682892718E-02 -7.92807999019314E-03 1.14417706689806E-02 1.14417706689806E-02 4.72349413124138E-02 7.19823757091169E-02 -1.24467256733609E-02 -8.62569970810677E-02 -3.88893601198682E-02 -3.88893601198682E-02 6.72985649695514E-02 -1.24467256733609E-02 7.19823757091169E-02 -8.62569970810677E-02 Scale of Primitive Cell (acell) [bohr] 1.18296141977864E+01 1.18296141977864E+01 2.99736846239860E+01 Real space primitive translations (rprimd) [bohr] 1.02444458952831E+01 -5.91480709889322E+00 0.00000000000000E+00 1.02444458952831E+01 5.91480709889322E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99736846239860E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63244617469222E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18293539434113E+01 1.18293539434113E+01 2.99736846239860E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.12691283292474E-05 0.00000000000000E+00 2.61451081804561E-06 0.00000000000000E+00 -6.28221677075975E-05 0.00000000000000E+00 2.61451081804561E-06 0.00000000000000E+00 -4.09742454999034E-05 Total energy (etotal) [Ha]= -7.66756592840203E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.61342E-04 Relative = 3.40840E-06 --- Iteration: ( 61/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678470657762 -7.668E+01 1.702E+01 1.031E+00 4.650E-02 4.941E-02 ETOT 2 -76.676151466364 2.319E-03 4.733E-01 1.389E-01 4.327E-02 7.855E-03 ETOT 3 -76.675940457551 2.110E-04 6.742E-02 1.584E-02 9.348E-03 4.133E-03 ETOT 4 -76.675909925305 3.053E-05 2.619E-02 3.544E-03 3.552E-03 3.162E-03 ETOT 5 -76.675908553160 1.372E-06 1.076E-01 5.427E-04 1.305E-03 2.578E-03 ETOT 6 -76.675910347210 -1.794E-06 8.255E-05 3.052E-04 4.312E-04 2.147E-03 ETOT 7 -76.675915031825 -4.685E-06 2.467E-04 1.145E-04 3.026E-04 2.120E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.026E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.66174672E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.41137272E-07 sigma(3 1)= 6.19113266E-07 sigma(3 3)= 2.63461962E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87753988 2 1.90363 0.88611247 3 1.20000 2.59153987 4 1.90363 0.88611247 5 1.20000 2.59153987 6 1.90363 0.90206965 7 1.20000 2.58933405 8 1.41465 4.66417391 9 1.50737 2.63624318 10 1.41465 4.66417391 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633154077303928 Compensation charge over fine fft grid = 1.632952722394764 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04221 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00223 0.04221 38.77859 0.00000 -0.00014 0.00002 0.00000 0.02068 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01145 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01172 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01156 0.00000 0.00000 -0.01145 0.00000 0.00000 19.58496 0.00000 0.00000 -0.00097 0.02068 0.00000 -0.01172 0.00018 0.00000 19.49661 0.03828 0.00223 -0.04158 0.00000 0.00018 -0.01156 0.00000 0.03828 19.53793 Atom # 10 0.64713 -1.86439 0.00203 0.00191 0.00084 -0.01440 -0.01358 -0.00596 -1.86439 5.44117 -0.00550 -0.00517 -0.00229 0.03929 0.03699 0.01634 0.00203 -0.00550 -0.36455 -0.00077 -0.00154 1.26698 0.00417 0.00829 0.00191 -0.00517 -0.00077 -0.36338 0.00032 0.00417 1.26072 -0.00185 0.00084 -0.00229 -0.00154 0.00032 -0.36268 0.00829 -0.00185 1.25702 -0.01440 0.03929 1.26698 0.00417 0.00829 -1.86299 -0.02152 -0.04272 -0.01358 0.03699 0.00417 1.26072 -0.00185 -0.02152 -1.83120 0.01000 -0.00596 0.01634 0.00829 -0.00185 1.25702 -0.04272 0.01000 -1.81219 Augmentation waves occupancies Rhoij: Atom # 1 1.18269 -0.00147 0.00000 0.03262 -0.04644 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17781 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03262 -0.00001 0.00000 0.63796 0.23484 0.00000 -0.00060 -0.00036 -0.04644 0.00025 0.00000 0.23484 0.88599 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00443 0.03301 0.00277 -0.00202 0.01097 -0.00971 -0.00910 -0.00333 0.03301 0.00234 -0.02864 -0.02551 -0.01138 -0.00149 -0.00107 -0.00067 0.00277 -0.02864 1.87537 -0.02340 -0.01540 0.05171 0.00563 0.01347 -0.00202 -0.02551 -0.02340 1.80403 0.06837 0.00557 0.03534 0.00041 0.01097 -0.01138 -0.01540 0.06837 1.82030 0.01357 0.00041 0.03162 -0.00971 -0.00149 0.05171 0.00557 0.01357 0.00190 0.00039 0.00069 -0.00910 -0.00107 0.00563 0.03534 0.00041 0.00039 0.00104 0.00010 -0.00333 -0.00067 0.01347 0.00041 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23092045722494E+00 -1.11022302462516E-16 3.67536702182028E-01 8.49613769823264E+00 -3.20339068456008E+00 2.81605723316041E-01 1.18723901068522E+01 -2.94698800246034E+00 -1.17854304574272E-01 8.49613769823265E+00 3.20339068456008E+00 2.81605723316041E-01 1.18723901068522E+01 2.94698800246034E+00 -1.17854304574272E-01 1.35711442501571E+01 0.00000000000000E+00 -2.66026254496983E-01 1.69503158488514E+01 0.00000000000000E+00 -7.41321357775571E-01 7.37240462649113E+00 -2.14016494065050E+00 3.35930982166225E+00 6.35613269326427E+00 0.00000000000000E+00 2.58362281836728E+00 7.37240462649113E+00 2.14016494065050E+00 3.35930982166225E+00 Reduced coordinates (xred) 1.57729404400710E-01 1.57729404400710E-01 1.22649405303329E-02 6.85630151278408E-01 1.43911000594868E-01 9.39736747096900E-03 8.28774596930341E-01 3.30415203721755E-01 -3.93287535167383E-03 1.43911000594868E-01 6.85630151278408E-01 9.39736747096900E-03 3.30415203721755E-01 8.28774596930341E-01 -3.93287535167383E-03 6.62525904909449E-01 6.62525904909449E-01 -8.87747039014554E-03 8.27492740424684E-01 8.27492740424684E-01 -2.47383793591311E-02 5.40870924057733E-01 1.78951805181636E-01 1.12102369480490E-01 3.10298268643094E-01 3.10298268643094E-01 8.62171860169538E-02 1.78951805181637E-01 5.40870924057733E-01 1.12102369480490E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.12011E-03 7.66988E-04 (free atoms) -3.12224813812828E-04 -0.00000000000000E+00 -2.51424859662564E-04 1.55321031720791E-04 -8.36584042444544E-04 -1.35049875170732E-04 3.17947640075948E-04 -1.22274251168716E-04 4.72693760210190E-04 1.55321031720791E-04 8.36584042444544E-04 -1.35049875170732E-04 3.17947640075948E-04 1.22274251168716E-04 4.72693760210190E-04 3.45912627042695E-04 -0.00000000000000E+00 -5.17310666204996E-04 -4.71959776474153E-04 -0.00000000000000E+00 4.14683147829526E-05 -1.07437089487434E-03 2.12010879881237E-03 3.64201030855143E-04 1.64047640939948E-03 -0.00000000000000E+00 -6.76422620704596E-04 -1.07437089487434E-03 -2.12010879881237E-03 3.64201030855143E-04 Reduced forces (fred) 3.19779796935749E-03 3.19779796935749E-03 7.53430997389843E-03 -6.53783230415220E-03 3.35624482063457E-03 4.04696505682920E-03 -3.97946499579934E-03 -2.53335700179104E-03 -1.41649529681789E-02 3.35624482063457E-03 -6.53783230415220E-03 4.04696505682920E-03 -2.53335700179104E-03 -3.97946499579934E-03 -1.41649529681789E-02 -3.54282762738827E-03 -3.54282762738827E-03 1.55019631599805E-02 4.83379907060242E-03 4.83379907060242E-03 -1.24265809709222E-03 2.35406841886396E-02 -1.53332978262159E-03 -1.09138112395040E-02 -1.68017143374817E-02 -1.68017143374817E-02 2.02699832649205E-02 -1.53332978262159E-03 2.35406841886396E-02 -1.09138112395040E-02 Scale of Primitive Cell (acell) [bohr] 1.18267581292559E+01 1.18267581292559E+01 2.99664479638577E+01 Real space primitive translations (rprimd) [bohr] 1.02419725399356E+01 -5.91337906462795E+00 0.00000000000000E+00 1.02419725399356E+01 5.91337906462795E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664479638577E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62981582416394E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18264979377149E+01 1.18264979377149E+01 2.99664479638577E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.66174672232589E-05 0.00000000000000E+00 6.19113265846160E-07 0.00000000000000E+00 -5.41137272137315E-07 0.00000000000000E+00 6.19113265846160E-07 0.00000000000000E+00 2.63461961524258E-05 Total energy (etotal) [Ha]= -7.66759150318252E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.55748E-04 Relative =-3.33544E-06 --- Iteration: ( 62/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.684427509410 -7.668E+01 2.414E-04 3.758E+00 8.891E-02 8.998E-02 ETOT 2 -76.676305376229 8.122E-03 3.982E-05 4.792E-01 8.235E-02 1.271E-02 ETOT 3 -76.675590619036 7.148E-04 3.900E-05 6.117E-02 1.769E-02 6.129E-03 ETOT 4 -76.675485139007 1.055E-04 4.386E-06 1.296E-02 7.140E-03 5.392E-03 ETOT 5 -76.675481940998 3.198E-06 1.060E-06 1.845E-03 2.333E-03 6.373E-03 ETOT 6 -76.675488753192 -6.812E-06 1.425E-06 1.007E-03 8.133E-04 7.186E-03 ETOT 7 -76.675504036350 -1.528E-05 5.141E-07 3.552E-04 4.503E-04 7.248E-03 ETOT 8 -76.675517258038 -1.322E-05 3.669E-07 2.186E-04 2.187E-04 7.301E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.187E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.07153182E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.86663406E-06 sigma(3 1)= -3.04176950E-06 sigma(3 3)= 4.72558977E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88485098 2 1.90363 0.88554279 3 1.20000 2.59368807 4 1.90363 0.88554279 5 1.20000 2.59368807 6 1.90363 0.90578167 7 1.20000 2.58730509 8 1.41465 4.66332768 9 1.50737 2.65228946 10 1.41465 4.66332768 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635217639348532 Compensation charge over fine fft grid = 1.635089212914958 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33798 0.04244 0.00000 -0.00003 0.00014 0.00000 -0.00115 0.00221 0.04244 38.77050 0.00000 -0.00016 0.00003 0.00000 0.02430 -0.04151 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01116 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01146 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01128 0.00000 0.00000 -0.01116 0.00000 0.00000 19.57127 0.00000 0.00000 -0.00115 0.02430 0.00000 -0.01146 0.00018 0.00000 19.48122 0.03849 0.00221 -0.04151 0.00000 0.00018 -0.01128 0.00000 0.03849 19.52357 Atom # 10 0.64709 -1.86427 0.00202 0.00200 0.00080 -0.01431 -0.01424 -0.00572 -1.86427 5.44076 -0.00546 -0.00543 -0.00219 0.03900 0.03882 0.01567 0.00202 -0.00546 -0.36446 -0.00088 -0.00150 1.26645 0.00474 0.00805 0.00200 -0.00543 -0.00088 -0.36331 0.00029 0.00474 1.26037 -0.00167 0.00080 -0.00219 -0.00150 0.00029 -0.36261 0.00805 -0.00167 1.25664 -0.01431 0.03900 1.26645 0.00474 0.00805 -1.86009 -0.02444 -0.04147 -0.01424 0.03882 0.00474 1.26037 -0.00167 -0.02444 -1.82928 0.00907 -0.00572 0.01567 0.00805 -0.00167 1.25664 -0.04147 0.00907 -1.81022 Augmentation waves occupancies Rhoij: Atom # 1 1.18691 -0.00150 0.00000 0.03827 -0.04749 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19281 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03827 -0.00001 0.00000 0.63861 0.23882 0.00000 -0.00060 -0.00036 -0.04749 0.00025 0.00000 0.23882 0.89389 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00535 0.03303 -0.00165 0.00060 0.00951 -0.00985 -0.00941 -0.00323 0.03303 0.00236 -0.02833 -0.02686 -0.01087 -0.00150 -0.00113 -0.00064 -0.00165 -0.02833 1.88199 -0.02153 -0.01299 0.05168 0.00661 0.01318 0.00060 -0.02686 -0.02153 1.80685 0.06918 0.00660 0.03579 0.00074 0.00951 -0.01087 -0.01299 0.06918 1.81295 0.01328 0.00073 0.03142 -0.00985 -0.00150 0.05168 0.00660 0.01328 0.00190 0.00045 0.00067 -0.00941 -0.00113 0.00661 0.03579 0.00073 0.00045 0.00107 0.00011 -0.00323 -0.00064 0.01318 0.00074 0.03142 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23091571271799E+00 -8.88178419700125E-16 3.50614772019738E-01 8.49971724489314E+00 -3.21675868112594E+00 3.01176416693049E-01 1.18764296235684E+01 -2.94416331999700E+00 -1.03557087364375E-01 8.49971724489314E+00 3.21675868112594E+00 3.01176416693048E-01 1.18764296235684E+01 2.94416331999700E+00 -1.03557087364375E-01 1.35760078488768E+01 0.00000000000000E+00 -2.82534610389982E-01 1.69481788532752E+01 -8.88178419700125E-16 -7.53218329894237E-01 7.33695766428281E+00 -2.12063952024253E+00 3.37558295402109E+00 6.36494219564166E+00 0.00000000000000E+00 2.52451824463694E+00 7.33695766428282E+00 2.12063952024253E+00 3.37558295402110E+00 Reduced coordinates (xred) 1.57802014054454E-01 1.57802014054454E-01 1.17056479520872E-02 6.87252453224800E-01 1.43021450150521E-01 1.00550957535853E-02 8.29115681787341E-01 3.31004037212368E-01 -3.45736376322062E-03 1.43021450150521E-01 6.87252453224801E-01 1.00550957535853E-02 3.31004037212367E-01 8.29115681787341E-01 -3.45736376322065E-03 6.63069411850926E-01 6.63069411850926E-01 -9.43271917624467E-03 8.27770513193628E-01 8.27770513193628E-01 -2.51469969448539E-02 5.37737715086592E-01 1.78954888127193E-01 1.12697435607798E-01 3.10871835454812E-01 3.10871835454812E-01 8.42837329702627E-02 1.78954888127195E-01 5.37737715086592E-01 1.12697435607799E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.30062E-03 2.42220E-03 (free atoms) 7.48918220191143E-04 -0.00000000000000E+00 -2.78345032614512E-04 -2.26931605194632E-04 2.57676428498341E-03 1.65464833424371E-03 -1.14295525858244E-03 3.49151579053531E-04 -7.37011959114810E-05 -2.26931605194632E-04 -2.57676428498341E-03 1.65464833424371E-03 -1.14295525858244E-03 -3.49151579053531E-04 -7.37011959114810E-05 -1.66993055198411E-03 -0.00000000000000E+00 8.40113001646200E-04 9.39093486348035E-04 -0.00000000000000E+00 3.04261972645770E-04 2.27757333952152E-03 -7.30061540101478E-03 -3.31904228981072E-03 -1.83345410604395E-03 -0.00000000000000E+00 2.61016036127953E-03 2.27757333952152E-03 7.30061540101478E-03 -3.31904228981072E-03 Reduced forces (fred) -7.66685919585720E-03 -7.66685919585720E-03 8.33716173187684E-03 1.75535048214419E-02 -1.29071960063805E-02 -4.95610453055061E-02 1.37644254295540E-02 9.63700024941969E-03 2.20754358134258E-03 -1.29071960063805E-02 1.75535048214419E-02 -4.95610453055061E-02 9.63700024941969E-03 1.37644254295540E-02 2.20754358134258E-03 1.70954879501458E-02 1.70954879501458E-02 -2.51635816956617E-02 -9.61372996071511E-03 -9.61372996071511E-03 -9.11344187097744E-03 -6.64674543833152E-02 1.98353024832237E-02 9.94139974590950E-02 1.87695186124829E-02 1.87695186124829E-02 -7.81811296351007E-02 1.98353024832237E-02 -6.64674543833152E-02 9.94139974590950E-02 Scale of Primitive Cell (acell) [bohr] 1.18212989078349E+01 1.18212989078349E+01 2.99526154771485E+01 Real space primitive translations (rprimd) [bohr] 1.02372448541850E+01 -5.91064945391746E+00 0.00000000000000E+00 1.02372448541850E+01 5.91064945391746E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99526154771485E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62479158443777E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18210388363981E+01 1.18210388363981E+01 2.99526154771485E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.07153182399243E-05 0.00000000000000E+00 -3.04176950244366E-06 0.00000000000000E+00 3.86663406377069E-06 0.00000000000000E+00 -3.04176950244366E-06 0.00000000000000E+00 4.72558976949700E-05 Total energy (etotal) [Ha]= -7.66755172580377E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.97774E-04 Relative = 5.18774E-06 --- Iteration: ( 63/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679047368374 -7.668E+01 5.002E-05 1.215E+00 5.476E-02 5.703E-02 ETOT 2 -76.676142400721 2.905E-03 4.625E-06 1.064E-01 4.984E-02 9.757E-03 ETOT 3 -76.675960673243 1.817E-04 1.134E-05 2.347E-02 1.303E-02 6.017E-03 ETOT 4 -76.675912400549 4.827E-05 2.706E-06 1.957E-03 4.055E-03 3.141E-03 ETOT 5 -76.675912927612 -5.271E-07 4.056E-07 8.842E-04 7.444E-04 2.477E-03 ETOT 6 -76.675913568512 -6.409E-07 3.628E-07 3.286E-04 4.775E-04 2.000E-03 ETOT 7 -76.675916690266 -3.122E-06 1.415E-07 1.377E-04 2.345E-04 1.765E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.345E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.99830313E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.06433995E-05 sigma(3 1)= -7.15928001E-07 sigma(3 3)= -3.30030007E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87982281 2 1.90363 0.88658090 3 1.20000 2.59348196 4 1.90363 0.88658090 5 1.20000 2.59348196 6 1.90363 0.90437567 7 1.20000 2.58876678 8 1.41465 4.66633981 9 1.50737 2.64427336 10 1.41465 4.66633981 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633577831002188 Compensation charge over fine fft grid = 1.633693396319762 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04068 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00222 0.04068 38.79063 0.00000 -0.00015 0.00003 0.00000 0.02172 -0.04159 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01370 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01398 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01381 0.00000 0.00000 -0.01370 0.00000 0.00000 19.65949 0.00000 0.00000 -0.00103 0.02172 0.00000 -0.01398 0.00018 0.00000 19.57058 0.03835 0.00222 -0.04159 0.00000 0.00018 -0.01381 0.00000 0.03835 19.61223 Atom # 10 0.64663 -1.86279 0.00202 0.00194 0.00082 -0.01438 -0.01381 -0.00586 -1.86279 5.43588 -0.00549 -0.00526 -0.00225 0.03921 0.03763 0.01607 0.00202 -0.00549 -0.36365 -0.00081 -0.00152 1.26207 0.00439 0.00820 0.00194 -0.00526 -0.00081 -0.36248 0.00031 0.00439 1.25587 -0.00178 0.00082 -0.00225 -0.00152 0.00031 -0.36178 0.00820 -0.00178 1.25216 -0.01438 0.03921 1.26207 0.00439 0.00820 -1.83704 -0.02264 -0.04224 -0.01381 0.03763 0.00439 1.25587 -0.00178 -0.02264 -1.80557 0.00967 -0.00586 0.01607 0.00820 -0.00178 1.25216 -0.04224 0.00967 -1.78657 Augmentation waves occupancies Rhoij: Atom # 1 1.18347 -0.00148 0.00000 0.03434 -0.04725 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18268 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03434 -0.00001 0.00000 0.63792 0.23614 0.00000 -0.00060 -0.00036 -0.04725 0.00025 0.00000 0.23614 0.88807 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00462 0.03302 0.00105 -0.00125 0.01038 -0.00977 -0.00921 -0.00330 0.03302 0.00234 -0.02854 -0.02598 -0.01119 -0.00150 -0.00109 -0.00066 0.00105 -0.02854 1.87796 -0.02273 -0.01426 0.05172 0.00600 0.01337 -0.00125 -0.02598 -0.02273 1.80500 0.06884 0.00596 0.03550 0.00054 0.01038 -0.01119 -0.01426 0.06884 1.81747 0.01347 0.00053 0.03153 -0.00977 -0.00150 0.05172 0.00596 0.01347 0.00190 0.00041 0.00068 -0.00921 -0.00109 0.00600 0.03550 0.00053 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01337 0.00054 0.03153 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23100675133407E+00 -3.33066907387547E-16 3.61035618928216E-01 8.49743552035488E+00 -3.20827699081094E+00 2.88851412731738E-01 1.18738792062999E+01 -2.94593986963864E+00 -1.12433529888793E-01 8.49743552035488E+00 3.20827699081094E+00 2.88851412731737E-01 1.18738792062999E+01 2.94593986963864E+00 -1.12433529888794E-01 1.35728987188796E+01 0.00000000000000E+00 -2.71966981195083E-01 1.69495050718950E+01 -8.88178419700125E-16 -7.45643305295584E-01 7.35911273336634E+00 -2.13307570573938E+00 3.36528996051213E+00 6.35970580921138E+00 0.00000000000000E+00 2.56155036498598E+00 7.35911273336635E+00 2.13307570573937E+00 3.36528996051213E+00 Reduced coordinates (xred) 1.57760694733781E-01 1.57760694733781E-01 1.20500633593661E-02 6.86224447627995E-01 1.43585846388369E-01 9.64081559374310E-03 8.28900939044212E-01 3.30633272388444E-01 -3.75262463825353E-03 1.43585846388369E-01 6.86224447627996E-01 9.64081559374308E-03 3.30633272388443E-01 8.28900939044212E-01 -3.75262463825354E-03 6.62725303980736E-01 6.62725303980736E-01 -9.07727432762769E-03 8.27595205250444E-01 8.27595205250444E-01 -2.48868770870095E-02 5.39715242571229E-01 1.78933046826943E-01 1.12321209101733E-01 3.10526001330510E-01 3.10526001330510E-01 8.54952879384057E-02 1.78933046826943E-01 5.39715242571229E-01 1.12321209101733E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.76498E-03 7.68863E-04 (free atoms) 2.68085114095528E-04 -0.00000000000000E+00 5.68676106100591E-04 -9.73961664408991E-05 7.18273781969274E-04 9.90741376544568E-04 -2.56352917387708E-04 -3.93690882271127E-05 -1.22750229593335E-03 -9.73961664408991E-05 -7.18273781969274E-04 9.90741376544568E-04 -2.56352917387708E-04 3.93690882271127E-05 -1.22750229593335E-03 -4.26855062629697E-04 -0.00000000000000E+00 1.76498480079035E-03 7.69805601861934E-05 -0.00000000000000E+00 -1.65148646269989E-03 3.70695732836044E-04 -1.48714725194105E-03 -3.37783330351135E-04 4.78960903331019E-05 -0.00000000000000E+00 4.66914055288778E-04 3.70695732836044E-04 1.48714725194105E-03 -3.37783330351135E-04 Reduced forces (fred) -2.74524910985113E-03 -2.74524910985113E-03 -1.70382780415949E-02 5.24405377922368E-03 -3.24933848048826E-03 -2.96839041763660E-02 2.39234451308878E-03 2.85787328166408E-03 3.67775702028688E-02 -3.24933848048826E-03 5.24405377922368E-03 -2.96839041763660E-02 2.85787328166408E-03 2.39234451308878E-03 3.67775702028688E-02 4.37108746105934E-03 4.37108746105934E-03 -5.28812472555963E-02 -7.88297459334816E-04 -7.88297459334816E-04 4.94806889748828E-02 -1.25885599090399E-02 4.99655216905669E-03 1.01204292541887E-02 -4.90466245378489E-04 -4.90466245378489E-04 -1.39893542390748E-02 4.99655216905669E-03 -1.25885599090399E-02 1.01204292541887E-02 Scale of Primitive Cell (acell) [bohr] 1.18247282205203E+01 1.18247282205203E+01 2.99613046140207E+01 Real space primitive translations (rprimd) [bohr] 1.02402146389706E+01 -5.91236411026017E+00 0.00000000000000E+00 1.02402146389706E+01 5.91236411026017E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99613046140207E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62794711335055E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18244680736378E+01 1.18244680736378E+01 2.99613046140207E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.99830312659495E-05 0.00000000000000E+00 -7.15928000516927E-07 0.00000000000000E+00 -7.06433994687362E-05 0.00000000000000E+00 -7.15928000516927E-07 0.00000000000000E+00 -3.30030007471105E-05 Total energy (etotal) [Ha]= -7.66759166902665E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.99432E-04 Relative =-5.20937E-06 --- Iteration: ( 64/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.686650710144 -7.669E+01 2.002E-04 4.511E+00 1.077E-01 1.081E-01 ETOT 2 -76.676220859642 1.043E-02 2.503E-05 4.208E-01 9.893E-02 1.465E-02 ETOT 3 -76.675556177300 6.647E-04 4.838E-05 9.938E-02 2.558E-02 1.093E-02 ETOT 4 -76.675355423562 2.008E-04 1.056E-05 7.392E-03 8.285E-03 9.073E-03 ETOT 5 -76.675351360015 4.064E-06 2.074E-06 3.070E-03 1.665E-03 9.862E-03 ETOT 6 -76.675343663716 7.696E-06 3.125E-06 1.053E-03 7.957E-04 1.004E-02 ETOT 7 -76.675343647286 1.643E-08 9.352E-07 4.118E-04 3.560E-04 1.009E-02 ETOT 8 -76.675346617133 -2.970E-06 9.070E-07 2.728E-04 2.552E-04 1.009E-02 At SCF step 8, forces are converged : for the second time, max diff in force= 2.552E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.55382260E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.39993663E-05 sigma(3 1)= 3.71796748E-06 sigma(3 3)= -5.65852788E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87103920 2 1.90363 0.88907969 3 1.20000 2.58486219 4 1.90363 0.88907969 5 1.20000 2.58486219 6 1.90363 0.89791350 7 1.20000 2.58193636 8 1.41465 4.66336138 9 1.50737 2.61714839 10 1.41465 4.66336138 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630252474458607 Compensation charge over fine fft grid = 1.630353205754272 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33767 0.04049 0.00000 -0.00002 0.00014 0.00000 -0.00081 0.00224 0.04049 38.79959 0.00000 -0.00012 0.00001 0.00000 0.01716 -0.04162 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01392 0.00000 0.00000 -0.00002 -0.00012 0.00000 0.07301 -0.00003 0.00000 -0.01416 0.00018 0.00014 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01402 0.00000 0.00000 -0.01392 0.00000 0.00000 19.67211 0.00000 0.00000 -0.00081 0.01716 0.00000 -0.01416 0.00018 0.00000 19.58514 0.03813 0.00224 -0.04162 0.00000 0.00018 -0.01402 0.00000 0.03813 19.62561 Atom # 10 0.64667 -1.86291 0.00202 0.00183 0.00086 -0.01438 -0.01301 -0.00613 -1.86291 5.43627 -0.00550 -0.00495 -0.00235 0.03930 0.03541 0.01681 0.00202 -0.00550 -0.36370 -0.00068 -0.00157 1.26240 0.00366 0.00848 0.00183 -0.00495 -0.00068 -0.36252 0.00035 0.00366 1.25614 -0.00200 0.00086 -0.00235 -0.00157 0.00035 -0.36182 0.00848 -0.00200 1.25237 -0.01438 0.03930 1.26240 0.00366 0.00848 -1.83897 -0.01896 -0.04369 -0.01301 0.03541 0.00366 1.25614 -0.00200 -0.01896 -1.80710 0.01074 -0.00613 0.01681 0.00848 -0.00200 1.25237 -0.04369 0.01074 -1.78767 Augmentation waves occupancies Rhoij: Atom # 1 1.17876 -0.00145 0.00000 0.02728 -0.04563 0.00000 -0.00005 0.00023 -0.00145 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16448 0.00000 0.00000 -0.00165 0.00000 0.00000 0.02728 -0.00001 0.00000 0.63641 0.23146 0.00000 -0.00060 -0.00036 -0.04563 0.00025 0.00000 0.23146 0.87837 0.00000 -0.00037 -0.00114 0.00000 0.00000 -0.00165 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00114 0.00000 0.00000 0.00000 Atom # 10 2.00337 0.03289 0.00675 -0.00429 0.01239 -0.00950 -0.00884 -0.00338 0.03289 0.00231 -0.02874 -0.02435 -0.01178 -0.00148 -0.00102 -0.00069 0.00675 -0.02874 1.86839 -0.02488 -0.01825 0.05152 0.00479 0.01367 -0.00429 -0.02435 -0.02488 1.80056 0.06694 0.00469 0.03499 0.00013 0.01239 -0.01178 -0.01825 0.06694 1.82566 0.01375 0.00014 0.03172 -0.00950 -0.00148 0.05152 0.00469 0.01375 0.00189 0.00035 0.00071 -0.00884 -0.00102 0.00479 0.03499 0.00014 0.00035 0.00101 0.00008 -0.00338 -0.00069 0.01367 0.00013 0.03172 0.00071 0.00008 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23060456691897E+00 2.44249065417534E-15 3.82472721283104E-01 8.49319008333728E+00 -3.19222729746589E+00 2.65307486506194E-01 1.18689421985962E+01 -2.94937082947396E+00 -1.30256727194199E-01 8.49319008333727E+00 3.19222729746589E+00 2.65307486506194E-01 1.18689421985962E+01 2.94937082947396E+00 -1.30256727194199E-01 1.35670458711862E+01 0.00000000000000E+00 -2.52924847695352E-01 1.69520459676390E+01 0.00000000000000E+00 -7.31477032094043E-01 7.40272661065233E+00 -2.15615362073719E+00 3.34572102361155E+00 6.34789777415914E+00 4.44089209850063E-16 2.63379347893686E+00 7.40272661065234E+00 2.15615362073718E+00 3.34572102361155E+00 Reduced coordinates (xred) 1.57653069637168E-01 1.57653069637168E-01 1.27584357159072E-02 6.84277954425898E-01 1.44655119811077E-01 8.85006517636774E-03 8.28487644119253E-01 3.29917931181069E-01 -4.34507348627760E-03 1.44655119811077E-01 6.84277954425897E-01 8.85006517636774E-03 3.29917931181069E-01 8.28487644119253E-01 -4.34507348627758E-03 6.62070019154536E-01 6.62070019154536E-01 -8.43700800269159E-03 8.27257569928300E-01 8.27257569928300E-01 -2.44004400113194E-02 5.43493118958681E-01 1.79011012809520E-01 1.11605780563658E-01 3.09776560117218E-01 3.09776560117218E-01 8.78574677881899E-02 1.79011012809521E-01 5.43493118958681E-01 1.11605780563658E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.00852E-02 3.44499E-03 (free atoms) -1.27654162347562E-03 -0.00000000000000E+00 5.41624228967548E-04 2.98567001217862E-04 -3.40259742621217E-03 -1.13469180060606E-03 1.54687857496332E-03 -5.87898734640800E-04 -6.49952001219399E-04 2.98567001217862E-04 3.40259742621217E-03 -1.13469180060606E-03 1.54687857496332E-03 5.87898734640800E-04 -6.49952001219399E-04 1.90823919323985E-03 -0.00000000000000E+00 1.43557620624155E-04 -1.56070178750828E-03 -0.00000000000000E+00 -1.98002650400426E-03 -4.19203602833582E-03 1.00851536692960E-02 3.99496505797568E-03 5.62218512205331E-03 -0.00000000000000E+00 -3.12579785788789E-03 -4.19203602833582E-03 -1.00851536692960E-02 3.99496505797568E-03 Reduced forces (fred) 1.30793558544521E-02 1.30793558544521E-02 -1.62368253741168E-02 -2.31877191371554E-02 1.70695260700264E-02 3.40158206271578E-02 -1.93270205746374E-02 -1.23713979861100E-02 1.94842781783853E-02 1.70695260700264E-02 -2.31877191371554E-02 3.40158206271578E-02 -1.23713979861100E-02 -1.93270205746374E-02 1.94842781783853E-02 -1.95516848058918E-02 -1.95516848058918E-02 -4.30357412488979E-03 1.59908409456499E-02 1.59908409456499E-02 5.93572865876471E-02 1.02611685866600E-01 -1.67090721782100E-02 -1.19761167526972E-01 -5.76045140547242E-02 -5.76045140547242E-02 9.37052503542176E-02 -1.67090721782100E-02 1.02611685866600E-01 -1.19761167526972E-01 Scale of Primitive Cell (acell) [bohr] 1.18313277077849E+01 1.18313277077849E+01 2.99780262878337E+01 Real space primitive translations (rprimd) [bohr] 1.02459297949418E+01 -5.91566385389247E+00 0.00000000000000E+00 1.02459297949418E+01 5.91566385389247E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99780262878337E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63402487396859E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18310674157121E+01 1.18310674157121E+01 2.99780262878337E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.55382260230172E-05 0.00000000000000E+00 3.71796748347699E-06 0.00000000000000E+00 -7.39993662713072E-05 0.00000000000000E+00 3.71796748347699E-06 0.00000000000000E+00 -5.65852788119390E-05 Total energy (etotal) [Ha]= -7.66753466171332E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.70073E-04 Relative = 7.43487E-06 --- Iteration: ( 65/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681987391071 -7.668E+01 1.376E-02 2.469E+00 7.397E-02 7.816E-02 ETOT 2 -76.676419175833 5.568E-03 3.470E-05 3.146E-01 6.706E-02 1.148E-02 ETOT 3 -76.675933679722 4.855E-04 2.367E-05 3.763E-02 1.387E-02 6.008E-03 ETOT 4 -76.675856865287 7.681E-05 3.548E-06 7.890E-03 5.496E-03 4.031E-03 ETOT 5 -76.675852474596 4.391E-06 2.507E-06 1.360E-03 2.007E-03 3.090E-03 ETOT 6 -76.675854300925 -1.826E-06 1.121E-06 7.405E-04 6.603E-04 2.430E-03 ETOT 7 -76.675862864656 -8.564E-06 5.587E-07 2.724E-04 4.715E-04 2.404E-03 ETOT 8 -76.675871894883 -9.030E-06 2.519E-07 1.719E-04 2.258E-04 2.363E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.258E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.84803719E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.15948305E-05 sigma(3 1)= 7.03628998E-07 sigma(3 3)= 3.73579403E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87747735 2 1.90363 0.88635340 3 1.20000 2.59025335 4 1.90363 0.88635340 5 1.20000 2.59025335 6 1.90363 0.90214429 7 1.20000 2.58930743 8 1.41465 4.66414843 9 1.50737 2.63436435 10 1.41465 4.66414843 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633090124217563 Compensation charge over fine fft grid = 1.632972855096497 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33794 0.04247 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04247 38.77638 0.00000 -0.00014 0.00002 0.00000 0.02056 -0.04153 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01106 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01133 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01117 0.00000 0.00000 -0.01106 0.00000 0.00000 19.57214 0.00000 0.00000 -0.00097 0.02056 0.00000 -0.01133 0.00018 0.00000 19.48385 0.03829 0.00222 -0.04153 0.00000 0.00018 -0.01117 0.00000 0.03829 19.52514 Atom # 10 0.64721 -1.86468 0.00203 0.00191 0.00084 -0.01440 -0.01356 -0.00597 -1.86468 5.44213 -0.00550 -0.00517 -0.00229 0.03929 0.03694 0.01637 0.00203 -0.00550 -0.36472 -0.00077 -0.00154 1.26785 0.00415 0.00831 0.00191 -0.00517 -0.00077 -0.36354 0.00033 0.00415 1.26159 -0.00185 0.00084 -0.00229 -0.00154 0.00033 -0.36284 0.00831 -0.00185 1.25789 -0.01440 0.03929 1.26785 0.00415 0.00831 -1.86759 -0.02141 -0.04278 -0.01356 0.03694 0.00415 1.26159 -0.00185 -0.02141 -1.83578 0.01002 -0.00597 0.01637 0.00831 -0.00185 1.25789 -0.04278 0.01002 -1.81678 Augmentation waves occupancies Rhoij: Atom # 1 1.18268 -0.00147 0.00000 0.03242 -0.04635 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17742 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03242 -0.00001 0.00000 0.63808 0.23478 0.00000 -0.00060 -0.00036 -0.04635 0.00025 0.00000 0.23478 0.88582 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00442 0.03301 0.00290 -0.00208 0.01102 -0.00970 -0.00909 -0.00334 0.03301 0.00233 -0.02865 -0.02548 -0.01141 -0.00149 -0.00107 -0.00067 0.00290 -0.02865 1.87525 -0.02342 -0.01551 0.05170 0.00560 0.01349 -0.00208 -0.02548 -0.02342 1.80393 0.06833 0.00553 0.03532 0.00040 0.01102 -0.01141 -0.01551 0.06833 1.82063 0.01358 0.00040 0.03163 -0.00970 -0.00149 0.05170 0.00553 0.01358 0.00190 0.00039 0.00069 -0.00909 -0.00107 0.00560 0.03532 0.00040 0.00039 0.00104 0.00010 -0.00334 -0.00067 0.01349 0.00040 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23075825526121E+00 3.33066907387547E-16 3.68344032020239E-01 8.49600327084070E+00 -3.20290791132472E+00 2.80928842132728E-01 1.18722665833474E+01 -2.94704022548482E+00 -1.18612798878218E-01 8.49600327084069E+00 3.20290791132472E+00 2.80928842132728E-01 1.18722665833474E+01 2.94704022548482E+00 -1.18612798878218E-01 1.35710551985121E+01 0.00000000000000E+00 -2.65683195161519E-01 1.69504616187304E+01 -8.88178419700125E-16 -7.40814558704868E-01 7.37363835201055E+00 -2.14058731447156E+00 3.35884903540818E+00 6.35552098541719E+00 2.22044604925031E-16 2.58587404054519E+00 7.37363835201056E+00 2.14058731447155E+00 3.35884903540818E+00 Reduced coordinates (xred) 1.57719449278506E-01 1.57719449278506E-01 1.22917229330226E-02 6.85573915475326E-01 1.43943399701844E-01 9.37465844756954E-03 8.28762280538066E-01 3.30400491336842E-01 -3.95813569212730E-03 1.43943399701844E-01 6.85573915475326E-01 9.37465844756953E-03 3.30400491336842E-01 8.28762280538066E-01 -3.95813569212730E-03 6.62513002497762E-01 6.62513002497762E-01 -8.86590778999274E-03 8.27489171363722E-01 8.27489171363722E-01 -2.47211479181760E-02 5.40959880956261E-01 1.78974009587304E-01 1.12085545381713E-01 3.10264399407049E-01 3.10264399407049E-01 8.62911964984158E-02 1.78974009587306E-01 5.40959880956261E-01 1.12085545381713E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36271E-03 8.68162E-04 (free atoms) -3.73696000803623E-04 -0.00000000000000E+00 -3.66152657894399E-04 1.94915794173038E-04 -9.38537246350402E-04 -2.75222801601670E-04 3.55582752324375E-04 -1.43967582490818E-04 6.82952660075919E-04 1.94915794173038E-04 9.38537246350402E-04 -2.75222801601670E-04 3.55582752324375E-04 1.43967582490818E-04 6.82952660075919E-04 3.87101025526189E-04 -0.00000000000000E+00 -7.67370830547962E-04 -5.35224667702267E-04 -0.00000000000000E+00 2.80306524964385E-04 -1.18062661604772E-03 2.36271396440263E-03 3.97394468884639E-04 1.78207578208031E-03 -0.00000000000000E+00 -7.57031691239801E-04 -1.18062661604772E-03 -2.36271396440263E-03 3.97394468884639E-04 Reduced forces (fred) 3.82743360149097E-03 3.82743360149097E-03 1.09724362547590E-02 -7.54634616010190E-03 3.55365018008140E-03 8.24755626190607E-03 -4.49326169396476E-03 -2.79056993083307E-03 -2.04659296228906E-02 3.55365018008140E-03 -7.54634616010190E-03 8.24755626190607E-03 -2.79056993083307E-03 -4.49326169396476E-03 -2.04659296228906E-02 -3.96472926947143E-03 -3.96472926947143E-03 2.29956750017020E-02 5.48182713517182E-03 5.48182713517182E-03 -8.39989936069716E-03 2.60639052329017E-02 -1.87970218358830E-03 -1.19086544473154E-02 -1.82522069116864E-02 -1.82522069116864E-02 2.26858437208361E-02 -1.87970218358830E-03 2.60639052329017E-02 -1.19086544473154E-02 Scale of Primitive Cell (acell) [bohr] 1.18269108480742E+01 1.18269108480742E+01 2.99668349203231E+01 Real space primitive translations (rprimd) [bohr] 1.02421047944323E+01 -5.91345542403712E+00 0.00000000000000E+00 1.02421047944323E+01 5.91345542403712E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99668349203231E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62995644131421E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18266506531734E+01 1.18266506531734E+01 2.99668349203231E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.84803718826643E-05 0.00000000000000E+00 7.03628997860390E-07 0.00000000000000E+00 1.15948305380960E-05 0.00000000000000E+00 7.03628997860390E-07 0.00000000000000E+00 3.73579402752079E-05 Total energy (etotal) [Ha]= -7.66758718948828E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.25278E-04 Relative =-6.85065E-06 --- Iteration: ( 66/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.684997186345 -7.668E+01 2.514E-04 4.024E+00 9.387E-02 9.505E-02 ETOT 2 -76.676352502626 8.645E-03 4.146E-05 5.019E-01 8.503E-02 1.273E-02 ETOT 3 -76.675605934670 7.466E-04 4.125E-05 6.600E-02 1.806E-02 6.034E-03 ETOT 4 -76.675492926287 1.130E-04 5.164E-06 1.364E-02 7.407E-03 5.077E-03 ETOT 5 -76.675490090668 2.836E-06 1.071E-06 1.966E-03 2.369E-03 6.090E-03 ETOT 6 -76.675497239438 -7.149E-06 1.669E-06 1.060E-03 8.377E-04 6.928E-03 ETOT 7 -76.675513094688 -1.586E-05 5.566E-07 3.696E-04 4.556E-04 6.979E-03 ETOT 8 -76.675526909818 -1.382E-05 4.394E-07 2.262E-04 2.217E-04 7.030E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.217E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.15278614E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.99989243E-06 sigma(3 1)= -2.94977109E-06 sigma(3 3)= 4.78978437E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88466055 2 1.90363 0.88584048 3 1.20000 2.59380666 4 1.90363 0.88584048 5 1.20000 2.59380666 6 1.90363 0.90585960 7 1.20000 2.58719174 8 1.41465 4.66301759 9 1.50737 2.65070249 10 1.41465 4.66301759 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635145662456649 Compensation charge over fine fft grid = 1.635016030294317 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33798 0.04247 0.00000 -0.00003 0.00014 0.00000 -0.00115 0.00222 0.04247 38.77037 0.00000 -0.00016 0.00003 0.00000 0.02438 -0.04165 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01112 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01142 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01124 0.00000 0.00000 -0.01112 0.00000 0.00000 19.57006 0.00000 0.00000 -0.00115 0.02438 0.00000 -0.01142 0.00018 0.00000 19.47995 0.03845 0.00222 -0.04165 0.00000 0.00018 -0.01124 0.00000 0.03845 19.52234 Atom # 10 0.64710 -1.86431 0.00202 0.00200 0.00080 -0.01432 -0.01424 -0.00570 -1.86431 5.44088 -0.00546 -0.00543 -0.00219 0.03902 0.03882 0.01562 0.00202 -0.00546 -0.36448 -0.00088 -0.00149 1.26656 0.00474 0.00804 0.00200 -0.00543 -0.00088 -0.36333 0.00029 0.00474 1.26046 -0.00167 0.00080 -0.00219 -0.00149 0.00029 -0.36263 0.00804 -0.00167 1.25673 -0.01432 0.03902 1.26656 0.00474 0.00804 -1.86066 -0.02445 -0.04140 -0.01424 0.03882 0.00474 1.26046 -0.00167 -0.02445 -1.82978 0.00910 -0.00570 0.01562 0.00804 -0.00167 1.25673 -0.04140 0.00910 -1.81070 Augmentation waves occupancies Rhoij: Atom # 1 1.18693 -0.00150 0.00000 0.03831 -0.04766 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19280 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03831 -0.00001 0.00000 0.63824 0.23855 0.00000 -0.00060 -0.00036 -0.04766 0.00025 0.00000 0.23855 0.89372 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00534 0.03302 -0.00151 0.00059 0.00951 -0.00985 -0.00941 -0.00322 0.03302 0.00236 -0.02835 -0.02686 -0.01083 -0.00150 -0.00113 -0.00064 -0.00151 -0.02835 1.88167 -0.02161 -0.01297 0.05170 0.00661 0.01316 0.00059 -0.02686 -0.02161 1.80703 0.06917 0.00660 0.03578 0.00073 0.00951 -0.01083 -0.01297 0.06917 1.81278 0.01326 0.00072 0.03140 -0.00985 -0.00150 0.05170 0.00660 0.01326 0.00190 0.00045 0.00067 -0.00941 -0.00113 0.00661 0.03578 0.00072 0.00045 0.00107 0.00011 -0.00322 -0.00064 0.01316 0.00073 0.03140 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23146066764787E+00 -2.99760216648792E-15 3.49582022550173E-01 8.49965044454943E+00 -3.21620102459604E+00 3.00918704840434E-01 1.18763914882132E+01 -2.94428443362017E+00 -1.03124732188561E-01 8.49965044454944E+00 3.21620102459604E+00 3.00918704840434E-01 1.18763914882132E+01 2.94428443362017E+00 -1.03124732188562E-01 1.35757795842627E+01 0.00000000000000E+00 -2.81244503178619E-01 1.69480326248715E+01 -8.88178419700125E-16 -7.52938155523989E-01 7.33654198469193E+00 -2.12153379052823E+00 3.37535922303347E+00 6.36600240516799E+00 2.22044604925031E-16 2.52409670409140E+00 7.33654198469195E+00 2.12153379052822E+00 3.37535922303347E+00 Reduced coordinates (xred) 1.57828317414839E-01 1.57828317414838E-01 1.16711453694991E-02 6.87200654209863E-01 1.43065077759554E-01 1.00464718493641E-02 8.29122420669544E-01 3.30991272998883E-01 -3.44292229841599E-03 1.43065077759554E-01 6.87200654209864E-01 1.00464718493641E-02 3.30991272998882E-01 8.29122420669544E-01 -3.44292229841603E-03 6.63056948466122E-01 6.63056948466122E-01 -9.38962895467286E-03 8.27761729998791E-01 8.27761729998791E-01 -2.51375931841625E-02 5.37791995553015E-01 1.78858582112889E-01 1.12689742678770E-01 3.10923000959133E-01 3.10923000959133E-01 8.42694923074773E-02 1.78858582112890E-01 5.37791995553015E-01 1.12689742678770E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.02977E-03 2.34717E-03 (free atoms) 7.28541327825832E-04 -0.00000000000000E+00 -2.18422015995085E-04 -2.37010081608449E-04 2.42485547309288E-03 1.59292203274793E-03 -1.10917753321999E-03 3.62240437000594E-04 -6.57523336473732E-05 -2.37010081608449E-04 -2.42485547309288E-03 1.59292203274793E-03 -1.10917753321999E-03 -3.62240437000594E-04 -6.57523336473732E-05 -1.58672895407971E-03 -0.00000000000000E+00 7.65037807807864E-04 9.51664859287394E-04 -0.00000000000000E+00 3.40915477924291E-04 2.27985907987956E-03 -7.02976817936631E-03 -3.25642496273865E-03 -1.96082016313574E-03 -0.00000000000000E+00 2.57097925753911E-03 2.27985907987956E-03 7.02976817936631E-03 -3.25642496273865E-03 Reduced forces (fred) -7.45827074693186E-03 -7.45827074693186E-03 6.54232362837285E-03 1.67588341441042E-02 -1.19061640459960E-02 -4.77122757315682E-02 1.34960249941780E-02 9.21386402160719E-03 1.96945827132895E-03 -1.19061640459960E-02 1.67588341441042E-02 -4.77122757315682E-02 9.21386402160719E-03 1.34960249941780E-02 1.96945827132895E-03 1.62437650268094E-02 1.62437650268094E-02 -2.29149287164009E-02 -9.74244550008975E-03 -9.74244550008975E-03 -1.02113304665785E-02 -6.48900997425317E-02 1.82110559240109E-02 9.75386381299019E-02 2.00734359248396E-02 2.00734359248396E-02 -7.70077057847186E-02 1.82110559240109E-02 -6.48900997425317E-02 9.75386381299019E-02 Scale of Primitive Cell (acell) [bohr] 1.18213223460853E+01 1.18213223460853E+01 2.99526748646074E+01 Real space primitive translations (rprimd) [bohr] 1.02372651517099E+01 -5.91066117304267E+00 0.00000000000000E+00 1.02372651517099E+01 5.91066117304267E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99526748646074E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62481314525152E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18210622741329E+01 1.18210622741329E+01 2.99526748646074E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.15278613743014E-05 0.00000000000000E+00 -2.94977109280642E-06 0.00000000000000E+00 4.99989243137402E-06 0.00000000000000E+00 -2.94977109280642E-06 0.00000000000000E+00 4.78978437037140E-05 Total energy (etotal) [Ha]= -7.66755269098184E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.44985E-04 Relative = 4.49928E-06 --- Iteration: ( 67/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678607233376 -7.668E+01 4.383E-05 1.052E+00 5.163E-02 5.391E-02 ETOT 2 -76.676103153684 2.504E-03 3.875E-06 9.020E-02 4.683E-02 9.243E-03 ETOT 3 -76.675947822491 1.553E-04 9.775E-06 2.014E-02 1.212E-02 5.960E-03 ETOT 4 -76.675906794705 4.103E-05 2.508E-06 1.665E-03 3.699E-03 3.063E-03 ETOT 5 -76.675907294915 -5.002E-07 3.594E-07 7.623E-04 6.883E-04 2.443E-03 ETOT 6 -76.675907960106 -6.652E-07 3.483E-07 2.783E-04 4.595E-04 1.984E-03 ETOT 7 -76.675910910715 -2.951E-06 1.264E-07 1.175E-04 2.246E-04 1.834E-03 At SCF step 7, 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)= -3.75096407E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.85431882E-05 sigma(3 1)= -8.60751457E-07 sigma(3 3)= -3.03937287E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88054226 2 1.90363 0.88628801 3 1.20000 2.59281944 4 1.90363 0.88628801 5 1.20000 2.59281944 6 1.90363 0.90460721 7 1.20000 2.58753412 8 1.41465 4.66566063 9 1.50737 2.64749065 10 1.41465 4.66566063 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633669053221539 Compensation charge over fine fft grid = 1.633778409933706 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04074 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00222 0.04074 38.78987 0.00000 -0.00015 0.00003 0.00000 0.02190 -0.04164 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01362 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01390 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01373 0.00000 0.00000 -0.01362 0.00000 0.00000 19.65667 0.00000 0.00000 -0.00103 0.02190 0.00000 -0.01390 0.00018 0.00000 19.56766 0.03835 0.00222 -0.04164 0.00000 0.00018 -0.01373 0.00000 0.03835 19.60937 Atom # 10 0.64665 -1.86283 0.00202 0.00195 0.00082 -0.01438 -0.01384 -0.00585 -1.86283 5.43602 -0.00549 -0.00527 -0.00224 0.03921 0.03771 0.01603 0.00202 -0.00549 -0.36367 -0.00082 -0.00152 1.26220 0.00441 0.00819 0.00195 -0.00527 -0.00082 -0.36250 0.00031 0.00441 1.25600 -0.00178 0.00082 -0.00224 -0.00152 0.00031 -0.36181 0.00819 -0.00178 1.25229 -0.01438 0.03921 1.26220 0.00441 0.00819 -1.83769 -0.02278 -0.04217 -0.01384 0.03771 0.00441 1.25600 -0.00178 -0.02278 -1.80624 0.00964 -0.00585 0.01603 0.00819 -0.00178 1.25229 -0.04217 0.00964 -1.78723 Augmentation waves occupancies Rhoij: Atom # 1 1.18369 -0.00148 0.00000 0.03461 -0.04735 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18339 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03461 -0.00001 0.00000 0.63785 0.23624 0.00000 -0.00060 -0.00036 -0.04735 0.00025 0.00000 0.23624 0.88838 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03301 0.00088 -0.00113 0.01030 -0.00978 -0.00923 -0.00329 0.03301 0.00234 -0.02854 -0.02604 -0.01115 -0.00150 -0.00110 -0.00066 0.00088 -0.02854 1.87819 -0.02266 -0.01414 0.05172 0.00605 0.01335 -0.00113 -0.02604 -0.02266 1.80519 0.06889 0.00601 0.03552 0.00055 0.01030 -0.01115 -0.01414 0.06889 1.81709 0.01345 0.00054 0.03152 -0.00978 -0.00150 0.05172 0.00601 0.01345 0.00190 0.00042 0.00068 -0.00923 -0.00110 0.00605 0.03552 0.00054 0.00042 0.00105 0.00010 -0.00329 -0.00066 0.01335 0.00055 0.03152 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23115545875418E+00 -1.33226762955019E-15 3.59962067027479E-01 8.49754194559730E+00 -3.20864485465071E+00 2.89614338250430E-01 1.18740429632094E+01 -2.94584938435875E+00 -1.11733040175825E-01 8.49754194559731E+00 3.20864485465072E+00 2.89614338250430E-01 1.18740429632093E+01 2.94584938435875E+00 -1.11733040175826E-01 1.35730284589945E+01 0.00000000000000E+00 -2.72277065414729E-01 1.69493566096624E+01 0.00000000000000E+00 -7.46043365566448E-01 7.35735763206122E+00 -2.13245616360158E+00 3.36599646081803E+00 6.36046006026356E+00 4.44089209850063E-16 2.55879808687137E+00 7.35735763206124E+00 2.13245616360158E+00 3.36599646081803E+00 Reduced coordinates (xred) 1.57771398551670E-01 1.57771398551670E-01 1.20144942577957E-02 6.86275729585748E-01 1.43563065930009E-01 9.66649022942595E-03 8.28919371175062E-01 3.30656135904049E-01 -3.72932620563053E-03 1.43563065930009E-01 6.86275729585749E-01 9.66649022942594E-03 3.30656135904049E-01 8.28919371175062E-01 -3.72932620563055E-03 6.62746101168046E-01 6.62746101168046E-01 -9.08782213072749E-03 8.27606016173696E-01 8.27606016173696E-01 -2.49007730333442E-02 5.39588927122368E-01 1.78903648101890E-01 1.12347241152973E-01 3.10569606430121E-01 3.10569606430121E-01 8.54052905503176E-02 1.78903648101891E-01 5.39588927122368E-01 1.12347241152973E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.83434E-03 8.39007E-04 (free atoms) 3.09753264116749E-04 -0.00000000000000E+00 5.74000097220605E-04 -1.15564632984459E-04 8.03192180347510E-04 1.04823559959175E-03 -3.18386481498450E-04 -6.61447483444238E-06 -1.20677454323512E-03 -1.15564632984459E-04 -8.03192180347510E-04 1.04823559959175E-03 -3.18386481498450E-04 6.61447483444238E-06 -1.20677454323512E-03 -4.81181990288452E-04 -0.00000000000000E+00 1.75928648939512E-03 1.40215936235846E-04 -0.00000000000000E+00 -1.59475162935187E-03 5.35402930100743E-04 -1.83433526589910E-03 -5.01382168584922E-04 -1.71690841299813E-04 -0.00000000000000E+00 5.81307267192734E-04 5.35402930100743E-04 1.83433526589910E-03 -5.01382168584922E-04 Reduced forces (fred) -3.17187069204427E-03 -3.17187069204427E-03 -1.71974164734763E-02 5.93204181614393E-03 -3.56528017154606E-03 -3.14058207582065E-02 3.22116843164649E-03 3.29938109210216E-03 3.61557506873164E-02 -3.56528017154606E-03 5.93204181614393E-03 -3.14058207582065E-02 3.29938109210216E-03 3.22116843164649E-03 3.61557506873164E-02 4.92729933577138E-03 4.92729933577138E-03 -5.27093681704728E-02 -1.43580995012986E-03 -1.43580995012986E-03 4.77797966838648E-02 -1.63275426097052E-02 5.36250004743470E-03 1.50217360716156E-02 1.75811270032668E-03 1.75811270032668E-03 -1.74163440413664E-02 5.36250004743470E-03 -1.63275426097052E-02 1.50217360716156E-02 Scale of Primitive Cell (acell) [bohr] 1.18244701829404E+01 1.18244701829404E+01 2.99606508025849E+01 Real space primitive translations (rprimd) [bohr] 1.02399911784263E+01 -5.91223509147018E+00 0.00000000000000E+00 1.02399911784263E+01 5.91223509147018E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99606508025849E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62770961285642E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18242100417347E+01 1.18242100417347E+01 2.99606508025849E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.75096406535811E-05 0.00000000000000E+00 -8.60751457012176E-07 0.00000000000000E+00 -6.85431882138334E-05 0.00000000000000E+00 -8.60751457012176E-07 0.00000000000000E+00 -3.03937287235713E-05 Total energy (etotal) [Ha]= -7.66759109107150E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.84001E-04 Relative =-5.00812E-06 --- Iteration: ( 68/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.694678945188 -7.669E+01 5.094E-04 7.923E+00 1.437E-01 1.443E-01 ETOT 2 -76.676494226737 1.818E-02 4.873E-05 7.253E-01 1.322E-01 1.928E-02 ETOT 3 -76.675333140930 1.161E-03 8.481E-05 1.733E-01 3.347E-02 1.419E-02 ETOT 4 -76.674971243134 3.619E-04 2.087E-05 1.281E-02 1.087E-02 1.183E-02 ETOT 5 -76.674951942230 1.930E-05 4.609E-06 5.449E-03 2.247E-03 1.289E-02 ETOT 6 -76.674926595022 2.535E-05 7.588E-06 1.831E-03 1.100E-03 1.310E-02 ETOT 7 -76.674914617873 1.198E-05 2.493E-06 7.164E-04 5.016E-04 1.315E-02 ETOT 8 -76.674911158313 3.460E-06 2.605E-06 4.766E-04 3.529E-04 1.314E-02 ETOT 9 -76.674911788397 -6.301E-07 1.400E-06 2.499E-04 6.313E-04 1.320E-02 ETOT 10 -76.674915771114 -3.983E-06 1.185E-06 1.754E-04 1.841E-04 1.325E-02 ETOT 11 -76.674924218844 -8.448E-06 8.655E-07 1.100E-04 2.845E-04 1.325E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.845E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66350971E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.20354627E-05 sigma(3 1)= 4.85576795E-06 sigma(3 3)= -4.14340617E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86890126 2 1.90363 0.88992017 3 1.20000 2.58117644 4 1.90363 0.88992017 5 1.20000 2.58117644 6 1.90363 0.89793378 7 1.20000 2.58327115 8 1.41465 4.66416613 9 1.50737 2.60457640 10 1.41465 4.66416613 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629304423051829 Compensation charge over fine fft grid = 1.629327861202835 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04097 0.00000 -0.00002 0.00015 0.00000 -0.00074 0.00224 0.04097 38.79709 0.00000 -0.00012 0.00000 0.00000 0.01581 -0.04149 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01319 0.00000 0.00000 -0.00002 -0.00012 0.00000 0.07300 -0.00003 0.00000 -0.01343 0.00018 0.00015 0.00000 0.00000 -0.00003 0.07297 0.00000 0.00018 -0.01330 0.00000 0.00000 -0.01319 0.00000 0.00000 19.64924 0.00000 0.00000 -0.00074 0.01581 0.00000 -0.01343 0.00018 0.00000 19.56285 0.03811 0.00224 -0.04149 0.00000 0.00018 -0.01330 0.00000 0.03811 19.60293 Atom # 10 0.64683 -1.86341 0.00202 0.00180 0.00087 -0.01435 -0.01279 -0.00622 -1.86341 5.43794 -0.00549 -0.00487 -0.00239 0.03924 0.03479 0.01707 0.00202 -0.00549 -0.36397 -0.00064 -0.00159 1.26388 0.00345 0.00856 0.00180 -0.00487 -0.00064 -0.36280 0.00036 0.00345 1.25767 -0.00204 0.00087 -0.00239 -0.00159 0.00036 -0.36210 0.00856 -0.00204 1.25385 -0.01435 0.03924 1.26388 0.00345 0.00856 -1.84680 -0.01784 -0.04412 -0.01279 0.03479 0.00345 1.25767 -0.00204 -0.01784 -1.81519 0.01098 -0.00622 0.01707 0.00856 -0.00204 1.25385 -0.04412 0.01098 -1.79553 Augmentation waves occupancies Rhoij: Atom # 1 1.17778 -0.00144 0.00000 0.02524 -0.04481 0.00000 -0.00004 0.00023 -0.00144 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.15953 0.00000 0.00000 -0.00164 0.00000 0.00000 0.02524 -0.00000 0.00000 0.63633 0.23045 0.00000 -0.00060 -0.00036 -0.04481 0.00025 0.00000 0.23045 0.87580 0.00000 -0.00037 -0.00113 0.00000 0.00000 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00113 0.00000 0.00000 0.00000 Atom # 10 2.00301 0.03283 0.00833 -0.00505 0.01305 -0.00941 -0.00873 -0.00341 0.03283 0.00230 -0.02874 -0.02391 -0.01199 -0.00147 -0.00099 -0.00070 0.00833 -0.02874 1.86560 -0.02537 -0.01980 0.05138 0.00444 0.01376 -0.00505 -0.02391 -0.02537 1.79888 0.06608 0.00432 0.03485 0.00002 0.01305 -0.01199 -0.01980 0.06608 1.82797 0.01384 0.00003 0.03179 -0.00941 -0.00147 0.05138 0.00432 0.01384 0.00188 0.00033 0.00072 -0.00873 -0.00099 0.00444 0.03485 0.00003 0.00033 0.00100 0.00008 -0.00341 -0.00070 0.01376 0.00002 0.03179 0.00072 0.00008 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22966207509490E+00 0.00000000000000E+00 3.90209635233868E-01 8.49194350693609E+00 -3.18803942373852E+00 2.58633643297415E-01 1.18675433449819E+01 -2.95019207956543E+00 -1.36417425149188E-01 8.49194350693609E+00 3.18803942373852E+00 2.58633643297415E-01 1.18675433449819E+01 2.95019207956543E+00 -1.36417425149188E-01 1.35656837174510E+01 0.00000000000000E+00 -2.49006639867997E-01 1.69530156993444E+01 0.00000000000000E+00 -7.27517195118888E-01 7.41586435293998E+00 -2.16159177066822E+00 3.34055371788524E+00 6.34294741291909E+00 0.00000000000000E+00 2.65556463539286E+00 7.41586435293998E+00 2.16159177066822E+00 3.34055371788524E+00 Reduced coordinates (xred) 1.57582853318873E-01 1.57582853318873E-01 1.30145213578706E-02 6.83758053000308E-01 1.44925974573287E-01 8.62611471021398E-03 8.28361461873668E-01 3.29729569760166E-01 -4.54988122506445E-03 1.44925974573287E-01 6.83758053000308E-01 8.62611471021398E-03 3.29729569760166E-01 8.28361461873668E-01 -4.54988122506445E-03 6.61901802018867E-01 6.61901802018867E-01 -8.30502873377631E-03 8.27177743102996E-01 8.27177743102996E-01 -2.42646188590863E-02 5.44510179524404E-01 1.79164952665805E-01 1.11416284435096E-01 3.09487410304369E-01 3.09487410304369E-01 8.85700903920852E-02 1.79164952665805E-01 5.44510179524404E-01 1.11416284435096E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.32532E-02 4.55582E-03 (free atoms) -1.90177066365945E-03 -0.00000000000000E+00 5.02450316147849E-05 5.95116907705280E-04 -4.59309978807097E-03 -1.86350674614808E-03 2.06158786822986E-03 -7.22859300399259E-04 1.73174426390737E-04 5.95116907705280E-04 4.59309978807097E-03 -1.86350674614808E-03 2.06158786822986E-03 7.22859300399259E-04 1.73174426390737E-04 2.40180024347758E-03 -0.00000000000000E+00 -9.69270807848250E-04 -2.10676890326669E-03 -0.00000000000000E+00 -1.51440469872345E-03 -5.77796135408508E-03 1.32532111960410E-02 4.97146898194385E-03 7.84925247974843E-03 -0.00000000000000E+00 -4.12884284941610E-03 -5.77796135408508E-03 -1.32532111960410E-02 4.97146898194385E-03 Reduced forces (fred) 1.94884039049614E-02 1.94884039049614E-02 -1.50647841127576E-03 -3.32738743562791E-02 2.10769476819396E-02 5.58728413957799E-02 -2.54029814172143E-02 -1.68492815179200E-02 -5.19222550684877E-03 2.10769476819396E-02 -3.32738743562791E-02 5.58728413957799E-02 -1.68492815179200E-02 -2.54029814172143E-02 -5.19222550684877E-03 -2.46124593981578E-02 -2.46124593981578E-02 2.90612922268226E-02 2.15891243386148E-02 2.15891243386148E-02 4.54058423537766E-02 1.37623280319454E-01 -1.92039075029725E-02 -1.49057736714045E-01 -8.04352520524261E-02 -8.04352520524261E-02 1.23793585480905E-01 -1.92039075029725E-02 1.37623280319454E-01 -1.49057736714045E-01 Scale of Primitive Cell (acell) [bohr] 1.18331463599760E+01 1.18331463599760E+01 2.99826343592641E+01 Real space primitive translations (rprimd) [bohr] 1.02475047477392E+01 -5.91657317998802E+00 0.00000000000000E+00 1.02475047477392E+01 5.91657317998802E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99826343592641E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63570094365949E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18328860278924E+01 1.18328860278924E+01 2.99826343592641E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.66350970678941E-05 0.00000000000000E+00 4.85576794803142E-06 0.00000000000000E+00 -5.20354626776831E-05 0.00000000000000E+00 4.85576794803142E-06 0.00000000000000E+00 -4.14340617038889E-05 Total energy (etotal) [Ha]= -7.66749242188436E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.86692E-04 Relative = 1.28684E-05 --- Iteration: ( 69/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.689056150166 -7.669E+01 8.737E-02 5.415E+00 1.123E-01 1.181E-01 ETOT 2 -76.676978167876 1.208E-02 7.546E-04 6.455E-01 1.017E-01 1.636E-02 ETOT 3 -76.675969812304 1.008E-03 6.262E-05 8.218E-02 1.982E-02 8.368E-03 ETOT 4 -76.675800977204 1.688E-04 4.825E-05 1.628E-02 8.150E-03 4.622E-03 ETOT 5 -76.675789491235 1.149E-05 7.238E-05 2.984E-03 2.914E-03 2.949E-03 ETOT 6 -76.675788228936 1.262E-06 1.011E-05 1.564E-03 9.717E-04 1.995E-03 ETOT 7 -76.675800570482 -1.234E-05 1.209E-05 5.586E-04 6.309E-04 1.956E-03 ETOT 8 -76.675815261019 -1.469E-05 1.069E-06 3.533E-04 3.069E-04 1.899E-03 ETOT 9 -76.675849729277 -3.447E-05 1.011E-06 1.899E-04 5.254E-04 1.841E-03 ETOT 10 -76.675861314723 -1.159E-05 4.131E-07 1.514E-04 9.688E-05 1.812E-03 ETOT 11 -76.675888138877 -2.682E-05 1.759E-07 9.477E-05 2.194E-04 1.820E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.194E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.90273808E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.68646201E-06 sigma(3 1)= 5.02459407E-07 sigma(3 3)= 2.91824038E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87755120 2 1.90363 0.88593628 3 1.20000 2.59143497 4 1.90363 0.88593628 5 1.20000 2.59143497 6 1.90363 0.90208615 7 1.20000 2.58919151 8 1.41465 4.66407919 9 1.50737 2.63689046 10 1.41465 4.66407919 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633136068652797 Compensation charge over fine fft grid = 1.633085303562655 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04225 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04225 38.77819 0.00000 -0.00014 0.00002 0.00000 0.02062 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01139 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01166 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01150 0.00000 0.00000 -0.01139 0.00000 0.00000 19.58296 0.00000 0.00000 -0.00097 0.02062 0.00000 -0.01166 0.00018 0.00000 19.49463 0.03830 0.00222 -0.04150 0.00000 0.00018 -0.01150 0.00000 0.03830 19.53595 Atom # 10 0.64715 -1.86447 0.00203 0.00191 0.00084 -0.01440 -0.01360 -0.00596 -1.86447 5.44141 -0.00550 -0.00518 -0.00229 0.03928 0.03702 0.01634 0.00203 -0.00550 -0.36459 -0.00077 -0.00154 1.26718 0.00418 0.00829 0.00191 -0.00518 -0.00077 -0.36341 0.00032 0.00418 1.26093 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36272 0.00829 -0.00184 1.25723 -0.01440 0.03928 1.26718 0.00418 0.00829 -1.86406 -0.02156 -0.04272 -0.01360 0.03702 0.00418 1.26093 -0.00184 -0.02156 -1.83230 0.00998 -0.00596 0.01634 0.00829 -0.00184 1.25723 -0.04272 0.00998 -1.81330 Augmentation waves occupancies Rhoij: Atom # 1 1.18269 -0.00147 0.00000 0.03259 -0.04647 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17795 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03259 -0.00001 0.00000 0.63807 0.23499 0.00000 -0.00060 -0.00036 -0.04647 0.00025 0.00000 0.23499 0.88601 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00442 0.03301 0.00264 -0.00198 0.01094 -0.00971 -0.00911 -0.00333 0.03301 0.00234 -0.02864 -0.02554 -0.01139 -0.00149 -0.00107 -0.00067 0.00264 -0.02864 1.87564 -0.02332 -0.01533 0.05170 0.00565 0.01348 -0.00198 -0.02554 -0.02332 1.80402 0.06843 0.00559 0.03534 0.00042 0.01094 -0.01139 -0.01533 0.06843 1.82025 0.01357 0.00042 0.03162 -0.00971 -0.00149 0.05170 0.00559 0.01357 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00565 0.03534 0.00042 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01348 0.00042 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23064146661474E+00 -5.55111512312578E-16 3.67636954276486E-01 8.49615767418666E+00 -3.20354419211987E+00 2.81880832680460E-01 1.18724429546164E+01 -2.94688307671649E+00 -1.18040618672779E-01 8.49615767418666E+00 3.20354419211987E+00 2.81880832680460E-01 1.18724429546164E+01 2.94688307671649E+00 -1.18040618672779E-01 1.35712526023895E+01 0.00000000000000E+00 -2.66630066859524E-01 1.69503540546751E+01 -8.88178419700125E-16 -7.41360471420618E-01 7.37189321273336E+00 -2.13956063883662E+00 3.35973823999085E+00 6.35594992659946E+00 6.66133814775094E-16 2.58301892606790E+00 7.37189321273338E+00 2.13956063883662E+00 3.35973823999085E+00 Reduced coordinates (xred) 1.57717751782304E-01 1.57717751782304E-01 1.22684390429749E-02 6.85652658884060E-01 1.43900791109148E-01 9.40666538794793E-03 8.28778643050713E-01 3.30430777317352E-01 -3.93914191143284E-03 1.43900791109148E-01 6.85652658884061E-01 9.40666538794793E-03 3.30430777317352E-01 8.28778643050713E-01 -3.93914191143285E-03 6.62539458939553E-01 6.62539458939553E-01 -8.89773099314243E-03 8.27504927750070E-01 8.27504927750070E-01 -2.47399932098629E-02 5.40801607215565E-01 1.78980167337001E-01 1.12118064623831E-01 3.10293216756915E-01 3.10293216756915E-01 8.61981089569191E-02 1.78980167337002E-01 5.40801607215566E-01 1.12118064623831E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82021E-03 6.57442E-04 (free atoms) -2.11666041980855E-04 -0.00000000000000E+00 -1.31351514694766E-04 6.78395191190065E-05 -6.63753993585659E-04 -2.39102695591553E-05 2.60987479510815E-04 -1.59394933919973E-04 2.64825543248440E-04 6.78395191190065E-05 6.63753993585659E-04 -2.39102695591553E-05 2.60987479510815E-04 1.59394933919973E-04 2.64825543248440E-04 3.53009557516378E-04 -0.00000000000000E+00 -2.26886012822699E-04 -4.54734428330759E-04 -0.00000000000000E+00 -1.14810299804382E-04 -9.42494502377597E-04 1.82021361181793E-03 2.89526981857978E-04 1.54072592029079E-03 -0.00000000000000E+00 -5.87836683772677E-04 -9.42494502377597E-04 -1.82021361181793E-03 2.89526981857978E-04 Reduced forces (fred) 2.16785074783919E-03 2.16785074783919E-03 3.93608923130596E-03 -4.61978183452323E-03 3.23017818455758E-03 7.16496910965305E-04 -3.61554416337676E-03 -1.73044234763251E-03 -7.93578187032865E-03 3.23017818455758E-03 -4.61978183452323E-03 7.16496910965305E-04 -1.73044234763251E-03 -3.61554416337676E-03 -7.93578187032865E-03 -3.61546909506382E-03 -3.61546909506382E-03 6.79888308772548E-03 4.65731943253433E-03 4.65731943253433E-03 3.44041395908657E-03 2.04163612040207E-02 -1.11059639930623E-03 -8.67598701173646E-03 -1.57798757290492E-02 -1.57798757290492E-02 1.76151576640816E-02 -1.11059639930623E-03 2.04163612040207E-02 -8.67598701173646E-03 Scale of Primitive Cell (acell) [bohr] 1.18266106041406E+01 1.18266106041406E+01 2.99660741671127E+01 Real space primitive translations (rprimd) [bohr] 1.02418447831857E+01 -5.91330530207028E+00 0.00000000000000E+00 1.02418447831857E+01 5.91330530207028E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99660741671127E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62967999260824E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18263504158452E+01 1.18263504158452E+01 2.99660741671127E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.90273807683080E-05 0.00000000000000E+00 5.02459406923686E-07 0.00000000000000E+00 1.68646201385347E-06 0.00000000000000E+00 5.02459406923686E-07 0.00000000000000E+00 2.91824037792108E-05 Total energy (etotal) [Ha]= -7.66758881388769E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.63920E-04 Relative =-1.25714E-05 --- Iteration: ( 70/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677497172582 -7.668E+01 4.892E-01 6.722E-01 3.894E-02 3.989E-02 ETOT 2 -76.676049971845 1.447E-03 2.714E-03 8.651E-02 3.564E-02 5.425E-03 ETOT 3 -76.675925403079 1.246E-04 6.069E-04 1.109E-02 7.608E-03 2.269E-03 ETOT 4 -76.675909310824 1.609E-05 2.144E-06 2.380E-03 3.015E-03 1.085E-03 ETOT 5 -76.675909890568 -5.797E-07 6.822E-05 3.062E-04 9.514E-04 1.509E-03 ETOT 6 -76.675912512390 -2.622E-06 4.783E-05 1.659E-04 3.395E-04 1.848E-03 ETOT 7 -76.675916398715 -3.886E-06 1.338E-05 5.762E-05 1.693E-04 1.869E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.693E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55781499E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.57055250E-05 sigma(3 1)= -9.47549006E-07 sigma(3 3)= 1.92610090E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88142448 2 1.90363 0.88630647 3 1.20000 2.59311362 4 1.90363 0.88630647 5 1.20000 2.59311362 6 1.90363 0.90467039 7 1.20000 2.58771765 8 1.41465 4.66514305 9 1.50737 2.64679699 10 1.41465 4.66514305 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634014527331344 Compensation charge over fine fft grid = 1.633859232217115 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04192 0.00000 -0.00003 0.00014 0.00000 -0.00105 0.00222 0.04192 38.77874 0.00000 -0.00015 0.00003 0.00000 0.02224 -0.04168 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01188 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01217 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01200 0.00000 0.00000 -0.01188 0.00000 0.00000 19.59803 0.00000 0.00000 -0.00105 0.02224 0.00000 -0.01217 0.00018 0.00000 19.50895 0.03835 0.00222 -0.04168 0.00000 0.00018 -0.01200 0.00000 0.03835 19.55071 Atom # 10 0.64700 -1.86399 0.00202 0.00195 0.00082 -0.01438 -0.01387 -0.00585 -1.86399 5.43983 -0.00549 -0.00528 -0.00224 0.03921 0.03777 0.01603 0.00202 -0.00549 -0.36432 -0.00082 -0.00152 1.26570 0.00442 0.00818 0.00195 -0.00528 -0.00082 -0.36315 0.00031 0.00442 1.25950 -0.00178 0.00082 -0.00224 -0.00152 0.00031 -0.36246 0.00818 -0.00178 1.25580 -0.01438 0.03921 1.26570 0.00442 0.00818 -1.85620 -0.02283 -0.04214 -0.01387 0.03777 0.00442 1.25950 -0.00178 -0.02283 -1.82471 0.00963 -0.00585 0.01603 0.00818 -0.00178 1.25580 -0.04214 0.00963 -1.80574 Augmentation waves occupancies Rhoij: Atom # 1 1.18429 -0.00148 0.00000 0.03507 -0.04711 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18408 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03507 -0.00001 0.00000 0.63810 0.23642 0.00000 -0.00060 -0.00036 -0.04711 0.00025 0.00000 0.23642 0.88914 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00480 0.03302 0.00086 -0.00094 0.01029 -0.00978 -0.00923 -0.00329 0.03302 0.00234 -0.02854 -0.02609 -0.01114 -0.00150 -0.00110 -0.00066 0.00086 -0.02854 1.87827 -0.02263 -0.01418 0.05173 0.00606 0.01334 -0.00094 -0.02609 -0.02263 1.80541 0.06887 0.00602 0.03553 0.00055 0.01029 -0.01114 -0.01418 0.06887 1.81700 0.01344 0.00054 0.03152 -0.00978 -0.00150 0.05173 0.00602 0.01344 0.00190 0.00042 0.00068 -0.00923 -0.00110 0.00606 0.03553 0.00054 0.00042 0.00105 0.00010 -0.00329 -0.00066 0.01334 0.00055 0.03152 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23143327966484E+00 -8.88178419700125E-16 3.59474441090011E-01 8.49743431676855E+00 -3.20854075431429E+00 2.89720974795713E-01 1.18741287622182E+01 -2.94585900878195E+00 -1.11658376264917E-01 8.49743431676856E+00 3.20854075431429E+00 2.89720974795713E-01 1.18741287622182E+01 2.94585900878195E+00 -1.11658376264917E-01 1.35732799502610E+01 0.00000000000000E+00 -2.71955081498240E-01 1.69493178650787E+01 -1.77635683940025E-15 -7.46166807369387E-01 7.35657148787169E+00 -2.13223938421985E+00 3.36643283416479E+00 6.36062413968099E+00 6.66133814775094E-16 2.55776141615556E+00 7.35657148787171E+00 2.13223938421984E+00 3.36643283416479E+00 Reduced coordinates (xred) 1.57786551118999E-01 1.57786551118999E-01 1.19983393964165E-02 6.86268573230975E-01 1.43568058483236E-01 9.67014671563024E-03 8.28932712267904E-01 3.30662837312896E-01 -3.72687162630230E-03 1.43568058483236E-01 6.86268573230975E-01 9.67014671563024E-03 3.30662837312896E-01 8.28932712267904E-01 -3.72687162630232E-03 6.62765047386800E-01 6.62765047386800E-01 -9.07716653930046E-03 8.27612448810267E-01 8.27612448810267E-01 -2.49051436703303E-02 5.39537634916292E-01 1.78885394540179E-01 1.12362936227322E-01 3.10580742075111E-01 3.10580742075111E-01 8.53715481774929E-02 1.78885394540180E-01 5.39537634916293E-01 1.12362936227322E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86863E-03 6.43641E-04 (free atoms) 1.48144150696540E-04 -0.00000000000000E+00 -8.53788653918652E-05 1.80453717490435E-05 5.87175984007463E-04 7.03566479296130E-04 -3.20259493867774E-04 8.46186320096736E-05 -4.04001931680579E-05 1.80453717490435E-05 -5.87175984007463E-04 7.03566479296130E-04 -3.20259493867774E-04 -8.46186320096736E-05 -4.04001931680579E-05 -5.16357033797913E-04 -0.00000000000000E+00 3.92303388449118E-04 1.42472027775109E-04 -0.00000000000000E+00 -2.38293499001356E-04 4.74018115454463E-04 -1.86863135946003E-03 -1.02815848274063E-03 -1.17867131345200E-04 -0.00000000000000E+00 6.61353369169228E-04 4.74018115454463E-04 1.86863135946003E-03 -1.02815848274063E-03 Reduced forces (fred) -1.51697953771562E-03 -1.51697953771562E-03 2.55798064245513E-03 3.28670495064433E-03 -3.65627012841290E-03 -2.10790975783016E-02 3.77970161941013E-03 2.77914119243666E-03 1.21040390500652E-03 -3.65627012841290E-03 3.28670495064433E-03 -2.10790975783016E-02 2.77914119243666E-03 3.77970161941013E-03 1.21040390500652E-03 5.28743828726315E-03 5.28743828726315E-03 -1.17535466068399E-02 -1.45889763325458E-03 -1.45889763325458E-03 7.13935650082376E-03 -1.59015692710107E-02 6.19378427551803E-03 3.08039874289213E-02 1.20694624512154E-03 1.20694624512154E-03 -1.98143780476913E-02 6.19378427551803E-03 -1.59015692710107E-02 3.08039874289213E-02 Scale of Primitive Cell (acell) [bohr] 1.18243512475963E+01 1.18243512475963E+01 2.99603494461388E+01 Real space primitive translations (rprimd) [bohr] 1.02398881804184E+01 -5.91217562379815E+00 0.00000000000000E+00 1.02398881804184E+01 5.91217562379815E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99603494461388E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62760014700861E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18240911090073E+01 1.18240911090073E+01 2.99603494461388E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.55781498959556E-05 0.00000000000000E+00 -9.47549005852096E-07 0.00000000000000E+00 -1.57055249954723E-05 0.00000000000000E+00 -9.47549005852096E-07 0.00000000000000E+00 1.92610089637151E-05 Total energy (etotal) [Ha]= -7.66759163987155E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.82598E-05 Relative =-3.68562E-07 --- Iteration: ( 71/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676088091584 -7.668E+01 2.136E-06 4.980E-02 1.158E-02 1.206E-02 ETOT 2 -76.675967800472 1.203E-04 1.959E-07 4.561E-03 1.048E-02 2.241E-03 ETOT 3 -76.675960033821 7.767E-06 5.193E-07 1.042E-03 2.764E-03 1.722E-03 ETOT 4 -76.675957875588 2.158E-06 1.066E-07 1.013E-04 8.315E-04 1.237E-03 ETOT 5 -76.675957911137 -3.555E-08 1.947E-08 4.059E-05 1.589E-04 1.099E-03 ETOT 6 -76.675957959015 -4.788E-08 9.679E-09 1.601E-05 1.220E-04 9.767E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.220E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.39246804E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.39538502E-05 sigma(3 1)= -4.90995872E-07 sigma(3 3)= -9.15362353E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87932660 2 1.90363 0.88640022 3 1.20000 2.59318982 4 1.90363 0.88640022 5 1.20000 2.59318982 6 1.90363 0.90413071 7 1.20000 2.58745042 8 1.41465 4.66543674 9 1.50737 2.64465762 10 1.41465 4.66543674 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633591931593960 Compensation charge over fine fft grid = 1.633570872969581 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04127 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00222 0.04127 38.78555 0.00000 -0.00015 0.00003 0.00000 0.02161 -0.04164 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01283 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01311 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01294 0.00000 0.00000 -0.01283 0.00000 0.00000 19.63052 0.00000 0.00000 -0.00102 0.02161 0.00000 -0.01311 0.00018 0.00000 19.54168 0.03834 0.00222 -0.04164 0.00000 0.00018 -0.01294 0.00000 0.03834 19.58329 Atom # 10 0.64682 -1.86340 0.00202 0.00194 0.00083 -0.01438 -0.01378 -0.00588 -1.86340 5.43789 -0.00549 -0.00525 -0.00225 0.03923 0.03753 0.01611 0.00202 -0.00549 -0.36399 -0.00081 -0.00153 1.26393 0.00435 0.00821 0.00194 -0.00525 -0.00081 -0.36282 0.00031 0.00435 1.25772 -0.00180 0.00083 -0.00225 -0.00153 0.00031 -0.36212 0.00821 -0.00180 1.25401 -0.01438 0.03923 1.26393 0.00435 0.00821 -1.84686 -0.02246 -0.04230 -0.01378 0.03753 0.00435 1.25772 -0.00180 -0.02246 -1.81531 0.00973 -0.00588 0.01611 0.00821 -0.00180 1.25401 -0.04230 0.00973 -1.79631 Augmentation waves occupancies Rhoij: Atom # 1 1.18347 -0.00148 0.00000 0.03414 -0.04710 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18194 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03414 -0.00001 0.00000 0.63792 0.23591 0.00000 -0.00060 -0.00036 -0.04710 0.00025 0.00000 0.23591 0.88781 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00461 0.03301 0.00138 -0.00134 0.01048 -0.00976 -0.00920 -0.00330 0.03301 0.00234 -0.02857 -0.02591 -0.01121 -0.00150 -0.00109 -0.00066 0.00138 -0.02857 1.87746 -0.02286 -0.01446 0.05172 0.00594 0.01338 -0.00134 -0.02591 -0.02286 1.80494 0.06876 0.00590 0.03547 0.00052 0.01048 -0.01121 -0.01446 0.06876 1.81791 0.01348 0.00051 0.03154 -0.00976 -0.00150 0.05172 0.00590 0.01348 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00594 0.03547 0.00051 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01338 0.00052 0.03154 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23116775605959E+00 -8.88178419700125E-16 3.61934798330717E-01 8.49703640130735E+00 -3.20711663054222E+00 2.87468636875502E-01 1.18735660940524E+01 -2.94617704999939E+00 -1.13455112672791E-01 8.49703640130735E+00 3.20711663054222E+00 2.87468636875502E-01 1.18735660940524E+01 2.94617704999939E+00 -1.13455112672792E-01 1.35725490574541E+01 0.00000000000000E+00 -2.70525214452527E-01 1.69495285593488E+01 -8.88178419700125E-16 -7.44824692099862E-01 7.36123449526978E+00 -2.13447921516154E+00 3.36440745319516E+00 6.35942151775520E+00 6.66133814775094E-16 2.56518739004305E+00 7.36123449526980E+00 2.13447921516153E+00 3.36440745319516E+00 Reduced coordinates (xred) 1.57764644611180E-01 1.57764644611180E-01 1.20797752178542E-02 6.86089819351618E-01 1.43660926697727E-01 9.59442565803244E-03 8.28885157823852E-01 3.30589729595758E-01 -3.78662749402544E-03 1.43660926697727E-01 6.86089819351618E-01 9.59442565803244E-03 3.30589729595758E-01 8.28885157823852E-01 -3.78662749402546E-03 6.62691800666004E-01 6.62691800666004E-01 -9.02892951001169E-03 8.27575833683641E-01 8.27575833683641E-01 -2.48589384020835E-02 5.39924148260282E-01 1.78913517699875E-01 1.12288970177261E-01 3.10504421752728E-01 3.10504421752728E-01 8.56145560092843E-02 1.78913517699876E-01 5.39924148260283E-01 1.12288970177261E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.76669E-04 4.27436E-04 (free atoms) 1.30239356706770E-04 -0.00000000000000E+00 2.52911439135592E-04 -4.18824512124348E-05 3.09814096966459E-04 6.41445934145669E-04 -1.54121339485420E-04 -2.82585848504534E-05 -6.08857510397569E-04 -4.18824512124348E-05 -3.09814096966459E-04 6.41445934145669E-04 -1.54121339485420E-04 2.82585848504534E-05 -6.08857510397569E-04 -2.38310533812748E-04 -0.00000000000000E+00 9.76669264763389E-04 -1.03416416864437E-05 -0.00000000000000E+00 -9.62918817177932E-04 1.17353169290104E-04 -8.07096551560140E-04 -2.97760310532495E-04 2.75714061607923E-04 -0.00000000000000E+00 2.63681886847741E-04 1.17353169290104E-04 8.07096551560140E-04 -2.97760310532495E-04 Reduced forces (fred) -1.33371203351044E-03 -1.33371203351044E-03 -7.57774454145283E-03 2.26067508613542E-03 -1.40288323907181E-03 -1.92190335190948E-02 1.41119554132084E-03 1.74535391177957E-03 1.82426176202500E-02 -1.40288323907181E-03 2.26067508613542E-03 -1.92190335190948E-02 1.74535391177957E-03 1.41119554132084E-03 1.82426176202500E-02 2.44041152148778E-03 2.44041152148778E-03 -2.92630108592980E-02 1.05903256221675E-04 1.05903256221675E-04 2.88510192962063E-02 -5.97371843197253E-03 3.57021555833366E-03 8.92150855457836E-03 -2.82344117072417E-03 -2.82344117072417E-03 -7.90044920692262E-03 3.57021555833366E-03 -5.97371843197253E-03 8.92150855457836E-03 Scale of Primitive Cell (acell) [bohr] 1.18250213953430E+01 1.18250213953430E+01 2.99620474556321E+01 Real space primitive translations (rprimd) [bohr] 1.02404685283670E+01 -5.91251069767148E+00 0.00000000000000E+00 1.02404685283670E+01 5.91251069767148E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99620474556321E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62821696711022E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18247612420105E+01 1.18247612420105E+01 2.99620474556321E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.39246803896394E-05 0.00000000000000E+00 -4.90995872067447E-07 0.00000000000000E+00 -4.39538502230989E-05 0.00000000000000E+00 -4.90995872067447E-07 0.00000000000000E+00 -9.15362353102718E-06 Total energy (etotal) [Ha]= -7.66759579590152E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.15603E-05 Relative =-5.42025E-07 --- Iteration: ( 72/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678312878723 -7.668E+01 1.530E+00 1.086E+00 4.885E-02 4.874E-02 ETOT 2 -76.675955042745 2.358E-03 1.297E-04 1.400E-01 4.396E-02 6.845E-03 ETOT 3 -76.675746838087 2.082E-04 2.260E-05 1.780E-02 9.410E-03 4.987E-03 ETOT 4 -76.675715232689 3.161E-05 1.399E-06 3.717E-03 3.757E-03 4.420E-03 ETOT 5 -76.675714635815 5.969E-07 3.240E-07 5.492E-04 1.227E-03 4.956E-03 ETOT 6 -76.675716903231 -2.267E-06 4.970E-07 2.989E-04 4.266E-04 5.383E-03 ETOT 7 -76.675721881052 -4.978E-06 1.673E-07 1.062E-04 2.954E-04 5.404E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.954E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.20859670E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.27875697E-05 sigma(3 1)= -2.25245445E-06 sigma(3 3)= 2.81654121E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88455254 2 1.90363 0.88645474 3 1.20000 2.59635954 4 1.90363 0.88645474 5 1.20000 2.59635954 6 1.90363 0.90556539 7 1.20000 2.58622750 8 1.41465 4.66460378 9 1.50737 2.64850994 10 1.41465 4.66460378 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634840671417437 Compensation charge over fine fft grid = 1.634639886698518 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33792 0.04205 0.00000 -0.00003 0.00014 0.00000 -0.00113 0.00223 0.04205 38.77524 0.00000 -0.00016 0.00003 0.00000 0.02380 -0.04179 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01172 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01202 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01183 0.00000 0.00000 -0.01172 0.00000 0.00000 19.59101 0.00000 0.00000 -0.00113 0.02380 0.00000 -0.01202 0.00018 0.00000 19.50114 0.03839 0.00223 -0.04179 0.00000 0.00018 -0.01183 0.00000 0.03839 19.54337 Atom # 10 0.64699 -1.86395 0.00202 0.00199 0.00081 -0.01434 -0.01414 -0.00573 -1.86395 5.43970 -0.00547 -0.00539 -0.00220 0.03909 0.03852 0.01570 0.00202 -0.00547 -0.36429 -0.00086 -0.00150 1.26553 0.00466 0.00807 0.00199 -0.00539 -0.00086 -0.36313 0.00030 0.00466 1.25939 -0.00171 0.00081 -0.00220 -0.00150 0.00030 -0.36243 0.00807 -0.00171 1.25567 -0.01434 0.03909 1.26553 0.00466 0.00807 -1.85524 -0.02401 -0.04156 -0.01414 0.03852 0.00466 1.25939 -0.00171 -0.02401 -1.82411 0.00927 -0.00573 0.01570 0.00807 -0.00171 1.25567 -0.04156 0.00927 -1.80507 Augmentation waves occupancies Rhoij: Atom # 1 1.18606 -0.00149 0.00000 0.03740 -0.04770 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19024 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03740 -0.00001 0.00000 0.63784 0.23772 0.00000 -0.00060 -0.00036 -0.04770 0.00025 0.00000 0.23772 0.89218 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00517 0.03302 -0.00076 0.00009 0.00973 -0.00983 -0.00936 -0.00323 0.03302 0.00235 -0.02842 -0.02664 -0.01089 -0.00150 -0.00112 -0.00064 -0.00076 -0.02842 1.88054 -0.02198 -0.01324 0.05173 0.00646 0.01320 0.00009 -0.02664 -0.02198 1.80679 0.06906 0.00644 0.03571 0.00068 0.00973 -0.01089 -0.01324 0.06906 1.81390 0.01330 0.00066 0.03142 -0.00983 -0.00150 0.05173 0.00644 0.01330 0.00190 0.00044 0.00067 -0.00936 -0.00112 0.00646 0.03571 0.00066 0.00044 0.00107 0.00011 -0.00323 -0.00064 0.01320 0.00068 0.03142 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23173574907826E+00 -1.22124532708767E-15 3.51900444585116E-01 8.49891897554170E+00 -3.21387734808294E+00 2.97890736166888E-01 1.18756095566574E+01 -2.94482364130559E+00 -1.04887162624506E-01 8.49891897554171E+00 3.21387734808295E+00 2.97890736166888E-01 1.18756095566573E+01 2.94482364130559E+00 -1.04887162624507E-01 1.35745652270458E+01 0.00000000000000E+00 -2.78351599442582E-01 1.69480577967160E+01 -6.21724893790088E-15 -7.51170586557368E-01 7.34225255168097E+00 -2.12517411596821E+00 3.37254009795550E+00 6.36568778963483E+00 6.66133814775094E-16 2.53301075812935E+00 7.34225255168099E+00 2.12517411596821E+00 3.37254009795550E+00 Reduced coordinates (xred) 1.57829916080790E-01 1.57829916080790E-01 1.17476671777598E-02 6.86916845756982E-01 1.43215177920857E-01 9.94463427845997E-03 8.29067666496982E-01 3.30882654484577E-01 -3.50150020181129E-03 1.43215177920857E-01 6.86916845756983E-01 9.94463427845997E-03 3.30882654484576E-01 8.29067666496982E-01 -3.50150020181131E-03 6.62947919312062E-01 6.62947919312062E-01 -9.29234958058606E-03 8.27700885058746E-01 8.27700885058744E-01 -2.50767004713577E-02 5.38338478724539E-01 1.78816136659027E-01 1.12587179766542E-01 3.10884319648080E-01 3.10884319648080E-01 8.45607551853804E-02 1.78816136659028E-01 5.38338478724540E-01 1.12587179766542E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.40363E-03 1.80115E-03 (free atoms) 5.99354701982983E-04 -0.00000000000000E+00 -8.47364760251201E-05 -1.98855151205089E-04 1.80109948053214E-03 1.25283613295446E-03 -8.66615286221787E-04 2.71283936412123E-04 -1.84795968676918E-04 -1.98855151205089E-04 -1.80109948053214E-03 1.25283613295446E-03 -8.66615286221787E-04 -2.71283936412123E-04 -1.84795968676918E-04 -1.18345750989651E-03 -0.00000000000000E+00 7.82075292830301E-04 7.55432032299979E-04 -0.00000000000000E+00 2.93930450580158E-05 1.79692102477500E-03 -5.40362789201037E-03 -2.40863091852228E-03 -1.63423039908270E-03 -0.00000000000000E+00 1.95444964662627E-03 1.79692102477500E-03 5.40362789201037E-03 -2.40863091852228E-03 Reduced forces (fred) -6.13621316184781E-03 -6.13621316184781E-03 2.53827446203682E-03 1.26823727355748E-02 -8.61060157205923E-03 -3.75286076382567E-02 1.04760235016918E-02 7.26884813434862E-03 5.53554867966096E-03 -8.61060157205923E-03 1.26823727355748E-02 -3.75286076382567E-02 7.26884813434862E-03 1.04760235016918E-02 5.53554867966096E-03 1.21162769303189E-02 1.21162769303189E-02 -2.34270037686324E-02 -7.73413800566493E-03 -7.73413800566493E-03 -8.80466348519634E-04 -5.03383454601282E-02 1.35444722943898E-02 7.21503493624748E-02 1.67313046033763E-02 1.67313046033763E-02 -5.85453851526429E-02 1.35444722943898E-02 -5.03383454601282E-02 7.21503493624748E-02 Scale of Primitive Cell (acell) [bohr] 1.18222088995012E+01 1.18222088995012E+01 2.99549211992761E+01 Real space primitive translations (rprimd) [bohr] 1.02380329069680E+01 -5.91110444975061E+00 0.00000000000000E+00 1.02380329069680E+01 5.91110444975061E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99549211992761E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62562874727842E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18219488080444E+01 1.18219488080444E+01 2.99549211992761E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.20859670320929E-05 0.00000000000000E+00 -2.25245444671885E-06 0.00000000000000E+00 -1.27875696727567E-05 0.00000000000000E+00 -2.25245444671885E-06 0.00000000000000E+00 2.81654121087118E-05 Total energy (etotal) [Ha]= -7.66757218810517E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.36078E-04 Relative = 3.07891E-06 --- Iteration: ( 73/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681369382013 -7.668E+01 9.122E-05 2.182E+00 7.503E-02 7.683E-02 ETOT 2 -76.676314129013 5.055E-03 8.667E-06 1.930E-01 6.820E-02 1.205E-02 ETOT 3 -76.675993617900 3.205E-04 2.241E-05 4.602E-02 1.795E-02 5.902E-03 ETOT 4 -76.675902072209 9.155E-05 4.507E-06 3.646E-03 5.407E-03 3.156E-03 ETOT 5 -76.675901827392 2.448E-07 6.474E-07 1.558E-03 1.104E-03 2.472E-03 ETOT 6 -76.675900825180 1.002E-06 5.546E-07 5.376E-04 6.684E-04 1.965E-03 ETOT 7 -76.675904360000 -3.535E-06 2.532E-07 2.133E-04 3.194E-04 1.883E-03 ETOT 8 -76.675909327176 -4.967E-06 1.292E-07 1.374E-04 2.376E-04 1.845E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.376E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.23027138E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.94906666E-05 sigma(3 1)= 5.25712888E-07 sigma(3 3)= -3.78387078E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87708296 2 1.90363 0.88538897 3 1.20000 2.59098577 4 1.90363 0.88538897 5 1.20000 2.59098577 6 1.90363 0.90178378 7 1.20000 2.58905434 8 1.41465 4.66278141 9 1.50737 2.63621777 10 1.41465 4.66278141 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632720612310543 Compensation charge over fine fft grid = 1.632779225634542 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04067 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04067 38.79284 0.00000 -0.00014 0.00003 0.00000 0.02032 -0.04159 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01369 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01396 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01380 0.00000 0.00000 -0.01369 0.00000 0.00000 19.66086 0.00000 0.00000 -0.00096 0.02032 0.00000 -0.01396 0.00018 0.00000 19.57260 0.03831 0.00222 -0.04159 0.00000 0.00018 -0.01380 0.00000 0.03831 19.61384 Atom # 10 0.64666 -1.86288 0.00203 0.00191 0.00084 -0.01439 -0.01357 -0.00596 -1.86288 5.43620 -0.00549 -0.00517 -0.00229 0.03927 0.03695 0.01634 0.00203 -0.00549 -0.36370 -0.00077 -0.00154 1.26238 0.00417 0.00830 0.00191 -0.00517 -0.00077 -0.36253 0.00032 0.00417 1.25615 -0.00185 0.00084 -0.00229 -0.00154 0.00032 -0.36183 0.00830 -0.00185 1.25243 -0.01439 0.03927 1.26238 0.00417 0.00830 -1.83871 -0.02155 -0.04273 -0.01357 0.03695 0.00417 1.25615 -0.00185 -0.02155 -1.80703 0.00999 -0.00596 0.01634 0.00830 -0.00185 1.25243 -0.04273 0.00999 -1.78799 Augmentation waves occupancies Rhoij: Atom # 1 1.18202 -0.00147 0.00000 0.03227 -0.04669 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17719 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03227 -0.00001 0.00000 0.63785 0.23493 0.00000 -0.00060 -0.00036 -0.04669 0.00025 0.00000 0.23493 0.88529 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00427 0.03299 0.00265 -0.00213 0.01094 -0.00971 -0.00910 -0.00334 0.03299 0.00233 -0.02863 -0.02549 -0.01140 -0.00149 -0.00107 -0.00067 0.00265 -0.02863 1.87545 -0.02336 -0.01533 0.05168 0.00564 0.01348 -0.00213 -0.02549 -0.02336 1.80363 0.06845 0.00558 0.03534 0.00042 0.01094 -0.01140 -0.01533 0.06845 1.82005 0.01357 0.00042 0.03161 -0.00971 -0.00149 0.05168 0.00558 0.01357 0.00190 0.00040 0.00069 -0.00910 -0.00107 0.00564 0.03534 0.00042 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01348 0.00042 0.03161 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23078841338760E+00 -6.66133814775094E-16 3.67824977833854E-01 8.49596159961599E+00 -3.20324289934092E+00 2.81487694430282E-01 1.18723950060542E+01 -2.94695674302948E+00 -1.18532794986420E-01 8.49596159961598E+00 3.20324289934091E+00 2.81487694430282E-01 1.18723950060542E+01 2.94695674302948E+00 -1.18532794986421E-01 1.35714651061733E+01 0.00000000000000E+00 -2.66127715919343E-01 1.69503691701075E+01 2.66453525910038E-15 -7.41232028934946E-01 7.37218085874912E+00 -2.13969723959754E+00 3.35986571736568E+00 6.35555300356305E+00 2.22044604925031E-16 2.58372188601538E+00 7.37218085874915E+00 2.13969723959754E+00 3.35986571736568E+00 Reduced coordinates (xred) 1.57724818557104E-01 1.57724818557104E-01 1.22747052581021E-02 6.85617145403162E-01 1.43916597020094E-01 9.39353956673141E-03 8.28781968493687E-01 3.30421983339669E-01 -3.95556367717514E-03 1.43916597020094E-01 6.85617145403162E-01 9.39353956673140E-03 3.30421983339670E-01 8.28781968493687E-01 -3.95556367717515E-03 6.62549383474111E-01 6.62549383474111E-01 -8.88096097540550E-03 8.27505103940831E-01 8.27505103940831E-01 -2.47356901551998E-02 5.40826833060547E-01 1.78982538236007E-01 1.12122242568567E-01 3.10273628617467E-01 3.10273628617467E-01 8.62215089538363E-02 1.78982538236009E-01 5.40826833060548E-01 1.12122242568567E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.84496E-03 8.35859E-04 (free atoms) -2.05696239645926E-04 -0.00000000000000E+00 4.88645503639706E-04 7.81149555647824E-05 -5.31399674155288E-04 4.09173650592987E-04 2.51642814203002E-04 -1.76264761501585E-04 -9.45496706548460E-04 7.81149555647824E-05 5.31399674155288E-04 4.09173650592987E-04 2.51642814203002E-04 1.76264761501585E-04 -9.45496706548460E-04 2.33981162697270E-04 -0.00000000000000E+00 1.17908355542594E-03 -4.31932395319237E-04 -0.00000000000000E+00 -1.69602097002446E-03 -9.56307783458502E-04 1.84496145096197E-03 8.66397783962595E-04 1.65674749964933E-03 -0.00000000000000E+00 -6.31857545055434E-04 -9.56307783458502E-04 -1.84496145096197E-03 8.66397783962595E-04 Reduced forces (fred) 2.10671038903384E-03 2.10671038903384E-03 -1.46427973434434E-02 -3.94237243703606E-03 2.34228885057363E-03 -1.22613362842436E-02 -3.61959644971231E-03 -1.53498033710429E-03 2.83328436663369E-02 2.34228885057363E-03 -3.94237243703606E-03 -1.22613362842436E-02 -1.53498033710429E-03 -3.61959644971231E-03 2.83328436663369E-02 -2.39640037727991E-03 -2.39640037727991E-03 -3.53325292558486E-02 4.42378755268282E-03 4.42378755268282E-03 5.08231246769226E-02 2.07041902678198E-02 -1.11546520416401E-03 -2.59625578765724E-02 -1.69681622548135E-02 -1.69681622548135E-02 1.89343029113275E-02 -1.11546520416401E-03 2.07041902678198E-02 -2.59625578765724E-02 Scale of Primitive Cell (acell) [bohr] 1.18266186323877E+01 1.18266186323877E+01 2.99660945089551E+01 Real space primitive translations (rprimd) [bohr] 1.02418517356477E+01 -5.91330931619385E+00 0.00000000000000E+00 1.02418517356477E+01 5.91330931619385E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99660945089551E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62968738441019E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18263584439157E+01 1.18263584439157E+01 2.99660945089551E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.23027137584473E-05 0.00000000000000E+00 5.25712888389328E-07 0.00000000000000E+00 -6.94906665555864E-05 0.00000000000000E+00 5.25712888389328E-07 0.00000000000000E+00 -3.78387078462577E-05 Total energy (etotal) [Ha]= -7.66759093271758E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.87446E-04 Relative =-2.44466E-06 --- Iteration: ( 74/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675963945244 -7.668E+01 4.262E-07 1.061E-02 5.162E-03 4.205E-03 ETOT 2 -76.675941254985 2.269E-05 9.598E-08 1.157E-03 4.581E-03 2.215E-03 ETOT 3 -76.675939713362 1.542E-06 1.301E-07 2.828E-04 1.554E-03 1.932E-03 ETOT 4 -76.675939244271 4.691E-07 3.851E-08 3.207E-05 3.440E-04 2.276E-03 ETOT 5 -76.675939292155 -4.788E-08 8.650E-09 7.028E-06 1.262E-04 2.286E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.262E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.87473559E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.16730069E-05 sigma(3 1)= 6.80492602E-07 sigma(3 3)= -3.30081206E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87723166 2 1.90363 0.88633280 3 1.20000 2.59122393 4 1.90363 0.88633280 5 1.20000 2.59122393 6 1.90363 0.90193221 7 1.20000 2.58924072 8 1.41465 4.66402218 9 1.50737 2.63309685 10 1.41465 4.66402218 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632879531040625 Compensation charge over fine fft grid = 1.632809011892806 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04150 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04150 38.78546 0.00000 -0.00014 0.00002 0.00000 0.02030 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01248 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01275 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01259 0.00000 0.00000 -0.01248 0.00000 0.00000 19.62015 0.00000 0.00000 -0.00096 0.02030 0.00000 -0.01275 0.00018 0.00000 19.53196 0.03831 0.00222 -0.04155 0.00000 0.00018 -0.01259 0.00000 0.03831 19.57316 Atom # 10 0.64692 -1.86371 0.00203 0.00191 0.00084 -0.01439 -0.01354 -0.00598 -1.86371 5.43893 -0.00549 -0.00516 -0.00229 0.03927 0.03687 0.01640 0.00203 -0.00549 -0.36417 -0.00077 -0.00154 1.26491 0.00414 0.00831 0.00191 -0.00516 -0.00077 -0.36299 0.00032 0.00414 1.25867 -0.00185 0.00084 -0.00229 -0.00154 0.00032 -0.36230 0.00831 -0.00185 1.25496 -0.01439 0.03927 1.26491 0.00414 0.00831 -1.85208 -0.02138 -0.04282 -0.01354 0.03687 0.00414 1.25867 -0.00185 -0.02138 -1.82036 0.01001 -0.00598 0.01640 0.00831 -0.00185 1.25496 -0.04282 0.01001 -1.80134 Augmentation waves occupancies Rhoij: Atom # 1 1.18217 -0.00147 0.00000 0.03212 -0.04646 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17677 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03212 -0.00001 0.00000 0.63809 0.23487 0.00000 -0.00060 -0.00036 -0.04646 0.00025 0.00000 0.23487 0.88527 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00427 0.03299 0.00288 -0.00218 0.01104 -0.00970 -0.00909 -0.00334 0.03299 0.00233 -0.02864 -0.02544 -0.01144 -0.00149 -0.00107 -0.00067 0.00288 -0.02864 1.87519 -0.02343 -0.01556 0.05167 0.00559 0.01350 -0.00218 -0.02544 -0.02343 1.80355 0.06834 0.00552 0.03532 0.00041 0.01104 -0.01144 -0.01556 0.06834 1.82062 0.01360 0.00040 0.03163 -0.00970 -0.00149 0.05167 0.00552 0.01360 0.00190 0.00039 0.00069 -0.00909 -0.00107 0.00559 0.03532 0.00040 0.00039 0.00104 0.00010 -0.00334 -0.00067 0.01350 0.00041 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23047796231294E+00 0.00000000000000E+00 3.69212807518153E-01 8.49581850415168E+00 -3.20271183721372E+00 2.80558410515723E-01 1.18721528096217E+01 -2.94705406364916E+00 -1.19550314357218E-01 8.49581850415168E+00 3.20271183721372E+00 2.80558410515723E-01 1.18721528096217E+01 2.94705406364916E+00 -1.19550314357218E-01 1.35712256840804E+01 0.00000000000000E+00 -2.65878636264691E-01 1.69505094452719E+01 0.00000000000000E+00 -7.40654700725247E-01 7.37430990318949E+00 -2.14042280893888E+00 3.35910453321969E+00 6.35466783398862E+00 0.00000000000000E+00 2.58712984247752E+00 7.37430990318949E+00 2.14042280893888E+00 3.35910453321969E+00 Reduced coordinates (xred) 1.57706044909089E-01 1.57706044909089E-01 1.23207359627363E-02 6.85549529680123E-01 1.43951213049552E-01 9.36231362428905E-03 8.28759362534264E-01 3.30394351562732E-01 -3.98942785153787E-03 1.43951213049552E-01 6.85549529680123E-01 9.36231362428905E-03 3.30394351562732E-01 8.28759362534264E-01 -3.98942785153787E-03 6.62522497343579E-01 6.62522497343579E-01 -8.87244539963206E-03 8.27492970078657E-01 8.27492970078657E-01 -2.47158571462790E-02 5.40979712422337E-01 1.79021019564259E-01 1.12094269706491E-01 3.10223298998092E-01 3.10223298998092E-01 8.63332556222712E-02 1.79021019564259E-01 5.40979712422337E-01 1.12094269706491E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28585E-03 8.40095E-04 (free atoms) -3.22670595474739E-04 -0.00000000000000E+00 -6.87679050421842E-05 1.40959819047034E-04 -7.51369079054929E-04 -1.13952039501849E-04 3.42011970409400E-04 -1.77470919335680E-04 6.15847046990831E-06 1.40959819047034E-04 7.51369079054929E-04 -1.13952039501849E-04 3.42011970409400E-04 1.77470919335680E-04 6.15847046990831E-06 3.16721353970651E-04 -0.00000000000000E+00 6.02482907884672E-05 -5.27581857743414E-04 -0.00000000000000E+00 -6.06402929325607E-04 -1.18160836360420E-03 2.28585024884623E-03 7.96703974261555E-04 1.93080424754303E-03 -0.00000000000000E+00 -7.62898266879904E-04 -1.18160836360420E-03 -2.28585024884623E-03 7.96703974261555E-04 Reduced forces (fred) 3.30482020637961E-03 3.30482020637961E-03 2.06075281253959E-03 -5.88690237996124E-03 2.99945701117044E-03 3.41477591550896E-03 -4.55238075882498E-03 -2.45345173092962E-03 -1.84549541446995E-04 2.99945701117044E-03 -5.88690237996124E-03 3.41477591550896E-03 -2.45345173092962E-03 -4.55238075882498E-03 -1.84549541446995E-04 -3.24388755924326E-03 -3.24388755924326E-03 -1.80544739027422E-03 5.40353911525301E-03 5.40353911525301E-03 1.81719443303300E-02 2.56193849153568E-02 -1.41511436308690E-03 -2.38746542404314E-02 -1.97754644561139E-02 -1.97754644561139E-02 2.28616059801436E-02 -1.41511436308690E-03 2.56193849153568E-02 -2.38746542404314E-02 Scale of Primitive Cell (acell) [bohr] 1.18268899251336E+01 1.18268899251336E+01 2.99667819061155E+01 Real space primitive translations (rprimd) [bohr] 1.02420866751657E+01 -5.91344496256682E+00 0.00000000000000E+00 1.02420866751657E+01 5.91344496256682E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99667819061155E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62993717612410E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18266297306931E+01 1.18266297306931E+01 2.99667819061155E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.87473558702947E-06 0.00000000000000E+00 6.80492602085821E-07 0.00000000000000E+00 -3.16730068855545E-05 0.00000000000000E+00 6.80492602085821E-07 0.00000000000000E+00 -3.30081205905538E-06 Total energy (etotal) [Ha]= -7.66759392921547E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.99650E-05 Relative =-3.90800E-07 --- Iteration: ( 75/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675970192003 -7.668E+01 7.452E-07 8.765E-03 4.651E-03 5.833E-03 ETOT 2 -76.675950779296 1.941E-05 6.522E-08 1.058E-03 4.142E-03 2.358E-03 ETOT 3 -76.675949210162 1.569E-06 9.016E-08 1.421E-04 8.713E-04 1.956E-03 ETOT 4 -76.675948990048 2.201E-07 7.604E-09 3.028E-05 3.235E-04 2.010E-03 ETOT 5 -76.675948997766 -7.718E-09 3.171E-09 4.133E-06 1.080E-04 1.958E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.080E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.43719404E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.81778386E-05 sigma(3 1)= 5.47453956E-07 sigma(3 3)= 7.99287544E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87739340 2 1.90363 0.88562146 3 1.20000 2.59243551 4 1.90363 0.88562146 5 1.20000 2.59243551 6 1.90363 0.90193391 7 1.20000 2.58924837 8 1.41465 4.66272194 9 1.50737 2.63635913 10 1.41465 4.66272194 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632958172430754 Compensation charge over fine fft grid = 1.632944734206867 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04159 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04159 38.78434 0.00000 -0.00014 0.00002 0.00000 0.02046 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01236 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01263 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01247 0.00000 0.00000 -0.01236 0.00000 0.00000 19.61565 0.00000 0.00000 -0.00096 0.02046 0.00000 -0.01263 0.00018 0.00000 19.52738 0.03831 0.00222 -0.04155 0.00000 0.00018 -0.01247 0.00000 0.03831 19.56863 Atom # 10 0.64694 -1.86380 0.00203 0.00191 0.00084 -0.01439 -0.01357 -0.00597 -1.86380 5.43920 -0.00549 -0.00517 -0.00229 0.03927 0.03697 0.01636 0.00203 -0.00549 -0.36421 -0.00077 -0.00154 1.26515 0.00417 0.00830 0.00191 -0.00517 -0.00077 -0.36304 0.00032 0.00417 1.25891 -0.00185 0.00084 -0.00229 -0.00154 0.00032 -0.36235 0.00830 -0.00185 1.25520 -0.01439 0.03927 1.26515 0.00417 0.00830 -1.85332 -0.02151 -0.04275 -0.01357 0.03697 0.00417 1.25891 -0.00185 -0.02151 -1.82162 0.00998 -0.00597 0.01636 0.00830 -0.00185 1.25520 -0.04275 0.00998 -1.80261 Augmentation waves occupancies Rhoij: Atom # 1 1.18238 -0.00147 0.00000 0.03242 -0.04652 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17751 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03242 -0.00001 0.00000 0.63810 0.23500 0.00000 -0.00060 -0.00036 -0.04652 0.00025 0.00000 0.23500 0.88564 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00434 0.03300 0.00268 -0.00205 0.01096 -0.00971 -0.00910 -0.00334 0.03300 0.00233 -0.02863 -0.02550 -0.01141 -0.00149 -0.00107 -0.00067 0.00268 -0.02863 1.87550 -0.02336 -0.01542 0.05168 0.00563 0.01349 -0.00205 -0.02550 -0.02336 1.80376 0.06840 0.00557 0.03533 0.00042 0.01096 -0.01141 -0.01542 0.06840 1.82026 0.01358 0.00042 0.03162 -0.00971 -0.00149 0.05168 0.00557 0.01358 0.00190 0.00039 0.00069 -0.00910 -0.00107 0.00563 0.03533 0.00042 0.00039 0.00104 0.00010 -0.00334 -0.00067 0.01349 0.00042 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23059183887714E+00 0.00000000000000E+00 3.68206922945925E-01 8.49597490402375E+00 -3.20328080823134E+00 2.81459679273983E-01 1.18723427215565E+01 -2.94694112732162E+00 -1.18732273005607E-01 8.49597490402375E+00 3.20328080823134E+00 2.81459679273983E-01 1.18723427215565E+01 2.94694112732162E+00 -1.18732273005607E-01 1.35714073477915E+01 0.00000000000000E+00 -2.66440043874356E-01 1.69503802840802E+01 0.00000000000000E+00 -7.41196239150002E-01 7.37255094840951E+00 -2.13965490801422E+00 3.35980627290277E+00 6.35532000156520E+00 0.00000000000000E+00 2.58420784682019E+00 7.37255094840951E+00 2.13965490801422E+00 3.35980627290277E+00 Reduced coordinates (xred) 1.57714915044958E-01 1.57714915044958E-01 1.22874272580871E-02 6.85619666218585E-01 1.43913761116468E-01 9.39258639542604E-03 8.28776482975752E-01 3.30420108300053E-01 -3.96221275817235E-03 1.43913761116468E-01 6.85619666218585E-01 9.39258639542604E-03 3.30420108300053E-01 8.28776482975752E-01 -3.96221275817235E-03 6.62545274565356E-01 6.62545274565356E-01 -8.89136638592880E-03 8.27504036354101E-01 8.27504036354101E-01 -2.47344476840835E-02 5.40840268858842E-01 1.79003836794056E-01 1.12120040680550E-01 3.10261649914512E-01 3.10261649914512E-01 8.62375581738973E-02 1.79003836794056E-01 5.40840268858842E-01 1.12120040680550E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95824E-03 7.33058E-04 (free atoms) -2.99636681673776E-04 -0.00000000000000E+00 -3.14156393525011E-05 1.82173015317822E-04 -7.01359004488107E-04 6.65069177093998E-05 2.83275677865605E-04 -1.40032053233221E-04 -4.72524327213640E-05 1.82173015317822E-04 7.01359004488107E-04 6.65069177093998E-05 2.83275677865605E-04 1.40032053233221E-04 -4.72524327213640E-05 2.28151844409108E-04 -0.00000000000000E+00 1.63298524711806E-04 -4.73477642051889E-04 -0.00000000000000E+00 -6.81023925211133E-04 -1.06261979579806E-03 1.95823696440764E-03 5.70365207870780E-04 1.73930468454582E-03 -0.00000000000000E+00 -6.30098345865804E-04 -1.06261979579806E-03 -1.95823696440764E-03 5.70365207870780E-04 Reduced forces (fred) 3.06884043962358E-03 3.06884043962358E-03 9.41405849686731E-04 -6.01315344876968E-03 2.28156816159739E-03 -1.99295645948006E-03 -3.72932759450164E-03 -2.07321868214024E-03 1.41597361991231E-03 2.28156816159739E-03 -6.01315344876968E-03 -1.99295645948006E-03 -2.07321868214024E-03 -3.72932759450164E-03 1.41597361991231E-03 -2.33670191041451E-03 -2.33670191041451E-03 -4.89342854633541E-03 4.84929724581721E-03 4.84929724581721E-03 2.04076670150384E-02 2.24628989932536E-02 -6.96467840208159E-04 -1.70916509806633E-02 -1.78137353642575E-02 -1.78137353642575E-02 1.88816233220724E-02 -6.96467840208159E-04 2.24628989932536E-02 -1.70916509806633E-02 Scale of Primitive Cell (acell) [bohr] 1.18266416447038E+01 1.18266416447038E+01 2.99661528171885E+01 Real space primitive translations (rprimd) [bohr] 1.02418716643135E+01 -5.91332082235191E+00 0.00000000000000E+00 1.02418716643135E+01 5.91332082235191E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99661528171885E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62970857246368E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18263814557255E+01 1.18263814557255E+01 2.99661528171885E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.43719404321207E-07 0.00000000000000E+00 5.47453955843963E-07 0.00000000000000E+00 -2.81778386360502E-05 0.00000000000000E+00 5.47453955843963E-07 0.00000000000000E+00 7.99287544211701E-07 Total energy (etotal) [Ha]= -7.66759489977665E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.70561E-06 Relative =-1.26580E-07 --- Iteration: ( 76/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679375736348 -7.668E+01 1.173E-02 1.465E+00 5.723E-02 5.830E-02 ETOT 2 -76.676130214037 3.246E-03 1.486E-04 1.718E-01 5.154E-02 7.079E-03 ETOT 3 -76.675866193127 2.640E-04 3.072E-05 2.348E-02 1.051E-02 3.634E-03 ETOT 4 -76.675823484407 4.271E-05 2.195E-06 4.460E-03 4.220E-03 2.133E-03 ETOT 5 -76.675823349529 1.349E-07 2.639E-06 7.898E-04 1.395E-03 2.799E-03 ETOT 6 -76.675826122944 -2.773E-06 2.126E-06 4.018E-04 4.939E-04 3.293E-03 ETOT 7 -76.675832686483 -6.564E-06 7.218E-07 1.327E-04 3.356E-04 3.313E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.356E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.65697243E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.06483125E-06 sigma(3 1)= -1.29873837E-06 sigma(3 3)= 3.08649506E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88324707 2 1.90363 0.88637618 3 1.20000 2.59442808 4 1.90363 0.88637618 5 1.20000 2.59442808 6 1.90363 0.90495444 7 1.20000 2.58496519 8 1.41465 4.66303046 9 1.50737 2.64645262 10 1.41465 4.66303046 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634496547429488 Compensation charge over fine fft grid = 1.634279445765711 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04218 0.00000 -0.00003 0.00014 0.00000 -0.00109 0.00222 0.04218 38.77543 0.00000 -0.00015 0.00003 0.00000 0.02303 -0.04174 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01153 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01182 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01164 0.00000 0.00000 -0.01153 0.00000 0.00000 19.58533 0.00000 0.00000 -0.00109 0.02303 0.00000 -0.01182 0.00018 0.00000 19.49581 0.03834 0.00222 -0.04174 0.00000 0.00018 -0.01164 0.00000 0.03834 19.53783 Atom # 10 0.64705 -1.86413 0.00202 0.00197 0.00081 -0.01435 -0.01400 -0.00579 -1.86413 5.44031 -0.00548 -0.00533 -0.00222 0.03913 0.03813 0.01586 0.00202 -0.00548 -0.36440 -0.00084 -0.00151 1.26613 0.00452 0.00813 0.00197 -0.00533 -0.00084 -0.36323 0.00030 0.00452 1.25996 -0.00174 0.00081 -0.00222 -0.00151 0.00030 -0.36254 0.00813 -0.00174 1.25624 -0.01435 0.03913 1.26613 0.00452 0.00813 -1.85846 -0.02335 -0.04188 -0.01400 0.03813 0.00452 1.25996 -0.00174 -0.02335 -1.82710 0.00946 -0.00579 0.01586 0.00813 -0.00174 1.25624 -0.04188 0.00946 -1.80810 Augmentation waves occupancies Rhoij: Atom # 1 1.18512 -0.00149 0.00000 0.03613 -0.04747 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18708 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03613 -0.00001 0.00000 0.63771 0.23677 0.00000 -0.00060 -0.00036 -0.04747 0.00025 0.00000 0.23677 0.89050 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00169 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00498 0.03303 0.00022 -0.00048 0.01008 -0.00979 -0.00930 -0.00325 0.03303 0.00235 -0.02847 -0.02635 -0.01101 -0.00150 -0.00111 -0.00065 0.00022 -0.02847 1.87912 -0.02247 -0.01380 0.05173 0.00623 0.01327 -0.00048 -0.02635 -0.02247 1.80627 0.06881 0.00620 0.03562 0.00061 0.01008 -0.01101 -0.01380 0.06881 1.81575 0.01337 0.00060 0.03148 -0.00979 -0.00150 0.05173 0.00620 0.01337 0.00190 0.00043 0.00068 -0.00930 -0.00111 0.00623 0.03562 0.00060 0.00043 0.00106 0.00011 -0.00325 -0.00065 0.01327 0.00061 0.03148 0.00068 0.00011 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23102762885632E+00 -1.11022302462516E-16 3.55888782172426E-01 8.49881160168756E+00 -3.21195007513020E+00 2.94447647841810E-01 1.18743283211129E+01 -2.94529899908033E+00 -1.07339543492401E-01 8.49881160168756E+00 3.21195007513020E+00 2.94447647841810E-01 1.18743283211129E+01 2.94529899908033E+00 -1.07339543492401E-01 1.35724903191665E+01 0.00000000000000E+00 -2.76138608769435E-01 1.69481033210200E+01 8.88178419700125E-16 -7.49732304401567E-01 7.35093224116232E+00 -2.12935353521508E+00 3.36866931068853E+00 6.36369054568711E+00 4.44089209850063E-16 2.54582977467613E+00 7.35093224116231E+00 2.12935353521508E+00 3.36866931068853E+00 Reduced coordinates (xred) 1.57779073109011E-01 1.57779073109011E-01 1.18795875629988E-02 6.86677813939322E-01 1.43358181461326E-01 9.82867904378370E-03 8.28959873393938E-01 3.30745787780149E-01 -3.58299999821993E-03 1.43358181461326E-01 6.86677813939323E-01 9.82867904378369E-03 3.30745787780148E-01 8.28959873393938E-01 -3.58299999821994E-03 6.62778282430576E-01 6.62778282430576E-01 -9.21752228990414E-03 8.27617817026477E-01 8.27617817026477E-01 -2.50261064835478E-02 5.39060342193567E-01 1.78868074845862E-01 1.12446371034316E-01 3.10754753962440E-01 3.10754753962440E-01 8.49799410482735E-02 1.78868074845862E-01 5.39060342193566E-01 1.12446371034316E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.31254E-03 1.10866E-03 (free atoms) 5.41750297911945E-04 -0.00000000000000E+00 -7.63668099508975E-05 -3.63606220599564E-04 1.05973223648633E-03 7.96455623960297E-04 -4.23972936334058E-04 1.14127155045541E-04 -5.84334507964204E-06 -3.63606220599564E-04 -1.05973223648633E-03 7.96455623960297E-04 -4.23972936334058E-04 -1.14127155045541E-04 -5.84334507964204E-06 -5.39152660444302E-04 -0.00000000000000E+00 4.22613002238261E-04 4.66417057279668E-04 -0.00000000000000E+00 1.85576619966157E-04 9.98327247218129E-04 -3.31254142627750E-03 -1.65895428564948E-03 -8.90510875316325E-04 -0.00000000000000E+00 1.20486120128414E-03 9.98327247218129E-04 3.31254142627750E-03 -1.65895428564948E-03 Reduced forces (fred) -5.54702897539922E-03 -5.54702897539922E-03 2.28779752223631E-03 9.98782959416736E-03 -2.54183741262172E-03 -2.38602241502446E-02 5.01578326325866E-03 3.66640914787450E-03 1.75054980080645E-04 -2.54183741262172E-03 9.98782959416736E-03 -2.38602241502446E-02 3.66640914787450E-03 5.01578326325866E-03 1.75054980080645E-04 5.52043153677088E-03 5.52043153677088E-03 -1.26606438059572E-02 -4.77568529509379E-03 -4.77568529509379E-03 -5.55950591122699E-03 -2.98047568286904E-02 9.36083575068260E-03 4.96989661693678E-02 9.11801921905110E-03 9.11801921905110E-03 -3.60952418034599E-02 9.36083575068260E-03 -2.98047568286904E-02 4.96989661693678E-02 Scale of Primitive Cell (acell) [bohr] 1.18234272539757E+01 1.18234272539757E+01 2.99580082460866E+01 Real space primitive translations (rprimd) [bohr] 1.02390880019430E+01 -5.91171362698786E+00 0.00000000000000E+00 1.02390880019430E+01 5.91171362698786E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99580082460866E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62674979571145E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18231671357148E+01 1.18231671357148E+01 2.99580082460866E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.65697242999867E-05 0.00000000000000E+00 -1.29873836759660E-06 0.00000000000000E+00 -6.06483124914923E-06 0.00000000000000E+00 -1.29873836759660E-06 0.00000000000000E+00 3.08649505590976E-05 Total energy (etotal) [Ha]= -7.66758326864828E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.16311E-04 Relative = 1.51692E-06 --- Iteration: ( 77/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676908413740 -7.668E+01 1.393E-05 3.708E-01 3.007E-02 3.106E-02 ETOT 2 -76.676025732761 8.827E-04 1.433E-06 3.510E-02 2.728E-02 5.394E-03 ETOT 3 -76.675966937138 5.880E-05 4.088E-06 8.420E-03 7.513E-03 3.072E-03 ETOT 4 -76.675950206980 1.673E-05 7.983E-07 6.926E-04 2.266E-03 2.025E-03 ETOT 5 -76.675950573398 -3.664E-07 1.440E-07 2.861E-04 5.121E-04 1.686E-03 ETOT 6 -76.675950864827 -2.914E-07 9.061E-08 1.003E-04 3.172E-04 1.369E-03 ETOT 7 -76.675952154216 -1.289E-06 4.805E-08 3.819E-05 1.680E-04 1.201E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.680E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.34916678E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.31403165E-05 sigma(3 1)= -3.18637074E-07 sigma(3 3)= -1.82319482E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87906330 2 1.90363 0.88654232 3 1.20000 2.59257371 4 1.90363 0.88654232 5 1.20000 2.59257371 6 1.90363 0.90273436 7 1.20000 2.58745924 8 1.41465 4.66636692 9 1.50737 2.64172337 10 1.41465 4.66636692 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633464839397974 Compensation charge over fine fft grid = 1.633519549324076 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33778 0.04107 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00222 0.04107 38.78762 0.00000 -0.00015 0.00003 0.00000 0.02148 -0.04165 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01313 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01341 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01324 0.00000 0.00000 -0.01313 0.00000 0.00000 19.64068 0.00000 0.00000 -0.00101 0.02148 0.00000 -0.01341 0.00018 0.00000 19.55187 0.03832 0.00222 -0.04165 0.00000 0.00018 -0.01324 0.00000 0.03832 19.59346 Atom # 10 0.64676 -1.86320 0.00202 0.00194 0.00083 -0.01438 -0.01376 -0.00588 -1.86320 5.43724 -0.00549 -0.00524 -0.00226 0.03922 0.03747 0.01612 0.00202 -0.00549 -0.36388 -0.00080 -0.00153 1.26333 0.00433 0.00822 0.00194 -0.00524 -0.00080 -0.36271 0.00032 0.00433 1.25711 -0.00180 0.00083 -0.00226 -0.00153 0.00032 -0.36201 0.00822 -0.00180 1.25340 -0.01438 0.03922 1.26333 0.00433 0.00822 -1.84367 -0.02237 -0.04234 -0.01376 0.03747 0.00433 1.25711 -0.00180 -0.02237 -1.81210 0.00976 -0.00588 0.01612 0.00822 -0.00180 1.25340 -0.04234 0.00976 -1.79309 Augmentation waves occupancies Rhoij: Atom # 1 1.18327 -0.00148 0.00000 0.03393 -0.04714 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18152 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03393 -0.00001 0.00000 0.63779 0.23571 0.00000 -0.00060 -0.00036 -0.04714 0.00025 0.00000 0.23571 0.88749 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03301 0.00152 -0.00143 0.01053 -0.00975 -0.00919 -0.00330 0.03301 0.00234 -0.02857 -0.02587 -0.01122 -0.00150 -0.00109 -0.00066 0.00152 -0.02857 1.87721 -0.02294 -0.01454 0.05171 0.00591 0.01339 -0.00143 -0.02587 -0.02294 1.80487 0.06869 0.00586 0.03546 0.00051 0.01053 -0.01122 -0.01454 0.06869 1.81813 0.01349 0.00050 0.03155 -0.00975 -0.00150 0.05171 0.00586 0.01349 0.00190 0.00041 0.00069 -0.00919 -0.00109 0.00591 0.03546 0.00050 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01339 0.00051 0.03155 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23100514888756E+00 4.44089209850063E-16 3.62267649748670E-01 8.49718266232775E+00 -3.20714893373403E+00 2.87280585522694E-01 1.18733100972941E+01 -2.94619473297845E+00 -1.13455867168691E-01 8.49718266232775E+00 3.20714893373403E+00 2.87280585522694E-01 1.18733100972941E+01 2.94619473297845E+00 -1.13455867168691E-01 1.35720336359985E+01 0.00000000000000E+00 -2.70442731852412E-01 1.69493923060859E+01 1.77635683940025E-15 -7.44946650156180E-01 7.36241489133642E+00 -2.13506806150606E+00 3.36379624798971E+00 6.35927504764594E+00 0.00000000000000E+00 2.56660506446445E+00 7.36241489133643E+00 2.13506806150606E+00 3.36379624798971E+00 Reduced coordinates (xred) 1.57754756568370E-01 1.57754756568370E-01 1.20907349730897E-02 6.86091217773972E-01 1.43663561709442E-01 9.58803090719993E-03 8.28863915729520E-01 3.30571651684730E-01 -3.78660590320554E-03 1.43663561709442E-01 6.86091217773973E-01 9.58803090719993E-03 3.30571651684730E-01 8.28863915729520E-01 -3.78660590320555E-03 6.62658449529811E-01 6.62658449529811E-01 -9.02606511648058E-03 8.27558958904473E-01 8.27558958904473E-01 -2.48627017134378E-02 5.40024908348444E-01 1.78919144921177E-01 1.12267184127904E-01 3.10493434972736E-01 3.10493434972736E-01 8.56608135906109E-02 1.78919144921177E-01 5.40024908348445E-01 1.12267184127904E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.20076E-03 4.55670E-04 (free atoms) 1.70802173612526E-04 -0.00000000000000E+00 4.06558706267960E-04 -1.09821819627034E-04 2.67079741724995E-04 6.46451750857764E-04 -7.75921225270096E-05 -7.15026527127029E-05 -8.31578779283228E-04 -1.09821819627034E-04 -2.67079741724995E-04 6.46451750857764E-04 -7.75921225270096E-05 7.15026527127029E-05 -8.31578779283228E-04 -1.40958422180935E-04 -0.00000000000000E+00 1.20076397164083E-03 -2.47217986539337E-05 -0.00000000000000E+00 -1.19457145160424E-03 7.75686611324551E-07 -5.28070906390234E-04 -9.93211759484616E-05 3.68154558307781E-04 -0.00000000000000E+00 1.56145182443299E-04 7.75686611324551E-07 5.28070906390234E-04 -9.93211759484616E-05 Reduced forces (fred) -1.74911588844576E-03 -1.74911588844576E-03 -1.21814817157403E-02 2.70377211455391E-03 -4.54490556305842E-04 -1.93692572850523E-02 3.71824082463346E-04 1.21735492456856E-03 2.49161106105049E-02 -4.54490556305842E-04 2.70377211455391E-03 -1.93692572850523E-02 1.21735492456856E-03 3.71824082463346E-04 2.49161106105049E-02 1.44349811616705E-03 1.44349811616705E-03 -3.59777914971566E-02 2.53165928172833E-04 2.53165928172833E-04 3.57922486261343E-02 -3.13020694164856E-03 3.11431995675105E-03 2.97590254531306E-03 -3.77012173627659E-03 -3.77012173627659E-03 -4.67848715476857E-03 3.11431995675105E-03 -3.13020694164856E-03 2.97590254531306E-03 Scale of Primitive Cell (acell) [bohr] 1.18251674592067E+01 1.18251674592067E+01 2.99624175498816E+01 Real space primitive translations (rprimd) [bohr] 1.02405950196730E+01 -5.91258372960337E+00 0.00000000000000E+00 1.02405950196730E+01 5.91258372960337E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99624175498816E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62835141708299E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18249073026609E+01 1.18249073026609E+01 2.99624175498816E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.34916678306662E-05 0.00000000000000E+00 -3.18637073798037E-07 0.00000000000000E+00 -5.31403165017404E-05 0.00000000000000E+00 -3.18637073798037E-07 0.00000000000000E+00 -1.82319482458345E-05 Total energy (etotal) [Ha]= -7.66759521542162E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.19468E-04 Relative =-1.55809E-06 --- Iteration: ( 78/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.691732546745 -7.669E+01 3.377E-04 6.725E+00 1.299E-01 1.299E-01 ETOT 2 -76.676387045361 1.535E-02 4.255E-05 6.653E-01 1.195E-01 1.812E-02 ETOT 3 -76.675339682360 1.047E-03 8.004E-05 1.644E-01 3.150E-02 1.338E-02 ETOT 4 -76.675008657294 3.310E-04 1.723E-05 1.261E-02 1.010E-02 1.094E-02 ETOT 5 -76.674998124342 1.053E-05 4.525E-06 4.769E-03 2.289E-03 1.196E-02 ETOT 6 -76.674981119232 1.701E-05 7.265E-06 1.577E-03 1.135E-03 1.218E-02 ETOT 7 -76.674976196439 4.923E-06 2.360E-06 5.614E-04 5.467E-04 1.222E-02 ETOT 8 -76.674978790091 -2.594E-06 2.296E-06 3.082E-04 5.144E-04 1.222E-02 ETOT 9 -76.674986242775 -7.453E-06 1.592E-06 1.746E-04 4.483E-04 1.227E-02 ETOT 10 -76.674995267936 -9.025E-06 1.026E-06 1.108E-04 2.990E-04 1.230E-02 At SCF step 10, forces are converged : for the second time, max diff in force= 2.990E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.63417993E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.31120817E-05 sigma(3 1)= 4.00747321E-06 sigma(3 3)= -4.05058470E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.86990568 2 1.90363 0.88881805 3 1.20000 2.57458003 4 1.90363 0.88881805 5 1.20000 2.57458003 6 1.90363 0.89878266 7 1.20000 2.58358706 8 1.41465 4.66406953 9 1.50737 2.60476934 10 1.41465 4.66406953 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629189392007934 Compensation charge over fine fft grid = 1.629232898341456 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33771 0.04094 0.00000 -0.00002 0.00015 0.00000 -0.00073 0.00223 0.04094 38.79689 0.00000 -0.00013 -0.00000 0.00000 0.01571 -0.04123 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01324 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.07300 -0.00003 0.00000 -0.01348 0.00018 0.00015 -0.00000 0.00000 -0.00003 0.07297 0.00000 0.00018 -0.01335 0.00000 0.00000 -0.01324 0.00000 0.00000 19.65030 0.00000 0.00000 -0.00073 0.01571 0.00000 -0.01348 0.00018 0.00000 19.56417 0.03827 0.00223 -0.04123 0.00000 0.00018 -0.01335 0.00000 0.03827 19.60404 Atom # 10 0.64682 -1.86341 0.00202 0.00180 0.00088 -0.01436 -0.01278 -0.00627 -1.86341 5.43791 -0.00549 -0.00487 -0.00241 0.03926 0.03478 0.01720 0.00202 -0.00549 -0.36395 -0.00064 -0.00159 1.26379 0.00347 0.00858 0.00180 -0.00487 -0.00064 -0.36279 0.00036 0.00347 1.25761 -0.00203 0.00088 -0.00241 -0.00159 0.00036 -0.36209 0.00858 -0.00203 1.25383 -0.01436 0.03926 1.26379 0.00347 0.00858 -1.84633 -0.01795 -0.04424 -0.01278 0.03478 0.00347 1.25761 -0.00203 -0.01795 -1.81492 0.01091 -0.00627 0.01720 0.00858 -0.00203 1.25383 -0.04424 0.01091 -1.79541 Augmentation waves occupancies Rhoij: Atom # 1 1.17797 -0.00144 0.00000 0.02544 -0.04434 0.00000 -0.00004 0.00022 -0.00144 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.15970 0.00000 0.00000 -0.00164 0.00000 0.00000 0.02544 -0.00000 0.00000 0.63784 0.23166 0.00000 -0.00060 -0.00037 -0.04434 0.00024 0.00000 0.23166 0.87624 0.00000 -0.00037 -0.00114 0.00000 0.00000 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00114 0.00000 0.00000 0.00000 Atom # 10 2.00301 0.03281 0.00779 -0.00473 0.01290 -0.00944 -0.00871 -0.00345 0.03281 0.00230 -0.02874 -0.02393 -0.01208 -0.00148 -0.00099 -0.00070 0.00779 -0.02874 1.86671 -0.02496 -0.01977 0.05134 0.00448 0.01380 -0.00473 -0.02393 -0.02496 1.79778 0.06652 0.00437 0.03484 0.00005 0.01290 -0.01208 -0.01977 0.06652 1.82755 0.01389 0.00006 0.03182 -0.00944 -0.00148 0.05134 0.00437 0.01389 0.00188 0.00033 0.00072 -0.00871 -0.00099 0.00448 0.03484 0.00006 0.00033 0.00100 0.00008 -0.00345 -0.00070 0.01380 0.00005 0.03182 0.00072 0.00008 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22951530683143E+00 0.00000000000000E+00 3.91505375385905E-01 8.49095394541427E+00 -3.18667288154609E+00 2.56798194406927E-01 1.18686437688708E+01 -2.94997767190365E+00 -1.40836405321992E-01 8.49095394541427E+00 3.18667288154609E+00 2.56798194406927E-01 1.18686437688708E+01 2.94997767190365E+00 -1.40836405321992E-01 1.35694709975069E+01 0.00000000000000E+00 -2.47981165515691E-01 1.69549143869746E+01 0.00000000000000E+00 -7.25042246649141E-01 7.41317107347853E+00 -2.15880138025108E+00 3.34350937509597E+00 6.33850234408855E+00 0.00000000000000E+00 2.65698318095809E+00 7.41317107347853E+00 2.15880138025108E+00 3.34350937509597E+00 Reduced coordinates (xred) 1.57582399150890E-01 1.57582399150890E-01 1.30582934977532E-02 6.83623381983891E-01 1.44999347233560E-01 8.56526219838838E-03 8.28432294549009E-01 3.29815418852238E-01 -4.69746581142170E-03 1.44999347233560E-01 6.83623381983891E-01 8.56526219838838E-03 3.29815418852238E-01 8.28432294549009E-01 -4.69746581142170E-03 6.62114773220726E-01 6.62114773220726E-01 -8.27117849410605E-03 8.27305596244032E-01 8.27305596244032E-01 -2.41831020728196E-02 5.44166117412713E-01 1.79276982921044E-01 1.11519609889026E-01 3.09283688574618E-01 3.09283688574618E-01 8.86211745147699E-02 1.79276982921044E-01 5.44166117412713E-01 1.11519609889026E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.23018E-02 4.28608E-03 (free atoms) -2.26191308588376E-03 -0.00000000000000E+00 -2.94243584782878E-04 1.10073021165009E-03 -4.13746587798105E-03 -1.24437132754979E-03 1.73258031745008E-03 -5.86317668539854E-04 4.12604558995728E-04 1.10073021165009E-03 4.13746587798105E-03 -1.24437132754979E-03 1.73258031745008E-03 5.86317668539854E-04 4.12604558995728E-04 1.65766226755889E-03 -0.00000000000000E+00 -1.02543259063920E-03 -2.25876031512909E-03 -0.00000000000000E+00 -1.78313859397892E-03 -5.61833099556086E-03 1.23018230901576E-02 4.25183895442332E-03 8.43305206637533E-03 -0.00000000000000E+00 -3.73732960233751E-03 -5.61833099556086E-03 -1.23018230901576E-02 4.25183895442332E-03 Reduced forces (fred) 2.31779785462883E-02 2.31779785462883E-02 8.82182232579897E-03 -3.57578357312299E-02 1.31993197651675E-02 3.73079425573992E-02 -2.12227131045771E-02 -1.42850256128804E-02 -1.23704450955519E-02 1.31993197651675E-02 -3.57578357312299E-02 3.73079425573992E-02 -1.42850256128804E-02 -2.12227131045771E-02 -1.23704450955519E-02 -1.69861789625129E-02 -1.69861789625129E-02 3.07438618530219E-02 2.31456718881018E-02 2.31456718881018E-02 5.34609169812983E-02 1.30352961808589E-01 -1.52101156101672E-02 -1.27475906880047E-01 -8.64140629867790E-02 -8.64140629867790E-02 1.12050217676280E-01 -1.52101156101672E-02 1.30352961808589E-01 -1.27475906880047E-01 Scale of Primitive Cell (acell) [bohr] 1.18326427190469E+01 1.18326427190469E+01 2.99813582420449E+01 Real space primitive translations (rprimd) [bohr] 1.02470685946946E+01 -5.91632135952345E+00 0.00000000000000E+00 1.02470685946946E+01 5.91632135952345E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99813582420449E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63523673663993E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18323823980435E+01 1.18323823980435E+01 2.99813582420449E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.63417993056341E-05 0.00000000000000E+00 4.00747321397969E-06 0.00000000000000E+00 -5.31120817426496E-05 0.00000000000000E+00 4.00747321397969E-06 0.00000000000000E+00 -4.05058470055270E-05 Total energy (etotal) [Ha]= -7.66749952679360E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.56886E-04 Relative = 1.24797E-05 --- Iteration: ( 79/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.689998479835 -7.669E+01 4.034E-01 5.718E+00 1.158E-01 1.214E-01 ETOT 2 -76.677012487478 1.299E-02 8.517E-05 6.187E-01 1.048E-01 1.663E-02 ETOT 3 -76.675999928892 1.013E-03 4.760E-05 8.421E-02 1.918E-02 8.776E-03 ETOT 4 -76.675815975539 1.840E-04 9.180E-06 1.488E-02 7.986E-03 4.250E-03 ETOT 5 -76.675804350490 1.163E-05 3.374E-06 3.484E-03 2.852E-03 2.734E-03 ETOT 6 -76.675799966406 4.384E-06 3.194E-06 1.659E-03 9.522E-04 2.059E-03 ETOT 7 -76.675810712932 -1.075E-05 1.263E-06 5.512E-04 7.155E-04 1.501E-03 ETOT 8 -76.675826881166 -1.617E-05 9.097E-07 3.433E-04 3.579E-04 1.391E-03 ETOT 9 -76.675859534910 -3.265E-05 5.244E-07 1.785E-04 5.335E-04 1.364E-03 ETOT 10 -76.675874763820 -1.523E-05 3.881E-07 1.356E-04 1.172E-04 1.337E-03 ETOT 11 -76.675901202384 -2.644E-05 1.859E-07 8.000E-05 2.558E-04 1.339E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 2.558E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.67634637E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.16785737E-06 sigma(3 1)= 2.55752785E-07 sigma(3 3)= 2.75927859E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87833913 2 1.90363 0.88550555 3 1.20000 2.59135063 4 1.90363 0.88550555 5 1.20000 2.59135063 6 1.90363 0.90127286 7 1.20000 2.58786243 8 1.41465 4.66328945 9 1.50737 2.63603129 10 1.41465 4.66328945 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633237927017704 Compensation charge over fine fft grid = 1.633194968149424 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04219 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00222 0.04219 38.77834 0.00000 -0.00014 0.00003 0.00000 0.02084 -0.04152 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01147 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01175 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01158 0.00000 0.00000 -0.01147 0.00000 0.00000 19.58557 0.00000 0.00000 -0.00098 0.02084 0.00000 -0.01175 0.00018 0.00000 19.49715 0.03831 0.00222 -0.04152 0.00000 0.00018 -0.01158 0.00000 0.03831 19.53852 Atom # 10 0.64713 -1.86439 0.00203 0.00192 0.00084 -0.01439 -0.01363 -0.00595 -1.86439 5.44117 -0.00549 -0.00519 -0.00228 0.03927 0.03713 0.01630 0.00203 -0.00549 -0.36455 -0.00078 -0.00154 1.26695 0.00421 0.00828 0.00192 -0.00519 -0.00078 -0.36337 0.00032 0.00421 1.26071 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36268 0.00828 -0.00183 1.25701 -0.01439 0.03927 1.26695 0.00421 0.00828 -1.86285 -0.02175 -0.04264 -0.01363 0.03713 0.00421 1.26071 -0.00183 -0.02175 -1.83114 0.00992 -0.00595 0.01630 0.00828 -0.00183 1.25701 -0.04264 0.00992 -1.81216 Augmentation waves occupancies Rhoij: Atom # 1 1.18292 -0.00147 0.00000 0.03295 -0.04657 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17886 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03295 -0.00001 0.00000 0.63819 0.23525 0.00000 -0.00060 -0.00036 -0.04657 0.00025 0.00000 0.23525 0.88648 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00447 0.03301 0.00236 -0.00179 0.01085 -0.00972 -0.00913 -0.00333 0.03301 0.00234 -0.02862 -0.02562 -0.01136 -0.00150 -0.00108 -0.00067 0.00236 -0.02862 1.87604 -0.02321 -0.01518 0.05170 0.00571 0.01346 -0.00179 -0.02562 -0.02321 1.80415 0.06852 0.00565 0.03537 0.00044 0.01085 -0.01136 -0.01518 0.06852 1.81975 0.01356 0.00044 0.03160 -0.00972 -0.00150 0.05170 0.00565 0.01356 0.00190 0.00040 0.00069 -0.00913 -0.00108 0.00571 0.03537 0.00044 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01346 0.00044 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23072671857792E+00 -2.22044604925031E-16 3.66428139218419E-01 8.49631294193638E+00 -3.20425880323568E+00 2.82971680029810E-01 1.18726617953459E+01 -2.94670814950378E+00 -1.17385722573961E-01 8.49631294193638E+00 3.20425880323568E+00 2.82971680029810E-01 1.18726617953459E+01 2.94670814950378E+00 -1.17385722573961E-01 1.35716856515004E+01 0.00000000000000E+00 -2.67326978184821E-01 1.69502137429348E+01 1.77635683940025E-15 -7.42090460545869E-01 7.36953848766149E+00 -2.13836366050386E+00 3.36096640903152E+00 6.35630326268582E+00 6.66133814775094E-16 2.57940305528451E+00 7.36953848766151E+00 2.13836366050386E+00 3.36096640903152E+00 Reduced coordinates (xred) 1.57727243245717E-01 1.57727243245717E-01 1.22285127843329E-02 6.85743833870851E-01 1.43852807886836E-01 9.44338721974095E-03 8.28802540521322E-01 3.30467418277884E-01 -3.91741969450167E-03 1.43852807886836E-01 6.85743833870851E-01 9.44338721974095E-03 3.30467418277885E-01 8.28802540521322E-01 -3.91741969450168E-03 6.62582988433905E-01 6.62582988433905E-01 -8.92128911634044E-03 8.27526039489835E-01 8.27526039489835E-01 -2.47651905316896E-02 5.40603707229036E-01 1.78972469219406E-01 1.12162839863280E-01 3.10320951967889E-01 3.10320951967889E-01 8.60803520842383E-02 1.78972469219408E-01 5.40603707229037E-01 1.12162839863280E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33889E-03 4.77943E-04 (free atoms) -1.68070914838676E-04 -0.00000000000000E+00 -1.20913359182328E-04 6.83521862466724E-05 -4.23990819303134E-04 1.16267929450527E-04 1.73620624908084E-04 -1.27189979111033E-04 2.04798886000086E-04 6.83521862466724E-05 4.23990819303134E-04 1.16267929450527E-04 1.73620624908084E-04 1.27189979111033E-04 2.04798886000086E-04 1.69717378769669E-04 -0.00000000000000E+00 -1.00530699779752E-04 -3.62344351913706E-04 -0.00000000000000E+00 -1.77893494470384E-04 -7.31070761203447E-04 1.22993885101183E-03 6.57010519739016E-05 1.33889378808010E-03 -0.00000000000000E+00 -3.74198181416565E-04 -7.31070761203447E-04 -1.22993885101183E-03 6.57010519739016E-05 Reduced forces (fred) 1.72129805863417E-03 1.72129805863417E-03 3.62317625971603E-03 -3.20713127102182E-03 1.80707361556454E-03 -3.48397567150757E-03 -2.53022317153110E-03 -1.02604764284497E-03 -6.13681124062469E-03 1.80707361556454E-03 -3.20713127102182E-03 -3.48397567150757E-03 -1.02604764284497E-03 -2.53022317153110E-03 -6.13681124062469E-03 -1.73816031687051E-03 -1.73816031687051E-03 3.01240861454680E-03 3.71094921512614E-03 3.71094921512614E-03 5.33058952527407E-03 1.47600184406533E-02 2.14502084704329E-04 -1.96873607151426E-03 -1.37122790124141E-02 -1.37122790124141E-02 1.12128715677561E-02 2.14502084704329E-04 1.47600184406533E-02 -1.96873607151426E-03 Scale of Primitive Cell (acell) [bohr] 1.18262109892560E+01 1.18262109892560E+01 2.99650616293983E+01 Real space primitive translations (rprimd) [bohr] 1.02414987166957E+01 -5.91310549462798E+00 0.00000000000000E+00 1.02414987166957E+01 5.91310549462798E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99650616293983E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62931207016881E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18259508097522E+01 1.18259508097522E+01 2.99650616293983E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.67634636518508E-05 0.00000000000000E+00 2.55752785206666E-07 0.00000000000000E+00 -1.16785737188234E-06 0.00000000000000E+00 2.55752785206666E-07 0.00000000000000E+00 2.75927859409749E-05 Total energy (etotal) [Ha]= -7.66759012023843E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.05934E-04 Relative =-1.18152E-05 --- Iteration: ( 80/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676939309725 -7.668E+01 6.651E-05 4.256E-01 3.158E-02 3.231E-02 ETOT 2 -76.676013713735 9.256E-04 4.278E-06 5.052E-02 2.831E-02 4.163E-03 ETOT 3 -76.675939524505 7.419E-05 4.196E-06 7.040E-03 5.836E-03 1.730E-03 ETOT 4 -76.675928822610 1.070E-05 7.824E-07 1.379E-03 2.338E-03 8.526E-04 ETOT 5 -76.675929317884 -4.953E-07 2.237E-07 2.044E-04 7.304E-04 1.198E-03 ETOT 6 -76.675930782198 -1.464E-06 1.692E-07 1.053E-04 2.675E-04 1.466E-03 ETOT 7 -76.675933033287 -2.251E-06 5.405E-08 3.382E-05 1.416E-04 1.474E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.416E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04650085E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.03213563E-05 sigma(3 1)= -7.40774657E-07 sigma(3 3)= 1.42607501E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88147661 2 1.90363 0.88692132 3 1.20000 2.59258510 4 1.90363 0.88692132 5 1.20000 2.59258510 6 1.90363 0.90439840 7 1.20000 2.58757145 8 1.41465 4.66624976 9 1.50737 2.64798066 10 1.41465 4.66624976 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633903555927823 Compensation charge over fine fft grid = 1.633779475313419 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04182 0.00000 -0.00003 0.00014 0.00000 -0.00105 0.00223 0.04182 38.77994 0.00000 -0.00015 0.00003 0.00000 0.02221 -0.04175 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01204 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01232 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01215 0.00000 0.00000 -0.01204 0.00000 0.00000 19.60333 0.00000 0.00000 -0.00105 0.02221 0.00000 -0.01232 0.00018 0.00000 19.51425 0.03831 0.00223 -0.04175 0.00000 0.00018 -0.01215 0.00000 0.03831 19.55602 Atom # 10 0.64697 -1.86390 0.00202 0.00195 0.00082 -0.01438 -0.01385 -0.00584 -1.86390 5.43953 -0.00549 -0.00528 -0.00224 0.03921 0.03773 0.01601 0.00202 -0.00549 -0.36427 -0.00082 -0.00152 1.26543 0.00441 0.00818 0.00195 -0.00528 -0.00082 -0.36310 0.00031 0.00441 1.25921 -0.00178 0.00082 -0.00224 -0.00152 0.00031 -0.36240 0.00818 -0.00178 1.25551 -0.01438 0.03921 1.26543 0.00441 0.00818 -1.85475 -0.02276 -0.04213 -0.01385 0.03773 0.00441 1.25921 -0.00178 -0.02276 -1.82321 0.00966 -0.00584 0.01601 0.00818 -0.00178 1.25551 -0.04213 0.00966 -1.80423 Augmentation waves occupancies Rhoij: Atom # 1 1.18412 -0.00148 0.00000 0.03495 -0.04722 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18366 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03495 -0.00001 0.00000 0.63781 0.23608 0.00000 -0.00060 -0.00036 -0.04722 0.00025 0.00000 0.23608 0.88885 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00475 0.03301 0.00107 -0.00103 0.01035 -0.00977 -0.00923 -0.00328 0.03301 0.00234 -0.02855 -0.02606 -0.01113 -0.00150 -0.00110 -0.00066 0.00107 -0.02855 1.87785 -0.02276 -0.01425 0.05173 0.00604 0.01334 -0.00103 -0.02606 -0.02276 1.80549 0.06878 0.00600 0.03552 0.00054 0.01035 -0.01113 -0.01425 0.06878 1.81713 0.01343 0.00053 0.03151 -0.00977 -0.00150 0.05173 0.00600 0.01343 0.00190 0.00042 0.00068 -0.00923 -0.00110 0.00604 0.03552 0.00053 0.00042 0.00105 0.00010 -0.00328 -0.00066 0.01334 0.00054 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23169564688153E+00 -6.66133814775094E-16 3.59156199084286E-01 8.49749281067256E+00 -3.20840619886299E+00 2.89520349759789E-01 1.18738435670966E+01 -2.94595269484468E+00 -1.11226480321272E-01 8.49749281067255E+00 3.20840619886298E+00 2.89520349759789E-01 1.18738435670966E+01 2.94595269484468E+00 -1.11226480321273E-01 1.35725896387885E+01 0.00000000000000E+00 -2.71159788025418E-01 1.69490284492506E+01 1.77635683940025E-15 -7.46458824087470E-01 7.35748525609030E+00 -2.13324841311830E+00 3.36572413400953E+00 6.36110397947873E+00 6.66133814775094E-16 2.55863813437082E+00 7.35748525609033E+00 2.13324841311829E+00 3.36572413400953E+00 Reduced coordinates (xred) 1.57797485491289E-01 1.57797485491289E-01 1.19875747236692E-02 6.86251888376338E-01 1.43580586595952E-01 9.66333543905732E-03 8.28916851508701E-01 3.30637056244201E-01 -3.71241189070793E-03 1.43580586595952E-01 6.86251888376338E-01 9.66333543905732E-03 3.30637056244202E-01 8.28916851508701E-01 -3.71241189070795E-03 6.62723458712034E-01 6.62723458712034E-01 -9.05051403622344E-03 8.27588474611734E-01 8.27588474611734E-01 -2.49145941367723E-02 5.39661169686875E-01 1.78842550841759E-01 1.12337945602959E-01 3.10600478073787E-01 3.10600478073787E-01 8.53997951442897E-02 1.78842550841761E-01 5.39661169686876E-01 1.12337945602959E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47448E-03 5.16191E-04 (free atoms) 1.63039638058159E-04 -0.00000000000000E+00 1.89371750647211E-05 -6.56385595318102E-05 4.45688909924664E-04 5.93326225116708E-04 -2.30416464855728E-04 4.84194571213632E-05 -1.38988066781950E-04 -6.56385595318102E-05 -4.45688909924664E-04 5.93326225116708E-04 -2.30416464855728E-04 -4.84194571213632E-05 -1.38988066781950E-04 -3.48484892334171E-04 -0.00000000000000E+00 4.43364352550503E-04 1.32565737640717E-04 -0.00000000000000E+00 -3.00502401270798E-04 3.78550310891340E-04 -1.47447887192387E-03 -8.13621958605812E-04 -1.12111056372310E-04 -0.00000000000000E+00 5.56768474197684E-04 3.78550310891340E-04 1.47447887192387E-03 -8.13621958605812E-04 Reduced forces (fred) -1.66952751794888E-03 -1.66952751794888E-03 -5.67371130059339E-04 3.30716195020194E-03 -1.96288294318167E-03 -1.77764724510279E-02 2.64573463419572E-03 2.07319915695897E-03 4.16418057314923E-03 -1.96288294318167E-03 3.30716195020194E-03 -1.77764724510279E-02 2.07319915695897E-03 2.64573463419572E-03 4.16418057314923E-03 3.56848876917777E-03 3.56848876917777E-03 -1.32835089116979E-02 -1.35747447408721E-03 -1.35747447408721E-03 9.00326402495919E-03 -1.25938406738620E-02 4.84112276442025E-03 2.43766881025066E-02 1.14801833412511E-03 1.14801833412511E-03 -1.66811764324578E-02 4.84112276442025E-03 -1.25938406738620E-02 2.43766881025066E-02 Scale of Primitive Cell (acell) [bohr] 1.18244918732091E+01 1.18244918732091E+01 2.99607057610361E+01 Real space primitive translations (rprimd) [bohr] 1.02400099621991E+01 -5.91224593660454E+00 0.00000000000000E+00 1.02400099621991E+01 5.91224593660454E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99607057610361E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62772957640815E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18242317315263E+01 1.18242317315263E+01 2.99607057610361E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.04650084513456E-05 0.00000000000000E+00 -7.40774657313507E-07 0.00000000000000E+00 -2.03213562531631E-05 0.00000000000000E+00 -7.40774657313507E-07 0.00000000000000E+00 1.42607501213291E-05 Total energy (etotal) [Ha]= -7.66759330332868E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.18309E-05 Relative =-4.15136E-07 --- Iteration: ( 81/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676064807177 -7.668E+01 1.625E-06 4.045E-02 1.033E-02 1.071E-02 ETOT 2 -76.675968499562 9.631E-05 1.468E-07 3.746E-03 9.325E-03 2.005E-03 ETOT 3 -76.675962176957 6.323E-06 4.458E-07 9.060E-04 2.511E-03 1.412E-03 ETOT 4 -76.675960355540 1.821E-06 8.682E-08 8.146E-05 7.363E-04 1.130E-03 ETOT 5 -76.675960389062 -3.352E-08 1.680E-08 3.246E-05 1.685E-04 1.017E-03 ETOT 6 -76.675960413703 -2.464E-08 8.124E-09 1.183E-05 1.120E-04 9.053E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.120E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.26015595E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.23925498E-05 sigma(3 1)= -3.91789359E-07 sigma(3 3)= -8.03017966E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87916687 2 1.90363 0.88637867 3 1.20000 2.59381990 4 1.90363 0.88637867 5 1.20000 2.59381990 6 1.90363 0.90261945 7 1.20000 2.58746088 8 1.41465 4.66551266 9 1.50737 2.64401702 10 1.41465 4.66551266 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633546168372874 Compensation charge over fine fft grid = 1.633516197309016 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04131 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00223 0.04131 38.78531 0.00000 -0.00015 0.00003 0.00000 0.02163 -0.04169 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01278 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01306 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01289 0.00000 0.00000 -0.01278 0.00000 0.00000 19.62882 0.00000 0.00000 -0.00102 0.02163 0.00000 -0.01306 0.00018 0.00000 19.53997 0.03831 0.00223 -0.04169 0.00000 0.00018 -0.01289 0.00000 0.03831 19.58160 Atom # 10 0.64683 -1.86344 0.00202 0.00194 0.00083 -0.01438 -0.01377 -0.00587 -1.86344 5.43802 -0.00549 -0.00525 -0.00225 0.03923 0.03751 0.01610 0.00202 -0.00549 -0.36401 -0.00081 -0.00153 1.26404 0.00435 0.00821 0.00194 -0.00525 -0.00081 -0.36284 0.00031 0.00435 1.25782 -0.00180 0.00083 -0.00225 -0.00153 0.00031 -0.36214 0.00821 -0.00180 1.25411 -0.01438 0.03923 1.26404 0.00435 0.00821 -1.84745 -0.02243 -0.04229 -0.01377 0.03751 0.00435 1.25782 -0.00180 -0.02243 -1.81586 0.00975 -0.00587 0.01610 0.00821 -0.00180 1.25411 -0.04229 0.00975 -1.79687 Augmentation waves occupancies Rhoij: Atom # 1 1.18344 -0.00148 0.00000 0.03412 -0.04715 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18180 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03412 -0.00001 0.00000 0.63778 0.23573 0.00000 -0.00060 -0.00036 -0.04715 0.00025 0.00000 0.23573 0.88774 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00459 0.03301 0.00149 -0.00136 0.01051 -0.00976 -0.00919 -0.00329 0.03301 0.00234 -0.02858 -0.02590 -0.01120 -0.00150 -0.00109 -0.00066 0.00149 -0.02858 1.87722 -0.02292 -0.01450 0.05172 0.00593 0.01338 -0.00136 -0.02590 -0.02292 1.80499 0.06872 0.00588 0.03547 0.00051 0.01051 -0.01120 -0.01450 0.06872 1.81793 0.01347 0.00050 0.03154 -0.00976 -0.00150 0.05172 0.00588 0.01347 0.00190 0.00041 0.00068 -0.00919 -0.00109 0.00593 0.03547 0.00050 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01338 0.00051 0.03154 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23142041030971E+00 -7.77156117237610E-16 3.61549247307947E-01 8.49702913168711E+00 -3.20705283620460E+00 2.87362978970893E-01 1.18734238102960E+01 -2.94622992611868E+00 -1.13176422659959E-01 8.49702913168710E+00 3.20705283620460E+00 2.87362978970893E-01 1.18734238102960E+01 2.94622992611868E+00 -1.13176422659960E-01 1.35722241737618E+01 0.00000000000000E+00 -2.69890072269217E-01 1.69493481707726E+01 8.88178419700125E-16 -7.45064427219215E-01 7.36152457973267E+00 -2.13502215979698E+00 3.36410984374534E+00 6.35970752153966E+00 6.66133814775094E-16 2.56545626139300E+00 7.36152457973269E+00 2.13502215979697E+00 3.36410984374534E+00 Reduced coordinates (xred) 1.57776461592562E-01 1.57776461592562E-01 1.20668675377908E-02 6.86081812323787E-01 1.43665493950123E-01 9.59086771256158E-03 8.28879955207548E-01 3.30577223314031E-01 -3.77731363239582E-03 1.43665493950124E-01 6.86081812323786E-01 9.59086771256158E-03 3.30577223314032E-01 8.28879955207548E-01 -3.77731363239584E-03 6.62673757721276E-01 6.62673757721276E-01 -9.00770165084465E-03 8.27564303348742E-01 8.27564303348742E-01 -2.48668578826181E-02 5.39982450237010E-01 1.78881177913169E-01 1.12278667897426E-01 3.10517364534427E-01 3.10517364534427E-01 8.56232480380688E-02 1.78881177913171E-01 5.39982450237010E-01 1.12278667897426E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.05252E-04 3.76618E-04 (free atoms) 1.15413165293992E-04 -0.00000000000000E+00 2.78448694516031E-04 -6.11193549843662E-05 2.38078403023447E-04 5.86165193063659E-04 -1.11008832724039E-04 -3.81637273052695E-05 -5.90211346738615E-04 -6.11193549843662E-05 -2.38078403023447E-04 5.86165193063659E-04 -1.11008832724039E-04 3.81637273052695E-05 -5.90211346738615E-04 -1.77624258586211E-04 -0.00000000000000E+00 9.05252311956135E-04 -1.21890301372066E-05 -0.00000000000000E+00 -8.96148102686270E-04 6.55189744556525E-05 -5.92511254163499E-04 -2.55616749285500E-04 2.87618549934930E-04 -0.00000000000000E+00 2.31772902135017E-04 6.55189744556525E-05 5.92511254163499E-04 -2.55616749285500E-04 Reduced forces (fred) -1.18188877537560E-03 -1.18188877537560E-03 -8.34292044732121E-03 2.03353862631004E-03 -7.81752845542114E-04 -1.75627671130533E-02 9.11142009590139E-04 1.36243038624325E-03 1.76839985603275E-02 -7.81752845542114E-04 2.03353862631004E-03 -1.75627671130533E-02 1.36243038624325E-03 9.11142009590139E-04 1.76839985603275E-02 1.81896161432445E-03 1.81896161432445E-03 -2.71233019660245E-02 1.24821790176041E-04 1.24821790176041E-04 2.68505203183811E-02 -4.17418785776690E-03 2.83229345107590E-03 7.65882637014481E-03 -2.94535839903521E-03 -2.94535839903521E-03 -6.94441353987343E-03 2.83229345107590E-03 -4.17418785776690E-03 7.65882637014481E-03 Scale of Primitive Cell (acell) [bohr] 1.18250602998832E+01 1.18250602998832E+01 2.99621460313253E+01 Real space primitive translations (rprimd) [bohr] 1.02405022196988E+01 -5.91253014994160E+00 0.00000000000000E+00 1.02405022196988E+01 5.91253014994160E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99621460313253E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62825277793186E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18248001456949E+01 1.18248001456949E+01 2.99621460313253E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.26015595036340E-05 0.00000000000000E+00 -3.91789359249243E-07 0.00000000000000E+00 -4.23925497682169E-05 0.00000000000000E+00 -3.91789359249243E-07 0.00000000000000E+00 -8.03017965666018E-06 Total energy (etotal) [Ha]= -7.66759604137029E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.73804E-05 Relative =-3.57093E-07 --- Iteration: ( 82/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679173554907 -7.668E+01 1.202E-04 1.463E+00 5.770E-02 5.764E-02 ETOT 2 -76.675985114236 3.188E-03 1.297E-05 1.750E-01 5.176E-02 7.279E-03 ETOT 3 -76.675718878816 2.662E-04 1.400E-05 2.405E-02 1.053E-02 5.116E-03 ETOT 4 -76.675674395627 4.448E-05 2.183E-06 4.638E-03 4.273E-03 4.357E-03 ETOT 5 -76.675673616829 7.788E-07 4.399E-07 7.761E-04 1.386E-03 4.991E-03 ETOT 6 -76.675675750768 -2.134E-06 8.242E-07 4.030E-04 4.904E-04 5.481E-03 ETOT 7 -76.675681569043 -5.818E-06 2.374E-07 1.357E-04 3.485E-04 5.492E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 3.485E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.52957963E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.52908956E-06 sigma(3 1)= -2.17993878E-06 sigma(3 3)= 3.14574474E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88379671 2 1.90363 0.88645425 3 1.20000 2.59402056 4 1.90363 0.88645425 5 1.20000 2.59402056 6 1.90363 0.90554269 7 1.20000 2.58813028 8 1.41465 4.66204280 9 1.50737 2.65207145 10 1.41465 4.66204280 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634902944094813 Compensation charge over fine fft grid = 1.634675453284674 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04214 0.00000 -0.00003 0.00014 0.00000 -0.00115 0.00223 0.04214 38.77423 0.00000 -0.00016 0.00004 0.00000 0.02434 -0.04200 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01160 0.00000 0.00000 -0.00003 -0.00016 0.00000 0.07303 -0.00003 0.00000 -0.01189 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01171 0.00000 0.00000 -0.01160 0.00000 0.00000 19.58668 0.00000 0.00000 -0.00115 0.02434 0.00000 -0.01189 0.00018 0.00000 19.49654 0.03831 0.00223 -0.04200 0.00000 0.00018 -0.01171 0.00000 0.03831 19.53899 Atom # 10 0.64701 -1.86401 0.00202 0.00200 0.00080 -0.01433 -0.01419 -0.00567 -1.86401 5.43989 -0.00547 -0.00541 -0.00217 0.03907 0.03867 0.01554 0.00202 -0.00547 -0.36432 -0.00087 -0.00149 1.26569 0.00470 0.00803 0.00200 -0.00541 -0.00087 -0.36316 0.00030 0.00470 1.25955 -0.00170 0.00080 -0.00217 -0.00149 0.00030 -0.36246 0.00803 -0.00170 1.25581 -0.01433 0.03907 1.26569 0.00470 0.00803 -1.85611 -0.02422 -0.04135 -0.01419 0.03867 0.00470 1.25955 -0.00170 -0.02422 -1.82492 0.00925 -0.00567 0.01554 0.00803 -0.00170 1.25581 -0.04135 0.00925 -1.80583 Augmentation waves occupancies Rhoij: Atom # 1 1.18635 -0.00149 0.00000 0.03798 -0.04804 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19120 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03798 -0.00001 0.00000 0.63703 0.23731 0.00000 -0.00060 -0.00036 -0.04804 0.00025 0.00000 0.23731 0.89263 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00520 0.03301 -0.00075 0.00024 0.00968 -0.00982 -0.00938 -0.00319 0.03301 0.00235 -0.02840 -0.02674 -0.01077 -0.00150 -0.00113 -0.00064 -0.00075 -0.02840 1.88020 -0.02210 -0.01310 0.05174 0.00652 0.01313 0.00024 -0.02674 -0.02210 1.80747 0.06890 0.00650 0.03574 0.00068 0.00968 -0.01077 -0.01310 0.06890 1.81319 0.01323 0.00066 0.03137 -0.00982 -0.00150 0.05174 0.00650 0.01323 0.00190 0.00044 0.00067 -0.00938 -0.00113 0.00652 0.03574 0.00066 0.00044 0.00107 0.00011 -0.00319 -0.00064 0.01313 0.00068 0.03137 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23277152038701E+00 -8.88178419700125E-16 3.48460925814208E-01 8.49948295788807E+00 -3.21521436248598E+00 2.99865521951465E-01 1.18755374311564E+01 -2.94473267190011E+00 -1.01456100967457E-01 8.49948295788805E+00 3.21521436248598E+00 2.99865521951464E-01 1.18755374311564E+01 2.94473267190010E+00 -1.01456100967458E-01 1.35735732541153E+01 0.00000000000000E+00 -2.78008623080774E-01 1.69470958494164E+01 3.55271367880050E-15 -7.53310549427084E-01 7.33964932659328E+00 -2.12554206112315E+00 3.37260167153071E+00 6.36864980217079E+00 1.11022302462516E-15 2.52710750614634E+00 7.33964932659329E+00 2.12554206112314E+00 3.37260167153070E+00 Reduced coordinates (xred) 1.57884100740502E-01 1.57884100740502E-01 1.16331092811145E-02 6.87073149769252E-01 1.43132891766727E-01 1.00107878045407E-02 8.29075354370486E-01 3.30894372103617E-01 -3.38703660111232E-03 1.43132891766726E-01 6.87073149769251E-01 1.00107878045407E-02 3.30894372103618E-01 8.29075354370484E-01 -3.38703660111235E-03 6.62914590018650E-01 6.62914590018650E-01 -9.28111146417364E-03 8.27672779061070E-01 8.27672779061071E-01 -2.51487133704457E-02 5.38254740537192E-01 1.78661952382127E-01 1.12591802696136E-01 3.11036069393031E-01 3.11036069393031E-01 8.43656077519563E-02 1.78661952382128E-01 5.38254740537192E-01 1.12591802696136E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.49200E-03 1.85687E-03 (free atoms) 7.14210325355078E-04 -0.00000000000000E+00 6.34091687373684E-05 -3.99053994460610E-04 1.80635765253986E-03 1.15909561667013E-03 -8.28707865446823E-04 2.56625019417941E-04 -2.50627292275851E-04 -3.99053994460610E-04 -1.80635765253986E-03 1.15909561667013E-03 -8.28707865446823E-04 -2.56625019417941E-04 -2.50627292275851E-04 -1.02151174610014E-03 -0.00000000000000E+00 7.43649089446682E-04 9.19174736196706E-04 -0.00000000000000E+00 2.48831631100428E-04 1.96112620815908E-03 -5.49199544605342E-03 -2.49449511057100E-03 -2.07860201195495E-03 -0.00000000000000E+00 2.11616368306897E-03 1.96112620815908E-03 5.49199544605342E-03 -2.49449511057100E-03 Reduced forces (fred) -7.31194207822456E-03 -7.31194207822456E-03 -1.89937334115853E-03 1.47627600473933E-02 -6.59189051500598E-03 -3.47198261386373E-02 1.00010476355923E-02 6.96724222749183E-03 7.50734959934842E-03 -6.59189051500598E-03 1.47627600473933E-02 -3.47198261386373E-02 6.96724222749183E-03 1.00010476355923E-02 7.50734959934842E-03 1.04580323954247E-02 1.04580323954247E-02 -2.22754419242126E-02 -9.41032661141696E-03 -9.41032661141696E-03 -7.45356193686576E-03 -5.25406352814339E-02 1.23854016392479E-02 7.47207006023510E-02 2.12803105409313E-02 2.12803105409313E-02 -6.33880709238874E-02 1.23854016392479E-02 -5.25406352814339E-02 7.47207006023510E-02 Scale of Primitive Cell (acell) [bohr] 1.18219393221344E+01 1.18219393221344E+01 2.99542381485154E+01 Real space primitive translations (rprimd) [bohr] 1.02377994529683E+01 -5.91096966106718E+00 0.00000000000000E+00 1.02377994529683E+01 5.91096966106718E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99542381485154E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62538073140278E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18216792366083E+01 1.18216792366083E+01 2.99542381485154E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.52957963470196E-05 0.00000000000000E+00 -2.17993877633862E-06 0.00000000000000E+00 -9.52908955696805E-06 0.00000000000000E+00 -2.17993877633862E-06 0.00000000000000E+00 3.14574473931483E-05 Total energy (etotal) [Ha]= -7.66756815690427E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.78845E-04 Relative = 3.63667E-06 --- Iteration: ( 83/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.682109466818 -7.668E+01 1.019E-04 2.498E+00 7.999E-02 8.196E-02 ETOT 2 -76.676383776493 5.726E-03 9.305E-06 2.222E-01 7.244E-02 1.301E-02 ETOT 3 -76.676013517000 3.703E-04 2.660E-05 5.510E-02 1.930E-02 6.292E-03 ETOT 4 -76.675905499283 1.080E-04 5.318E-06 4.398E-03 5.665E-03 3.399E-03 ETOT 5 -76.675905007962 4.913E-07 7.901E-07 1.800E-03 1.313E-03 2.649E-03 ETOT 6 -76.675903164273 1.844E-06 8.138E-07 6.010E-04 7.565E-04 2.028E-03 ETOT 7 -76.675906806651 -3.642E-06 2.844E-07 2.257E-04 3.727E-04 1.919E-03 ETOT 8 -76.675914538697 -7.732E-06 1.898E-07 1.233E-04 3.618E-04 1.660E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 3.618E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.06621862E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.82297862E-05 sigma(3 1)= 3.91054994E-07 sigma(3 3)= -3.60934906E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87730492 2 1.90363 0.88544574 3 1.20000 2.59157230 4 1.90363 0.88544574 5 1.20000 2.59157230 6 1.90363 0.90161904 7 1.20000 2.58904616 8 1.41465 4.66250450 9 1.50737 2.63391089 10 1.41465 4.66250450 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632838385093075 Compensation charge over fine fft grid = 1.632838481161884 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04071 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04071 38.79230 0.00000 -0.00014 0.00003 0.00000 0.02043 -0.04161 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01364 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01391 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01375 0.00000 0.00000 -0.01364 0.00000 0.00000 19.65902 0.00000 0.00000 -0.00096 0.02043 0.00000 -0.01391 0.00018 0.00000 19.57070 0.03832 0.00222 -0.04161 0.00000 0.00018 -0.01375 0.00000 0.03832 19.61196 Atom # 10 0.64667 -1.86290 0.00203 0.00191 0.00084 -0.01439 -0.01359 -0.00596 -1.86290 5.43625 -0.00549 -0.00518 -0.00228 0.03926 0.03700 0.01633 0.00203 -0.00549 -0.36371 -0.00078 -0.00154 1.26243 0.00419 0.00829 0.00191 -0.00518 -0.00078 -0.36254 0.00032 0.00419 1.25620 -0.00184 0.00084 -0.00228 -0.00154 0.00032 -0.36184 0.00829 -0.00184 1.25249 -0.01439 0.03926 1.26243 0.00419 0.00829 -1.83895 -0.02164 -0.04269 -0.01359 0.03700 0.00419 1.25620 -0.00184 -0.02164 -1.80731 0.00996 -0.00596 0.01633 0.00829 -0.00184 1.25249 -0.04269 0.00996 -1.78829 Augmentation waves occupancies Rhoij: Atom # 1 1.18218 -0.00147 0.00000 0.03246 -0.04671 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17772 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03246 -0.00001 0.00000 0.63794 0.23509 0.00000 -0.00060 -0.00036 -0.04671 0.00025 0.00000 0.23509 0.88556 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00430 0.03299 0.00249 -0.00203 0.01088 -0.00972 -0.00911 -0.00334 0.03299 0.00233 -0.02862 -0.02553 -0.01139 -0.00149 -0.00107 -0.00067 0.00249 -0.02862 1.87571 -0.02330 -0.01524 0.05168 0.00567 0.01348 -0.00203 -0.02553 -0.02330 1.80369 0.06850 0.00562 0.03535 0.00043 0.01088 -0.01139 -0.01524 0.06850 1.81979 0.01357 0.00043 0.03160 -0.00972 -0.00149 0.05168 0.00562 0.01357 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00567 0.03535 0.00043 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01348 0.00043 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23075701383795E+00 0.00000000000000E+00 3.67307578032128E-01 8.49600713205237E+00 -3.20358163815875E+00 2.82051206456297E-01 1.18724948171521E+01 -2.94687611674816E+00 -1.18284802002520E-01 8.49600713205237E+00 3.20358163815875E+00 2.82051206456297E-01 1.18724948171521E+01 2.94687611674816E+00 -1.18284802002520E-01 1.35716124988234E+01 0.00000000000000E+00 -2.66594494798937E-01 1.69502680903752E+01 0.00000000000000E+00 -7.41606974052281E-01 7.37102275501313E+00 -2.13900161385573E+00 3.36053957146318E+00 6.35571376106079E+00 0.00000000000000E+00 2.58193631984280E+00 7.37102275501313E+00 2.13900161385573E+00 3.36053957146318E+00 Reduced coordinates (xred) 1.57726337983756E-01 1.57726337983756E-01 1.22576762954748E-02 6.85661279295617E-01 1.43892962439571E-01 9.41252670585253E-03 8.28796062760850E-01 3.30440068102468E-01 -3.94736428088179E-03 1.43892962439571E-01 6.85661279295617E-01 9.41252670585253E-03 3.30440068102468E-01 8.28796062760850E-01 -3.94736428088179E-03 6.62569401166777E-01 6.62569401166777E-01 -8.89671004586562E-03 8.27516183447614E-01 8.27516183447614E-01 -2.47486814051092E-02 5.40721940687486E-01 1.78988282869097E-01 1.12146900060761E-01 3.10287481389451E-01 3.10287481389451E-01 8.61635901816167E-02 1.78988282869097E-01 5.40721940687486E-01 1.12146900060761E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66032E-03 7.52374E-04 (free atoms) -1.67031841747734E-04 -0.00000000000000E+00 4.63104269552262E-04 7.61265483687407E-05 -4.37829953134380E-04 4.85225349284312E-04 2.03618488623337E-04 -1.44362699390503E-04 -8.99441627622428E-04 7.61265483687407E-05 4.37829953134380E-04 4.85225349284312E-04 2.03618488623337E-04 1.44362699390503E-04 -8.99441627622428E-04 1.76791335697668E-04 -0.00000000000000E+00 1.15929894407361E-03 -3.95576456479588E-04 -0.00000000000000E+00 -1.66031865080970E-03 -8.63730090439677E-04 1.52426651402969E-03 7.05021130508861E-04 1.55378706942485E-03 -0.00000000000000E+00 -5.43694267157664E-04 -8.63730090439677E-04 -1.52426651402969E-03 7.05021130508861E-04 Reduced forces (fred) 1.71068225243504E-03 1.71068225243504E-03 -1.38771577520265E-02 -3.36863557099623E-03 1.80931210463316E-03 -1.45400272897736E-02 -2.93903478883617E-03 -1.23174523862303E-03 2.69522312271563E-02 1.80931210463316E-03 -3.36863557099623E-03 -1.45400272897736E-02 -1.23174523862303E-03 -2.93903478883617E-03 2.69522312271563E-02 -1.81063560814379E-03 -1.81063560814379E-03 -3.47389894379967E-02 4.05135701372910E-03 4.05135701372910E-03 4.97523027766380E-02 1.78593092824449E-02 -1.67260614972102E-04 -2.11263209817577E-02 -1.59133488316709E-02 -1.59133488316709E-02 1.62920785021350E-02 -1.67260614972102E-04 1.78593092824449E-02 -2.11263209817577E-02 Scale of Primitive Cell (acell) [bohr] 1.18263897628771E+01 1.18263897628771E+01 2.99655146031004E+01 Real space primitive translations (rprimd) [bohr] 1.02416535346515E+01 -5.91319488143854E+00 0.00000000000000E+00 1.02416535346515E+01 5.91319488143854E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99655146031004E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62947666263288E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18261295794402E+01 1.18261295794402E+01 2.99655146031004E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.06621862100431E-05 0.00000000000000E+00 3.91054994217498E-07 0.00000000000000E+00 -6.82297861778499E-05 0.00000000000000E+00 3.91054994217498E-07 0.00000000000000E+00 -3.60934906075042E-05 Total energy (etotal) [Ha]= -7.66759145386974E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.32970E-04 Relative =-3.03837E-06 --- Iteration: ( 84/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675997503793 -7.668E+01 1.017E-06 2.557E-02 8.129E-03 7.265E-03 ETOT 2 -76.675942846843 5.466E-05 1.660E-07 2.624E-03 7.243E-03 2.119E-03 ETOT 3 -76.675939535256 3.312E-06 3.161E-07 6.747E-04 2.312E-03 1.613E-03 ETOT 4 -76.675938557145 9.781E-07 6.613E-08 6.938E-05 5.496E-04 2.163E-03 ETOT 5 -76.675938714534 -1.574E-07 2.028E-08 1.442E-05 1.757E-04 2.193E-03 ETOT 6 -76.675938880110 -1.656E-07 2.113E-08 5.819E-06 5.026E-05 2.235E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 5.026E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.83720016E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.37492591E-05 sigma(3 1)= 6.49365486E-07 sigma(3 3)= -5.02242259E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87713218 2 1.90363 0.88621675 3 1.20000 2.59112249 4 1.90363 0.88621675 5 1.20000 2.59112249 6 1.90363 0.90191828 7 1.20000 2.58926716 8 1.41465 4.66425448 9 1.50737 2.63414008 10 1.41465 4.66425448 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632820095321677 Compensation charge over fine fft grid = 1.632763628882189 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04146 0.00000 -0.00003 0.00014 0.00000 -0.00095 0.00222 0.04146 38.78581 0.00000 -0.00014 0.00002 0.00000 0.02023 -0.04151 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01281 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01265 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62216 0.00000 0.00000 -0.00095 0.02023 0.00000 -0.01281 0.00018 0.00000 19.53400 0.03833 0.00222 -0.04151 0.00000 0.00018 -0.01265 0.00000 0.03833 19.57517 Atom # 10 0.64690 -1.86367 0.00202 0.00191 0.00084 -0.01439 -0.01354 -0.00599 -1.86367 5.43879 -0.00549 -0.00516 -0.00230 0.03927 0.03688 0.01641 0.00202 -0.00549 -0.36414 -0.00077 -0.00154 1.26477 0.00414 0.00832 0.00191 -0.00516 -0.00077 -0.36297 0.00032 0.00414 1.25854 -0.00185 0.00084 -0.00230 -0.00154 0.00032 -0.36228 0.00832 -0.00185 1.25483 -0.01439 0.03927 1.26477 0.00414 0.00832 -1.85134 -0.02138 -0.04284 -0.01354 0.03688 0.00414 1.25854 -0.00185 -0.02138 -1.81966 0.01000 -0.00599 0.01641 0.00832 -0.00185 1.25483 -0.04284 0.01000 -1.80064 Augmentation waves occupancies Rhoij: Atom # 1 1.18215 -0.00147 0.00000 0.03208 -0.04646 0.00000 -0.00006 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 0.03208 -0.00001 0.00000 0.63822 0.23497 0.00000 -0.00060 -0.00036 -0.04646 0.00025 0.00000 0.23497 0.88525 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00428 0.03300 0.00284 -0.00216 0.01104 -0.00970 -0.00908 -0.00335 0.03300 0.00233 -0.02863 -0.02544 -0.01145 -0.00149 -0.00107 -0.00067 0.00284 -0.02863 1.87526 -0.02341 -0.01557 0.05167 0.00559 0.01351 -0.00216 -0.02544 -0.02341 1.80343 0.06836 0.00552 0.03532 0.00041 0.01104 -0.01145 -0.01557 0.06836 1.82057 0.01360 0.00041 0.03164 -0.00970 -0.00149 0.05167 0.00552 0.01360 0.00190 0.00039 0.00069 -0.00908 -0.00107 0.00559 0.03532 0.00041 0.00039 0.00104 0.00010 -0.00335 -0.00067 0.01351 0.00041 0.03164 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23032501670077E+00 7.77156117237610E-16 3.69490118794814E-01 8.49573624095008E+00 -3.20262792080678E+00 2.80505578301958E-01 1.18721487351511E+01 -2.94704025419125E+00 -1.19971688016589E-01 8.49573624095008E+00 3.20262792080678E+00 2.80505578301958E-01 1.18721487351511E+01 2.94704025419125E+00 -1.19971688016589E-01 1.35713421791358E+01 0.00000000000000E+00 -2.66096638646700E-01 1.69505303527786E+01 0.00000000000000E+00 -7.40579726636630E-01 7.37428514796208E+00 -2.14014511330370E+00 3.35939266943707E+00 6.35429434018887E+00 -4.44089209850063E-16 2.58731021549392E+00 7.37428514796209E+00 2.14014511330370E+00 3.35939266943707E+00 Reduced coordinates (xred) 1.57699586732364E-01 1.57699586732364E-01 1.23300687584576E-02 6.85542801788983E-01 1.43955212967037E-01 9.36061045116798E-03 8.28763295201338E-01 3.30397432885810E-01 -4.00351480883369E-03 1.43955212967037E-01 6.85542801788983E-01 9.36061045116798E-03 3.30397432885810E-01 8.28763295201337E-01 -4.00351480883368E-03 6.62532420728074E-01 6.62532420728074E-01 -8.87977697917882E-03 8.27499281870307E-01 8.27499281870308E-01 -2.47135132607435E-02 5.40958482845867E-01 1.79044435911799E-01 1.12104601703353E-01 3.10207049211113E-01 3.10207049211113E-01 8.63398267876694E-02 1.79044435911800E-01 5.40958482845867E-01 1.12104601703353E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.23458E-03 8.31479E-04 (free atoms) -3.40387001029600E-04 -0.00000000000000E+00 -4.39379943951323E-05 1.62949976002826E-04 -7.32288295166553E-04 2.09289761578185E-06 3.17554986323636E-04 -1.73883363555667E-04 -7.54876607568041E-05 1.62949976002826E-04 7.32288295166553E-04 2.09289761578185E-06 3.17554986323636E-04 1.73883363555667E-04 -7.54876607568041E-05 2.63476186286066E-04 -0.00000000000000E+00 1.74735960980804E-04 -5.23959897878740E-04 -0.00000000000000E+00 -7.18368110041965E-04 -1.18310977795928E-03 2.23457830330035E-03 7.17881015810917E-04 2.00608034388791E-03 -0.00000000000000E+00 -7.01402361883496E-04 -1.18310977795928E-03 -2.23457830330035E-03 7.17881015810917E-04 Reduced forces (fred) 3.48625087601453E-03 3.48625087601453E-03 1.31667187642628E-03 -5.99925594796075E-03 2.66138173497341E-03 -6.27170053816761E-05 -4.28064802322090E-03 -2.22416177212899E-03 2.26210780223284E-03 2.66138173497341E-03 -5.99925594796075E-03 -6.27170053816761E-05 -2.22416177212899E-03 -4.28064802322090E-03 2.26210780223284E-03 -2.69852868197187E-03 -2.69852868197187E-03 -5.23624095252814E-03 5.36640837473519E-03 5.36640837473519E-03 2.15270428346757E-02 2.53314067302529E-02 -1.09653590759639E-03 -2.15124462814187E-02 -2.05463173830971E-02 -2.05463173830971E-02 2.10186372105614E-02 -1.09653590759639E-03 2.53314067302529E-02 -2.15124462814187E-02 Scale of Primitive Cell (acell) [bohr] 1.18268143026434E+01 1.18268143026434E+01 2.99665902950760E+01 Real space primitive translations (rprimd) [bohr] 1.02420211860892E+01 -5.91340715132171E+00 0.00000000000000E+00 1.02420211860892E+01 5.91340715132171E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665902950760E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986754586581E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18265541098666E+01 1.18265541098666E+01 2.99665902950760E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.83720016077050E-06 0.00000000000000E+00 6.49365485627218E-07 0.00000000000000E+00 -3.37492590662968E-05 0.00000000000000E+00 6.49365485627218E-07 0.00000000000000E+00 -5.02242258565972E-06 Total energy (etotal) [Ha]= -7.66759388801096E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.43414E-05 Relative =-3.17458E-07 --- Iteration: ( 85/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675998722622 -7.668E+01 9.131E-05 1.920E-02 6.766E-03 7.950E-03 ETOT 2 -76.675956195194 4.253E-05 1.663E-07 2.371E-03 6.039E-03 2.597E-03 ETOT 3 -76.675952616627 3.579E-06 1.932E-07 3.144E-04 1.273E-03 1.739E-03 ETOT 4 -76.675952054134 5.625E-07 1.821E-08 6.604E-05 4.710E-04 1.804E-03 ETOT 5 -76.675952049537 4.597E-09 6.629E-09 9.637E-06 1.632E-04 1.729E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.632E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.74257592E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.66307868E-05 sigma(3 1)= 4.55276759E-07 sigma(3 3)= 2.66292367E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87754264 2 1.90363 0.88577662 3 1.20000 2.59183003 4 1.90363 0.88577662 5 1.20000 2.59183003 6 1.90363 0.90177984 7 1.20000 2.58925775 8 1.41465 4.66332185 9 1.50737 2.63392478 10 1.41465 4.66332185 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633024621909768 Compensation charge over fine fft grid = 1.633004628125998 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04162 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04162 38.78385 0.00000 -0.00015 0.00002 0.00000 0.02054 -0.04156 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01230 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01258 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01241 0.00000 0.00000 -0.01230 0.00000 0.00000 19.61380 0.00000 0.00000 -0.00097 0.02054 0.00000 -0.01258 0.00018 0.00000 19.52549 0.03832 0.00222 -0.04156 0.00000 0.00018 -0.01241 0.00000 0.03832 19.56675 Atom # 10 0.64695 -1.86382 0.00203 0.00191 0.00084 -0.01439 -0.01359 -0.00596 -1.86382 5.43928 -0.00549 -0.00518 -0.00229 0.03927 0.03701 0.01635 0.00203 -0.00549 -0.36423 -0.00077 -0.00154 1.26522 0.00418 0.00830 0.00191 -0.00518 -0.00077 -0.36305 0.00032 0.00418 1.25899 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36236 0.00830 -0.00184 1.25528 -0.01439 0.03927 1.26522 0.00418 0.00830 -1.85370 -0.02158 -0.04273 -0.01359 0.03701 0.00418 1.25899 -0.00184 -0.02158 -1.82202 0.00995 -0.00596 0.01635 0.00830 -0.00184 1.25528 -0.04273 0.00995 -1.80303 Augmentation waves occupancies Rhoij: Atom # 1 1.18248 -0.00147 0.00000 0.03256 -0.04655 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17790 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03256 -0.00001 0.00000 0.63817 0.23513 0.00000 -0.00060 -0.00036 -0.04655 0.00025 0.00000 0.23513 0.88583 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00437 0.03300 0.00257 -0.00198 0.01092 -0.00971 -0.00911 -0.00334 0.03300 0.00234 -0.02862 -0.02554 -0.01141 -0.00149 -0.00107 -0.00067 0.00257 -0.02862 1.87569 -0.02331 -0.01536 0.05168 0.00566 0.01348 -0.00198 -0.02554 -0.02331 1.80380 0.06844 0.00560 0.03534 0.00043 0.01092 -0.01141 -0.01536 0.06844 1.82009 0.01358 0.00042 0.03161 -0.00971 -0.00149 0.05168 0.00560 0.01358 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00566 0.03534 0.00042 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01348 0.00043 0.03161 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23051888275733E+00 6.66133814775094E-16 3.67922025798792E-01 8.49599498888862E+00 -3.20353610379962E+00 2.81892855507946E-01 1.18723954940946E+01 -2.94687492725005E+00 -1.18610182387163E-01 8.49599498888862E+00 3.20353610379961E+00 2.81892855507946E-01 1.18723954940946E+01 2.94687492725005E+00 -1.18610182387163E-01 1.35715053309185E+01 0.00000000000000E+00 -2.66909631886786E-01 1.69502856881760E+01 3.55271367880050E-15 -7.41475237204908E-01 7.37175048996638E+00 -2.13910481065043E+00 3.36032887326792E+00 6.35538506453576E+00 -2.22044604925031E-16 2.58294831526372E+00 7.37175048996639E+00 2.13910481065042E+00 3.36032887326791E+00 Reduced coordinates (xred) 1.57713761769117E-01 1.57713761769118E-01 1.22781074540695E-02 6.85652703553935E-01 1.43895352531426E-01 9.40718556587271E-03 8.28786117812227E-01 3.30433328065894E-01 -3.95819891819358E-03 1.43895352531426E-01 6.85652703553934E-01 9.40718556587270E-03 3.30433328065894E-01 8.28786117812227E-01 -3.95819891819357E-03 6.62560175714525E-01 6.62560175714525E-01 -8.90717301775317E-03 8.27512054862764E-01 8.27512054862765E-01 -2.47441359814436E-02 5.40762935486521E-01 1.79014006107210E-01 1.12139192801572E-01 3.10269564239069E-01 3.10269564239069E-01 8.61968426442051E-02 1.79014006107211E-01 5.40762935486521E-01 1.12139192801572E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.72949E-03 6.64094E-04 (free atoms) -2.84687944879352E-04 -0.00000000000000E+00 -8.68700892144891E-05 1.92378347828505E-04 -6.37328811148376E-04 9.68137254487164E-05 2.43630042333768E-04 -1.17916979187487E-04 2.07782612876727E-05 1.92378347828505E-04 6.37328811148376E-04 9.68137254487164E-05 2.43630042333768E-04 1.17916979187487E-04 2.07782612876727E-05 1.66826414680452E-04 -0.00000000000000E+00 1.15872516981291E-04 -4.45691476374662E-04 -0.00000000000000E+00 -6.14592314352705E-04 -9.94497063198360E-04 1.72948843558602E-03 4.45042128598020E-04 1.68053035264574E-03 -0.00000000000000E+00 -5.39678344082915E-04 -9.94497063198360E-04 -1.72948843558602E-03 4.45042128598020E-04 Reduced forces (fred) 2.91569287077334E-03 2.91569287077334E-03 2.60312261679412E-03 -5.73895644045682E-03 1.79838791731520E-03 -2.90109058952843E-03 -3.19245980397224E-03 -1.79791924309149E-03 -6.22635044866247E-04 1.79838791731520E-03 -5.73895644045682E-03 -2.90109058952843E-03 -1.79791924309149E-03 -3.19245980397224E-03 -6.22635044866247E-04 -1.70858863780343E-03 -1.70858863780343E-03 -3.47220052778015E-03 4.56464519697441E-03 4.56464519697441E-03 1.84166859740317E-02 2.04122195583913E-02 -4.15080524908320E-05 -1.33359967838789E-02 -1.72115133656394E-02 -1.72115133656394E-02 1.61718367735015E-02 -4.15080524908320E-05 2.04122195583913E-02 -1.33359967838789E-02 Scale of Primitive Cell (acell) [bohr] 1.18264610447954E+01 1.18264610447954E+01 2.99656952160691E+01 Real space primitive translations (rprimd) [bohr] 1.02417152647928E+01 -5.91323052239769E+00 0.00000000000000E+00 1.02417152647928E+01 5.91323052239769E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99656952160691E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62954229152475E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18262008597903E+01 1.18262008597903E+01 2.99656952160691E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.74257591506379E-07 0.00000000000000E+00 4.55276759216816E-07 0.00000000000000E+00 -2.66307867837082E-05 0.00000000000000E+00 4.55276759216816E-07 0.00000000000000E+00 2.66292367335964E-06 Total energy (etotal) [Ha]= -7.66759520495372E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31694E-05 Relative =-1.71754E-07 --- Iteration: ( 86/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.689107474786 -7.669E+01 5.571E+01 5.780E+00 1.158E-01 1.167E-01 ETOT 2 -76.676499912718 1.261E-02 1.746E+00 6.333E-01 1.038E-01 1.292E-02 ETOT 3 -76.675499588038 1.000E-03 1.129E-01 9.322E-02 1.984E-02 7.576E-03 ETOT 4 -76.675313967351 1.856E-04 1.410E-02 1.659E-02 8.411E-03 5.579E-03 ETOT 5 -76.675305616603 8.351E-06 5.430E-02 3.269E-03 2.706E-03 6.861E-03 ETOT 6 -76.675304394890 1.222E-06 4.322E-03 1.602E-03 9.644E-04 7.825E-03 ETOT 7 -76.675316816609 -1.242E-05 7.336E-04 5.141E-04 6.840E-04 7.835E-03 ETOT 8 -76.675333587055 -1.677E-05 2.633E-05 3.005E-04 3.507E-04 7.889E-03 ETOT 9 -76.675364230295 -3.064E-05 2.008E-06 1.569E-04 4.961E-04 7.924E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.961E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.43921414E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.48555334E-06 sigma(3 1)= -2.90858331E-06 sigma(3 3)= 4.26649010E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88550449 2 1.90363 0.88603011 3 1.20000 2.59626644 4 1.90363 0.88603011 5 1.20000 2.59626644 6 1.90363 0.90622052 7 1.20000 2.58327618 8 1.41465 4.65969303 9 1.50737 2.65077913 10 1.41465 4.65969303 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635374524651643 Compensation charge over fine fft grid = 1.635343660399507 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33797 0.04234 0.00000 -0.00004 0.00013 0.00000 -0.00123 0.00223 0.04234 38.77080 0.00000 -0.00016 0.00004 0.00000 0.02570 -0.04210 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01132 0.00000 0.00000 -0.00004 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01162 0.00018 0.00013 0.00004 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01143 0.00000 0.00000 -0.01132 0.00000 0.00000 19.57635 0.00000 0.00000 -0.00123 0.02570 0.00000 -0.01162 0.00018 0.00000 19.48544 0.03826 0.00223 -0.04210 0.00000 0.00018 -0.01143 0.00000 0.03826 19.52842 Atom # 10 0.64703 -1.86409 0.00201 0.00203 0.00078 -0.01429 -0.01441 -0.00554 -1.86409 5.44016 -0.00545 -0.00549 -0.00212 0.03892 0.03928 0.01517 0.00201 -0.00545 -0.36435 -0.00090 -0.00147 1.26586 0.00487 0.00792 0.00203 -0.00549 -0.00090 -0.36320 0.00029 0.00487 1.25976 -0.00165 0.00078 -0.00212 -0.00147 0.00029 -0.36249 0.00792 -0.00165 1.25598 -0.01429 0.03892 1.26586 0.00487 0.00792 -1.85698 -0.02512 -0.04076 -0.01441 0.03928 0.00487 1.25976 -0.00165 -0.02512 -1.82605 0.00899 -0.00554 0.01517 0.00792 -0.00165 1.25598 -0.04076 0.00899 -1.80679 Augmentation waves occupancies Rhoij: Atom # 1 1.18781 -0.00150 0.00000 0.03981 -0.04866 0.00000 -0.00007 0.00023 -0.00150 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19599 0.00000 0.00000 -0.00171 0.00000 0.00000 0.03981 -0.00001 0.00000 0.63592 0.23773 0.00000 -0.00059 -0.00035 -0.04866 0.00025 0.00000 0.23773 0.89492 0.00000 -0.00036 -0.00119 0.00000 0.00000 -0.00171 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 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00540 0.03298 -0.00175 0.00103 0.00933 -0.00983 -0.00949 -0.00311 0.03298 0.00236 -0.02827 -0.02718 -0.01049 -0.00150 -0.00115 -0.00062 -0.00175 -0.02827 1.88122 -0.02179 -0.01250 0.05171 0.00682 0.01298 0.00103 -0.02718 -0.02179 1.80890 0.06871 0.00682 0.03588 0.00076 0.00933 -0.01049 -0.01250 0.06871 1.81068 0.01308 0.00074 0.03124 -0.00983 -0.00150 0.05171 0.00682 0.01308 0.00190 0.00046 0.00066 -0.00949 -0.00115 0.00682 0.03588 0.00074 0.00046 0.00108 0.00011 -0.00311 -0.00062 0.01298 0.00076 0.03124 0.00066 0.00011 0.00089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23329988959538E+00 0.00000000000000E+00 3.40949872721259E-01 8.50143009736587E+00 -3.22094905475257E+00 3.07590564863074E-01 1.18762498729324E+01 -2.94377701173357E+00 -9.32674991501164E-02 8.50143009736587E+00 3.22094905475257E+00 3.07590564863074E-01 1.18762498729324E+01 2.94377701173357E+00 -9.32674991501164E-02 1.35730804879947E+01 0.00000000000000E+00 -2.83609633219581E-01 1.69451933196352E+01 0.00000000000000E+00 -7.59054211011505E-01 7.32839170794306E+00 -2.12114399093085E+00 3.37622556361840E+00 6.37466925844291E+00 0.00000000000000E+00 2.50566145838747E+00 7.32839170794306E+00 2.12114399093085E+00 3.37622556361840E+00 Reduced coordinates (xred) 1.57931464489556E-01 1.57931464489556E-01 1.13839123468273E-02 6.87747217409808E-01 1.42762386634748E-01 1.02700845762597E-02 8.29142495869140E-01 3.31055196347301E-01 -3.11409130808134E-03 1.42762386634748E-01 6.87747217409808E-01 1.02700845762597E-02 3.31055196347301E-01 8.29142495869140E-01 -3.11409130808134E-03 6.62981026288866E-01 6.62981026288866E-01 -9.46938967748800E-03 8.27692848918985E-01 8.27692848918985E-01 -2.53439208986287E-02 5.37406268171365E-01 1.78508539801121E-01 1.12728171952630E-01 3.11372556211738E-01 3.11372556211738E-01 8.36610677852520E-02 1.78508539801121E-01 5.37406268171365E-01 1.12728171952630E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.92420E-03 2.71580E-03 (free atoms) 1.28459437893172E-03 -0.00000000000000E+00 4.46313642420624E-04 -8.92075277533176E-04 2.87424957848519E-03 1.50815886454276E-03 -1.07557128788902E-03 2.52556652166539E-04 -7.77309976680552E-04 -8.92075277533176E-04 -2.87424957848519E-03 1.50815886454276E-03 -1.07557128788902E-03 -2.52556652166539E-04 -7.77309976680552E-04 -1.30994384873970E-03 -0.00000000000000E+00 1.40365260441208E-03 1.51192050945350E-03 -0.00000000000000E+00 4.50263434320101E-04 2.93881198377624E-03 -7.92420322230089E-03 -3.39859674992954E-03 -3.42890187635362E-03 -0.00000000000000E+00 3.03526604298186E-03 2.93881198377624E-03 7.92420322230089E-03 -3.39859674992954E-03 Reduced forces (fred) -1.31496243544599E-02 -1.31496243544599E-02 -1.33671601590892E-02 2.61189239133478E-02 -7.85564176320022E-03 -4.51695829380312E-02 1.25026309078937E-02 9.51732906413265E-03 2.32805497389535E-02 -7.85564176320022E-03 2.61189239133478E-02 -4.51695829380312E-02 9.51732906413265E-03 1.25026309078937E-02 2.32805497389535E-02 1.34091117156274E-02 1.34091117156274E-02 -4.20396048597953E-02 -1.54766259911946E-02 -1.54766259911946E-02 -1.34854570155981E-02 -7.69161914375299E-02 1.67504702280387E-02 1.01788479568038E-01 3.50996177173444E-02 3.50996177173444E-02 -9.09066707034375E-02 1.67504702280387E-02 -7.69161914375299E-02 1.01788479568038E-01 Scale of Primitive Cell (acell) [bohr] 1.18203255315266E+01 1.18203255315266E+01 2.99501491520429E+01 Real space primitive translations (rprimd) [bohr] 1.02364019103020E+01 -5.91016276576330E+00 0.00000000000000E+00 1.02364019103020E+01 5.91016276576330E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99501491520429E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62389625243640E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18200654815043E+01 1.18200654815043E+01 2.99501491520429E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.43921413992216E-05 0.00000000000000E+00 -2.90858331378858E-06 0.00000000000000E+00 -2.48555334212278E-06 0.00000000000000E+00 -2.90858331378858E-06 0.00000000000000E+00 4.26649010148350E-05 Total energy (etotal) [Ha]= -7.66753642302950E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.87819E-04 Relative = 7.66631E-06 --- Iteration: ( 87/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.683743718997 -7.668E+01 1.280E-04 3.147E+00 8.841E-02 9.135E-02 ETOT 2 -76.676513671391 7.230E-03 1.243E-05 2.729E-01 7.988E-02 1.487E-02 ETOT 3 -76.676046218423 4.675E-04 3.235E-05 6.788E-02 2.124E-02 7.350E-03 ETOT 4 -76.675911629407 1.346E-04 1.008E-05 5.301E-03 6.205E-03 4.175E-03 ETOT 5 -76.675909394938 2.234E-06 1.417E-06 2.238E-03 1.451E-03 3.313E-03 ETOT 6 -76.675906079794 3.315E-06 2.319E-06 7.341E-04 8.579E-04 2.456E-03 ETOT 7 -76.675909403690 -3.324E-06 4.288E-07 2.807E-04 4.312E-04 2.024E-03 ETOT 8 -76.675918233947 -8.830E-06 4.819E-07 1.475E-04 4.333E-04 1.712E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 4.333E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.48259034E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.43200381E-05 sigma(3 1)= -2.58600529E-07 sigma(3 3)= -3.84598913E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87887918 2 1.90363 0.88634737 3 1.20000 2.59254967 4 1.90363 0.88634737 5 1.20000 2.59254967 6 1.90363 0.90259710 7 1.20000 2.58741237 8 1.41465 4.66555924 9 1.50737 2.64112707 10 1.41465 4.66555924 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633399057697366 Compensation charge over fine fft grid = 1.633381078882900 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04060 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00223 0.04060 38.79204 0.00000 -0.00015 0.00003 0.00000 0.02139 -0.04173 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01381 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01409 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01392 0.00000 0.00000 -0.01381 0.00000 0.00000 19.66377 0.00000 0.00000 -0.00101 0.02139 0.00000 -0.01409 0.00018 0.00000 19.57498 0.03830 0.00223 -0.04173 0.00000 0.00018 -0.01392 0.00000 0.03830 19.61655 Atom # 10 0.64661 -1.86272 0.00202 0.00193 0.00083 -0.01438 -0.01374 -0.00588 -1.86272 5.43565 -0.00549 -0.00524 -0.00225 0.03923 0.03743 0.01612 0.00202 -0.00549 -0.36361 -0.00080 -0.00153 1.26189 0.00433 0.00822 0.00193 -0.00524 -0.00080 -0.36244 0.00032 0.00433 1.25567 -0.00181 0.00083 -0.00225 -0.00153 0.00032 -0.36174 0.00822 -0.00181 1.25195 -0.01438 0.03923 1.26189 0.00433 0.00822 -1.83606 -0.02233 -0.04234 -0.01374 0.03743 0.00433 1.25567 -0.00181 -0.02233 -1.80448 0.00978 -0.00588 0.01612 0.00822 -0.00181 1.25195 -0.04234 0.00978 -1.78546 Augmentation waves occupancies Rhoij: Atom # 1 1.18306 -0.00148 0.00000 0.03383 -0.04717 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18112 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03383 -0.00001 0.00000 0.63763 0.23556 0.00000 -0.00060 -0.00036 -0.04717 0.00025 0.00000 0.23556 0.88723 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00452 0.03301 0.00159 -0.00151 0.01053 -0.00975 -0.00918 -0.00330 0.03301 0.00234 -0.02858 -0.02584 -0.01122 -0.00150 -0.00109 -0.00066 0.00159 -0.02858 1.87703 -0.02299 -0.01454 0.05172 0.00590 0.01339 -0.00151 -0.02584 -0.02299 1.80478 0.06870 0.00585 0.03545 0.00050 0.01053 -0.01122 -0.01454 0.06870 1.81812 0.01348 0.00049 0.03154 -0.00975 -0.00150 0.05172 0.00585 0.01348 0.00190 0.00041 0.00069 -0.00918 -0.00109 0.00590 0.03545 0.00049 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01339 0.00050 0.03154 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23125408155557E+00 1.55431223447522E-15 3.62144444568420E-01 8.49704936696388E+00 -3.20691513806068E+00 2.86934840033097E-01 1.18732378136392E+01 -2.94624816477678E+00 -1.13466377962872E-01 8.49704936696388E+00 3.20691513806068E+00 2.86934840033097E-01 1.18732378136392E+01 2.94624816477678E+00 -1.13466377962872E-01 1.35719326241887E+01 0.00000000000000E+00 -2.69786600209526E-01 1.69493567357838E+01 6.21724893790088E-15 -7.44848063830533E-01 7.36270352976519E+00 -2.13556328772688E+00 3.36349879203459E+00 6.35937373496975E+00 -6.66133814775094E-16 2.56731644639744E+00 7.36270352976521E+00 2.13556328772688E+00 3.36349879203459E+00 Reduced coordinates (xred) 1.57766288218901E-01 1.57766288218902E-01 1.20865752878461E-02 6.86062231307587E-01 1.43676257591003E-01 9.57645381223262E-03 8.28861634184930E-01 3.30562299507333E-01 -3.78694175889355E-03 1.43676257591003E-01 6.86062231307587E-01 9.57645381223262E-03 3.30562299507332E-01 8.28861634184930E-01 -3.78694175889355E-03 6.62650902724576E-01 6.62650902724576E-01 -9.00413109738707E-03 8.27553956578782E-01 8.27553956578783E-01 -2.48593132837449E-02 5.40078749010777E-01 1.78890652855668E-01 1.12256813518024E-01 3.10497028163119E-01 3.10497028163118E-01 8.56842179481389E-02 1.78890652855669E-01 5.40078749010778E-01 1.12256813518024E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71157E-03 5.94443E-04 (free atoms) 1.85300713761267E-04 -0.00000000000000E+00 6.42860489877233E-04 -1.11768471328033E-04 2.53735968651710E-04 8.01554879955755E-04 -4.92785398234358E-05 -7.66074019231718E-05 -1.18117554829561E-03 -1.11768471328033E-04 -2.53735968651710E-04 8.01554879955755E-04 -4.92785398234358E-05 7.66074019231718E-05 -1.18117554829561E-03 -1.02026090636869E-04 -0.00000000000000E+00 1.59104774882770E-03 -4.73993759451463E-05 -0.00000000000000E+00 -1.71157079029118E-03 -3.87265988027524E-05 -3.71357081605771E-04 1.05583809751569E-04 3.63671972729190E-04 -0.00000000000000E+00 2.57362687628201E-05 -3.87265988027524E-05 3.71357081605771E-04 1.05583809751569E-04 Reduced forces (fred) -1.89759705452878E-03 -1.89759705452878E-03 -1.92617304320834E-02 2.64482124734288E-03 -3.55660912488384E-04 -2.40166167735354E-02 5.16940953028184E-05 9.57593026396090E-04 3.53910146330243E-02 -3.55660912488384E-04 2.64482124734288E-03 -2.40166167735354E-02 9.57593026396090E-04 5.16940953028184E-05 3.53910146330243E-02 1.04481199854977E-03 1.04481199854977E-03 -4.76718251083447E-02 4.85399728658860E-04 4.85399728658860E-04 5.12830010509942E-02 -1.79910352312825E-03 2.59227348268597E-03 -3.16355867789525E-03 -3.72423208879099E-03 -3.72423208879099E-03 -7.71123873753321E-04 2.59227348268597E-03 -1.79910352312825E-03 -3.16355867789525E-03 Scale of Primitive Cell (acell) [bohr] 1.18252141222826E+01 1.18252141222826E+01 2.99625357840265E+01 Real space primitive translations (rprimd) [bohr] 1.02406354298967E+01 -5.91260706114131E+00 0.00000000000000E+00 1.02406354298967E+01 5.91260706114131E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99625357840265E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62839437056493E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18249539647102E+01 1.18249539647102E+01 2.99625357840265E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.48259033871992E-05 0.00000000000000E+00 -2.58600529432481E-07 0.00000000000000E+00 -7.43200381405424E-05 0.00000000000000E+00 -2.58600529432481E-07 0.00000000000000E+00 -3.84598913293434E-05 Total energy (etotal) [Ha]= -7.66759182339465E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.54004E-04 Relative =-7.22529E-06 --- Iteration: ( 88/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678417669911 -7.668E+01 4.123E-05 1.069E+00 5.290E-02 5.286E-02 ETOT 2 -76.676024397221 2.393E-03 5.178E-06 1.026E-01 4.792E-02 7.788E-03 ETOT 3 -76.675872612889 1.518E-04 1.264E-05 2.635E-02 1.316E-02 5.370E-03 ETOT 4 -76.675827406148 4.521E-05 2.551E-06 2.186E-03 3.755E-03 3.695E-03 ETOT 5 -76.675830531099 -3.125E-06 4.564E-07 7.194E-04 9.811E-04 4.074E-03 ETOT 6 -76.675832239985 -1.709E-06 4.984E-07 2.450E-04 4.203E-04 4.187E-03 ETOT 7 -76.675835460804 -3.221E-06 1.925E-07 7.903E-05 1.918E-04 4.193E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.918E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.83275294E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.31550642E-05 sigma(3 1)= 1.36991050E-06 sigma(3 3)= -2.66493039E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87583833 2 1.90363 0.88690047 3 1.20000 2.59179337 4 1.90363 0.88690047 5 1.20000 2.59179337 6 1.90363 0.90067721 7 1.20000 2.58516250 8 1.41465 4.65800869 9 1.50737 2.63142911 10 1.41465 4.65800869 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632009580186395 Compensation charge over fine fft grid = 1.632078878908800 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04100 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04100 38.79132 0.00000 -0.00014 0.00002 0.00000 0.01905 -0.04133 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01320 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01346 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01331 0.00000 0.00000 -0.01320 0.00000 0.00000 19.64515 0.00000 0.00000 -0.00089 0.01905 0.00000 -0.01346 0.00018 0.00000 19.55751 0.03836 0.00221 -0.04133 0.00000 0.00018 -0.01331 0.00000 0.03836 19.59835 Atom # 10 0.64678 -1.86328 0.00202 0.00188 0.00085 -0.01439 -0.01338 -0.00607 -1.86328 5.43749 -0.00549 -0.00509 -0.00233 0.03927 0.03642 0.01664 0.00202 -0.00549 -0.36392 -0.00074 -0.00156 1.26355 0.00399 0.00839 0.00188 -0.00509 -0.00074 -0.36274 0.00033 0.00399 1.25732 -0.00188 0.00085 -0.00233 -0.00156 0.00033 -0.36205 0.00839 -0.00188 1.25361 -0.01439 0.03927 1.26355 0.00399 0.00839 -1.84489 -0.02064 -0.04323 -0.01338 0.03642 0.00399 1.25732 -0.00188 -0.02064 -1.81327 0.01018 -0.00607 0.01664 0.00839 -0.00188 1.25361 -0.04323 0.01018 -1.79419 Augmentation waves occupancies Rhoij: Atom # 1 1.18100 -0.00147 0.00000 0.03042 -0.04601 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17299 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03042 -0.00001 0.00000 0.63841 0.23449 0.00000 -0.00060 -0.00036 -0.04601 0.00025 0.00000 0.23449 0.88318 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00401 0.03298 0.00378 -0.00274 0.01143 -0.00965 -0.00900 -0.00338 0.03298 0.00233 -0.02864 -0.02510 -0.01163 -0.00149 -0.00105 -0.00068 0.00378 -0.02864 1.87379 -0.02375 -0.01639 0.05161 0.00535 0.01360 -0.00274 -0.02510 -0.02375 1.80207 0.06806 0.00527 0.03522 0.00034 0.01143 -0.01163 -0.01639 0.06806 1.82225 0.01369 0.00034 0.03170 -0.00965 -0.00149 0.05161 0.00527 0.01369 0.00190 0.00038 0.00070 -0.00900 -0.00105 0.00535 0.03522 0.00034 0.00038 0.00103 0.00009 -0.00338 -0.00068 0.01360 0.00034 0.03170 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22941648246144E+00 0.00000000000000E+00 3.75365687598288E-01 8.49479303861171E+00 -3.19943035396531E+00 2.75718213349680E-01 1.18713084548360E+01 -2.94761581880983E+00 -1.25032829996514E-01 8.49479303861171E+00 3.19943035396531E+00 2.75718213349680E-01 1.18713084548360E+01 2.94761581880983E+00 -1.25032829996514E-01 1.35708749299815E+01 0.00000000000000E+00 -2.63761192569483E-01 1.69514413673761E+01 0.00000000000000E+00 -7.37289682070215E-01 7.38327876494700E+00 -2.14349531687796E+00 3.35623499505172E+00 6.35014244595973E+00 0.00000000000000E+00 2.60274351285326E+00 7.38327876494700E+00 2.14349531687796E+00 3.35623499505172E+00 Reduced coordinates (xred) 1.57639066314336E-01 1.57639066314336E-01 1.25248548831161E-02 6.85156121964796E-01 1.44164747865911E-01 9.19991018074223E-03 8.28685951676628E-01 3.30273873364881E-01 -4.17197976019481E-03 1.44164747865911E-01 6.85156121964796E-01 9.19991018074223E-03 3.30273873364881E-01 8.28685951676628E-01 -4.17197976019481E-03 6.62441671629904E-01 6.62441671629904E-01 -8.80093937692532E-03 8.27458893688014E-01 8.27458893688014E-01 -2.46011997895526E-02 5.41625261479882E-01 1.79181842320864E-01 1.11987743300729E-01 3.09972569837492E-01 3.09972569837492E-01 8.68459368383879E-02 1.79181842320864E-01 5.41625261479882E-01 1.11987743300729E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.19305E-03 1.53128E-03 (free atoms) -6.19952429471262E-04 -0.00000000000000E+00 1.17641579919492E-04 2.56173054085956E-04 -1.33029156419393E-03 -6.39616643987592E-05 5.87484779898679E-04 -2.88601639481075E-04 -4.21030948159889E-04 2.56173054085956E-04 1.33029156419393E-03 -6.39616643987592E-05 5.87484779898679E-04 2.88601639481075E-04 -4.21030948159889E-04 5.71746974232652E-04 -0.00000000000000E+00 4.72402459187098E-04 -8.57464908073564E-04 -0.00000000000000E+00 -1.38229005631920E-03 -2.10392905371765E-03 4.19304615942530E-03 1.50659836471933E-03 3.42621280277820E-03 -0.00000000000000E+00 -1.25096548710876E-03 -2.10392905371765E-03 -4.19304615942530E-03 1.50659836471933E-03 Reduced forces (fred) 6.35021711586486E-03 6.35021711586486E-03 -3.52567857661617E-03 -1.04913613591188E-02 5.24336349558133E-03 1.91690956590132E-03 -7.72444268325888E-03 -4.31085463077682E-03 1.26181558853220E-02 5.24336349558133E-03 -1.04913613591188E-02 1.91690956590132E-03 -4.31085463077682E-03 -7.72444268325888E-03 1.26181558853220E-02 -5.85644518695194E-03 -5.85644518695194E-03 -1.41577427898925E-02 8.78307443709218E-03 8.78307443709218E-03 4.14267679979252E-02 4.63484280023232E-02 -3.24703617818647E-03 -4.51522461844786E-02 -3.50949430125687E-02 -3.50949430125687E-02 3.74910148350940E-02 -3.24703617818647E-03 4.63484280023232E-02 -4.51522461844786E-02 Scale of Primitive Cell (acell) [bohr] 1.18280272371977E+01 1.18280272371977E+01 2.99696636089805E+01 Real space primitive translations (rprimd) [bohr] 1.02430715874132E+01 -5.91401361859884E+00 0.00000000000000E+00 1.02430715874132E+01 5.91401361859884E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99696636089805E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63098447639793E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18277670177360E+01 1.18277670177360E+01 2.99696636089805E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.83275294480303E-05 0.00000000000000E+00 1.36991049619125E-06 0.00000000000000E+00 -5.31550641556334E-05 0.00000000000000E+00 1.36991049619125E-06 0.00000000000000E+00 -2.66493039196060E-05 Total energy (etotal) [Ha]= -7.66758354608035E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.27731E-05 Relative = 1.07952E-06 --- Iteration: ( 89/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676818292318 -7.668E+01 2.948E-02 3.531E-01 2.939E-02 3.149E-02 ETOT 2 -76.676016677672 8.016E-04 6.658E-05 4.222E-02 2.642E-02 5.637E-03 ETOT 3 -76.675950135142 6.654E-05 1.247E-05 5.509E-03 5.077E-03 2.533E-03 ETOT 4 -76.675938398895 1.174E-05 1.201E-06 1.068E-03 1.992E-03 2.365E-03 ETOT 5 -76.675937926983 4.719E-07 8.355E-06 2.047E-04 7.041E-04 2.012E-03 ETOT 6 -76.675938127366 -2.004E-07 5.059E-07 1.048E-04 2.391E-04 1.813E-03 ETOT 7 -76.675939385811 -1.258E-06 4.613E-07 3.630E-05 2.018E-04 1.777E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 2.018E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24931047E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.49723380E-05 sigma(3 1)= 4.71821755E-07 sigma(3 3)= 1.34230725E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87763952 2 1.90363 0.88584102 3 1.20000 2.59182720 4 1.90363 0.88584102 5 1.20000 2.59182720 6 1.90363 0.90185429 7 1.20000 2.58928953 8 1.41465 4.66421864 9 1.50737 2.63610759 10 1.41465 4.66421864 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633085435446925 Compensation charge over fine fft grid = 1.632963796680121 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04188 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04188 38.78151 0.00000 -0.00015 0.00002 0.00000 0.02054 -0.04152 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01192 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01219 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01203 0.00000 0.00000 -0.01192 0.00000 0.00000 19.60089 0.00000 0.00000 -0.00097 0.02054 0.00000 -0.01219 0.00018 0.00000 19.51261 0.03833 0.00222 -0.04152 0.00000 0.00018 -0.01203 0.00000 0.03833 19.55385 Atom # 10 0.64703 -1.86408 0.00203 0.00191 0.00084 -0.01439 -0.01358 -0.00597 -1.86408 5.44012 -0.00549 -0.00517 -0.00229 0.03927 0.03699 0.01638 0.00203 -0.00549 -0.36437 -0.00077 -0.00154 1.26600 0.00417 0.00830 0.00191 -0.00517 -0.00077 -0.36320 0.00032 0.00417 1.25977 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36251 0.00830 -0.00184 1.25606 -0.01439 0.03927 1.26600 0.00417 0.00830 -1.85784 -0.02154 -0.04277 -0.01358 0.03699 0.00417 1.25977 -0.00184 -0.02154 -1.82615 0.00996 -0.00597 0.01638 0.00830 -0.00184 1.25606 -0.04277 0.00996 -1.80716 Augmentation waves occupancies Rhoij: Atom # 1 1.18256 -0.00147 0.00000 0.03252 -0.04644 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17781 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03252 -0.00001 0.00000 0.63830 0.23515 0.00000 -0.00060 -0.00036 -0.04644 0.00025 0.00000 0.23515 0.88587 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03301 0.00261 -0.00199 0.01095 -0.00971 -0.00910 -0.00334 0.03301 0.00234 -0.02863 -0.02552 -0.01142 -0.00149 -0.00107 -0.00067 0.00261 -0.02863 1.87568 -0.02331 -0.01542 0.05168 0.00564 0.01349 -0.00199 -0.02552 -0.02331 1.80374 0.06841 0.00558 0.03534 0.00043 0.01095 -0.01142 -0.01542 0.06841 1.82027 0.01358 0.00042 0.03163 -0.00971 -0.00149 0.05168 0.00558 0.01358 0.00190 0.00039 0.00069 -0.00910 -0.00107 0.00564 0.03534 0.00042 0.00039 0.00104 0.00010 -0.00334 -0.00067 0.01349 0.00043 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23035114455875E+00 9.99200722162641E-16 3.68356899378494E-01 8.49600519930246E+00 -3.20336764853561E+00 2.81639243204314E-01 1.18723550636912E+01 -2.94685464555516E+00 -1.18997175677307E-01 8.49600519930246E+00 3.20336764853561E+00 2.81639243204314E-01 1.18723550636912E+01 2.94685464555516E+00 -1.18997175677307E-01 1.35715171039544E+01 0.00000000000000E+00 -2.66950124665410E-01 1.69504143941325E+01 1.77635683940025E-15 -7.41184871367637E-01 7.37229118985000E+00 -2.13921303064440E+00 3.36010146941504E+00 6.35491527935806E+00 -2.22044604925031E-16 2.58404885989525E+00 7.37229118985003E+00 2.13921303064439E+00 3.36010146941504E+00 Reduced coordinates (xred) 1.57704708423378E-01 1.57704708423378E-01 1.22925524596779E-02 6.85635200147376E-01 1.43909306168214E-01 9.39867063066914E-03 8.28777886548373E-01 3.30431258111956E-01 -3.97109169676163E-03 1.43909306168215E-01 6.85635200147376E-01 9.39867063066913E-03 3.30431258111956E-01 8.28777886548372E-01 -3.97109169676163E-03 6.62557119013871E-01 6.62557119013871E-01 -8.90847549510751E-03 8.27513802697516E-01 8.27513802697517E-01 -2.47343104716616E-02 5.40795519005044E-01 1.79030271120533E-01 1.12130989408140E-01 3.10244928906429E-01 3.10244928906429E-01 8.62330968205768E-02 1.79030271120535E-01 5.40795519005044E-01 1.12130989408139E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77651E-03 6.85663E-04 (free atoms) -2.98426373338209E-04 -0.00000000000000E+00 -2.43091733861774E-04 1.77760644281468E-04 -6.55423132252422E-04 -2.43720659776162E-05 2.58725948658129E-04 -1.28139101622573E-04 2.82113198739157E-04 1.77760644281468E-04 6.55423132252422E-04 -2.43720659776162E-05 2.58725948658129E-04 1.28139101622573E-04 2.82113198739157E-04 2.07917197878286E-04 -0.00000000000000E+00 -1.96486036945517E-04 -4.70165677435601E-04 -0.00000000000000E+00 -2.92450646760149E-04 -1.04440178367811E-03 1.77604755509563E-03 4.02877402316546E-04 1.77650523437255E-03 -0.00000000000000E+00 -5.89208652588734E-04 -1.04440178367811E-03 -1.77604755509563E-03 4.02877402316546E-04 Reduced forces (fred) 3.05641469527836E-03 3.05641469527836E-03 7.28445273213923E-03 -5.69627319570278E-03 2.05510543062534E-03 7.30329903769884E-04 -3.40753222109702E-03 -1.89209182139570E-03 -8.45376446447380E-03 2.05510543062534E-03 -5.69627319570278E-03 7.30329903769884E-04 -1.89209182139570E-03 -3.40753222109702E-03 -8.45376446447380E-03 -2.12944041067073E-03 -2.12944041067073E-03 5.88787296843601E-03 4.81532938813383E-03 4.81532938813383E-03 8.76353497901823E-03 2.11987604917541E-02 1.94288143334439E-04 -1.20725676163495E-02 -1.81945605002598E-02 -1.81945605002598E-02 1.76561436745135E-02 1.94288143334439E-04 2.11987604917541E-02 -1.20725676163495E-02 Scale of Primitive Cell (acell) [bohr] 1.18265258653441E+01 1.18265258653441E+01 2.99658594573244E+01 Real space primitive translations (rprimd) [bohr] 1.02417713993880E+01 -5.91326293267206E+00 0.00000000000000E+00 1.02417713993880E+01 5.91326293267206E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99658594573244E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62960197215405E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18262656789130E+01 1.18262656789130E+01 2.99658594573244E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.24931047331884E-05 0.00000000000000E+00 4.71821755190425E-07 0.00000000000000E+00 -1.49723380181694E-05 0.00000000000000E+00 4.71821755190425E-07 0.00000000000000E+00 1.34230724820951E-05 Total energy (etotal) [Ha]= -7.66759393858115E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.03925E-04 Relative =-1.35538E-06 --- Iteration: ( 90/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.697901394239 -7.670E+01 4.094E+00 9.809E+00 1.535E-01 1.546E-01 ETOT 2 -76.676899252953 2.100E-02 3.432E-04 1.064E+00 1.373E-01 1.729E-02 ETOT 3 -76.675236189336 1.663E-03 9.439E-05 1.619E-01 2.562E-02 9.797E-03 ETOT 4 -76.674911212408 3.250E-04 1.996E-05 2.835E-02 1.124E-02 7.144E-03 ETOT 5 -76.674891975155 1.924E-05 5.616E-06 5.465E-03 3.453E-03 8.740E-03 ETOT 6 -76.674881660836 1.031E-05 9.002E-06 2.673E-03 1.241E-03 9.981E-03 ETOT 7 -76.674892052038 -1.039E-05 2.385E-06 8.546E-04 8.674E-04 9.972E-03 ETOT 8 -76.674911988015 -1.994E-05 3.205E-06 5.014E-04 4.300E-04 1.003E-02 ETOT 9 -76.674953390255 -4.140E-05 1.147E-06 2.619E-04 6.480E-04 1.007E-02 ETOT 10 -76.674970525155 -1.713E-05 1.422E-06 2.057E-04 1.313E-04 1.011E-02 ETOT 11 -76.675010532989 -4.001E-05 4.743E-07 1.184E-04 3.301E-04 1.010E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 3.301E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.78371865E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.12353840E-05 sigma(3 1)= -3.91030765E-06 sigma(3 3)= 3.86595308E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88717859 2 1.90363 0.88616188 3 1.20000 2.59713039 4 1.90363 0.88616188 5 1.20000 2.59713039 6 1.90363 0.90557855 7 1.20000 2.58385089 8 1.41465 4.65641794 9 1.50737 2.65482586 10 1.41465 4.65641794 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635551580853998 Compensation charge over fine fft grid = 1.635501385046709 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33796 0.04221 0.00000 -0.00004 0.00014 0.00000 -0.00131 0.00225 0.04221 38.77035 0.00000 -0.00016 0.00005 0.00000 0.02727 -0.04249 0.00000 0.00000 0.07298 0.00000 0.00000 -0.01153 0.00000 0.00000 -0.00004 -0.00016 0.00000 0.07304 -0.00003 0.00000 -0.01184 0.00018 0.00014 0.00005 0.00000 -0.00003 0.07301 0.00000 0.00018 -0.01164 0.00000 0.00000 -0.01153 0.00000 0.00000 19.58252 0.00000 0.00000 -0.00131 0.02727 0.00000 -0.01184 0.00018 0.00000 19.49082 0.03817 0.00225 -0.04249 0.00000 0.00018 -0.01164 0.00000 0.03817 19.53435 Atom # 10 0.64696 -1.86384 0.00201 0.00206 0.00076 -0.01425 -0.01463 -0.00537 -1.86384 5.43933 -0.00543 -0.00558 -0.00206 0.03881 0.03988 0.01470 0.00201 -0.00543 -0.36419 -0.00094 -0.00144 1.26497 0.00507 0.00778 0.00206 -0.00558 -0.00094 -0.36304 0.00028 0.00507 1.25893 -0.00161 0.00076 -0.00206 -0.00144 0.00028 -0.36233 0.00778 -0.00161 1.25511 -0.01425 0.03881 1.26497 0.00507 0.00778 -1.85233 -0.02612 -0.04004 -0.01463 0.03988 0.00507 1.25893 -0.00161 -0.02612 -1.82168 0.00879 -0.00537 0.01470 0.00778 -0.00161 1.25511 -0.04004 0.00879 -1.80222 Augmentation waves occupancies Rhoij: Atom # 1 1.18931 -0.00151 0.00000 0.04196 -0.04935 0.00000 -0.00008 0.00023 -0.00151 0.00000 0.00000 -0.00001 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.20059 0.00000 0.00000 -0.00172 0.00000 0.00000 0.04196 -0.00001 0.00000 0.63447 0.23801 0.00000 -0.00059 -0.00035 -0.04935 0.00026 0.00000 0.23801 0.89714 0.00000 -0.00035 -0.00119 0.00000 0.00000 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00059 -0.00035 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00035 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.00559 0.03291 -0.00266 0.00190 0.00890 -0.00985 -0.00958 -0.00302 0.03291 0.00236 -0.02817 -0.02762 -0.01015 -0.00150 -0.00117 -0.00061 -0.00266 -0.02817 1.88181 -0.02145 -0.01188 0.05168 0.00715 0.01278 0.00190 -0.02762 -0.02145 1.81010 0.06859 0.00716 0.03603 0.00083 0.00890 -0.01015 -0.01188 0.06859 1.80735 0.01288 0.00080 0.03108 -0.00985 -0.00150 0.05168 0.00716 0.01288 0.00190 0.00048 0.00064 -0.00958 -0.00117 0.00715 0.03603 0.00080 0.00048 0.00109 0.00011 -0.00302 -0.00061 0.01278 0.00083 0.03108 0.00064 0.00011 0.00088 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23596010077668E+00 0.00000000000000E+00 3.30996022263701E-01 8.50228300499955E+00 -3.22441007178326E+00 3.13535913232788E-01 1.18777641068837E+01 -2.94321689668358E+00 -8.58101940892189E-02 8.50228300499955E+00 3.22441007178326E+00 3.13535913232788E-01 1.18777641068837E+01 2.94321689668358E+00 -8.58101940892189E-02 1.35742998985334E+01 0.00000000000000E+00 -2.84175208026988E-01 1.69442209711603E+01 0.00000000000000E+00 -7.62954189376359E-01 7.31442315687919E+00 -2.11752298605103E+00 3.38043492166432E+00 6.38117245062423E+00 0.00000000000000E+00 2.48355971736890E+00 7.31442315687919E+00 2.11752298605103E+00 3.38043492166432E+00 Reduced coordinates (xred) 1.58084225024684E-01 1.58084225024684E-01 1.10531607560687E-02 6.88181029030084E-01 1.42531821516678E-01 1.04701042268170E-02 8.29288793188388E-01 3.31224362342815E-01 -2.86551440494941E-03 1.42531821516678E-01 6.88181029030084E-01 1.04701042268170E-02 3.31224362342815E-01 8.29288793188388E-01 -2.86551440494941E-03 6.63136322106458E-01 6.63136322106458E-01 -9.48964351816026E-03 8.27764854155635E-01 8.27764854155635E-01 -2.54778146487042E-02 5.36495083973802E-01 1.78158298792146E-01 1.12885014022363E-01 3.11735210011914E-01 3.11735210011914E-01 8.29350897199146E-02 1.78158298792146E-01 5.36495083973802E-01 1.12885014022363E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.00962E-02 3.51420E-03 (free atoms) 1.47205563407305E-03 -0.00000000000000E+00 8.75130021372672E-04 -1.02023565989077E-03 3.64758006225569E-03 2.08915704108856E-03 -1.48925554561408E-03 4.05395942849663E-04 -1.29247797255881E-03 -1.02023565989077E-03 -3.64758006225569E-03 2.08915704108856E-03 -1.48925554561408E-03 -4.05395942849663E-04 -1.29247797255881E-03 -1.67247257187888E-03 -0.00000000000000E+00 1.98412216396508E-03 1.97410654477005E-03 -0.00000000000000E+00 3.07776647506085E-04 3.94051953391586E-03 -1.00961640836060E-02 -4.39569440547956E-03 -4.63574626378625E-03 -0.00000000000000E+00 4.03100184105579E-03 3.94051953391586E-03 1.00961640836060E-02 -4.39569440547956E-03 Reduced forces (fred) -1.50663777402208E-02 -1.50663777402208E-02 -2.62064908337521E-02 3.19967142696241E-02 -1.11126451078807E-02 -6.25615320128998E-02 1.76380276457833E-02 1.28468074142304E-02 3.87043197164698E-02 -1.11126451078807E-02 3.19967142696241E-02 -6.25615320128998E-02 1.28468074142304E-02 1.76380276457833E-02 3.87043197164698E-02 1.71176298944387E-02 1.71176298944387E-02 -5.94161759202779E-02 -2.02048307241299E-02 -2.02048307241299E-02 -9.21662575243364E-03 -9.99922773068938E-02 1.93304403266902E-02 1.31632697235649E-01 4.74465113283585E-02 4.74465113283585E-02 -1.20711677371974E-01 1.93304403266902E-02 -9.99922773068938E-02 1.31632697235649E-01 Scale of Primitive Cell (acell) [bohr] 1.18186190958741E+01 1.18186190958741E+01 2.99458254130584E+01 Real space primitive translations (rprimd) [bohr] 1.02349241370270E+01 -5.90930954793706E+00 0.00000000000000E+00 1.02349241370270E+01 5.90930954793706E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99458254130584E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62232699284619E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18183590833938E+01 1.18183590833938E+01 2.99458254130584E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.78371865443255E-05 0.00000000000000E+00 -3.91030765463023E-06 0.00000000000000E+00 -1.12353840482262E-05 0.00000000000000E+00 -3.91030765463023E-06 0.00000000000000E+00 3.86595308002576E-05 Total energy (etotal) [Ha]= -7.66750105329889E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.28853E-04 Relative = 1.21141E-05 --- Iteration: ( 91/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.688942741753 -7.669E+01 2.331E-04 5.318E+00 1.168E-01 1.207E-01 ETOT 2 -76.676880773152 1.206E-02 3.012E-05 4.334E-01 1.049E-01 1.942E-02 ETOT 3 -76.676125724008 7.550E-04 5.169E-05 1.084E-01 2.742E-02 9.402E-03 ETOT 4 -76.675910813537 2.149E-04 2.252E-05 8.511E-03 7.716E-03 5.145E-03 ETOT 5 -76.675902921779 7.892E-06 3.574E-06 3.679E-03 1.802E-03 4.059E-03 ETOT 6 -76.675892232271 1.069E-05 7.319E-06 1.174E-03 1.089E-03 2.979E-03 ETOT 7 -76.675892423792 -1.915E-07 1.212E-06 4.548E-04 5.327E-04 2.460E-03 ETOT 8 -76.675900261311 -7.838E-06 1.579E-06 2.395E-04 5.605E-04 1.982E-03 ETOT 9 -76.675910936362 -1.068E-05 4.788E-07 1.357E-04 4.242E-04 1.619E-03 ETOT 10 -76.675921244279 -1.031E-05 3.919E-07 8.723E-05 2.728E-04 1.347E-03 At SCF step 10, forces are converged : for the second time, max diff in force= 2.728E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75515339E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.74709647E-05 sigma(3 1)= -4.20359123E-07 sigma(3 3)= -3.14267940E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87994274 2 1.90363 0.88661205 3 1.20000 2.59417428 4 1.90363 0.88661205 5 1.20000 2.59417428 6 1.90363 0.90252205 7 1.20000 2.58735099 8 1.41465 4.66519091 9 1.50737 2.64340252 10 1.41465 4.66519091 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633551001112306 Compensation charge over fine fft grid = 1.633575428036055 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04076 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00223 0.04076 38.79029 0.00000 -0.00015 0.00003 0.00000 0.02173 -0.04181 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01358 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01386 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01369 0.00000 0.00000 -0.01358 0.00000 0.00000 19.65594 0.00000 0.00000 -0.00103 0.02173 0.00000 -0.01386 0.00018 0.00000 19.56702 0.03828 0.00223 -0.04181 0.00000 0.00018 -0.01369 0.00000 0.03828 19.60866 Atom # 10 0.64666 -1.86289 0.00202 0.00194 0.00082 -0.01439 -0.01378 -0.00586 -1.86289 5.43620 -0.00549 -0.00525 -0.00225 0.03924 0.03752 0.01606 0.00202 -0.00549 -0.36370 -0.00081 -0.00152 1.26239 0.00436 0.00820 0.00194 -0.00525 -0.00081 -0.36253 0.00031 0.00436 1.25617 -0.00180 0.00082 -0.00225 -0.00152 0.00031 -0.36184 0.00820 -0.00180 1.25246 -0.01439 0.03924 1.26239 0.00436 0.00820 -1.83873 -0.02248 -0.04224 -0.01378 0.03752 0.00436 1.25617 -0.00180 -0.02248 -1.80713 0.00975 -0.00586 0.01606 0.00820 -0.00180 1.25246 -0.04224 0.00975 -1.78811 Augmentation waves occupancies Rhoij: Atom # 1 1.18338 -0.00148 0.00000 0.03425 -0.04729 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18203 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03425 -0.00001 0.00000 0.63756 0.23562 0.00000 -0.00060 -0.00036 -0.04729 0.00025 0.00000 0.23562 0.88768 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03300 0.00143 -0.00140 0.01045 -0.00976 -0.00920 -0.00329 0.03300 0.00234 -0.02858 -0.02591 -0.01118 -0.00150 -0.00109 -0.00066 0.00143 -0.02858 1.87730 -0.02292 -0.01439 0.05172 0.00595 0.01337 -0.00140 -0.02591 -0.02292 1.80516 0.06871 0.00590 0.03547 0.00051 0.01045 -0.01118 -0.01439 0.06871 1.81780 0.01346 0.00050 0.03152 -0.00976 -0.00150 0.05172 0.00590 0.01346 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00595 0.03547 0.00050 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01337 0.00051 0.03152 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23161825850333E+00 6.66133814775094E-16 3.60716696851816E-01 8.49715467247361E+00 -3.20741517863698E+00 2.87818430557321E-01 1.18734611251927E+01 -2.94614785871427E+00 -1.12386357696715E-01 8.49715467247360E+00 3.20741517863698E+00 2.87818430557321E-01 1.18734611251927E+01 2.94614785871427E+00 -1.12386357696715E-01 1.35721617825862E+01 0.00000000000000E+00 -2.69957813322996E-01 1.69492514932097E+01 3.55271367880050E-15 -7.45321458929794E-01 7.36061148569843E+00 -2.13502483734647E+00 3.36406599051186E+00 6.36032356666045E+00 -4.44089209850063E-16 2.56413072741243E+00 7.36061148569845E+00 2.13502483734646E+00 3.36406599051186E+00 Reduced coordinates (xred) 1.57787517762363E-01 1.57787517762363E-01 1.20391873160909E-02 6.86124654612579E-01 1.43642252592245E-01 9.60615360681894E-03 8.28882170870655E-01 3.30588910382450E-01 -3.75097804979008E-03 1.43642252592245E-01 6.86124654612579E-01 9.60615360681894E-03 3.30588910382450E-01 8.28882170870654E-01 -3.75097804979009E-03 6.62676574718726E-01 6.62676574718726E-01 -9.01004225865650E-03 8.27566905220474E-01 8.27566905220475E-01 -2.48756565278821E-02 5.39942871541360E-01 1.78837951339237E-01 1.12278197701785E-01 3.10550191102585E-01 3.10550191102585E-01 8.55797649503989E-02 1.78837951339239E-01 5.39942871541360E-01 1.12278197701785E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34670E-03 4.83068E-04 (free atoms) 1.33707150017673E-04 -0.00000000000000E+00 4.25803446887643E-04 -4.19915188491168E-06 2.37373626366790E-04 6.10346161123517E-04 -1.15184486912500E-04 -1.92040528888761E-05 -8.70530082423535E-04 -4.19915188491168E-06 -2.37373626366790E-04 6.10346161123517E-04 -1.15184486912500E-04 1.92040528888761E-05 -8.70530082423535E-04 -2.03140170043315E-04 -0.00000000000000E+00 1.24376768759794E-03 -8.96371226474154E-06 -0.00000000000000E+00 -1.34669603325153E-03 1.27185282098619E-04 -6.88135173325029E-04 4.53605058889451E-05 6.27934456879693E-05 -0.00000000000000E+00 1.06771729588090E-04 1.27185282098619E-04 6.88135173325029E-04 4.53605058889451E-05 Reduced forces (fred) -1.36921625175798E-03 -1.36921625175798E-03 -1.27578721749883E-02 1.44646734858973E-03 -1.36046526113724E-03 -1.82871190053173E-02 1.06599302031895E-03 1.29308009447189E-03 2.60827186750606E-02 -1.36046526113724E-03 1.44646734858973E-03 -1.82871190053173E-02 1.29308009447189E-03 1.06599302031895E-03 2.60827186750606E-02 2.08023895634169E-03 2.08023895634169E-03 -3.72656193596817E-02 9.17921031698319E-05 9.17921031698319E-05 4.03495461964177E-02 -5.37101360058334E-03 2.76615432101850E-03 -1.35908607634327E-03 -6.43030730432032E-04 -6.43030730432032E-04 -3.19908184854763E-03 2.76615432101850E-03 -5.37101360058334E-03 -1.35908607634327E-03 Scale of Primitive Cell (acell) [bohr] 1.18249556730017E+01 1.18249556730017E+01 2.99618809294297E+01 Real space primitive translations (rprimd) [bohr] 1.02404116128195E+01 -5.91247783650087E+00 0.00000000000000E+00 1.02404116128195E+01 5.91247783650087E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99618809294297E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62815647159476E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18246955211152E+01 1.18246955211152E+01 2.99618809294297E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.75515339472950E-05 0.00000000000000E+00 -4.20359123444447E-07 0.00000000000000E+00 -6.74709647073954E-05 0.00000000000000E+00 -4.20359123444447E-07 0.00000000000000E+00 -3.14267939937889E-05 Total energy (etotal) [Ha]= -7.66759212442792E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.10711E-04 Relative =-1.18775E-05 --- Iteration: ( 92/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677392050800 -7.668E+01 2.445E-05 6.139E-01 4.061E-02 4.074E-02 ETOT 2 -76.676013373250 1.379E-03 2.901E-06 5.520E-02 3.662E-02 5.982E-03 ETOT 3 -76.675930412459 8.296E-05 6.798E-06 1.441E-02 9.774E-03 3.792E-03 ETOT 4 -76.675906205744 2.421E-05 1.491E-06 1.153E-03 2.737E-03 2.285E-03 ETOT 5 -76.675908273014 -2.067E-06 2.449E-07 4.093E-04 7.100E-04 2.583E-03 ETOT 6 -76.675909527251 -1.254E-06 2.517E-07 1.344E-04 3.267E-04 2.646E-03 ETOT 7 -76.675911563145 -2.036E-06 9.223E-08 4.493E-05 1.413E-04 2.642E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.413E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.28065168E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.92025164E-05 sigma(3 1)= 8.26419509E-07 sigma(3 3)= -2.01803780E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87662571 2 1.90363 0.88683295 3 1.20000 2.58936488 4 1.90363 0.88683295 5 1.20000 2.58936488 6 1.90363 0.90186720 7 1.20000 2.59036258 8 1.41465 4.65931992 9 1.50737 2.63472452 10 1.41465 4.65931992 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632560906257507 Compensation charge over fine fft grid = 1.632615408413061 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04111 0.00000 -0.00002 0.00014 0.00000 -0.00093 0.00222 0.04111 38.78929 0.00000 -0.00014 0.00002 0.00000 0.01985 -0.04141 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01305 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01332 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01316 0.00000 0.00000 -0.01305 0.00000 0.00000 19.63941 0.00000 0.00000 -0.00093 0.01985 0.00000 -0.01332 0.00018 0.00000 19.55138 0.03835 0.00222 -0.04141 0.00000 0.00018 -0.01316 0.00000 0.03835 19.59246 Atom # 10 0.64680 -1.86333 0.00202 0.00190 0.00084 -0.01438 -0.01350 -0.00601 -1.86333 5.43768 -0.00549 -0.00514 -0.00230 0.03926 0.03676 0.01647 0.00202 -0.00549 -0.36395 -0.00076 -0.00155 1.26374 0.00410 0.00834 0.00190 -0.00514 -0.00076 -0.36278 0.00033 0.00410 1.25751 -0.00186 0.00084 -0.00230 -0.00155 0.00033 -0.36209 0.00834 -0.00186 1.25380 -0.01438 0.03926 1.26374 0.00410 0.00834 -1.84588 -0.02120 -0.04295 -0.01350 0.03676 0.00410 1.25751 -0.00186 -0.02120 -1.81424 0.01004 -0.00601 0.01647 0.00834 -0.00186 1.25380 -0.04295 0.01004 -1.79521 Augmentation waves occupancies Rhoij: Atom # 1 1.18176 -0.00147 0.00000 0.03157 -0.04636 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17588 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03157 -0.00001 0.00000 0.63827 0.23490 0.00000 -0.00060 -0.00036 -0.04636 0.00025 0.00000 0.23490 0.88465 0.00000 -0.00037 -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 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00420 0.03300 0.00303 -0.00231 0.01114 -0.00968 -0.00906 -0.00336 0.03300 0.00233 -0.02862 -0.02535 -0.01150 -0.00149 -0.00106 -0.00068 0.00303 -0.02862 1.87497 -0.02349 -0.01577 0.05165 0.00553 0.01354 -0.00231 -0.02535 -0.02349 1.80303 0.06828 0.00546 0.03529 0.00040 0.01114 -0.01150 -0.01577 0.06828 1.82100 0.01363 0.00039 0.03166 -0.00968 -0.00149 0.05165 0.00546 0.01363 0.00190 0.00039 0.00070 -0.00906 -0.00106 0.00553 0.03529 0.00039 0.00039 0.00104 0.00010 -0.00336 -0.00068 0.01354 0.00040 0.03166 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22969764077341E+00 0.00000000000000E+00 3.71204273997545E-01 8.49574651792676E+00 -3.20221549029557E+00 2.79676589795178E-01 1.18718908357047E+01 -2.94709000706075E+00 -1.21167023683767E-01 8.49574651792676E+00 3.20221549029557E+00 2.79676589795178E-01 1.18718908357047E+01 2.94709000706075E+00 -1.21167023683767E-01 1.35711088041130E+01 0.00000000000000E+00 -2.66460057083427E-01 1.69507199103321E+01 0.00000000000000E+00 -7.39879872016145E-01 7.37658194242867E+00 -2.14073287259928E+00 3.35864577223992E+00 6.35301283766661E+00 0.00000000000000E+00 2.59100385740423E+00 7.37658194242867E+00 2.14073287259928E+00 3.35864577223992E+00 Reduced coordinates (xred) 1.57665420202635E-01 1.57665420202635E-01 1.23869929282978E-02 6.85493044307974E-01 1.43987355202883E-01 9.33273720880223E-03 8.28736309769245E-01 3.30373220225619E-01 -4.04331299677769E-03 1.43987355202883E-01 6.85493044307974E-01 9.33273720880223E-03 3.30373220225619E-01 8.28736309769245E-01 -4.04331299677769E-03 6.62506156986193E-01 6.62506156986193E-01 -8.89170484817224E-03 8.27489961803269E-01 8.27489961803269E-01 -2.46896045774366E-02 5.41108160253794E-01 1.79102844596604E-01 1.12077161669933E-01 3.10137526794484E-01 3.10137526794484E-01 8.64611447309753E-02 1.79102844596604E-01 5.41108160253794E-01 1.12077161669933E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64155E-03 1.01261E-03 (free atoms) -3.06069879946085E-04 -0.00000000000000E+00 1.81464658561712E-04 8.83395205270442E-05 -7.94617761997543E-04 1.39483388139678E-04 3.86938720815142E-04 -2.19186792360163E-04 -4.74447700414351E-04 8.83395205270442E-05 7.94617761997543E-04 1.39483388139678E-04 3.86938720815142E-04 2.19186792360163E-04 -4.74447700414351E-04 3.68125831304468E-04 -0.00000000000000E+00 6.35063518672915E-04 -5.82265654194979E-04 -0.00000000000000E+00 -1.22661914410125E-03 -1.40698808579332E-03 2.64154833007287E-03 9.52166815539786E-04 2.38362939173886E-03 -0.00000000000000E+00 -8.24314039663605E-04 -1.40698808579332E-03 -2.64154833007287E-03 9.52166815539786E-04 Reduced forces (fred) 3.13484455850627E-03 3.13484455850627E-03 -5.43799913566830E-03 -5.60379937818101E-03 3.79420827908926E-03 -4.17993536678497E-03 -5.25929337006845E-03 -2.66695369244155E-03 1.42178989849731E-02 3.79420827908926E-03 -5.60379937818101E-03 -4.17993536678497E-03 -2.66695369244155E-03 -5.25929337006845E-03 1.42178989849731E-02 -3.77043719334189E-03 -3.77043719334189E-03 -1.90311154414861E-02 5.96371102566432E-03 5.96371102566432E-03 3.67584184065701E-02 3.00316266487536E-02 -1.21017616555494E-03 -2.85338333147472E-02 -2.44137307124256E-02 -2.44137307124256E-02 2.47024355637024E-02 -1.21017616555494E-03 3.00316266487536E-02 -2.85338333147472E-02 Scale of Primitive Cell (acell) [bohr] 1.18270797693286E+01 1.18270797693286E+01 2.99672629302580E+01 Real space primitive translations (rprimd) [bohr] 1.02422510802385E+01 -5.91353988466428E+00 0.00000000000000E+00 1.02422510802385E+01 5.91353988466428E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99672629302580E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63011198122509E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18268195707114E+01 1.18268195707114E+01 2.99672629302580E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.28065168342544E-05 0.00000000000000E+00 8.26419509013306E-07 0.00000000000000E+00 -4.92025164295414E-05 0.00000000000000E+00 8.26419509013306E-07 0.00000000000000E+00 -2.01803779709797E-05 Total energy (etotal) [Ha]= -7.66759115631452E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.68113E-06 Relative = 1.26260E-07 --- Iteration: ( 93/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676229700830 -7.668E+01 1.714E-02 1.106E-01 1.666E-02 1.807E-02 ETOT 2 -76.675980108718 2.496E-04 1.526E-06 1.382E-02 1.495E-02 3.678E-03 ETOT 3 -76.675958645206 2.146E-05 1.047E-06 1.749E-03 2.871E-03 1.664E-03 ETOT 4 -76.675954807060 3.838E-06 1.112E-07 3.545E-04 1.126E-03 1.667E-03 ETOT 5 -76.675954600185 2.069E-07 3.687E-08 6.344E-05 3.960E-04 1.518E-03 ETOT 6 -76.675954611061 -1.088E-08 2.328E-08 3.367E-05 1.334E-04 1.492E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.334E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.80267408E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.10920437E-05 sigma(3 1)= 3.32393820E-07 sigma(3 3)= 8.40669832E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87798291 2 1.90363 0.88530060 3 1.20000 2.59127607 4 1.90363 0.88530060 5 1.20000 2.59127607 6 1.90363 0.90116576 7 1.20000 2.58804870 8 1.41465 4.66305252 9 1.50737 2.63501646 10 1.41465 4.66305252 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633228253557050 Compensation charge over fine fft grid = 1.633089669987763 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04175 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00222 0.04175 38.78242 0.00000 -0.00015 0.00002 0.00000 0.02075 -0.04157 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01211 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01239 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01222 0.00000 0.00000 -0.01211 0.00000 0.00000 19.60722 0.00000 0.00000 -0.00098 0.02075 0.00000 -0.01239 0.00018 0.00000 19.51882 0.03832 0.00222 -0.04157 0.00000 0.00018 -0.01222 0.00000 0.03832 19.56013 Atom # 10 0.64698 -1.86392 0.00203 0.00192 0.00084 -0.01439 -0.01361 -0.00596 -1.86392 5.43962 -0.00549 -0.00519 -0.00228 0.03926 0.03708 0.01633 0.00203 -0.00549 -0.36429 -0.00078 -0.00154 1.26555 0.00420 0.00829 0.00192 -0.00519 -0.00078 -0.36311 0.00032 0.00420 1.25931 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36242 0.00829 -0.00183 1.25561 -0.01439 0.03926 1.26555 0.00420 0.00829 -1.85542 -0.02169 -0.04269 -0.01361 0.03708 0.00420 1.25931 -0.00183 -0.02169 -1.82374 0.00993 -0.00596 0.01633 0.00829 -0.00183 1.25561 -0.04269 0.00993 -1.80475 Augmentation waves occupancies Rhoij: Atom # 1 1.18273 -0.00147 0.00000 0.03285 -0.04656 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17861 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03285 -0.00001 0.00000 0.63821 0.23524 0.00000 -0.00060 -0.00036 -0.04656 0.00025 0.00000 0.23524 0.88622 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00444 0.03302 0.00241 -0.00188 0.01086 -0.00972 -0.00912 -0.00334 0.03302 0.00234 -0.02861 -0.02558 -0.01138 -0.00149 -0.00107 -0.00067 0.00241 -0.02861 1.87597 -0.02325 -0.01525 0.05169 0.00569 0.01347 -0.00188 -0.02558 -0.02325 1.80399 0.06847 0.00563 0.03537 0.00044 0.01086 -0.01138 -0.01525 0.06847 1.81987 0.01356 0.00043 0.03162 -0.00972 -0.00149 0.05169 0.00563 0.01356 0.00190 0.00040 0.00069 -0.00912 -0.00107 0.00569 0.03537 0.00043 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01347 0.00044 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23044504606516E+00 9.99200722162641E-16 3.67090712968794E-01 8.49630626371317E+00 -3.20420101936169E+00 2.82782977539375E-01 1.18725226958155E+01 -2.94669655432762E+00 -1.17832220617716E-01 8.49630626371317E+00 3.20420101936169E+00 2.82782977539374E-01 1.18725226958155E+01 2.94669655432762E+00 -1.17832220617716E-01 1.35715896837135E+01 0.00000000000000E+00 -2.67734167276981E-01 1.69502173281562E+01 3.55271367880050E-15 -7.41886460406501E-01 7.37030838990925E+00 -2.13849462853231E+00 3.36075493001584E+00 6.35574627235532E+00 -6.66133814775094E-16 2.58066686145283E+00 7.37030838990927E+00 2.13849462853231E+00 3.36075493001583E+00 Reduced coordinates (xred) 1.57712968344615E-01 1.57712968344616E-01 1.22505836736232E-02 6.85736346120859E-01 1.43856890543118E-01 9.43705848564167E-03 8.28792018721756E-01 3.30460511128033E-01 -3.93230726664791E-03 1.43856890543118E-01 6.85736346120859E-01 9.43705848564166E-03 3.30460511128033E-01 8.28792018721756E-01 -3.93230726664792E-03 6.62576104422750E-01 6.62576104422750E-01 -8.93484826131599E-03 8.27523468373505E-01 8.27523468373506E-01 -2.47583004376103E-02 5.40650574839333E-01 1.78998388205967E-01 1.12155410153894E-01 3.10292729442754E-01 3.10292729442754E-01 8.61222422771069E-02 1.78998388205969E-01 5.40650574839334E-01 1.12155410153894E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49232E-03 5.41263E-04 (free atoms) -2.01829864648497E-04 -0.00000000000000E+00 -1.81666386779532E-04 1.47684179912135E-04 -4.53157905314779E-04 7.72991106383807E-05 2.09846419787946E-04 -1.05983547345830E-04 1.93777231190180E-04 1.47684179912135E-04 4.53157905314779E-04 7.72991106383807E-05 2.09846419787946E-04 1.05983547345830E-04 1.93777231190180E-04 1.04803452161862E-04 -0.00000000000000E+00 -3.83600050916777E-05 -3.98133708689244E-04 -0.00000000000000E+00 -4.18540617034990E-04 -8.56110713295767E-04 1.34065931261356E-03 2.98740673148851E-04 1.49232034836725E-03 -0.00000000000000E+00 -5.01067021048624E-04 -8.56110713295767E-04 -1.34065931261356E-03 2.98740673148851E-04 Reduced forces (fred) 2.06704715929595E-03 2.06704715929595E-03 5.44366254066325E-03 -4.19209175037713E-03 1.16706703372300E-03 -2.31628030076583E-03 -2.77584294676250E-03 -1.52245499508601E-03 -5.80656594410934E-03 1.16706703372300E-03 -4.19209175037713E-03 -2.31628030076583E-03 -1.52245499508601E-03 -2.77584294676250E-03 -5.80656594410934E-03 -1.07334798273225E-03 -1.07334798273225E-03 1.14946373117795E-03 4.07749939781863E-03 4.07749939781863E-03 1.25416370033521E-02 1.66953721230928E-02 8.40399612599399E-04 -8.95181238875251E-03 -1.52836476515719E-02 -1.52836476515719E-02 1.50145539920621E-02 8.40399612599399E-04 1.66953721230928E-02 -8.95181238875251E-03 Scale of Primitive Cell (acell) [bohr] 1.18262502347332E+01 1.18262502347332E+01 2.99651610689522E+01 Real space primitive translations (rprimd) [bohr] 1.02415327032790E+01 -5.91312511736662E+00 0.00000000000000E+00 1.02415327032790E+01 5.91312511736662E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99651610689522E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62934820208558E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18259900543661E+01 1.18259900543661E+01 2.99651610689522E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.80267407811590E-06 0.00000000000000E+00 3.32393819685046E-07 0.00000000000000E+00 -2.10920437243236E-05 0.00000000000000E+00 3.32393819685046E-07 0.00000000000000E+00 8.40669832074756E-06 Total energy (etotal) [Ha]= -7.66759546110610E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.30479E-05 Relative =-5.61427E-07 --- Iteration: ( 94/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.688498556467 -7.669E+01 2.265E-04 5.514E+00 1.210E-01 1.201E-01 ETOT 2 -76.676103528890 1.240E-02 3.787E-05 5.453E-01 1.107E-01 1.761E-02 ETOT 3 -76.675245653509 8.579E-04 6.826E-05 1.396E-01 2.875E-02 1.236E-02 ETOT 4 -76.674974380094 2.713E-04 1.461E-05 1.180E-02 8.811E-03 1.045E-02 ETOT 5 -76.674968742811 5.637E-06 4.782E-06 3.941E-03 2.209E-03 1.131E-02 ETOT 6 -76.674957141182 1.160E-05 6.385E-06 1.389E-03 1.149E-03 1.156E-02 ETOT 7 -76.674956865523 2.757E-07 2.623E-06 4.722E-04 5.682E-04 1.155E-02 ETOT 8 -76.674962348506 -5.483E-06 2.067E-06 2.668E-04 4.192E-04 1.151E-02 ETOT 9 -76.674973468158 -1.112E-05 1.440E-06 1.420E-04 5.141E-04 1.153E-02 ETOT 10 -76.674981460293 -7.992E-06 8.502E-07 9.979E-05 2.196E-04 1.156E-02 ETOT 11 -76.674989959284 -8.499E-06 1.035E-06 6.460E-05 1.825E-04 1.157E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 1.825E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.74661372E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.50353284E-05 sigma(3 1)= 3.89900413E-06 sigma(3 3)= -3.16506333E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87076932 2 1.90363 0.88840314 3 1.20000 2.57103938 4 1.90363 0.88840314 5 1.20000 2.57103938 6 1.90363 0.89751376 7 1.20000 2.58261032 8 1.41465 4.66258614 9 1.50737 2.60269627 10 1.41465 4.66258614 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629303607866193 Compensation charge over fine fft grid = 1.629335766724496 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04115 0.00000 -0.00001 0.00014 0.00000 -0.00069 0.00220 0.04115 38.79510 0.00000 -0.00013 -0.00000 0.00000 0.01491 -0.04072 0.00000 0.00000 0.07294 0.00000 0.00000 -0.01294 0.00000 0.00000 -0.00001 -0.00013 0.00000 0.07300 -0.00003 0.00000 -0.01317 0.00018 0.00014 -0.00000 0.00000 -0.00003 0.07297 0.00000 0.00018 -0.01305 0.00000 0.00000 -0.01294 0.00000 0.00000 19.64008 0.00000 0.00000 -0.00069 0.01491 0.00000 -0.01317 0.00018 0.00000 19.55425 0.03846 0.00220 -0.04072 0.00000 0.00018 -0.01305 0.00000 0.03846 19.59377 Atom # 10 0.64685 -1.86351 0.00201 0.00180 0.00089 -0.01432 -0.01275 -0.00637 -1.86351 5.43825 -0.00547 -0.00485 -0.00244 0.03913 0.03469 0.01748 0.00201 -0.00547 -0.36401 -0.00063 -0.00161 1.26408 0.00343 0.00865 0.00180 -0.00485 -0.00063 -0.36286 0.00035 0.00343 1.25799 -0.00200 0.00089 -0.00244 -0.00161 0.00035 -0.36216 0.00865 -0.00200 1.25422 -0.01432 0.03913 1.26408 0.00343 0.00865 -1.84784 -0.01775 -0.04461 -0.01275 0.03469 0.00343 1.25799 -0.00200 -0.01775 -1.81689 0.01078 -0.00637 0.01748 0.00865 -0.00200 1.25422 -0.04461 0.01078 -1.79745 Augmentation waves occupancies Rhoij: Atom # 1 1.17776 -0.00144 0.00000 0.02463 -0.04379 0.00000 -0.00004 0.00022 -0.00144 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.15914 0.00000 0.00000 -0.00164 0.00000 0.00000 0.02463 -0.00000 0.00000 0.63916 0.23269 0.00000 -0.00061 -0.00037 -0.04379 0.00024 0.00000 0.23269 0.87557 0.00000 -0.00037 -0.00113 0.00000 0.00000 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00061 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00113 0.00000 0.00000 0.00000 Atom # 10 2.00298 0.03284 0.00743 -0.00467 0.01303 -0.00943 -0.00869 -0.00352 0.03284 0.00230 -0.02863 -0.02388 -0.01229 -0.00147 -0.00099 -0.00071 0.00743 -0.02863 1.86780 -0.02481 -0.02025 0.05125 0.00442 0.01391 -0.00467 -0.02388 -0.02481 1.79649 0.06628 0.00431 0.03484 0.00008 0.01303 -0.01229 -0.02025 0.06628 1.82835 0.01400 0.00009 0.03194 -0.00943 -0.00147 0.05125 0.00431 0.01400 0.00188 0.00033 0.00072 -0.00869 -0.00099 0.00442 0.03484 0.00009 0.00033 0.00100 0.00008 -0.00352 -0.00071 0.01391 0.00008 0.03194 0.00072 0.00008 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22529438883286E+00 0.00000000000000E+00 3.98110334944477E-01 8.49136339839952E+00 -3.18763545393977E+00 2.56890630646822E-01 1.18680487114743E+01 -2.94943022385066E+00 -1.45686450402104E-01 8.49136339839952E+00 3.18763545393977E+00 2.56890630646822E-01 1.18680487114743E+01 2.94943022385066E+00 -1.45686450402104E-01 1.35697185869912E+01 0.00000000000000E+00 -2.54475377229974E-01 1.69553556006456E+01 0.00000000000000E+00 -7.24107831817472E-01 7.41752550263534E+00 -2.15530041552024E+00 3.34479251266651E+00 6.33339981672280E+00 0.00000000000000E+00 2.66285902971465E+00 7.41752550263534E+00 2.15530041552024E+00 3.34479251266651E+00 Reduced coordinates (xred) 1.57376930526151E-01 1.57376930526151E-01 1.32786369456826E-02 6.83726833143387E-01 1.44938427459880E-01 8.56837193031510E-03 8.28359565515318E-01 3.29833673535050E-01 -4.85924959236374E-03 1.44938427459880E-01 6.83726833143387E-01 8.56837193031510E-03 3.29833673535050E-01 8.28359565515318E-01 -4.85924959236374E-03 6.62128910377427E-01 6.62128910377427E-01 -8.48781317451537E-03 8.27329694197182E-01 8.27329694197182E-01 -2.41520105464497E-02 5.44084405506049E-01 1.79785886611143E-01 1.11562754181025E-01 3.09035673271179E-01 3.09035673271179E-01 8.88174337349092E-02 1.79785886611143E-01 5.44084405506049E-01 1.11562754181025E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.15726E-02 4.19616E-03 (free atoms) -2.05881137082116E-03 -0.00000000000000E+00 -6.69495815216680E-04 9.17913397904258E-04 -3.71998273247522E-03 -9.85255138097873E-04 1.77007029905376E-03 -7.23908089604499E-04 6.59939215314562E-04 9.17913397904258E-04 3.71998273247522E-03 -9.85255138097873E-04 1.77007029905376E-03 7.23908089604499E-04 6.59939215314562E-04 1.50034259744798E-03 -0.00000000000000E+00 -9.47751071315305E-04 -2.33834320159835E-03 -0.00000000000000E+00 -1.73053713110270E-03 -6.00006446376983E-03 1.15726370421050E-02 3.80310656035235E-03 9.52097350859516E-03 -0.00000000000000E+00 -3.60779725750340E-03 -6.00006446376983E-03 -1.15726370421050E-02 3.80310656035235E-03 Reduced forces (fred) 2.10967158266929E-02 2.10967158266929E-02 2.00723315450309E-02 -3.14144372952599E-02 1.26026526086653E-02 2.95391955242396E-02 -2.24208350391316E-02 -1.38551158533606E-02 -1.97858125895443E-02 1.26026526086653E-02 -3.14144372952599E-02 2.95391955242396E-02 -1.38551158533606E-02 -2.24208350391316E-02 -1.97858125895443E-02 -1.53740657690354E-02 -1.53740657690354E-02 2.84147761542648E-02 2.39610887760561E-02 2.39610887760561E-02 5.18836925593596E-02 1.29950108304561E-01 -6.98434589622213E-03 -1.14021946135344E-01 -9.75617656629657E-02 -9.75617656629657E-02 1.08166326142642E-01 -6.98434589622213E-03 1.29950108304561E-01 -1.14021946135344E-01 Scale of Primitive Cell (acell) [bohr] 1.18326059741242E+01 1.18326059741242E+01 2.99812651383557E+01 Real space primitive translations (rprimd) [bohr] 1.02470367735916E+01 -5.91630298706211E+00 0.00000000000000E+00 1.02470367735916E+01 5.91630298706211E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99812651383557E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63520287030564E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18323456539292E+01 1.18323456539292E+01 2.99812651383557E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.74661372470344E-05 0.00000000000000E+00 3.89900412853870E-06 0.00000000000000E+00 -4.50353284344056E-05 0.00000000000000E+00 3.89900412853870E-06 0.00000000000000E+00 -3.16506332979977E-05 Total energy (etotal) [Ha]= -7.66749899592843E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.64652E-04 Relative = 1.25810E-05 --- Iteration: ( 95/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.697020431906 -7.670E+01 8.701E-03 8.740E+00 1.490E-01 1.550E-01 ETOT 2 -76.677530150699 1.949E-02 1.611E-04 8.827E-01 1.340E-01 2.105E-02 ETOT 3 -76.676078116094 1.452E-03 6.869E-05 1.301E-01 2.251E-02 1.097E-02 ETOT 4 -76.675795913826 2.822E-04 1.325E-05 2.173E-02 9.816E-03 4.841E-03 ETOT 5 -76.675776477519 1.944E-05 4.807E-06 5.335E-03 3.345E-03 3.080E-03 ETOT 6 -76.675763648851 1.283E-05 4.253E-06 2.444E-03 1.145E-03 2.252E-03 ETOT 7 -76.675770761032 -7.112E-06 1.659E-06 7.848E-04 8.611E-04 1.391E-03 ETOT 8 -76.675788357682 -1.760E-05 1.133E-06 4.801E-04 4.375E-04 1.032E-03 ETOT 9 -76.675826806167 -3.845E-05 7.708E-07 2.501E-04 6.536E-04 7.045E-04 ETOT 10 -76.675843546523 -1.674E-05 4.877E-07 1.953E-04 1.252E-04 6.753E-04 ETOT 11 -76.675879797939 -3.625E-05 2.111E-07 1.132E-04 3.164E-04 5.489E-04 At SCF step 11, forces are converged : for the second time, max diff in force= 3.164E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.16201493E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.08122072E-06 sigma(3 1)= -3.16927297E-07 sigma(3 3)= 3.35914579E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87965081 2 1.90363 0.88693615 3 1.20000 2.59467147 4 1.90363 0.88693615 5 1.20000 2.59467147 6 1.90363 0.90273422 7 1.20000 2.58751328 8 1.41465 4.66508361 9 1.50737 2.64369011 10 1.41465 4.66508361 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633719532694936 Compensation charge over fine fft grid = 1.633672046620652 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04229 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00222 0.04229 38.77629 0.00000 -0.00015 0.00003 0.00000 0.02181 -0.04165 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01135 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01163 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01146 0.00000 0.00000 -0.01135 0.00000 0.00000 19.58051 0.00000 0.00000 -0.00103 0.02181 0.00000 -0.01163 0.00018 0.00000 19.49164 0.03830 0.00222 -0.04165 0.00000 0.00018 -0.01146 0.00000 0.03830 19.53332 Atom # 10 0.64714 -1.86443 0.00202 0.00194 0.00082 -0.01438 -0.01378 -0.00587 -1.86443 5.44128 -0.00549 -0.00525 -0.00225 0.03923 0.03754 0.01608 0.00202 -0.00549 -0.36457 -0.00080 -0.00153 1.26704 0.00434 0.00821 0.00194 -0.00525 -0.00080 -0.36339 0.00032 0.00434 1.26081 -0.00180 0.00082 -0.00225 -0.00153 0.00032 -0.36270 0.00821 -0.00180 1.25710 -0.01438 0.03923 1.26704 0.00434 0.00821 -1.86329 -0.02240 -0.04229 -0.01378 0.03754 0.00434 1.26081 -0.00180 -0.02240 -1.83163 0.00976 -0.00587 0.01608 0.00821 -0.00180 1.25710 -0.04229 0.00976 -1.81266 Augmentation waves occupancies Rhoij: Atom # 1 1.18380 -0.00148 0.00000 0.03430 -0.04700 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18209 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03430 -0.00001 0.00000 0.63786 0.23569 0.00000 -0.00060 -0.00036 -0.04700 0.00025 0.00000 0.23569 0.88821 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00466 0.03301 0.00161 -0.00129 0.01055 -0.00975 -0.00920 -0.00329 0.03301 0.00234 -0.02858 -0.02591 -0.01119 -0.00150 -0.00109 -0.00066 0.00161 -0.02858 1.87705 -0.02298 -0.01457 0.05173 0.00592 0.01337 -0.00129 -0.02591 -0.02298 1.80525 0.06865 0.00587 0.03546 0.00050 0.01055 -0.01119 -0.01457 0.06865 1.81811 0.01347 0.00049 0.03154 -0.00975 -0.00150 0.05173 0.00587 0.01347 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00592 0.03546 0.00049 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01337 0.00050 0.03154 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23150185168411E+00 1.22124532708767E-15 3.61320975053577E-01 8.49722167956594E+00 -3.20723371376435E+00 2.87609344626422E-01 1.18733321142787E+01 -2.94622181840750E+00 -1.12560784181078E-01 8.49722167956593E+00 3.20723371376435E+00 2.87609344626421E-01 1.18733321142787E+01 2.94622181840749E+00 -1.12560784181078E-01 1.35718613817955E+01 0.00000000000000E+00 -2.70179087509978E-01 1.69491964924300E+01 4.44089209850063E-15 -7.45288012729730E-01 7.36166280718583E+00 -2.13549289564467E+00 3.36365128580908E+00 6.35987397242400E+00 -1.11022302462516E-15 2.56541014040179E+00 7.36166280718586E+00 2.13549289564466E+00 3.36365128580907E+00 Reduced coordinates (xred) 1.57780088745176E-01 1.57780088745176E-01 1.20592221535719E-02 6.86104990887319E-01 1.43659281097014E-01 9.59906902658760E-03 8.28872957546422E-01 3.30572700029498E-01 -3.75675810688431E-03 1.43659281097014E-01 6.86104990887319E-01 9.59906902658760E-03 3.30572700029498E-01 8.28872957546422E-01 -3.75675810688432E-03 6.62654577202529E-01 6.62654577202529E-01 -9.01732770163435E-03 8.27555065562267E-01 8.27555065562268E-01 -2.48742650840273E-02 5.40027812144809E-01 1.78847722724223E-01 1.12263114801748E-01 3.10524804203419E-01 3.10524804203419E-01 8.56215191867667E-02 1.78847722724225E-01 5.40027812144809E-01 1.12263114801748E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.48926E-04 2.12769E-04 (free atoms) 1.08451818209335E-04 -0.00000000000000E+00 -2.86466462953783E-05 -1.20388415040797E-04 1.22592659939036E-04 3.02635473809663E-04 -6.28953529451273E-05 -3.72530035973026E-05 6.63996747587650E-05 -1.20388415040797E-04 -1.22592659939036E-04 3.02635473809663E-04 -6.28953529451273E-05 3.72530035973026E-05 6.63996747587650E-05 -6.05198468782820E-05 -0.00000000000000E+00 1.19256676396497E-04 -7.29088587405409E-07 -0.00000000000000E+00 2.25091725708851E-05 8.20703561110262E-06 -3.93713199569744E-04 -5.48926452676353E-04 3.02950582005995E-04 -0.00000000000000E+00 2.46663405543845E-04 8.20703561110262E-06 3.93713199569744E-04 -5.48926452676353E-04 Reduced forces (fred) -1.11060354367018E-03 -1.11060354367018E-03 8.58316899684550E-04 1.95767496324984E-03 5.08006157984446E-04 -9.06762833374958E-03 4.23821432721063E-04 8.64341421799569E-04 -1.98948115571212E-03 5.08006157984446E-04 1.95767496324984E-03 -9.06762833374958E-03 8.64341421799569E-04 4.23821432721063E-04 -1.98948115571212E-03 6.19754998257937E-04 6.19754998257937E-04 -3.57319386345896E-03 7.46624982588105E-06 7.46624982588105E-06 -6.74424608601517E-04 -2.41189066853331E-03 2.24380196364642E-03 1.64470509447390E-02 -3.10237297528166E-03 -3.10237297528166E-03 -7.39058133817860E-03 2.24380196364642E-03 -2.41189066853331E-03 1.64470509447390E-02 Scale of Primitive Cell (acell) [bohr] 1.18250864773331E+01 1.18250864773331E+01 2.99622123593234E+01 Real space primitive translations (rprimd) [bohr] 1.02405248893705E+01 -5.91254323866656E+00 0.00000000000000E+00 1.02405248893705E+01 5.91254323866656E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99622123593234E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62827687386370E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18248263225689E+01 1.18248263225689E+01 2.99622123593234E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.16201493484336E-05 0.00000000000000E+00 -3.16927296693960E-07 0.00000000000000E+00 2.08122071838347E-06 0.00000000000000E+00 -3.16927296693960E-07 0.00000000000000E+00 3.35914579172731E-05 Total energy (etotal) [Ha]= -7.66758797979389E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.89839E-04 Relative =-1.16053E-05 --- Iteration: ( 96/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676042114769 -7.668E+01 2.116E-02 4.160E-02 1.040E-02 1.039E-02 ETOT 2 -76.675955125058 8.699E-05 1.306E-05 4.648E-03 9.222E-03 1.958E-03 ETOT 3 -76.675948749450 6.376E-06 1.341E-05 7.515E-04 1.868E-03 1.152E-03 ETOT 4 -76.675947903195 8.463E-07 2.852E-06 1.499E-04 7.706E-04 9.430E-04 ETOT 5 -76.675948020462 -1.173E-07 4.308E-06 1.738E-05 2.001E-04 1.041E-03 ETOT 6 -76.675948249281 -2.288E-07 9.121E-07 8.676E-06 8.169E-05 1.122E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 8.169E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.75651398E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.21256376E-05 sigma(3 1)= -6.00691174E-07 sigma(3 3)= 2.59809386E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88091734 2 1.90363 0.88679235 3 1.20000 2.59311838 4 1.90363 0.88679235 5 1.20000 2.59311838 6 1.90363 0.90419739 7 1.20000 2.58751736 8 1.41465 4.66564186 9 1.50737 2.64689217 10 1.41465 4.66564186 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633797918504144 Compensation charge over fine fft grid = 1.633716222178881 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04155 0.00000 -0.00003 0.00014 0.00000 -0.00105 0.00223 0.04155 38.78260 0.00000 -0.00015 0.00003 0.00000 0.02221 -0.04184 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01271 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61681 0.00000 0.00000 -0.00105 0.02221 0.00000 -0.01271 0.00018 0.00000 19.52773 0.03827 0.00223 -0.04184 0.00000 0.00018 -0.01254 0.00000 0.03827 19.56953 Atom # 10 0.64690 -1.86365 0.00202 0.00195 0.00082 -0.01438 -0.01384 -0.00583 -1.86365 5.43871 -0.00549 -0.00527 -0.00223 0.03922 0.03769 0.01597 0.00202 -0.00549 -0.36413 -0.00082 -0.00152 1.26468 0.00440 0.00817 0.00195 -0.00527 -0.00082 -0.36296 0.00031 0.00440 1.25846 -0.00179 0.00082 -0.00223 -0.00152 0.00031 -0.36226 0.00817 -0.00179 1.25475 -0.01438 0.03922 1.26468 0.00440 0.00817 -1.85083 -0.02271 -0.04209 -0.01384 0.03769 0.00440 1.25846 -0.00179 -0.02271 -1.81921 0.00970 -0.00583 0.01597 0.00817 -0.00179 1.25475 -0.04209 0.00970 -1.80021 Augmentation waves occupancies Rhoij: Atom # 1 1.18395 -0.00148 0.00000 0.03491 -0.04731 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18328 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03491 -0.00001 0.00000 0.63749 0.23578 0.00000 -0.00060 -0.00036 -0.04731 0.00025 0.00000 0.23578 0.88867 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00469 0.03301 0.00126 -0.00112 0.01037 -0.00977 -0.00922 -0.00327 0.03301 0.00234 -0.02856 -0.02603 -0.01111 -0.00150 -0.00110 -0.00066 0.00126 -0.02856 1.87744 -0.02287 -0.01425 0.05174 0.00602 0.01332 -0.00112 -0.02603 -0.02287 1.80565 0.06874 0.00598 0.03551 0.00053 0.01037 -0.01111 -0.01425 0.06874 1.81714 0.01342 0.00052 0.03150 -0.00977 -0.00150 0.05174 0.00598 0.01342 0.00190 0.00042 0.00068 -0.00922 -0.00110 0.00602 0.03551 0.00052 0.00042 0.00105 0.00010 -0.00327 -0.00066 0.01332 0.00053 0.03150 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23233675878296E+00 0.00000000000000E+00 3.58494194390427E-01 8.49736968501426E+00 -3.20824197034317E+00 2.89342397206447E-01 1.18737408720332E+01 -2.94606483466735E+00 -1.10410696186458E-01 8.49736968501426E+00 3.20824197034317E+00 2.89342397206447E-01 1.18737408720332E+01 2.94606483466735E+00 -1.10410696186458E-01 1.35722082110026E+01 0.00000000000000E+00 -2.70323262340060E-01 1.69488357692028E+01 0.00000000000000E+00 -7.46589889159731E-01 7.35765694858663E+00 -2.13433567156151E+00 3.36497755492676E+00 6.36179482816874E+00 0.00000000000000E+00 2.55887326567179E+00 7.35765694858663E+00 2.13433567156151E+00 3.36497755492676E+00 Reduced coordinates (xred) 1.57827717009449E-01 1.57827717009449E-01 1.19653976314000E-02 6.86227323306506E-01 1.43587487496848E-01 9.65733026746633E-03 8.28915686717524E-01 3.30620310949001E-01 -3.68515837439722E-03 1.43587487496848E-01 6.86227323306506E-01 9.65733026746633E-03 3.30620310949001E-01 8.28915686717524E-01 -3.68515837439722E-03 6.62700330000882E-01 6.62700330000882E-01 -9.02253195038759E-03 8.27573441459286E-01 8.27573441459286E-01 -2.49187993310990E-02 5.39757834103733E-01 1.78757769555937E-01 1.12312263616702E-01 3.10632099543504E-01 3.10632099543504E-01 8.54070626281239E-02 1.78757769555937E-01 5.39757834103733E-01 1.12312263616702E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.12228E-03 4.45992E-04 (free atoms) 1.53919119887828E-04 -0.00000000000000E+00 2.19752799371853E-04 -5.74268777815108E-05 3.69495846727262E-04 5.72647655426766E-04 -1.91633366661431E-04 3.34022648322270E-05 -4.14436522647542E-04 -5.74268777815108E-05 -3.69495846727262E-04 5.72647655426766E-04 -1.91633366661431E-04 -3.34022648322270E-05 -4.14436522647542E-04 -2.71312363166406E-04 -0.00000000000000E+00 7.22535793898808E-04 1.20209224468220E-04 -0.00000000000000E+00 -6.30388559299380E-04 3.40570677055990E-04 -1.12227707324047E-03 -5.29845706608271E-04 -1.85836846415738E-04 -0.00000000000000E+00 4.31369113686813E-04 3.40570677055990E-04 1.12227707324047E-03 -5.29845706608271E-04 Reduced forces (fred) -1.57614403388715E-03 -1.57614403388715E-03 -6.58399371276356E-03 2.77262096415995E-03 -1.59650936910849E-03 -1.71570445233724E-02 2.15982466830101E-03 1.76485717469865E-03 1.24168951078241E-02 -1.59650936910849E-03 2.77262096415995E-03 -1.71570445233724E-02 1.76485717469865E-03 2.15982466830101E-03 1.24168951078241E-02 2.77826018519466E-03 2.77826018519466E-03 -2.16478294605320E-02 -1.23095202273678E-03 -1.23095202273678E-03 1.88870145130756E-02 -1.01226939946396E-02 3.14775233502115E-03 1.58746592126027E-02 1.90298409299657E-03 1.90298409299657E-03 -1.29242109338887E-02 3.14775233502115E-03 -1.01226939946396E-02 1.58746592126027E-02 Scale of Primitive Cell (acell) [bohr] 1.18245722434153E+01 1.18245722434153E+01 2.99609094017614E+01 Real space primitive translations (rprimd) [bohr] 1.02400795627977E+01 -5.91228612170767E+00 0.00000000000000E+00 1.02400795627977E+01 5.91228612170767E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99609094017614E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62780354914859E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18243120999644E+01 1.18243120999644E+01 2.99609094017614E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.75651397561543E-06 0.00000000000000E+00 -6.00691174034804E-07 0.00000000000000E+00 -3.21256376407310E-05 0.00000000000000E+00 -6.00691174034804E-07 0.00000000000000E+00 2.59809385668579E-06 Total energy (etotal) [Ha]= -7.66759482492807E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.84513E-05 Relative =-8.92736E-07 --- Iteration: ( 97/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675998223724 -7.668E+01 6.125E-07 1.584E-02 6.452E-03 6.793E-03 ETOT 2 -76.675962098819 3.612E-05 4.070E-08 1.480E-03 5.759E-03 1.469E-03 ETOT 3 -76.675959790476 2.308E-06 1.855E-07 3.845E-04 1.649E-03 1.124E-03 ETOT 4 -76.675959100262 6.902E-07 3.376E-08 3.913E-05 4.397E-04 9.300E-04 ETOT 5 -76.675959137030 -3.677E-08 6.078E-09 1.140E-05 1.200E-04 8.882E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.200E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00806748E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.99018923E-05 sigma(3 1)= -4.25300762E-07 sigma(3 3)= -5.64079757E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88008699 2 1.90363 0.88675534 3 1.20000 2.59380056 4 1.90363 0.88675534 5 1.20000 2.59380056 6 1.90363 0.90267115 7 1.20000 2.58870456 8 1.41465 4.66550892 9 1.50737 2.64328806 10 1.41465 4.66550892 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633632092543337 Compensation charge over fine fft grid = 1.633571247963153 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04136 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00223 0.04136 38.78468 0.00000 -0.00015 0.00003 0.00000 0.02186 -0.04177 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01270 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01298 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01281 0.00000 0.00000 -0.01270 0.00000 0.00000 19.62612 0.00000 0.00000 -0.00104 0.02186 0.00000 -0.01298 0.00018 0.00000 19.53719 0.03829 0.00223 -0.04177 0.00000 0.00018 -0.01281 0.00000 0.03829 19.57890 Atom # 10 0.64685 -1.86348 0.00202 0.00194 0.00082 -0.01438 -0.01379 -0.00585 -1.86348 5.43816 -0.00549 -0.00525 -0.00224 0.03923 0.03757 0.01604 0.00202 -0.00549 -0.36404 -0.00081 -0.00152 1.26419 0.00436 0.00819 0.00194 -0.00525 -0.00081 -0.36286 0.00031 0.00436 1.25796 -0.00180 0.00082 -0.00224 -0.00152 0.00031 -0.36217 0.00819 -0.00180 1.25424 -0.01438 0.03923 1.26419 0.00436 0.00819 -1.84820 -0.02252 -0.04220 -0.01379 0.03757 0.00436 1.25796 -0.00180 -0.02252 -1.81657 0.00975 -0.00585 0.01604 0.00819 -0.00180 1.25424 -0.04220 0.00975 -1.79756 Augmentation waves occupancies Rhoij: Atom # 1 1.18359 -0.00148 0.00000 0.03439 -0.04721 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18220 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03439 -0.00001 0.00000 0.63755 0.23565 0.00000 -0.00060 -0.00036 -0.04721 0.00025 0.00000 0.23565 0.88807 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00459 0.03300 0.00148 -0.00131 0.01048 -0.00976 -0.00920 -0.00328 0.03300 0.00234 -0.02858 -0.02594 -0.01115 -0.00150 -0.00109 -0.00066 0.00148 -0.02858 1.87714 -0.02295 -0.01441 0.05173 0.00596 0.01336 -0.00131 -0.02594 -0.02295 1.80528 0.06871 0.00591 0.03547 0.00051 0.01048 -0.01115 -0.01441 0.06871 1.81766 0.01345 0.00050 0.03152 -0.00976 -0.00150 0.05173 0.00591 0.01345 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00596 0.03547 0.00050 0.00041 0.00105 0.00010 -0.00328 -0.00066 0.01336 0.00051 0.03152 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23201828307482E+00 6.66133814775094E-16 3.60149595815009E-01 8.49711647059663E+00 -3.20740957116502E+00 2.88010935377453E-01 1.18734945198822E+01 -2.94620118936967E+00 -1.11843564349023E-01 8.49711647059663E+00 3.20740957116502E+00 2.88010935377453E-01 1.18734945198822E+01 2.94620118936966E+00 -1.11843564349023E-01 1.35720706203581E+01 0.00000000000000E+00 -2.69708133928504E-01 1.69490953699978E+01 5.32907051820075E-15 -7.45679286220020E-01 7.36016121333444E+00 -2.13520701046334E+00 3.36412269694127E+00 6.36066531674267E+00 -8.88178419700125E-16 2.56318287487881E+00 7.36016121333446E+00 2.13520701046333E+00 3.36412269694127E+00 Reduced coordinates (xred) 1.57807735750535E-01 1.57807735750535E-01 1.20203121760274E-02 6.86125299190627E-01 1.43641486260686E-01 9.61262040434134E-03 8.28891916357772E-01 3.30587468669962E-01 -3.73287815390306E-03 1.43641486260687E-01 6.86125299190627E-01 9.61262040434133E-03 3.30587468669962E-01 8.28891916357772E-01 -3.73287815390307E-03 6.62675005664714E-01 6.62675005664714E-01 -9.00174817327759E-03 8.27562881486742E-01 8.27562881486743E-01 -2.48877075185333E-02 5.39938640541530E-01 1.78801338076550E-01 1.12280578641727E-01 3.10568228143555E-01 3.10568228143555E-01 8.55485017290326E-02 1.78801338076552E-01 5.39938640541530E-01 1.12280578641727E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.88175E-04 3.82501E-04 (free atoms) 1.38372812403192E-04 -0.00000000000000E+00 3.39370044525568E-04 -8.81747123546540E-05 2.88563839426919E-04 5.62033576179368E-04 -1.23498543509501E-04 -2.48079280059900E-05 -6.10969971795311E-04 -8.81747123546540E-05 -2.88563839426919E-04 5.62033576179368E-04 -1.23498543509501E-04 2.48079280059900E-05 -6.10969971795311E-04 -1.71487264760368E-04 -0.00000000000000E+00 8.88174900872274E-04 3.45984387126480E-05 -0.00000000000000E+00 -8.28097499433048E-04 1.70634589783303E-04 -6.51230987631937E-04 -2.89501775184422E-04 8.05933458062321E-05 -0.00000000000000E+00 2.77428895635936E-04 1.70634589783303E-04 6.51230987631937E-04 -2.89501775184422E-04 Reduced forces (fred) -1.41698839236429E-03 -1.41698839236429E-03 -1.01681206426037E-02 2.60906130623200E-03 -8.03178463545446E-04 -1.68395098505969E-02 1.11799473231075E-03 1.41134610549711E-03 1.83057299323744E-02 -8.03178463545446E-04 2.60906130623200E-03 -1.68395098505969E-02 1.41134610549711E-03 1.11799473231075E-03 1.83057299323744E-02 1.75609254002658E-03 1.75609254002658E-03 -2.66112748885280E-02 -3.54300712678284E-04 -3.54300712678284E-04 2.48112507685967E-02 -5.59773287030963E-03 2.10301119978000E-03 8.67397999266067E-03 -8.25305444948791E-04 -8.25305444948791E-04 -8.31225538634122E-03 2.10301119978000E-03 -5.59773287030963E-03 8.67397999266067E-03 Scale of Primitive Cell (acell) [bohr] 1.18249042449465E+01 1.18249042449465E+01 2.99617506218574E+01 Real space primitive translations (rprimd) [bohr] 1.02403670761237E+01 -5.91245212247327E+00 0.00000000000000E+00 1.02403670761237E+01 5.91245212247327E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99617506218574E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62810913402540E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18246440941915E+01 1.18246440941915E+01 2.99617506218574E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.00806747926305E-05 0.00000000000000E+00 -4.25300761554734E-07 0.00000000000000E+00 -3.99018922518425E-05 0.00000000000000E+00 -4.25300761554734E-07 0.00000000000000E+00 -5.64079756664661E-06 Total energy (etotal) [Ha]= -7.66759591370297E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.08877E-05 Relative =-1.41997E-07 --- Iteration: ( 98/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -85.265608621090 -8.527E+01 9.107E-02 2.651E+03 4.949E+01 4.949E+01 ETOT 2 -81.293374639278 3.972E+00 1.217E-01 1.913E+03 1.091E+04 1.092E+04 ETOT 3 -75.982846692436 5.311E+00 1.714E-01 1.239E+02 1.092E+04 3.316E+02 ETOT 4 -76.280622311285 -2.978E-01 6.992E-02 1.615E+02 8.504E+02 8.545E+02 ETOT 5 -76.089807871417 1.908E-01 1.008E-02 8.011E+01 8.065E+02 4.804E+01 ETOT 6 -76.049312284544 4.050E-02 1.114E-02 1.545E+01 4.800E+01 7.649E-02 ETOT 7 -76.043001718376 6.311E-03 1.441E-03 5.214E+00 5.222E-02 5.325E-02 ETOT 8 -76.052122624599 -9.121E-03 7.151E-04 1.722E+01 1.769E-01 2.011E-01 ETOT 9 -76.035278403215 1.684E-02 3.445E-04 2.439E+00 1.042E-01 9.693E-02 ETOT 10 -76.035922157516 -6.438E-04 1.388E-04 1.659E+00 4.062E-02 5.630E-02 ETOT 11 -76.034742888893 1.179E-03 2.211E-04 1.839E+00 1.627E-02 5.459E-02 ETOT 12 -76.033443118620 1.300E-03 1.193E-04 9.768E-02 1.122E-02 5.084E-02 ETOT 13 -76.032615538395 8.276E-04 1.168E-04 3.333E-01 9.833E-03 5.515E-02 ETOT 14 -76.031688704412 9.268E-04 1.076E-04 9.456E-02 8.131E-03 4.874E-02 ETOT 15 -76.031439335232 2.494E-04 9.001E-05 2.133E-02 3.283E-03 4.937E-02 ETOT 16 -76.030613585159 8.258E-04 9.212E-05 1.816E-02 9.266E-04 4.955E-02 ETOT 17 -76.030089313871 5.243E-04 7.292E-05 9.083E-03 1.333E-03 4.900E-02 ETOT 18 -76.029546462620 5.429E-04 7.348E-05 7.230E-03 1.413E-03 5.030E-02 ETOT 19 -76.029378523039 1.679E-04 5.391E-05 7.036E-03 1.743E-03 4.904E-02 ETOT 20 -76.029161382281 2.171E-04 5.297E-05 5.316E-03 5.794E-04 4.914E-02 ETOT 21 -76.028852978474 3.084E-04 3.722E-05 3.340E-03 3.812E-04 4.933E-02 ETOT 22 -76.028357201236 4.958E-04 3.575E-05 1.024E-03 8.469E-04 4.965E-02 ETOT 23 -76.028282451982 7.475E-05 2.452E-05 8.103E-04 2.377E-04 4.964E-02 ETOT 24 -76.028197588214 8.486E-05 2.248E-05 3.732E-04 3.817E-04 4.979E-02 At SCF step 24, forces are converged : for the second time, max diff in force= 3.817E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.71989085E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.00803491E-05 sigma(3 1)= 4.83031065E-05 sigma(3 3)= 1.16230405E-04 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.57900917 2 1.90363 0.78136851 3 1.20000 2.46084325 4 1.90363 0.78136851 5 1.20000 2.46084325 6 1.90363 0.70951520 7 1.20000 2.44717246 8 1.41465 4.36029900 9 1.50737 1.95634422 10 1.41465 4.36029900 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.324857248772540 Compensation charge over fine fft grid = 1.325020084487588 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33868 0.07574 0.00000 0.00022 0.00025 0.00000 -0.00217 -0.00358 0.07574 38.49810 0.00000 -0.00177 -0.00242 0.00000 0.06112 0.09369 0.00000 0.00000 0.07218 0.00000 0.00000 0.02946 0.00000 0.00000 0.00022 -0.00177 0.00000 0.07214 -0.00001 0.00000 0.02955 -0.00038 0.00025 -0.00242 0.00000 -0.00001 0.07216 0.00000 -0.00038 0.02976 0.00000 0.00000 0.02946 0.00000 0.00000 18.37296 0.00000 0.00000 -0.00217 0.06112 0.00000 0.02955 -0.00038 0.00000 18.39194 0.04809 -0.00358 0.09369 0.00000 -0.00038 0.02976 0.00000 0.04809 18.35494 Atom # 10 0.64658 -1.86219 0.00016 0.00095 0.00022 -0.00114 -0.00683 -0.00158 -1.86219 5.43298 -0.00044 -0.00258 -0.00060 0.00320 0.01867 0.00437 0.00016 -0.00044 -0.35592 0.00024 0.00010 1.22241 -0.00135 -0.00054 0.00095 -0.00258 0.00024 -0.35641 0.00068 -0.00135 1.22494 -0.00391 0.00022 -0.00060 0.00010 0.00068 -0.35675 -0.00054 -0.00391 1.22710 -0.00114 0.00320 1.22241 -0.00135 -0.00054 -1.63869 0.00731 0.00290 -0.00683 0.01867 -0.00135 1.22494 -0.00391 0.00731 -1.65120 0.02123 -0.00158 0.00437 -0.00054 -0.00391 1.22710 0.00290 0.02123 -1.66375 Augmentation waves occupancies Rhoij: Atom # 1 1.37363 0.00017 0.00000 0.09840 0.13469 0.00000 0.00002 -0.00010 0.00017 0.00000 0.00000 0.00021 0.00011 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.42525 0.00000 0.00000 -0.00030 0.00000 0.00000 0.09840 0.00021 0.00000 0.48712 0.16984 0.00000 -0.00031 -0.00012 0.13469 0.00011 0.00000 0.16984 0.35815 0.00000 -0.00011 -0.00023 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00031 -0.00011 0.00000 0.00000 0.00000 -0.00010 -0.00000 0.00000 -0.00012 -0.00023 0.00000 0.00000 0.00000 Atom # 10 1.99349 0.01243 0.00959 0.00169 0.00577 -0.00017 -0.00456 -0.00074 0.01243 0.00066 -0.00206 -0.01371 -0.00279 -0.00003 -0.00041 -0.00003 0.00959 -0.00206 1.56358 0.05936 0.02742 0.01439 0.00139 0.00129 0.00169 -0.01371 0.05936 1.64189 0.16863 0.00141 0.02294 0.00321 0.00577 -0.00279 0.02742 0.16863 1.44485 0.00129 0.00315 0.01659 -0.00017 -0.00003 0.01439 0.00141 0.00129 0.00019 0.00002 0.00002 -0.00456 -0.00041 0.00139 0.02294 0.00315 0.00002 0.00043 0.00005 -0.00074 -0.00003 0.00129 0.00321 0.01659 0.00002 0.00005 0.00024 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.01268215717165E+00 0.00000000000000E+00 1.58780710620786E+00 8.29098081446721E+00 -2.55655261152674E+00 -7.25564144344623E-01 1.16936998924487E+01 -3.05033799968789E+00 -1.21023446934504E+00 8.29098081446721E+00 2.55655261152674E+00 -7.25564144344623E-01 1.16936998924487E+01 3.05033799968789E+00 -1.21023446934504E+00 1.34881111548104E+01 0.00000000000000E+00 2.31229770343726E-01 1.71446321265379E+01 0.00000000000000E+00 -3.81886513500501E-02 9.20215694513817E+00 -2.77552860010794E+00 2.73932570536890E+00 5.50287785946136E+00 0.00000000000000E+00 5.78369212256240E+00 9.20215694513817E+00 2.77552860010794E+00 2.73932570536890E+00 Reduced coordinates (xred) 1.44162195605782E-01 1.44162195605782E-01 5.19366758138005E-02 6.08623402638158E-01 1.84852932124700E-01 -2.37329771353291E-02 8.12374134692410E-01 3.06754511014543E-01 -3.95863924826344E-02 1.84852932124700E-01 6.08623402638158E-01 -2.37329771353291E-02 3.06754511014543E-01 8.12374134692410E-01 -3.95863924826344E-02 6.45430090931932E-01 6.45430090931932E-01 7.56345375574196E-03 8.20401118097210E-01 8.20401118097210E-01 -1.24913888921351E-03 6.70373371795641E-01 2.10305757505905E-01 8.96024904737580E-02 2.63322485739805E-01 2.63322485739805E-01 1.89182767605671E-01 2.10305757505905E-01 6.70373371795641E-01 8.96024904737580E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.97917E-02 3.00712E-02 (free atoms) -3.63340372668542E-02 -0.00000000000000E+00 -2.43613377291539E-02 -7.95605651927584E-03 -4.48532711933125E-02 4.91057722163481E-02 4.91522863515589E-02 1.40178508766564E-02 4.41366220484997E-02 -7.95605651927584E-03 4.48532711933125E-02 4.91057722163481E-02 4.91522863515589E-02 -1.40178508766564E-02 4.41366220484997E-02 -1.53062022933710E-02 -0.00000000000000E+00 -4.67519602631646E-02 -2.23427558307392E-02 -0.00000000000000E+00 -2.39708338846941E-02 -5.19359178153219E-03 1.05849853730745E-02 -2.08044697977733E-02 1.97771928946266E-03 -0.00000000000000E+00 -4.97917170571363E-02 -5.19359178153219E-03 -1.05849853730745E-02 -2.08044697977733E-02 Reduced forces (fred) 3.79651909822435E-01 3.79651909822435E-01 7.44774372964431E-01 -1.87461703077501E-01 3.53726301201520E-01 -1.50126077303207E+00 -4.29021044729505E-01 -5.98156818740782E-01 -1.34934400468496E+00 3.53726301201520E-01 -1.87461703077501E-01 -1.50126077303207E+00 -5.98156818740782E-01 -4.29021044729505E-01 -1.34934400468496E+00 1.59933477530391E-01 1.59933477530391E-01 1.42930007690779E+00 2.33457951824545E-01 2.33457951824545E-01 7.32835896550236E-01 1.18125342978623E-01 -9.59036107087124E-03 6.36033871405641E-01 -2.06650557388548E-02 -2.06650557388548E-02 1.52223146620032E+00 -9.59036107087124E-03 1.18125342978623E-01 6.36033871405641E-01 Scale of Primitive Cell (acell) [bohr] 1.20657421383284E+01 1.20657421383284E+01 3.05719817706537E+01 Real space primitive translations (rprimd) [bohr] 1.04489326917924E+01 -6.03287106916419E+00 0.00000000000000E+00 1.04489326917924E+01 6.03287106916419E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.05719817706537E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.85433592706707E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.20654766890814E+01 1.20654766890814E+01 3.05719817706537E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.71989084567604E-05 0.00000000000000E+00 4.83031064868737E-05 0.00000000000000E+00 9.00803490943798E-05 0.00000000000000E+00 4.83031064868737E-05 0.00000000000000E+00 1.16230404844938E-04 Total energy (etotal) [Ha]= -7.60281975882139E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.47762E-01 Relative = 8.48388E-03 --- Iteration: ( 99/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -82.811837394406 -8.281E+01 1.289E+02 1.754E+03 1.097E+00 1.142E+00 ETOT 2 -77.979817749557 4.832E+00 7.420E-02 3.563E+02 9.255E+03 9.255E+03 ETOT 3 -77.333185305890 6.466E-01 2.111E-02 5.245E+01 9.256E+03 1.845E+03 ETOT 4 -77.078559725624 2.546E-01 4.556E-03 1.323E+01 1.798E+03 6.326E+02 ETOT 5 -76.955071234973 1.235E-01 1.524E-03 4.694E+00 6.326E+02 1.227E-01 ETOT 6 -76.882846804503 7.222E-02 4.765E-04 2.027E+00 3.314E-02 8.957E-02 ETOT 7 -76.842143379538 4.070E-02 8.457E-04 9.965E-01 2.506E+01 2.506E+01 ETOT 8 -76.797604671311 4.454E-02 4.282E-03 5.817E-01 5.390E+01 5.390E+01 ETOT 9 -76.749148973508 4.846E-02 1.071E-03 3.177E-01 5.306E+01 5.015E+00 ETOT 10 -76.722232069141 2.692E-02 4.051E-04 1.849E-01 5.014E+00 4.448E-02 ETOT 11 -76.702302568458 1.993E-02 1.032E-04 1.113E-01 1.171E+00 1.182E+00 ETOT 12 -76.690240743499 1.206E-02 1.682E-04 6.592E-02 4.202E+01 4.215E+01 ETOT 13 -76.683998612568 6.242E-03 5.664E-05 3.947E-02 4.174E+01 4.082E-01 ETOT 14 -76.677344024455 6.655E-03 1.118E-04 1.554E-02 4.063E-01 5.745E-03 ETOT 15 -76.676622090751 7.219E-04 8.596E-05 1.235E-02 1.042E-03 5.716E-03 ETOT 16 -76.675249796697 1.372E-03 7.092E-05 4.923E-03 1.965E-03 5.464E-03 ETOT 17 -76.675133084961 1.167E-04 1.667E-04 1.829E-03 1.093E-03 5.370E-03 ETOT 18 -76.675484104053 -3.510E-04 5.956E-05 3.248E-04 1.325E-03 5.274E-03 ETOT 19 -76.675597582961 -1.135E-04 1.548E-04 2.124E-04 1.631E-04 5.267E-03 ETOT 20 -76.675687441361 -8.986E-05 3.935E-05 1.793E-04 2.576E-04 5.301E-03 At SCF step 20, forces are converged : for the second time, max diff in force= 2.576E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.03089349E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.88063163E-06 sigma(3 1)= 1.96965489E-06 sigma(3 3)= 2.72608115E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87495212 2 1.90363 0.88809264 3 1.20000 2.59019454 4 1.90363 0.88809264 5 1.20000 2.59019454 6 1.90363 0.90030197 7 1.20000 2.58615943 8 1.41465 4.66002524 9 1.50737 2.62627475 10 1.41465 4.66002524 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632014251564598 Compensation charge over fine fft grid = 1.631971746125044 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33791 0.04231 0.00000 -0.00002 0.00014 0.00000 -0.00085 0.00220 0.04231 38.77987 0.00000 -0.00014 0.00002 0.00000 0.01815 -0.04104 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01128 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07301 -0.00003 0.00000 -0.01154 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01139 0.00000 0.00000 -0.01128 0.00000 0.00000 19.58071 0.00000 0.00000 -0.00085 0.01815 0.00000 -0.01154 0.00018 0.00000 19.49331 0.03844 0.00220 -0.04104 0.00000 0.00018 -0.01139 0.00000 0.03844 19.53392 Atom # 10 0.64718 -1.86458 0.00202 0.00187 0.00086 -0.01435 -0.01332 -0.00614 -1.86458 5.44177 -0.00548 -0.00507 -0.00236 0.03917 0.03625 0.01685 0.00202 -0.00548 -0.36464 -0.00072 -0.00157 1.26747 0.00389 0.00845 0.00187 -0.00507 -0.00072 -0.36348 0.00033 0.00389 1.26127 -0.00189 0.00086 -0.00236 -0.00157 0.00033 -0.36278 0.00845 -0.00189 1.25755 -0.01435 0.03917 1.26747 0.00389 0.00845 -1.86562 -0.02013 -0.04353 -0.01332 0.03625 0.00389 1.26127 -0.00189 -0.02013 -1.83414 0.01020 -0.00614 0.01685 0.00845 -0.00189 1.25755 -0.04353 0.01020 -1.81498 Augmentation waves occupancies Rhoij: Atom # 1 1.18106 -0.00146 0.00000 0.02920 -0.04552 0.00000 -0.00005 0.00023 -0.00146 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17199 0.00000 0.00000 -0.00166 0.00000 0.00000 0.02920 -0.00000 0.00000 0.63924 0.23471 0.00000 -0.00060 -0.00037 -0.04552 0.00025 0.00000 0.23471 0.88265 0.00000 -0.00037 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00037 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00395 0.03297 0.00433 -0.00296 0.01182 -0.00960 -0.00898 -0.00342 0.03297 0.00232 -0.02860 -0.02500 -0.01179 -0.00149 -0.00104 -0.00069 0.00433 -0.02860 1.87301 -0.02405 -0.01712 0.05155 0.00518 0.01367 -0.00296 -0.02500 -0.02405 1.80149 0.06755 0.00510 0.03517 0.00032 0.01182 -0.01179 -0.01712 0.06755 1.82369 0.01376 0.00032 0.03177 -0.00960 -0.00149 0.05155 0.00510 0.01376 0.00189 0.00037 0.00070 -0.00898 -0.00104 0.00518 0.03517 0.00032 0.00037 0.00102 0.00009 -0.00342 -0.00069 0.01367 0.00032 0.03177 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22707923584729E+00 0.00000000000000E+00 3.82650259714834E-01 8.49326924037306E+00 -3.19933456542722E+00 2.74507737900707E-01 1.18707032787905E+01 -2.94809639507972E+00 -1.28118792297494E-01 8.49326924037306E+00 3.19933456542722E+00 2.74507737900707E-01 1.18707032787905E+01 2.94809639507972E+00 -1.28118792297494E-01 1.35688318190537E+01 0.00000000000000E+00 -2.68253795430317E-01 1.69505944529132E+01 0.00000000000000E+00 -7.36839852736117E-01 7.39163272402104E+00 -2.14459414777095E+00 3.35453638178699E+00 6.34841718515790E+00 0.00000000000000E+00 2.61200883062906E+00 7.39163272402104E+00 2.14459414777095E+00 3.35453638178699E+00 Reduced coordinates (xred) 1.57515919341874E-01 1.57515919341874E-01 1.27671855774046E-02 6.85034249290978E-01 1.44090178615526E-01 9.15899347572297E-03 8.28649390414974E-01 3.30184715313045E-01 -4.27470348101698E-03 1.44090178615526E-01 6.85034249290978E-01 9.15899347572297E-03 3.30184715313045E-01 8.28649390414974E-01 -4.27470348101698E-03 6.62303855025226E-01 6.62303855025226E-01 -8.95032971009693E-03 8.27369975606090E-01 8.27369975606090E-01 -2.45847765730519E-02 5.42094775205068E-01 1.79486406334132E-01 1.11924629410540E-01 3.09870534995818E-01 3.09870534995818E-01 8.71500818928307E-02 1.79486406334132E-01 5.42094775205068E-01 1.11924629410540E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.30057E-03 1.89719E-03 (free atoms) -7.23289366300960E-04 -0.00000000000000E+00 -2.86157199851130E-04 8.26852906983867E-04 -1.51274726363903E-03 -2.41352042623343E-04 4.98966601112939E-04 -3.83645424216005E-04 3.42720279364810E-04 8.26852906983867E-04 1.51274726363903E-03 -2.41352042623343E-04 4.98966601112939E-04 3.83645424216005E-04 3.42720279364810E-04 5.59193548851768E-04 -0.00000000000000E+00 -2.05385643402078E-04 -1.03622624730089E-03 -0.00000000000000E+00 -6.16552837825987E-04 -2.95952120460229E-03 5.30056515962296E-03 1.17114195722874E-03 4.46772545776106E-03 -0.00000000000000E+00 -1.43692470686121E-03 -2.95952120460229E-03 -5.30056515962296E-03 1.17114195722874E-03 Reduced forces (fred) 7.40913078897441E-03 7.40913078897441E-03 8.57652817674200E-03 -1.74169229255475E-02 4.76921823587341E-04 7.23365547031566E-03 -7.38025924985470E-03 -2.84222978211457E-03 -1.02718021221984E-02 4.76921823587341E-04 -1.74169229255475E-02 7.23365547031566E-03 -2.84222978211457E-03 -7.38025924985470E-03 -1.02718021221984E-02 -5.72818892801135E-03 -5.72818892801135E-03 6.15569260061466E-03 1.06147499893228E-02 1.06147499893228E-02 1.84789437023279E-02 6.16657479382496E-02 -1.03308638044792E-03 -3.51007488204473E-02 -4.57658632741582E-02 -4.57658632741582E-02 4.30666264649754E-02 -1.03308638044792E-03 6.16657479382496E-02 -3.51007488204473E-02 Scale of Primitive Cell (acell) [bohr] 1.18287073982800E+01 1.18287073982800E+01 2.99713869901014E+01 Real space primitive translations (rprimd) [bohr] 1.02436606069105E+01 -5.91435369914002E+00 0.00000000000000E+00 1.02436606069105E+01 5.91435369914002E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99713869901014E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63161090284254E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18284471638547E+01 1.18284471638547E+01 2.99713869901014E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.03089348579792E-05 0.00000000000000E+00 1.96965489147894E-06 0.00000000000000E+00 5.88063163428869E-06 0.00000000000000E+00 1.96965489147894E-06 0.00000000000000E+00 2.72608115026332E-05 Total energy (etotal) [Ha]= -7.66756874413609E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.47490E-01 Relative =-8.48033E-03 --- Iteration: (100/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.816362136900 -7.682E+01 1.207E+00 6.531E+01 4.042E-01 4.072E-01 ETOT 2 -76.683765662416 1.326E-01 1.193E-03 6.407E+00 3.615E-01 4.569E-02 ETOT 3 -76.674066756518 9.699E-03 6.188E-04 1.037E+00 6.280E-02 2.612E-02 ETOT 4 -76.671867431582 2.199E-03 1.621E-04 1.833E-01 2.931E-02 1.469E-02 ETOT 5 -76.671653995018 2.134E-04 3.716E-05 3.840E-02 8.247E-03 1.773E-02 ETOT 6 -76.671417502668 2.365E-04 3.809E-05 1.722E-02 2.861E-03 2.059E-02 ETOT 7 -76.671287071426 1.304E-04 2.065E-05 5.123E-03 2.137E-03 2.047E-02 ETOT 8 -76.671254251702 3.282E-05 1.144E-05 2.895E-03 1.180E-03 2.054E-02 ETOT 9 -76.671252095498 2.156E-06 1.227E-05 1.531E-03 1.628E-03 2.057E-02 ETOT 10 -76.671272092466 -2.000E-05 3.902E-06 1.185E-03 3.397E-04 2.063E-02 ETOT 11 -76.671336751717 -6.466E-05 5.421E-06 6.718E-04 8.381E-04 2.058E-02 ETOT 12 -76.671374846831 -3.810E-05 1.630E-06 4.833E-04 4.062E-04 2.060E-02 ETOT 13 -76.671487243613 -1.124E-04 1.591E-06 2.119E-04 6.444E-04 2.061E-02 ETOT 14 -76.671539671698 -5.243E-05 1.475E-06 1.243E-04 2.403E-04 2.060E-02 ETOT 15 -76.671590091477 -5.042E-05 5.344E-07 6.418E-05 2.052E-04 2.059E-02 At SCF step 15, 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)= 8.92920415E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.79132588E-05 sigma(3 1)= -9.11090725E-06 sigma(3 3)= 3.47381971E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89558306 2 1.90363 0.88007251 3 1.20000 2.59691762 4 1.90363 0.88007251 5 1.20000 2.59691762 6 1.90363 0.90563334 7 1.20000 2.58996245 8 1.41465 4.66181977 9 1.50737 2.67786601 10 1.41465 4.66181977 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634401260599336 Compensation charge over fine fft grid = 1.634431495223484 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33800 0.04214 0.00000 -0.00007 0.00014 0.00000 -0.00180 0.00233 0.04214 38.76378 0.00000 -0.00016 0.00004 0.00000 0.03695 -0.04397 0.00000 0.00000 0.07300 0.00000 0.00000 -0.01173 0.00000 0.00000 -0.00007 -0.00016 0.00000 0.07307 -0.00003 0.00000 -0.01208 0.00016 0.00014 0.00004 0.00000 -0.00003 0.07303 0.00000 0.00016 -0.01184 0.00000 0.00000 -0.01173 0.00000 0.00000 19.58579 0.00000 0.00000 -0.00180 0.03695 0.00000 -0.01208 0.00016 0.00000 19.48984 0.03761 0.00233 -0.04397 0.00000 0.00016 -0.01184 0.00000 0.03761 19.53678 Atom # 10 0.64662 -1.86275 0.00197 0.00220 0.00062 -0.01395 -0.01566 -0.00440 -1.86275 5.43572 -0.00531 -0.00598 -0.00168 0.03794 0.04276 0.01203 0.00197 -0.00531 -0.36334 -0.00112 -0.00130 1.26045 0.00604 0.00700 0.00220 -0.00598 -0.00112 -0.36230 0.00025 0.00604 1.25497 -0.00142 0.00062 -0.00168 -0.00130 0.00025 -0.36153 0.00700 -0.00142 1.25089 -0.01395 0.03794 1.26045 0.00604 0.00700 -1.82865 -0.03109 -0.03604 -0.01566 0.04276 0.00604 1.25497 -0.00142 -0.03109 -1.80091 0.00779 -0.00440 0.01203 0.00700 -0.00142 1.25089 -0.03604 0.00779 -1.78024 Augmentation waves occupancies Rhoij: Atom # 1 1.19823 -0.00153 0.00000 0.05453 -0.05101 0.00000 -0.00011 0.00024 -0.00153 0.00000 0.00000 -0.00003 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.22092 0.00000 0.00000 -0.00176 0.00000 0.00000 0.05453 -0.00003 0.00000 0.62337 0.23825 0.00000 -0.00057 -0.00033 -0.05101 0.00026 0.00000 0.23825 0.90882 0.00000 -0.00033 -0.00122 0.00000 0.00000 -0.00176 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00057 -0.00033 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00033 -0.00122 0.00000 0.00000 0.00000 Atom # 10 2.00606 0.03229 -0.00661 0.00727 0.00683 -0.00978 -0.00997 -0.00245 0.03229 0.00236 -0.02741 -0.02980 -0.00821 -0.00149 -0.00126 -0.00051 -0.00661 -0.02741 1.88183 -0.02017 -0.01071 0.05102 0.00882 0.01157 0.00727 -0.02980 -0.02017 1.81232 0.06599 0.00891 0.03676 0.00105 0.00683 -0.00821 -0.01071 0.06599 1.78784 0.01167 0.00100 0.03007 -0.00978 -0.00149 0.05102 0.00891 0.01167 0.00187 0.00056 0.00057 -0.00997 -0.00126 0.00882 0.03676 0.00100 0.00056 0.00115 0.00012 -0.00245 -0.00051 0.01157 0.00105 0.03007 0.00057 0.00012 0.00083 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.25262789608872E+00 -4.55191440096314E-15 2.67879504118298E-01 8.51290534949483E+00 -3.23837745709924E+00 3.41290771528872E-01 1.18848376421550E+01 -2.93847826065800E+00 -4.68666142690709E-02 8.51290534949483E+00 3.23837745709924E+00 3.41290771528871E-01 1.18848376421550E+01 2.93847826065800E+00 -4.68666142690718E-02 1.35858316532342E+01 0.00000000000000E+00 -2.72191022662239E-01 1.69438094764772E+01 0.00000000000000E+00 -7.80117304982589E-01 7.23210501675384E+00 -2.09746576298740E+00 3.40258722099520E+00 6.40927394997349E+00 8.88178419700125E-16 2.36725491773407E+00 7.23210501675383E+00 2.09746576298741E+00 3.40258722099520E+00 Reduced coordinates (xred) 1.59020600471522E-01 1.59020600471522E-01 8.95234536876684E-03 6.90411946491516E-01 1.41977963256079E-01 1.14056984984939E-02 8.29870677124586E-01 3.32225989779536E-01 -1.56624941718652E-03 1.41977963256080E-01 6.90411946491516E-01 1.14056984984939E-02 3.32225989779536E-01 8.29870677124586E-01 -1.56624941718655E-03 6.64209733305252E-01 6.64209733305252E-01 -9.09643329813733E-03 8.28380879492703E-01 8.28380879492703E-01 -2.60709738333382E-02 5.31184468923079E-01 1.75969081484726E-01 1.13712081295513E-01 3.13348659813458E-01 3.13348659813458E-01 7.91120010066479E-02 1.75969081484724E-01 5.31184468923079E-01 1.13712081295513E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.05865E-02 7.49704E-03 (free atoms) 1.00483808474135E-03 -0.00000000000000E+00 2.98734262272466E-03 -3.15543220293732E-03 7.21824891742542E-03 5.88651246010937E-03 -1.93095920963506E-03 9.74238644885749E-04 -3.52292287631455E-03 -3.15543220293732E-03 -7.21824891742542E-03 5.88651246010937E-03 -1.93095920963506E-03 -9.74238644885749E-04 -3.52292287631455E-03 -3.81372471914036E-03 -0.00000000000000E+00 3.79919930971528E-03 4.35747783718328E-03 -0.00000000000000E+00 1.52911599898100E-04 8.23890383350716E-03 -2.05865225313524E-02 -1.10794487344295E-02 -7.85361604465383E-03 -0.00000000000000E+00 1.04922647689313E-02 8.23890383350716E-03 2.05865225313524E-02 -1.10794487344295E-02 Reduced forces (fred) -1.02765439691173E-02 -1.02765439691173E-02 -8.93897439657391E-02 7.48929207136547E-02 -1.03513029794881E-02 -1.76141108708978E-01 2.55007012755328E-02 1.39953877396335E-02 1.05415820578886E-01 -1.03513029794881E-02 7.48929207136547E-02 -1.76141108708978E-01 1.39953877396335E-02 2.55007012755328E-02 1.05415820578886E-01 3.90032089323562E-02 3.90032089323562E-02 -1.13682793191132E-01 -4.45642071775125E-02 -4.45642071775125E-02 -4.57554773272570E-03 -2.05818516845965E-01 3.72989139605716E-02 3.31528455463499E-01 8.03194383503340E-02 8.03194383503340E-02 -3.13958249777216E-01 3.72989139605716E-02 -2.05818516845965E-01 3.31528455463499E-01 Scale of Primitive Cell (acell) [bohr] 1.18095433765600E+01 1.18095433765600E+01 2.99228295026332E+01 Real space primitive translations (rprimd) [bohr] 1.02270645641010E+01 -5.90477168828000E+00 0.00000000000000E+00 1.02270645641010E+01 5.90477168828000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99228295026332E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61398845926579E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18092835637477E+01 1.18092835637477E+01 2.99228295026332E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.92920414798471E-06 0.00000000000000E+00 -9.11090725322070E-06 0.00000000000000E+00 -3.79132587998133E-05 0.00000000000000E+00 -9.11090725322070E-06 0.00000000000000E+00 3.47381970821499E-05 Total energy (etotal) [Ha]= -7.66715900914769E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.09735E-03 Relative = 5.34388E-05 --- Iteration: (101/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.747412313691 -7.675E+01 3.950E-03 3.014E+01 2.861E-01 2.943E-01 ETOT 2 -76.680930361050 6.648E-02 1.688E-04 1.868E+00 2.556E-01 4.492E-02 ETOT 3 -76.677254352204 3.676E-03 2.070E-04 4.174E-01 6.012E-02 1.821E-02 ETOT 4 -76.676383436017 8.709E-04 2.051E-04 3.573E-02 1.518E-02 1.073E-02 ETOT 5 -76.676247935738 1.355E-04 4.194E-05 1.781E-02 3.002E-03 7.985E-03 ETOT 6 -76.676123971535 1.240E-04 8.139E-05 4.961E-03 2.367E-03 5.740E-03 ETOT 7 -76.676047469933 7.650E-05 1.389E-05 2.314E-03 1.064E-03 4.751E-03 ETOT 8 -76.675968837810 7.863E-05 2.529E-05 1.242E-03 1.246E-03 3.679E-03 ETOT 9 -76.675923778706 4.506E-05 5.088E-06 7.372E-04 8.793E-04 2.876E-03 ETOT 10 -76.675897039365 2.674E-05 6.897E-06 4.678E-04 6.624E-04 2.213E-03 ETOT 11 -76.675887006854 1.003E-05 2.259E-06 2.744E-04 4.339E-04 1.779E-03 ETOT 12 -76.675890036509 -3.030E-06 2.190E-06 1.526E-04 3.930E-04 1.588E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 3.930E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.76551793E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.85811245E-05 sigma(3 1)= -7.79547051E-07 sigma(3 3)= -4.06053135E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88071645 2 1.90363 0.88623025 3 1.20000 2.59168297 4 1.90363 0.88623025 5 1.20000 2.59168297 6 1.90363 0.90331719 7 1.20000 2.58845418 8 1.41465 4.66439957 9 1.50737 2.64645254 10 1.41465 4.66439957 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633874714877656 Compensation charge over fine fft grid = 1.633855808963508 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04052 0.00000 -0.00003 0.00014 0.00000 -0.00105 0.00224 0.04052 38.79192 0.00000 -0.00015 0.00003 0.00000 0.02228 -0.04200 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01394 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01422 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01404 0.00000 0.00000 -0.01394 0.00000 0.00000 19.66749 0.00000 0.00000 -0.00105 0.02228 0.00000 -0.01422 0.00018 0.00000 19.57827 0.03822 0.00224 -0.04200 0.00000 0.00018 -0.01404 0.00000 0.03822 19.62009 Atom # 10 0.64658 -1.86262 0.00203 0.00195 0.00082 -0.01441 -0.01384 -0.00581 -1.86262 5.43534 -0.00550 -0.00527 -0.00223 0.03930 0.03770 0.01592 0.00203 -0.00550 -0.36357 -0.00082 -0.00152 1.26164 0.00442 0.00816 0.00195 -0.00527 -0.00082 -0.36239 0.00031 0.00442 1.25540 -0.00179 0.00082 -0.00223 -0.00152 0.00031 -0.36169 0.00816 -0.00179 1.25168 -0.01441 0.03930 1.26164 0.00442 0.00816 -1.83474 -0.02283 -0.04203 -0.01384 0.03770 0.00442 1.25540 -0.00179 -0.02283 -1.80303 0.00972 -0.00581 0.01592 0.00816 -0.00179 1.25168 -0.04203 0.00972 -1.78401 Augmentation waves occupancies Rhoij: Atom # 1 1.18378 -0.00148 0.00000 0.03499 -0.04766 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18362 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03499 -0.00001 0.00000 0.63697 0.23548 0.00000 -0.00060 -0.00036 -0.04766 0.00025 0.00000 0.23548 0.88820 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00473 0.03303 0.00097 -0.00128 0.01019 -0.00980 -0.00923 -0.00327 0.03303 0.00234 -0.02862 -0.02603 -0.01107 -0.00150 -0.00110 -0.00066 0.00097 -0.02862 1.87814 -0.02264 -0.01386 0.05179 0.00606 0.01331 -0.00128 -0.02603 -0.02264 1.80586 0.06894 0.00602 0.03552 0.00052 0.01019 -0.01107 -0.01386 0.06894 1.81700 0.01341 0.00051 0.03148 -0.00980 -0.00150 0.05179 0.00602 0.01341 0.00191 0.00042 0.00068 -0.00923 -0.00110 0.00606 0.03552 0.00051 0.00042 0.00105 0.00010 -0.00327 -0.00066 0.01331 0.00052 0.03148 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23253774993059E+00 -1.88737914186277E-15 3.56791341653911E-01 8.49752407600412E+00 -3.20791666533789E+00 2.89290986601082E-01 1.18740034677363E+01 -2.94590820962707E+00 -1.09868900425294E-01 8.49752407600412E+00 3.20791666533789E+00 2.89290986601081E-01 1.18740034677363E+01 2.94590820962707E+00 -1.09868900425295E-01 1.35726522466129E+01 0.00000000000000E+00 -2.68775470356066E-01 1.69492704388364E+01 -1.77635683940025E-15 -7.45930034091271E-01 7.35553198178751E+00 -2.13380476627393E+00 3.36486859354239E+00 6.36271529757233E+00 -2.22044604925031E-16 2.55747247339375E+00 7.35553198178751E+00 2.13380476627393E+00 3.36486859354239E+00 Reduced coordinates (xred) 1.57839869161336E-01 1.57839869161335E-01 1.19087382289057E-02 6.86217516423001E-01 1.43624664619178E-01 9.65575738313709E-03 8.28927542509631E-01 3.30651276830677E-01 -3.66712927672916E-03 1.43624664619178E-01 6.86217516423001E-01 9.65575738313708E-03 3.30651276830678E-01 8.28927542509631E-01 -3.66712927672918E-03 6.62731828831293E-01 6.62731828831293E-01 -8.97100446435764E-03 8.27606925395836E-01 8.27606925395835E-01 -2.48971442857721E-02 5.39617172065652E-01 1.78701557942861E-01 1.12310290573227E-01 3.10681646363205E-01 3.10681646363205E-01 8.53615731595325E-02 1.78701557942861E-01 5.39617172065652E-01 1.12310290573227E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.58826E-03 6.92570E-04 (free atoms) 2.90154081828790E-04 -0.00000000000000E+00 5.64569598381251E-04 -7.42162690903887E-05 4.41684890612960E-04 7.12245821659392E-04 -2.45819394456905E-04 5.56856083642204E-05 -9.93934288991150E-04 -7.42162690903887E-05 -4.41684890612960E-04 7.12245821659392E-04 -2.45819394456905E-04 -5.56856083642204E-05 -9.93934288991150E-04 -2.50669725464507E-04 -0.00000000000000E+00 1.32692966790826E-03 5.76410387966564E-05 -0.00000000000000E+00 -1.38650830447770E-03 6.89983803580661E-04 -1.58826273376602E-03 -3.77610882793049E-05 -8.37021675227675E-04 -0.00000000000000E+00 1.33908149410317E-04 6.89983803580661E-04 1.58826273376602E-03 -3.77610882793049E-05 Reduced forces (fred) -2.97115686864042E-03 -2.97115686864042E-03 -1.69147680124938E-02 3.37129800682558E-03 -1.85135952253509E-03 -2.13392164150877E-02 2.84639724026196E-03 2.18794849550906E-03 2.97787340412105E-02 -1.85135952253509E-03 3.37129800682558E-03 -2.13392164150877E-02 2.18794849550906E-03 2.84639724026196E-03 2.97787340412105E-02 2.56683990754107E-03 2.56683990754107E-03 -3.97554306252370E-02 -5.90240079535774E-04 -5.90240079535774E-04 4.15404343147064E-02 -1.64555089920516E-02 2.32474023403018E-03 1.13133978516572E-03 8.57104157859500E-03 8.57104157859500E-03 -4.01195049955261E-03 2.32474023403018E-03 -1.64555089920516E-02 1.13133978516572E-03 Scale of Primitive Cell (acell) [bohr] 1.18243970766416E+01 1.18243970766416E+01 2.99604655670307E+01 Real space primitive translations (rprimd) [bohr] 1.02399278683717E+01 -5.91219853832082E+00 0.00000000000000E+00 1.02399278683717E+01 5.91219853832082E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99604655670307E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62764232693693E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18241369370444E+01 1.18241369370444E+01 2.99604655670307E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.76551792928361E-05 0.00000000000000E+00 -7.79547050970613E-07 0.00000000000000E+00 -7.85811245489513E-05 0.00000000000000E+00 -7.79547050970613E-07 0.00000000000000E+00 -4.06053135460415E-05 Total energy (etotal) [Ha]= -7.66758900365090E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.29995E-03 Relative =-5.60811E-05 --- Iteration: (102/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678756319411 -7.668E+01 4.847E-05 1.197E+00 6.033E-02 6.102E-02 ETOT 2 -76.676085362126 2.671E-03 6.175E-06 1.032E-01 5.431E-02 8.218E-03 ETOT 3 -76.675927373444 1.580E-04 1.319E-05 2.698E-02 1.325E-02 5.036E-03 ETOT 4 -76.675881293083 4.608E-05 3.063E-06 2.189E-03 3.728E-03 2.453E-03 ETOT 5 -76.675884121036 -2.828E-06 5.517E-07 7.948E-04 9.385E-04 2.868E-03 ETOT 6 -76.675885488355 -1.367E-06 6.499E-07 2.589E-04 4.679E-04 2.943E-03 ETOT 7 -76.675888654513 -3.166E-06 1.768E-07 8.664E-05 1.986E-04 2.920E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.986E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.91940670E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.54825811E-05 sigma(3 1)= 1.03049990E-06 sigma(3 3)= -2.66482608E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87669860 2 1.90363 0.88613693 3 1.20000 2.59049964 4 1.90363 0.88613693 5 1.20000 2.59049964 6 1.90363 0.90120634 7 1.20000 2.58797734 8 1.41465 4.65767003 9 1.50737 2.63231513 10 1.41465 4.65767003 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632472273693958 Compensation charge over fine fft grid = 1.632560443532231 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33775 0.04096 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00221 0.04096 38.79078 0.00000 -0.00014 0.00002 0.00000 0.01944 -0.04134 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01326 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01353 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01337 0.00000 0.00000 -0.01326 0.00000 0.00000 19.64662 0.00000 0.00000 -0.00091 0.01944 0.00000 -0.01353 0.00018 0.00000 19.55869 0.03838 0.00221 -0.04134 0.00000 0.00018 -0.01337 0.00000 0.03838 19.59968 Atom # 10 0.64676 -1.86319 0.00202 0.00190 0.00085 -0.01438 -0.01348 -0.00603 -1.86319 5.43722 -0.00549 -0.00513 -0.00231 0.03923 0.03670 0.01654 0.00202 -0.00549 -0.36387 -0.00075 -0.00155 1.26332 0.00408 0.00836 0.00190 -0.00513 -0.00075 -0.36270 0.00033 0.00408 1.25710 -0.00186 0.00085 -0.00231 -0.00155 0.00033 -0.36201 0.00836 -0.00186 1.25338 -0.01438 0.03923 1.26332 0.00408 0.00836 -1.84367 -0.02105 -0.04305 -0.01348 0.03670 0.00408 1.25710 -0.00186 -0.02105 -1.81209 0.01004 -0.00603 0.01654 0.00836 -0.00186 1.25338 -0.04305 0.01004 -1.79301 Augmentation waves occupancies Rhoij: Atom # 1 1.18153 -0.00147 0.00000 0.03105 -0.04631 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17538 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03105 -0.00001 0.00000 0.63840 0.23502 0.00000 -0.00060 -0.00036 -0.04631 0.00025 0.00000 0.23502 0.88424 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00418 0.03301 0.00317 -0.00246 0.01124 -0.00967 -0.00905 -0.00337 0.03301 0.00233 -0.02860 -0.02530 -0.01155 -0.00149 -0.00106 -0.00068 0.00317 -0.02860 1.87481 -0.02360 -0.01592 0.05163 0.00548 0.01356 -0.00246 -0.02530 -0.02360 1.80286 0.06813 0.00541 0.03529 0.00039 0.01124 -0.01155 -0.01592 0.06813 1.82145 0.01365 0.00039 0.03168 -0.00967 -0.00149 0.05163 0.00541 0.01365 0.00190 0.00039 0.00070 -0.00905 -0.00106 0.00548 0.03529 0.00039 0.00039 0.00103 0.00010 -0.00337 -0.00068 0.01356 0.00039 0.03168 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22892395108620E+00 -4.44089209850063E-16 3.73892910402094E-01 8.49509780331532E+00 -3.20195886088403E+00 2.79429579310597E-01 1.18717141275575E+01 -2.94733677761884E+00 -1.22189101346615E-01 8.49509780331532E+00 3.20195886088403E+00 2.79429579310597E-01 1.18717141275575E+01 2.94733677761883E+00 -1.22189101346615E-01 1.35702326128015E+01 0.00000000000000E+00 -2.68214407560937E-01 1.69502562647651E+01 2.66453525910038E-15 -7.39699832755304E-01 7.37936964410516E+00 -2.14096913997712E+00 3.35804461826883E+00 6.35270605306492E+00 -4.44089209850063E-16 2.59377148549152E+00 7.37936964410518E+00 2.14096913997711E+00 3.35804461826883E+00 Reduced coordinates (xred) 1.57625170306452E-01 1.57625170306452E-01 1.24765157166106E-02 6.85428891414820E-01 1.43975119520216E-01 9.32434780377435E-03 8.28735507271022E-01 3.30338530726231E-01 -4.07735530933199E-03 1.43975119520216E-01 6.85428891414819E-01 9.32434780377434E-03 3.30338530726231E-01 8.28735507271022E-01 -4.07735530933200E-03 6.62452959281204E-01 6.62452959281204E-01 -8.95010624233727E-03 8.27454307052610E-01 8.27454307052611E-01 -2.46832082989240E-02 5.41255708222834E-01 1.79216135974707E-01 1.12055338016049E-01 3.10117670372615E-01 3.10117670372615E-01 8.65521378012472E-02 1.79216135974708E-01 5.41255708222835E-01 1.12055338016049E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.91975E-03 1.13801E-03 (free atoms) -2.91870766877721E-04 -0.00000000000000E+00 2.40372060822955E-04 1.88111241241926E-04 -9.11258609289091E-04 8.34050124938846E-05 3.02873453354166E-04 -2.55893465877358E-04 -6.32374703473099E-04 1.88111241241926E-04 9.11258609289091E-04 8.34050124938846E-05 3.02873453354166E-04 2.55893465877358E-04 -6.32374703473099E-04 4.63188895902555E-04 -0.00000000000000E+00 8.69762229321523E-04 -5.84521254857812E-04 -0.00000000000000E+00 -1.41211202153878E-03 -1.60085408303673E-03 2.91974741833645E-03 1.14750794187577E-03 2.63294190271426E-03 -0.00000000000000E+00 -8.95098770398801E-04 -1.60085408303673E-03 -2.91974741833645E-03 1.14750794187577E-03 Reduced forces (fred) 2.98946071861846E-03 2.98946071861846E-03 -7.20340609845028E-03 -7.31556181062001E-03 3.46213604661470E-03 -2.49945926986201E-03 -4.61541479829352E-03 -1.58889474048211E-03 1.89508372142258E-02 3.46213604661470E-03 -7.31556181062001E-03 -2.49945926986201E-03 -1.58889474048211E-03 -4.61541479829352E-03 1.89508372142258E-02 -4.74417162230247E-03 -4.74417162230247E-03 -2.60648035609721E-02 5.98690766220885E-03 5.98690766220885E-03 4.23177981368624E-02 3.36629219826100E-02 -8.69707035645144E-04 -3.43882133315664E-02 -2.69676764027088E-02 -2.69676764027088E-02 2.68240822969652E-02 -8.69707035645144E-04 3.36629219826100E-02 -3.43882133315664E-02 Scale of Primitive Cell (acell) [bohr] 1.18272658797077E+01 1.18272658797077E+01 2.99677344937186E+01 Real space primitive translations (rprimd) [bohr] 1.02424122518268E+01 -5.91363293985383E+00 0.00000000000000E+00 1.02424122518268E+01 5.91363293985383E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99677344937186E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63028335374344E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18270056769960E+01 1.18270056769960E+01 2.99677344937186E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.91940669852877E-05 0.00000000000000E+00 1.03049990236113E-06 0.00000000000000E+00 -5.54825810625050E-05 0.00000000000000E+00 1.03049990236113E-06 0.00000000000000E+00 -2.66482608339206E-05 Total energy (etotal) [Ha]= -7.66758886545130E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.38200E-06 Relative = 1.80239E-08 --- Iteration: (103/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676269786133 -7.668E+01 4.587E-06 1.299E-01 1.916E-02 2.076E-02 ETOT 2 -76.675978529257 2.913E-04 1.051E-06 1.687E-02 1.712E-02 4.105E-03 ETOT 3 -76.675952595790 2.593E-05 1.331E-06 2.038E-03 3.140E-03 1.907E-03 ETOT 4 -76.675947978581 4.617E-06 1.382E-07 4.448E-04 1.219E-03 1.915E-03 ETOT 5 -76.675947637721 3.409E-07 4.213E-08 7.357E-05 4.206E-04 1.701E-03 ETOT 6 -76.675947562947 7.477E-08 2.828E-08 3.939E-05 1.529E-04 1.606E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.529E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.54493501E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.01963030E-05 sigma(3 1)= 4.73193394E-07 sigma(3 3)= 8.71738729E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87736498 2 1.90363 0.88596599 3 1.20000 2.59119716 4 1.90363 0.88596599 5 1.20000 2.59119716 6 1.90363 0.90119613 7 1.20000 2.58942446 8 1.41465 4.66421561 9 1.50737 2.63721011 10 1.41465 4.66421561 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633238284961457 Compensation charge over fine fft grid = 1.633085287172130 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04176 0.00000 -0.00002 0.00014 0.00000 -0.00096 0.00222 0.04176 38.78250 0.00000 -0.00015 0.00002 0.00000 0.02052 -0.04157 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01210 0.00000 0.00000 -0.00002 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01237 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01221 0.00000 0.00000 -0.01210 0.00000 0.00000 19.60672 0.00000 0.00000 -0.00096 0.02052 0.00000 -0.01237 0.00018 0.00000 19.51840 0.03833 0.00222 -0.04157 0.00000 0.00018 -0.01221 0.00000 0.03833 19.55964 Atom # 10 0.64699 -1.86395 0.00203 0.00191 0.00084 -0.01439 -0.01359 -0.00597 -1.86395 5.43971 -0.00549 -0.00518 -0.00229 0.03927 0.03701 0.01637 0.00203 -0.00549 -0.36431 -0.00077 -0.00154 1.26565 0.00418 0.00830 0.00191 -0.00518 -0.00077 -0.36313 0.00032 0.00418 1.25941 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36244 0.00830 -0.00184 1.25570 -0.01439 0.03927 1.26565 0.00418 0.00830 -1.85594 -0.02156 -0.04276 -0.01359 0.03701 0.00418 1.25941 -0.00184 -0.02156 -1.82425 0.00995 -0.00597 0.01637 0.00830 -0.00184 1.25570 -0.04276 0.00995 -1.80525 Augmentation waves occupancies Rhoij: Atom # 1 1.18261 -0.00147 0.00000 0.03256 -0.04651 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17816 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03256 -0.00001 0.00000 0.63828 0.23523 0.00000 -0.00060 -0.00036 -0.04651 0.00025 0.00000 0.23523 0.88591 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00443 0.03303 0.00252 -0.00202 0.01091 -0.00971 -0.00911 -0.00334 0.03303 0.00234 -0.02862 -0.02553 -0.01141 -0.00149 -0.00107 -0.00067 0.00252 -0.02862 1.87592 -0.02328 -0.01532 0.05170 0.00565 0.01349 -0.00202 -0.02553 -0.02328 1.80392 0.06840 0.00559 0.03536 0.00043 0.01091 -0.01141 -0.01532 0.06840 1.82028 0.01358 0.00042 0.03163 -0.00971 -0.00149 0.05170 0.00559 0.01358 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00565 0.03536 0.00042 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01349 0.00043 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23007275135070E+00 -2.22044604925031E-16 3.68679271438215E-01 8.49589142012954E+00 -3.20364260989654E+00 2.82192455525463E-01 1.18723637228824E+01 -2.94687107066570E+00 -1.18693925938953E-01 8.49589142012954E+00 3.20364260989654E+00 2.82192455525463E-01 1.18723637228824E+01 2.94687107066569E+00 -1.18693925938953E-01 1.35711712118910E+01 4.44089209850063E-16 -2.68038869841137E-01 1.69501162222712E+01 8.88178419700125E-16 -7.41328551842657E-01 7.37212922045473E+00 -2.13886148221547E+00 3.36009364304998E+00 6.35545942172116E+00 0.00000000000000E+00 2.58317582533346E+00 7.37212922045476E+00 2.13886148221546E+00 3.36009364304998E+00 Reduced coordinates (xred) 1.57692622699281E-01 1.57692622699281E-01 1.23034278870312E-02 6.85659440376778E-01 1.43881875464062E-01 9.41722194816595E-03 8.28787609779692E-01 3.30433446351784E-01 -3.96100966762177E-03 1.43881875464062E-01 6.85659440376778E-01 9.41722194816594E-03 3.30433446351784E-01 8.28787609779692E-01 -3.96100966762179E-03 6.62546557383013E-01 6.62546557383013E-01 -8.94489373689787E-03 8.27507145475243E-01 8.27507145475243E-01 -2.47393414406318E-02 5.40763048448965E-01 1.79053798503097E-01 1.12131798648911E-01 3.10274455660784E-01 3.10274455660784E-01 8.62047854291658E-02 1.79053798503099E-01 5.40763048448966E-01 1.12131798648911E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.60597E-03 6.29504E-04 (free atoms) -2.33296886472518E-04 -0.00000000000000E+00 -2.62350958293832E-04 2.49108997582706E-04 -5.79915282438232E-04 -7.92622621339811E-05 1.96052983921088E-04 -1.13044029234340E-04 2.72545948720260E-04 2.49108997582706E-04 5.79915282438232E-04 -7.92622621339811E-05 1.96052983921088E-04 1.13044029234340E-04 2.72545948720260E-04 1.65133692228262E-04 -0.00000000000000E+00 -1.11573195056968E-04 -4.46407382373338E-04 -0.00000000000000E+00 -3.61660766987868E-04 -9.90864136180734E-04 1.55966174656171E-03 5.00710943025816E-04 1.60597488597147E-03 -0.00000000000000E+00 -6.52404338885522E-04 -9.90864136180734E-04 -1.55966174656171E-03 5.00710943025816E-04 Reduced forces (fred) 2.38935057033987E-03 2.38935057033987E-03 7.86149689769321E-03 -5.98045186021008E-03 8.77865756720458E-04 2.37513913394037E-03 -2.67636336235100E-03 -1.33945798898853E-03 -8.16699563164336E-03 8.77865756720458E-04 -5.98045186021008E-03 2.37513913394037E-03 -1.33945798898853E-03 -2.67636336235100E-03 -8.16699563164336E-03 -1.69124538125546E-03 -1.69124538125546E-03 3.34335476611330E-03 4.57195871666000E-03 4.57195871666000E-03 1.08373722595978E-02 1.93707090483572E-02 9.25505142153660E-04 -1.50040905161467E-02 -1.64478706414261E-02 -1.64478706414261E-02 1.95496701042951E-02 9.25505142153660E-04 1.93707090483572E-02 -1.50040905161467E-02 Scale of Primitive Cell (acell) [bohr] 1.18264129686236E+01 1.18264129686236E+01 2.99655734014448E+01 Real space primitive translations (rprimd) [bohr] 1.02416736308281E+01 -5.91320648431181E+00 0.00000000000000E+00 1.02416736308281E+01 5.91320648431181E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99655734014448E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62949802795632E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18261527846763E+01 1.18261527846763E+01 2.99655734014448E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.54493500966640E-06 0.00000000000000E+00 4.73193394037936E-07 0.00000000000000E+00 -2.01963030126258E-05 0.00000000000000E+00 4.73193394037936E-07 0.00000000000000E+00 8.71738728989163E-06 Total energy (etotal) [Ha]= -7.66759475629470E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.89084E-05 Relative =-7.68278E-07 --- Iteration: (104/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679091173314 -7.668E+01 5.697E-05 1.415E+00 6.476E-02 6.377E-02 ETOT 2 -76.675898826018 3.192E-03 9.196E-06 1.283E-01 5.861E-02 8.960E-03 ETOT 3 -76.675695255838 2.036E-04 1.643E-05 3.334E-02 1.437E-02 6.559E-03 ETOT 4 -76.675634190275 6.107E-05 2.995E-06 2.856E-03 4.220E-03 5.992E-03 ETOT 5 -76.675635570805 -1.381E-06 7.251E-07 1.004E-03 1.056E-03 6.419E-03 ETOT 6 -76.675635856169 -2.854E-07 1.216E-06 3.546E-04 5.935E-04 6.517E-03 ETOT 7 -76.675638990190 -3.134E-06 2.858E-07 1.228E-04 2.736E-04 6.493E-03 ETOT 8 -76.675642965337 -3.975E-06 3.106E-07 7.272E-05 1.860E-04 6.462E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.860E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.88559964E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.17858107E-05 sigma(3 1)= 2.37054857E-06 sigma(3 3)= -2.92736000E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87338849 2 1.90363 0.88889221 3 1.20000 2.58507866 4 1.90363 0.88889221 5 1.20000 2.58507866 6 1.90363 0.90019728 7 1.20000 2.58193029 8 1.41465 4.66570556 9 1.50737 2.62266246 10 1.41465 4.66570556 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.631348396774793 Compensation charge over fine fft grid = 1.631378189399836 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04102 0.00000 -0.00002 0.00014 0.00000 -0.00080 0.00220 0.04102 38.79280 0.00000 -0.00014 0.00002 0.00000 0.01727 -0.04097 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01316 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07301 -0.00003 0.00000 -0.01341 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01327 0.00000 0.00000 -0.01316 0.00000 0.00000 19.64493 0.00000 0.00000 -0.00080 0.01727 0.00000 -0.01341 0.00018 0.00000 19.55794 0.03846 0.00220 -0.04097 0.00000 0.00018 -0.01327 0.00000 0.03846 19.59825 Atom # 10 0.64679 -1.86330 0.00202 0.00185 0.00087 -0.01434 -0.01317 -0.00620 -1.86330 5.43757 -0.00548 -0.00502 -0.00238 0.03916 0.03586 0.01701 0.00202 -0.00548 -0.36393 -0.00070 -0.00158 1.26361 0.00379 0.00850 0.00185 -0.00502 -0.00070 -0.36276 0.00034 0.00379 1.25744 -0.00191 0.00087 -0.00238 -0.00158 0.00034 -0.36207 0.00850 -0.00191 1.25370 -0.01434 0.03916 1.26361 0.00379 0.00850 -1.84525 -0.01961 -0.04382 -0.01317 0.03586 0.00379 1.25744 -0.00191 -0.01961 -1.81391 0.01032 -0.00620 0.01701 0.00850 -0.00191 1.25370 -0.04382 0.01032 -1.79470 Augmentation waves occupancies Rhoij: Atom # 1 1.17980 -0.00146 0.00000 0.02805 -0.04521 0.00000 -0.00005 0.00022 -0.00146 0.00000 0.00000 -0.00000 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16863 0.00000 0.00000 -0.00166 0.00000 0.00000 0.02805 -0.00000 0.00000 0.63914 0.23433 0.00000 -0.00060 -0.00037 -0.04521 0.00024 0.00000 0.23433 0.88062 0.00000 -0.00037 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00369 0.03296 0.00490 -0.00345 0.01204 -0.00957 -0.00891 -0.00345 0.03296 0.00232 -0.02860 -0.02470 -0.01191 -0.00148 -0.00103 -0.00069 0.00490 -0.02860 1.87215 -0.02421 -0.01770 0.05148 0.00501 0.01374 -0.00345 -0.02470 -0.02421 1.80026 0.06732 0.00493 0.03510 0.00027 0.01204 -0.01191 -0.01770 0.06732 1.82479 0.01383 0.00027 0.03182 -0.00957 -0.00148 0.05148 0.00493 0.01383 0.00189 0.00036 0.00071 -0.00891 -0.00103 0.00501 0.03510 0.00027 0.00036 0.00102 0.00009 -0.00345 -0.00069 0.01374 0.00027 0.03182 0.00071 0.00009 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22629801713055E+00 -1.22124532708767E-15 3.86400557607298E-01 8.49316250499438E+00 -3.19681464570085E+00 2.70826256263514E-01 1.18699990780633E+01 -2.94825059808655E+00 -1.32306360754461E-01 8.49316250499438E+00 3.19681464570084E+00 2.70826256263514E-01 1.18699990780633E+01 2.94825059808654E+00 -1.32306360754460E-01 1.35690453890966E+01 1.33226762955019E-15 -2.65726596749228E-01 1.69517808583043E+01 8.88178419700125E-15 -7.33883941484236E-01 7.39744975582323E+00 -2.14650168632029E+00 3.35239258709569E+00 6.34448525319267E+00 -6.66133814775094E-16 2.62343113096841E+00 7.39744975582324E+00 2.14650168632028E+00 3.35239258709569E+00 Reduced coordinates (xred) 1.57466754006611E-01 1.57466754006611E-01 1.28914115643568E-02 6.84768024282912E-01 1.44287892939261E-01 9.03552715748200E-03 8.28569997253138E-01 3.30114175727560E-01 -4.41411306347402E-03 1.44287892939261E-01 6.84768024282911E-01 9.03552715748199E-03 3.30114175727560E-01 8.28569997253137E-01 -4.41411306347402E-03 6.62267875144951E-01 6.62267875144951E-01 -8.86538814411244E-03 8.27369911959550E-01 8.27369911959552E-01 -2.44844365358311E-02 5.42501959429776E-01 1.79596491978935E-01 1.11845264492272E-01 3.09656917420049E-01 3.09656917420049E-01 8.75250559406055E-02 1.79596491978937E-01 5.42501959429775E-01 1.11845264492272E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.46216E-03 2.38121E-03 (free atoms) -8.76438755448375E-04 -0.00000000000000E+00 -1.06475574397283E-04 5.78786670331499E-04 -1.97397712271303E-03 -3.83735818903533E-04 7.97038767703355E-04 -5.14306694461702E-04 -2.33059559220368E-04 5.78786670331499E-04 1.97397712271303E-03 -3.83735818903533E-04 7.97038767703355E-04 5.14306694461702E-04 -2.33059559220368E-04 9.47263586182819E-04 -0.00000000000000E+00 3.83228823305076E-04 -1.30321922506339E-03 -0.00000000000000E+00 -1.66828707896114E-03 -3.51577794227613E-03 6.46216264028664E-03 2.30163966808912E-03 5.51229940281151E-03 -0.00000000000000E+00 -1.97815474987708E-03 -3.51577794227613E-03 -6.46216264028664E-03 2.30163966808912E-03 Reduced forces (fred) 8.97857022797568E-03 8.97857022797568E-03 3.19144425055987E-03 -1.76049265837464E-02 5.74630729225004E-03 1.15019005993248E-02 -1.12071715468967E-02 -5.12316187516363E-03 6.98560768065541E-03 5.74630729225004E-03 -1.76049265837464E-02 1.15019005993248E-02 -5.12316187516363E-03 -1.12071715468967E-02 6.98560768065541E-03 -9.70412659193220E-03 -9.70412659193220E-03 -1.14867041733190E-02 1.33506708391662E-02 1.33506708391662E-02 5.00043811603961E-02 7.42391530169464E-02 -2.20523401357005E-03 -6.89881667900254E-02 -5.64700807650294E-02 -5.64700807650294E-02 5.92921957824534E-02 -2.20523401357005E-03 7.42391530169464E-02 -6.89881667900254E-02 Scale of Primitive Cell (acell) [bohr] 1.18295362227413E+01 1.18295362227413E+01 2.99734870520811E+01 Real space primitive translations (rprimd) [bohr] 1.02443783688940E+01 -5.91476811137065E+00 0.00000000000000E+00 1.02443783688940E+01 5.91476811137065E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99734870520811E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63237434522694E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18292759700816E+01 1.18292759700816E+01 2.99734870520811E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.88559964208535E-05 0.00000000000000E+00 2.37054857380199E-06 0.00000000000000E+00 -5.17858107354765E-05 0.00000000000000E+00 2.37054857380199E-06 0.00000000000000E+00 -2.92736000128988E-05 Total energy (etotal) [Ha]= -7.66756429653373E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.04598E-04 Relative = 3.97254E-06 --- Iteration: (105/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.686088908607 -7.669E+01 7.318E-03 4.307E+00 1.082E-01 1.117E-01 ETOT 2 -76.676703285067 9.386E-03 1.461E-04 4.711E-01 9.666E-02 1.502E-02 ETOT 3 -76.675972120458 7.312E-04 3.848E-05 6.827E-02 1.678E-02 7.706E-03 ETOT 4 -76.675837349257 1.348E-04 1.175E-05 1.242E-02 7.151E-03 3.298E-03 ETOT 5 -76.675831689810 5.659E-06 1.342E-05 2.391E-03 2.315E-03 2.021E-03 ETOT 6 -76.675831237175 4.526E-07 3.645E-06 1.168E-03 8.187E-04 1.381E-03 ETOT 7 -76.675840613900 -9.377E-06 1.697E-06 3.832E-04 6.097E-04 1.220E-03 ETOT 8 -76.675852216233 -1.160E-05 3.205E-07 2.305E-04 2.830E-04 1.242E-03 ETOT 9 -76.675876455828 -2.424E-05 3.393E-07 1.218E-04 4.621E-04 1.259E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.621E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.09987138E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.79054861E-07 sigma(3 1)= -6.53492976E-07 sigma(3 3)= 3.35124892E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88137684 2 1.90363 0.88731027 3 1.20000 2.59195190 4 1.90363 0.88731027 5 1.20000 2.59195190 6 1.90363 0.90433967 7 1.20000 2.58764634 8 1.41465 4.66598961 9 1.50737 2.64570249 10 1.41465 4.66598961 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633991759880410 Compensation charge over fine fft grid = 1.633941308605775 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04227 0.00000 -0.00003 0.00014 0.00000 -0.00106 0.00223 0.04227 38.77588 0.00000 -0.00015 0.00003 0.00000 0.02240 -0.04182 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01138 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01167 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01149 0.00000 0.00000 -0.01138 0.00000 0.00000 19.58135 0.00000 0.00000 -0.00106 0.02240 0.00000 -0.01167 0.00018 0.00000 19.49220 0.03827 0.00223 -0.04182 0.00000 0.00018 -0.01149 0.00000 0.03827 19.53407 Atom # 10 0.64712 -1.86438 0.00203 0.00195 0.00082 -0.01439 -0.01386 -0.00582 -1.86438 5.44114 -0.00549 -0.00528 -0.00223 0.03925 0.03775 0.01594 0.00203 -0.00549 -0.36454 -0.00082 -0.00152 1.26692 0.00441 0.00817 0.00195 -0.00528 -0.00082 -0.36337 0.00031 0.00441 1.26067 -0.00179 0.00082 -0.00223 -0.00152 0.00031 -0.36267 0.00817 -0.00179 1.25697 -0.01439 0.03925 1.26692 0.00441 0.00817 -1.86262 -0.02277 -0.04205 -0.01386 0.03775 0.00441 1.26067 -0.00179 -0.02277 -1.83091 0.00970 -0.00582 0.01594 0.00817 -0.00179 1.25697 -0.04205 0.00970 -1.81194 Augmentation waves occupancies Rhoij: Atom # 1 1.18437 -0.00148 0.00000 0.03511 -0.04731 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18385 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03511 -0.00001 0.00000 0.63750 0.23582 0.00000 -0.00060 -0.00036 -0.04731 0.00025 0.00000 0.23582 0.88907 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00479 0.03301 0.00120 -0.00106 0.01033 -0.00978 -0.00923 -0.00326 0.03301 0.00234 -0.02858 -0.02606 -0.01108 -0.00150 -0.00110 -0.00066 0.00120 -0.02858 1.87766 -0.02279 -0.01415 0.05176 0.00604 0.01332 -0.00106 -0.02606 -0.02279 1.80596 0.06878 0.00600 0.03551 0.00053 0.01033 -0.01108 -0.01415 0.06878 1.81715 0.01341 0.00052 0.03149 -0.00978 -0.00150 0.05176 0.00600 0.01341 0.00191 0.00042 0.00068 -0.00923 -0.00110 0.00604 0.03551 0.00052 0.00042 0.00105 0.00010 -0.00326 -0.00066 0.01332 0.00053 0.03149 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23244478869586E+00 0.00000000000000E+00 3.57993138157652E-01 8.49751546980045E+00 -3.20803838735371E+00 2.89496741717193E-01 1.18737820143093E+01 -2.94609584176991E+00 -1.10077686724593E-01 8.49751546980045E+00 3.20803838735371E+00 2.89496741717193E-01 1.18737820143093E+01 2.94609584176991E+00 -1.10077686724593E-01 1.35722131661504E+01 0.00000000000000E+00 -2.70067028716764E-01 1.69487947482438E+01 0.00000000000000E+00 -7.46310625169443E-01 7.35671170599148E+00 -2.13421877688854E+00 3.36497011716253E+00 6.36244070840258E+00 0.00000000000000E+00 2.55780386882898E+00 7.35671170599148E+00 2.13421877688854E+00 3.36497011716253E+00 Reduced coordinates (xred) 1.57834311029238E-01 1.57834311029238E-01 1.19487738323077E-02 6.86222960085504E-01 1.43613023085212E-01 9.66256255572531E-03 8.28927245949414E-01 3.30622460881599E-01 -3.67407428372706E-03 1.43613023085212E-01 6.86222960085504E-01 9.66256255572531E-03 3.30622460881599E-01 8.28927245949414E-01 -3.67407428372706E-03 6.62706110778018E-01 6.62706110778018E-01 -9.01405502436998E-03 8.27578355311769E-01 8.27578355311769E-01 -2.49096865786035E-02 5.39706305105451E-01 1.78722994981286E-01 1.12312954067691E-01 3.10666232935180E-01 3.10666232935180E-01 8.53720830888662E-02 1.78722994981286E-01 5.39706305105451E-01 1.12312954067691E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25861E-03 4.41656E-04 (free atoms) 1.21419741802186E-04 -0.00000000000000E+00 -5.94286095920813E-05 -6.78187508038959E-05 3.37437968088293E-04 3.19711078642138E-04 -1.83365859793026E-04 6.14075872666020E-05 1.14403466225593E-04 -6.78187508038959E-05 -3.37437968088293E-04 3.19711078642138E-04 -1.83365859793026E-04 -6.14075872666020E-05 1.14403466225593E-04 -3.07826527741332E-04 -0.00000000000000E+00 6.40667417973859E-05 1.55601542027346E-04 -0.00000000000000E+00 1.60465305213125E-04 4.78558825470277E-04 -1.25860714399125E-03 -7.48691430683022E-04 -4.23943185834910E-04 -0.00000000000000E+00 4.64050334212154E-04 4.78558825470277E-04 1.25860714399125E-03 -7.48691430683022E-04 Reduced forces (fred) -1.24333742477758E-03 -1.24333742477758E-03 1.78052030633392E-03 2.68947674119359E-03 -1.30054954163616E-03 -9.57875460303713E-03 2.24072149147262E-03 1.51460910836701E-03 -3.42760323904324E-03 -1.30054954163616E-03 2.68947674119359E-03 -9.57875460303713E-03 1.51460910836701E-03 2.24072149147262E-03 -3.42760323904324E-03 3.15214179011903E-03 3.15214179011903E-03 -1.91948180369505E-03 -1.59335885321589E-03 -1.59335885321589E-03 -4.80764628947516E-03 -1.23416228475397E-02 2.54074386635765E-03 2.24312886446352E-02 4.34117566965943E-03 4.34117566965943E-03 -1.39032538182733E-02 2.54074386635765E-03 -1.23416228475397E-02 2.24312886446352E-02 Scale of Primitive Cell (acell) [bohr] 1.18244734148759E+01 1.18244734148759E+01 2.99606589916107E+01 Real space primitive translations (rprimd) [bohr] 1.02399939772825E+01 -5.91223670743794E+00 0.00000000000000E+00 1.02399939772825E+01 5.91223670743794E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99606589916107E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62771258749966E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18242132735992E+01 1.18242132735992E+01 2.99606589916107E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.09987137658659E-05 0.00000000000000E+00 -6.53492976236490E-07 0.00000000000000E+00 5.79054860878904E-07 0.00000000000000E+00 -6.53492976236490E-07 0.00000000000000E+00 3.35124892057688E-05 Total energy (etotal) [Ha]= -7.66758764558277E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.33490E-04 Relative =-3.04517E-06 --- Iteration: (106/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675966982268 -7.668E+01 4.161E-07 4.217E-03 4.024E-03 4.139E-03 ETOT 2 -76.675953748329 1.323E-05 5.699E-08 4.222E-04 3.345E-03 1.807E-03 ETOT 3 -76.675952253236 1.495E-06 3.857E-08 7.127E-05 5.569E-04 1.282E-03 ETOT 4 -76.675951794561 4.587E-07 2.861E-08 1.286E-05 2.317E-04 1.113E-03 ETOT 5 -76.675951649711 1.448E-07 4.879E-09 6.964E-06 1.021E-04 1.011E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.021E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02890486E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.04758088E-05 sigma(3 1)= -5.48499217E-07 sigma(3 3)= -5.45565161E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88073162 2 1.90363 0.88694422 3 1.20000 2.59306916 4 1.90363 0.88694422 5 1.20000 2.59306916 6 1.90363 0.90277528 7 1.20000 2.58740803 8 1.41465 4.66573684 9 1.50737 2.64524212 10 1.41465 4.66573684 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633723060159397 Compensation charge over fine fft grid = 1.633712027040578 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04136 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00223 0.04136 38.78446 0.00000 -0.00015 0.00003 0.00000 0.02205 -0.04183 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01271 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01299 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01282 0.00000 0.00000 -0.01271 0.00000 0.00000 19.62620 0.00000 0.00000 -0.00104 0.02205 0.00000 -0.01299 0.00018 0.00000 19.53714 0.03827 0.00223 -0.04183 0.00000 0.00018 -0.01282 0.00000 0.03827 19.57894 Atom # 10 0.64685 -1.86348 0.00203 0.00195 0.00082 -0.01439 -0.01383 -0.00583 -1.86348 5.43817 -0.00549 -0.00527 -0.00223 0.03925 0.03766 0.01597 0.00203 -0.00549 -0.36404 -0.00081 -0.00152 1.26419 0.00439 0.00817 0.00195 -0.00527 -0.00081 -0.36286 0.00031 0.00439 1.25796 -0.00180 0.00082 -0.00223 -0.00152 0.00031 -0.36217 0.00817 -0.00180 1.25424 -0.01439 0.03925 1.26419 0.00439 0.00817 -1.84822 -0.02268 -0.04210 -0.01383 0.03766 0.00439 1.25796 -0.00180 -0.02268 -1.81656 0.00973 -0.00583 0.01597 0.00817 -0.00180 1.25424 -0.04210 0.00973 -1.79755 Augmentation waves occupancies Rhoij: Atom # 1 1.18384 -0.00148 0.00000 0.03469 -0.04738 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18298 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03469 -0.00001 0.00000 0.63736 0.23571 0.00000 -0.00060 -0.00036 -0.04738 0.00025 0.00000 0.23571 0.88839 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00467 0.03300 0.00130 -0.00122 0.01038 -0.00977 -0.00922 -0.00327 0.03300 0.00234 -0.02859 -0.02600 -0.01110 -0.00150 -0.00109 -0.00066 0.00130 -0.02859 1.87742 -0.02287 -0.01420 0.05175 0.00601 0.01333 -0.00122 -0.02600 -0.02287 1.80565 0.06877 0.00597 0.03550 0.00052 0.01038 -0.01110 -0.01420 0.06877 1.81725 0.01342 0.00051 0.03149 -0.00977 -0.00150 0.05175 0.00597 0.01342 0.00190 0.00042 0.00068 -0.00922 -0.00109 0.00601 0.03550 0.00051 0.00042 0.00105 0.00010 -0.00327 -0.00066 0.01333 0.00052 0.03149 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23233220972326E+00 2.22044604925031E-16 3.58938363291330E-01 8.49722758622427E+00 -3.20766981722906E+00 2.88847642778898E-01 1.18736433128445E+01 -2.94621726978267E+00 -1.10761927451648E-01 8.49722758622427E+00 3.20766981722906E+00 2.88847642778898E-01 1.18736433128445E+01 2.94621726978267E+00 -1.10761927451648E-01 1.35719699921379E+01 -4.44089209850063E-16 -2.69835799799337E-01 1.69487876911217E+01 8.88178419700125E-16 -7.46040091529287E-01 7.35810333170888E+00 -2.13469861566075E+00 3.36463599634235E+00 6.36211536842515E+00 0.00000000000000E+00 2.55980860131844E+00 7.35810333170888E+00 2.13469861566075E+00 3.36463599634235E+00 Reduced coordinates (xred) 1.57826763089555E-01 1.57826763089555E-01 1.19801670298718E-02 6.86168816573969E-01 1.43628269959948E-01 9.64077223438861E-03 8.28919971032097E-01 3.30601123061525E-01 -3.69686421717000E-03 1.43628269959948E-01 6.86168816573969E-01 9.64077223438861E-03 3.30601123061525E-01 8.28919971032097E-01 -3.69686421717000E-03 6.62685625618626E-01 6.62685625618626E-01 -9.00622023957724E-03 8.27567256711786E-01 8.27567256711786E-01 -2.49003333763115E-02 5.39807821101350E-01 1.78748042574253E-01 1.12300342769948E-01 3.10646310419566E-01 3.10646310419566E-01 8.54378850092621E-02 1.78748042574253E-01 5.39807821101350E-01 1.12300342769948E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01078E-03 4.79150E-04 (free atoms) 1.72850913639843E-04 -0.00000000000000E+00 4.04200235419890E-04 -9.16495924338890E-05 3.03913857293423E-04 6.31417167439431E-04 -1.74556065483072E-04 2.67064124502838E-05 -6.95865553654307E-04 -9.16495924338890E-05 -3.03913857293423E-04 6.31417167439431E-04 -1.74556065483072E-04 -2.67064124502838E-05 -6.95865553654307E-04 -2.07923124008634E-04 -0.00000000000000E+00 1.01077588790973E-03 1.05757331377548E-04 -0.00000000000000E+00 -9.15391288842517E-04 3.76654001218677E-04 -1.00506185697282E-03 -3.52937493158644E-04 -2.91581807612188E-04 -0.00000000000000E+00 3.35186924259943E-04 3.76654001218677E-04 1.00506185697282E-03 -3.52937493158644E-04 Reduced forces (fred) -1.77001531521346E-03 -1.77001531521346E-03 -1.21102627853043E-02 2.73533748204505E-03 -8.58330542075224E-04 -1.89179202651887E-02 1.94537297052695E-03 1.62957960290537E-03 2.08488614788674E-02 -8.58330542075224E-04 2.73533748204505E-03 -1.89179202651887E-02 1.62957960290537E-03 1.94537297052695E-03 2.08488614788674E-02 2.12915920507739E-03 2.12915920507739E-03 -3.02839052206887E-02 -1.08296850906095E-03 -1.08296850906095E-03 2.74260826388320E-02 -9.79922564468389E-03 2.08525599703010E-03 1.05743772872810E-02 2.98583475344867E-03 2.98583475344867E-03 -1.00425516347585E-02 2.08525599703010E-03 -9.79922564468389E-03 1.05743772872810E-02 Scale of Primitive Cell (acell) [bohr] 1.18246270707250E+01 1.18246270707250E+01 2.99610483223096E+01 Real space primitive translations (rprimd) [bohr] 1.02401270432479E+01 -5.91231353536252E+00 0.00000000000000E+00 1.02401270432479E+01 5.91231353536252E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99610483223096E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62785401278318E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18243669260679E+01 1.18243669260679E+01 2.99610483223096E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.02890485732500E-05 0.00000000000000E+00 -5.48499217155951E-07 0.00000000000000E+00 -4.04758088165356E-05 0.00000000000000E+00 -5.48499217155951E-07 0.00000000000000E+00 -5.45565161027326E-06 Total energy (etotal) [Ha]= -7.66759516497115E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.51939E-05 Relative =-9.80672E-07 --- Iteration: (107/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675960697765 -7.668E+01 2.151E-07 6.200E-03 3.789E-03 3.413E-03 ETOT 2 -76.675946803031 1.389E-05 6.213E-08 8.993E-04 3.416E-03 1.075E-03 ETOT 3 -76.675945442928 1.360E-06 7.456E-08 9.805E-05 7.144E-04 1.291E-03 ETOT 4 -76.675945187864 2.551E-07 1.379E-08 2.541E-05 2.796E-04 1.197E-03 ETOT 5 -76.675945163311 2.455E-08 3.344E-09 3.606E-06 9.953E-05 1.241E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.953E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.74109268E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.32074742E-05 sigma(3 1)= -6.41123849E-07 sigma(3 3)= 1.69881780E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88119161 2 1.90363 0.88669580 3 1.20000 2.59185425 4 1.90363 0.88669580 5 1.20000 2.59185425 6 1.90363 0.90407332 7 1.20000 2.58734797 8 1.41465 4.66586384 9 1.50737 2.64509459 10 1.41465 4.66586384 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633852657112343 Compensation charge over fine fft grid = 1.633827315725057 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04152 0.00000 -0.00003 0.00014 0.00000 -0.00106 0.00224 0.04152 38.78274 0.00000 -0.00015 0.00003 0.00000 0.02232 -0.04193 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01247 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01276 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01258 0.00000 0.00000 -0.01247 0.00000 0.00000 19.61818 0.00000 0.00000 -0.00106 0.02232 0.00000 -0.01276 0.00018 0.00000 19.52901 0.03826 0.00224 -0.04193 0.00000 0.00018 -0.01258 0.00000 0.03826 19.57086 Atom # 10 0.64689 -1.86363 0.00203 0.00195 0.00082 -0.01439 -0.01385 -0.00581 -1.86363 5.43866 -0.00549 -0.00528 -0.00223 0.03925 0.03773 0.01592 0.00203 -0.00549 -0.36412 -0.00082 -0.00152 1.26464 0.00442 0.00816 0.00195 -0.00528 -0.00082 -0.36295 0.00031 0.00442 1.25840 -0.00179 0.00082 -0.00223 -0.00152 0.00031 -0.36225 0.00816 -0.00179 1.25469 -0.01439 0.03925 1.26464 0.00442 0.00816 -1.85060 -0.02279 -0.04203 -0.01385 0.03773 0.00442 1.25840 -0.00179 -0.02279 -1.81892 0.00970 -0.00581 0.01592 0.00816 -0.00179 1.25469 -0.04203 0.00970 -1.79992 Augmentation waves occupancies Rhoij: Atom # 1 1.18407 -0.00148 0.00000 0.03505 -0.04747 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18365 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03505 -0.00001 0.00000 0.63728 0.23576 0.00000 -0.00060 -0.00036 -0.04747 0.00025 0.00000 0.23576 0.88873 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00473 0.03300 0.00119 -0.00112 0.01032 -0.00978 -0.00923 -0.00326 0.03300 0.00234 -0.02858 -0.02606 -0.01107 -0.00150 -0.00110 -0.00066 0.00119 -0.02858 1.87757 -0.02283 -0.01412 0.05175 0.00605 0.01331 -0.00112 -0.02606 -0.02283 1.80590 0.06877 0.00601 0.03551 0.00053 0.01032 -0.01107 -0.01412 0.06877 1.81698 0.01340 0.00052 0.03148 -0.00978 -0.00150 0.05175 0.00601 0.01340 0.00190 0.00042 0.00068 -0.00923 -0.00110 0.00605 0.03551 0.00052 0.00042 0.00105 0.00010 -0.00326 -0.00066 0.01331 0.00053 0.03148 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23258068373798E+00 -3.33066907387547E-16 3.57967172724124E-01 8.49730609855149E+00 -3.20809797772861E+00 2.89531901427876E-01 1.18737706449218E+01 -2.94617062571931E+00 -1.09921698184753E-01 8.49730609855149E+00 3.20809797772861E+00 2.89531901427876E-01 1.18737706449218E+01 2.94617062571931E+00 -1.09921698184754E-01 1.35719868213864E+01 -8.88178419700125E-16 -2.70033969500567E-01 1.69486053099977E+01 8.88178419700125E-16 -7.46576261469814E-01 7.35670839122491E+00 -2.13429181232724E+00 3.36511523708876E+00 6.36291031846431E+00 4.44089209850063E-16 2.55736557445564E+00 7.35670839122491E+00 2.13429181232724E+00 3.36511523708876E+00 Reduced coordinates (xred) 1.57841373273992E-01 1.57841373273992E-01 1.19479394838700E-02 6.86219631720493E-01 1.43598148526786E-01 9.66376221200617E-03 8.28935256422528E-01 3.30616475086112E-01 -3.66887775736858E-03 1.43598148526786E-01 6.86219631720493E-01 9.66376221200617E-03 3.30616475086112E-01 8.28935256422528E-01 -3.66887775736858E-03 6.62696850451700E-01 6.62696850451699E-01 -9.01297597103529E-03 8.27571342818108E-01 8.27571342818108E-01 -2.49186201188612E-02 5.39713779057976E-01 1.78717139674425E-01 1.12318101414208E-01 3.10690003110552E-01 3.10690003110552E-01 8.53576848659151E-02 1.78717139674425E-01 5.39713779057976E-01 1.12318101414208E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24124E-03 4.50949E-04 (free atoms) 1.52665009539161E-04 -0.00000000000000E+00 1.78700621399085E-04 -5.75391890697437E-05 3.04196271874208E-04 4.45485246942792E-04 -2.14737417613206E-04 6.70302336118788E-05 -3.41883850543809E-04 -5.75391890697437E-05 -3.04196271874208E-04 4.45485246942792E-04 -2.14737417613206E-04 -6.70302336118788E-05 -3.41883850543809E-04 -2.41071529176620E-04 -0.00000000000000E+00 6.21741473637565E-04 1.41627687120883E-04 -0.00000000000000E+00 -5.06419123404679E-04 4.84744200750321E-04 -1.24124229798411E-03 -4.66224652588716E-04 -4.78156355618168E-04 -0.00000000000000E+00 4.31223540747495E-04 4.84744200750321E-04 1.24124229798411E-03 -4.66224652588716E-04 Reduced forces (fred) -1.56328455170720E-03 -1.56328455170720E-03 -5.35397390425639E-03 2.38767485902488E-03 -1.20927614589452E-03 -1.33469954843433E-02 2.59520145430575E-03 1.80260638183907E-03 1.02430377676774E-02 -1.20927614589452E-03 2.38767485902488E-03 -1.33469954843433E-02 1.80260638183907E-03 2.59520145430575E-03 1.02430377676774E-02 2.46856433282160E-03 2.46856433282160E-03 -1.86277339104232E-02 -1.45026274218589E-03 -1.45026274218589E-03 1.51726096423016E-02 -1.23022627126215E-02 2.37473416039951E-03 1.39683600646605E-02 4.89630496401832E-03 4.89630496401832E-03 -1.29197065236112E-02 2.37473416039951E-03 -1.23022627126215E-02 1.39683600646605E-02 Scale of Primitive Cell (acell) [bohr] 1.18244414461687E+01 1.18244414461687E+01 2.99605779898190E+01 Real space primitive translations (rprimd) [bohr] 1.02399662923821E+01 -5.91222072308437E+00 0.00000000000000E+00 1.02399662923821E+01 5.91222072308437E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99605779898190E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62768316387198E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18241813055953E+01 1.18241813055953E+01 2.99605779898190E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.74109267717541E-06 0.00000000000000E+00 -6.41123849172707E-07 0.00000000000000E+00 -3.32074741854418E-05 0.00000000000000E+00 -6.41123849172707E-07 0.00000000000000E+00 1.69881779707089E-06 Total energy (etotal) [Ha]= -7.66759451633114E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.48640E-06 Relative = 8.45950E-08 --- Iteration: (108/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676815350556 -7.668E+01 9.038E+01 4.081E-01 3.082E-02 3.034E-02 ETOT 2 -76.675903392278 9.120E-04 6.485E+00 4.281E-02 2.773E-02 3.587E-03 ETOT 3 -76.675835644725 6.775E-05 2.417E+00 6.513E-03 5.120E-03 3.391E-03 ETOT 4 -76.675823242180 1.240E-05 7.529E-01 1.138E-03 2.139E-03 2.970E-03 ETOT 5 -76.675823289251 -4.707E-08 1.426E+00 2.299E-04 7.458E-04 3.329E-03 ETOT 6 -76.675823838496 -5.492E-07 1.387E-01 1.142E-04 2.551E-04 3.585E-03 ETOT 7 -76.675825325764 -1.487E-06 1.646E-01 3.759E-05 1.874E-04 3.575E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.874E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.73123639E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.31419057E-05 sigma(3 1)= -1.39816165E-06 sigma(3 3)= 1.52260878E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88325178 2 1.90363 0.88652723 3 1.20000 2.59471680 4 1.90363 0.88652723 5 1.20000 2.59471680 6 1.90363 0.90486805 7 1.20000 2.58710748 8 1.41465 4.66457439 9 1.50737 2.65119336 10 1.41465 4.66457439 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634615101109183 Compensation charge over fine fft grid = 1.634484718642829 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04179 0.00000 -0.00003 0.00014 0.00000 -0.00113 0.00225 0.04179 38.77863 0.00000 -0.00015 0.00004 0.00000 0.02374 -0.04227 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01210 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01239 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01220 0.00000 0.00000 -0.01210 0.00000 0.00000 19.60441 0.00000 0.00000 -0.00113 0.02374 0.00000 -0.01239 0.00018 0.00000 19.51446 0.03818 0.00225 -0.04227 0.00000 0.00018 -0.01220 0.00000 0.03818 19.55684 Atom # 10 0.64694 -1.86380 0.00202 0.00198 0.00080 -0.01438 -0.01407 -0.00568 -1.86380 5.43920 -0.00549 -0.00536 -0.00218 0.03920 0.03834 0.01557 0.00202 -0.00549 -0.36421 -0.00085 -0.00149 1.26513 0.00460 0.00805 0.00198 -0.00536 -0.00085 -0.36304 0.00031 0.00460 1.25890 -0.00175 0.00080 -0.00218 -0.00149 0.00031 -0.36234 0.00805 -0.00175 1.25516 -0.01438 0.03920 1.26513 0.00460 0.00805 -1.85317 -0.02373 -0.04144 -0.01407 0.03834 0.00460 1.25890 -0.00175 -0.02373 -1.82151 0.00948 -0.00568 0.01557 0.00805 -0.00175 1.25516 -0.04144 0.00948 -1.80241 Augmentation waves occupancies Rhoij: Atom # 1 1.18557 -0.00149 0.00000 0.03694 -0.04826 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18848 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03694 -0.00001 0.00000 0.63620 0.23598 0.00000 -0.00059 -0.00036 -0.04826 0.00025 0.00000 0.23598 0.89107 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00170 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 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00506 0.03302 0.00013 -0.00041 0.00986 -0.00982 -0.00934 -0.00319 0.03302 0.00235 -0.02853 -0.02649 -0.01079 -0.00150 -0.00112 -0.00064 0.00013 -0.02853 1.87893 -0.02242 -0.01319 0.05182 0.00635 0.01315 -0.00041 -0.02649 -0.02242 1.80766 0.06884 0.00632 0.03566 0.00060 0.00986 -0.01079 -0.01319 0.06884 1.81455 0.01325 0.00059 0.03136 -0.00982 -0.00150 0.05182 0.00632 0.01325 0.00191 0.00043 0.00067 -0.00934 -0.00112 0.00635 0.03566 0.00059 0.00043 0.00107 0.00011 -0.00319 -0.00064 0.01315 0.00060 0.03136 0.00067 0.00011 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23403953006308E+00 -4.77395900588817E-15 3.50231768111551E-01 8.49807826647575E+00 -3.21311308526766E+00 2.96002558015955E-01 1.18745067233677E+01 -2.94577713076442E+00 -1.01951485154610E-01 8.49807826647574E+00 3.21311308526765E+00 2.96002558015955E-01 1.18745067233677E+01 2.94577713076443E+00 -1.01951485154611E-01 1.35718524542354E+01 0.00000000000000E+00 -2.73670507029361E-01 1.69464116992706E+01 8.88178419700125E-16 -7.51255556313947E-01 7.34555889777836E+00 -2.13052552644925E+00 3.36851328583038E+00 6.37048279807787E+00 1.99840144432528E-15 2.53655595086210E+00 7.34555889777835E+00 2.13052552644927E+00 3.36851328583039E+00 Reduced coordinates (xred) 1.57933393440817E-01 1.57933393440816E-01 1.16912921981224E-02 6.86771858912973E-01 1.43230573570583E-01 9.88103510945352E-03 8.29047038985616E-01 3.30729225233806E-01 -3.40330236004019E-03 1.43230573570582E-01 6.86771858912972E-01 9.88103510945351E-03 3.30729225233805E-01 8.29047038985616E-01 -3.40330236004020E-03 6.62777524346977E-01 6.62777524346977E-01 -9.13555580905927E-03 8.27573157789682E-01 8.27573157789682E-01 -2.50781026281199E-02 5.38921784297907E-01 1.78514742164644E-01 1.12446318934029E-01 3.11100701399639E-01 3.11100701399640E-01 8.46742628697509E-02 1.78514742164642E-01 5.38921784297908E-01 1.12446318934030E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.57544E-03 1.26715E-03 (free atoms) 6.18479927593248E-04 -0.00000000000000E+00 3.79068838180291E-04 -1.94931317843284E-04 1.21479524182141E-03 7.45702968061946E-04 -5.54116357859279E-04 2.43762629898676E-04 -4.96385658582726E-04 -1.94931317843284E-04 -1.21479524182141E-03 7.45702968061946E-04 -5.54116357859279E-04 -2.43762629898676E-04 -4.96385658582726E-04 -7.09229403413868E-04 -0.00000000000000E+00 8.35644176756835E-04 6.56826634211976E-04 -0.00000000000000E+00 -1.91525152217080E-04 1.59248464794616E-03 -3.57543558334838E-03 -1.33613986855341E-03 -2.25295110287855E-03 -0.00000000000000E+00 1.15045725542834E-03 1.59248464794616E-03 3.57543558334838E-03 -1.33613986855341E-03 Reduced forces (fred) -6.33238003315829E-03 -6.33238003315829E-03 -1.13556266648776E-02 9.17701968822530E-03 -5.18536489111165E-03 -2.23387513171820E-02 7.11437478088644E-03 4.23239721285934E-03 1.48700437834035E-02 -5.18536489111165E-03 9.17701968822530E-03 -2.23387513171820E-02 4.23239721285934E-03 7.11437478088644E-03 1.48700437834035E-02 7.26152929583898E-03 7.26152929583898E-03 -2.50330872394644E-02 -6.72499733324553E-03 -6.72499733324553E-03 5.73744899726263E-03 -3.74408248539723E-02 4.83113927530816E-03 4.00262537859544E-02 2.30671068583695E-02 2.30671068583695E-02 -3.44638275972726E-02 4.83113927530816E-03 -3.74408248539723E-02 4.00262537859544E-02 Scale of Primitive Cell (acell) [bohr] 1.18228851125582E+01 1.18228851125582E+01 2.99566345769544E+01 Real space primitive translations (rprimd) [bohr] 1.02386185074754E+01 -5.91144255627911E+00 0.00000000000000E+00 1.02386185074754E+01 5.91144255627911E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99566345769544E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62625092484840E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18226250062246E+01 1.18226250062246E+01 2.99566345769544E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 9.73123639335558E-06 0.00000000000000E+00 -1.39816165383990E-06 0.00000000000000E+00 -2.31419057311908E-05 0.00000000000000E+00 -1.39816165383990E-06 0.00000000000000E+00 1.52260877708373E-05 Total energy (etotal) [Ha]= -7.66758253257644E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.19838E-04 Relative = 1.56291E-06 --- Iteration: (109/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678840922249 -7.668E+01 4.362E-05 1.182E+00 5.385E-02 5.544E-02 ETOT 2 -76.676166680820 2.674E-03 4.076E-06 1.081E-01 4.872E-02 1.019E-02 ETOT 3 -76.675988223169 1.785E-04 1.351E-05 2.822E-02 1.343E-02 4.271E-03 ETOT 4 -76.675935776184 5.245E-05 2.889E-06 2.464E-03 3.761E-03 2.633E-03 ETOT 5 -76.675936566341 -7.902E-07 4.189E-07 8.523E-04 9.959E-04 2.166E-03 ETOT 6 -76.675936524311 4.203E-08 5.158E-07 3.045E-04 5.851E-04 1.603E-03 ETOT 7 -76.675939246609 -2.722E-06 1.433E-07 1.046E-04 2.945E-04 1.512E-03 ETOT 8 -76.675944818637 -5.572E-06 1.204E-07 4.956E-05 2.961E-04 1.315E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.961E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.74550258E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.60076901E-05 sigma(3 1)= 7.79554270E-10 sigma(3 3)= -2.29205366E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87875348 2 1.90363 0.88548851 3 1.20000 2.59091009 4 1.90363 0.88548851 5 1.20000 2.59091009 6 1.90363 0.90111607 7 1.20000 2.58987646 8 1.41465 4.66487156 9 1.50737 2.63751247 10 1.41465 4.66487156 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633151067802190 Compensation charge over fine fft grid = 1.633130061068983 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04099 0.00000 -0.00003 0.00014 0.00000 -0.00099 0.00222 0.04099 38.78892 0.00000 -0.00015 0.00003 0.00000 0.02102 -0.04164 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01323 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01350 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01334 0.00000 0.00000 -0.01323 0.00000 0.00000 19.64449 0.00000 0.00000 -0.00099 0.02102 0.00000 -0.01350 0.00018 0.00000 19.55594 0.03833 0.00222 -0.04164 0.00000 0.00018 -0.01334 0.00000 0.03833 19.59736 Atom # 10 0.64675 -1.86316 0.00202 0.00192 0.00083 -0.01439 -0.01367 -0.00591 -1.86316 5.43709 -0.00549 -0.00521 -0.00227 0.03925 0.03724 0.01621 0.00202 -0.00549 -0.36385 -0.00079 -0.00153 1.26319 0.00427 0.00825 0.00192 -0.00521 -0.00079 -0.36268 0.00032 0.00427 1.25697 -0.00182 0.00083 -0.00227 -0.00153 0.00032 -0.36199 0.00825 -0.00182 1.25326 -0.01439 0.03925 1.26319 0.00427 0.00825 -1.84297 -0.02203 -0.04250 -0.01367 0.03724 0.00427 1.25697 -0.00182 -0.02203 -1.81137 0.00987 -0.00591 0.01621 0.00825 -0.00182 1.25326 -0.04250 0.00987 -1.79237 Augmentation waves occupancies Rhoij: Atom # 1 1.18281 -0.00148 0.00000 0.03332 -0.04684 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17969 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03332 -0.00001 0.00000 0.63797 0.23555 0.00000 -0.00060 -0.00036 -0.04684 0.00025 0.00000 0.23555 0.88669 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00444 0.03299 0.00205 -0.00170 0.01071 -0.00973 -0.00915 -0.00331 0.03299 0.00234 -0.02860 -0.02571 -0.01130 -0.00150 -0.00108 -0.00067 0.00205 -0.02860 1.87637 -0.02316 -0.01491 0.05169 0.00580 0.01343 -0.00170 -0.02571 -0.02316 1.80429 0.06861 0.00574 0.03540 0.00047 0.01071 -0.01130 -0.01491 0.06861 1.81883 0.01352 0.00046 0.03157 -0.00973 -0.00150 0.05169 0.00574 0.01352 0.00190 0.00040 0.00069 -0.00915 -0.00108 0.00580 0.03540 0.00046 0.00040 0.00104 0.00010 -0.00331 -0.00067 0.01343 0.00047 0.03157 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23109162892121E+00 2.77555756156289E-15 3.64610811219798E-01 8.49657388777716E+00 -3.20460935048515E+00 2.84562051854557E-01 1.18730289250080E+01 -2.94652222575412E+00 -1.16183989262454E-01 8.49657388777717E+00 3.20460935048516E+00 2.84562051854557E-01 1.18730289250080E+01 2.94652222575412E+00 -1.16183989262454E-01 1.35719609800146E+01 -2.22044604925031E-15 -2.67961237223705E-01 1.69500689495310E+01 5.32907051820075E-15 -7.43045068823405E-01 7.36609383166706E+00 -2.13719536491700E+00 3.36233968755049E+00 6.35714868677832E+00 -1.11022302462516E-15 2.57407480857657E+00 7.36609383166706E+00 2.13719536491699E+00 3.36233968755048E+00 Reduced coordinates (xred) 1.57752142392851E-01 1.57752142392852E-01 1.21684109757147E-02 6.85817011696809E-01 1.43842365213848E-01 9.49688788293084E-03 8.28841962006195E-01 3.30515905067145E-01 -3.87748933009915E-03 1.43842365213848E-01 6.85817011696810E-01 9.49688788293084E-03 3.30515905067145E-01 8.28841962006195E-01 -3.87748933009914E-03 6.62626185498900E-01 6.62626185498899E-01 -8.94285731459948E-03 8.27556131977544E-01 8.27556131977545E-01 -2.47981614716049E-02 5.40361012019090E-01 1.78911120415123E-01 1.12213708148676E-01 3.10376163855190E-01 3.10376163855190E-01 8.59063944050517E-02 1.78911120415125E-01 5.40361012019089E-01 1.12213708148676E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31476E-03 4.80363E-04 (free atoms) -9.52624754276045E-05 -0.00000000000000E+00 3.52846265179723E-04 6.87716597211466E-06 -2.28289053330829E-04 5.38701978869318E-04 4.89022713087054E-05 -9.03096120555814E-05 -7.22753615916228E-04 6.87716597211466E-06 2.28289053330829E-04 5.38701978869318E-04 4.89022713087054E-05 9.03096120555814E-05 -7.22753615916228E-04 7.01586151437985E-05 -0.00000000000000E+00 1.01360413337948E-03 -2.17076695824624E-04 -0.00000000000000E+00 -1.31475637547315E-03 -4.51330447177064E-04 5.59028814691704E-04 2.32495320799497E-04 1.03328257590092E-03 -0.00000000000000E+00 -1.48581390591225E-04 -4.51330447177064E-04 -5.59028814691704E-04 2.32495320799497E-04 Reduced forces (fred) 9.75586709110815E-04 9.75586709110815E-04 -1.05725852980979E-02 -1.42026596212400E-03 1.27940731471581E-03 -1.61415131288098E-02 -1.03479634245442E-03 3.31762245652842E-05 2.16563841192732E-02 1.27940731471581E-03 -1.42026596212400E-03 -1.61415131288098E-02 3.31762245652842E-05 -1.03479634245442E-03 2.16563841192732E-02 -7.18497101368382E-04 -7.18497101368382E-04 -3.03713464366719E-02 2.22309086923881E-03 2.22309086923881E-03 3.93949867056911E-02 7.92754054884453E-03 1.31664471311842E-03 -6.96642377469773E-03 -1.05818869736469E-02 -1.05818869736469E-02 4.45205059754735E-03 1.31664471311842E-03 7.92754054884453E-03 -6.96642377469773E-03 Scale of Primitive Cell (acell) [bohr] 1.18256799327453E+01 1.18256799327453E+01 2.99637160470234E+01 Real space primitive translations (rprimd) [bohr] 1.02410388217575E+01 -5.91283996637267E+00 0.00000000000000E+00 1.02410388217575E+01 5.91283996637267E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99637160470234E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62882316888209E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18254197649250E+01 1.18254197649250E+01 2.99637160470234E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.74550258267298E-05 0.00000000000000E+00 7.79554269523562E-10 0.00000000000000E+00 -5.60076900562664E-05 0.00000000000000E+00 7.79554269523562E-10 0.00000000000000E+00 -2.29205366117216E-05 Total energy (etotal) [Ha]= -7.66759448186370E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.19493E-04 Relative =-1.55842E-06 --- Iteration: (110/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676137889429 -7.668E+01 3.078E-06 8.196E-02 1.447E-02 1.402E-02 ETOT 2 -76.675960252960 1.776E-04 4.279E-07 7.728E-03 1.296E-02 2.171E-03 ETOT 3 -76.675949568721 1.068E-05 9.742E-07 2.079E-03 3.782E-03 1.611E-03 ETOT 4 -76.675946382162 3.187E-06 2.129E-07 2.043E-04 9.573E-04 1.718E-03 ETOT 5 -76.675946737145 -3.550E-07 4.258E-08 4.871E-05 2.798E-04 1.941E-03 ETOT 6 -76.675947043918 -3.068E-07 5.285E-08 2.078E-05 1.012E-04 1.953E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.012E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11267180E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.86283117E-05 sigma(3 1)= 3.81062064E-07 sigma(3 3)= -8.53643149E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87720886 2 1.90363 0.88503426 3 1.20000 2.59159954 4 1.90363 0.88503426 5 1.20000 2.59159954 6 1.90363 0.90111315 7 1.20000 2.58650319 8 1.41465 4.66294785 9 1.50737 2.63405078 10 1.41465 4.66294785 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632879649199491 Compensation charge over fine fft grid = 1.632805939310322 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04136 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04136 38.78628 0.00000 -0.00014 0.00002 0.00000 0.02039 -0.04143 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01269 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01296 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01280 0.00000 0.00000 -0.01269 0.00000 0.00000 19.62673 0.00000 0.00000 -0.00096 0.02039 0.00000 -0.01296 0.00018 0.00000 19.53851 0.03838 0.00222 -0.04143 0.00000 0.00018 -0.01280 0.00000 0.03838 19.57971 Atom # 10 0.64687 -1.86355 0.00202 0.00191 0.00084 -0.01438 -0.01358 -0.00597 -1.86355 5.43838 -0.00549 -0.00517 -0.00229 0.03925 0.03699 0.01638 0.00202 -0.00549 -0.36407 -0.00077 -0.00154 1.26437 0.00418 0.00831 0.00191 -0.00517 -0.00077 -0.36290 0.00032 0.00418 1.25816 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36221 0.00831 -0.00184 1.25445 -0.01438 0.03925 1.26437 0.00418 0.00831 -1.84923 -0.02158 -0.04278 -0.01358 0.03699 0.00418 1.25816 -0.00184 -0.02158 -1.81765 0.00995 -0.00597 0.01638 0.00831 -0.00184 1.25445 -0.04278 0.00995 -1.79866 Augmentation waves occupancies Rhoij: Atom # 1 1.18235 -0.00147 0.00000 0.03240 -0.04645 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17769 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03240 -0.00001 0.00000 0.63848 0.23544 0.00000 -0.00060 -0.00036 -0.04645 0.00025 0.00000 0.23544 0.88571 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00432 0.03299 0.00256 -0.00198 0.01096 -0.00971 -0.00910 -0.00334 0.03299 0.00233 -0.02861 -0.02552 -0.01143 -0.00149 -0.00107 -0.00067 0.00256 -0.02861 1.87567 -0.02333 -0.01545 0.05166 0.00565 0.01350 -0.00198 -0.02552 -0.02333 1.80347 0.06845 0.00559 0.03535 0.00043 0.01096 -0.01143 -0.01545 0.06845 1.82003 0.01359 0.00043 0.03163 -0.00971 -0.00149 0.05166 0.00559 0.01359 0.00190 0.00040 0.00069 -0.00910 -0.00107 0.00565 0.03535 0.00043 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01350 0.00043 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23006605201725E+00 0.00000000000000E+00 3.68709495742544E-01 8.49610647771968E+00 -3.20273967274671E+00 2.81763790726555E-01 1.18725475586385E+01 -2.94672518179784E+00 -1.19864991818866E-01 8.49610647771968E+00 3.20273967274671E+00 2.81763790726555E-01 1.18725475586385E+01 2.94672518179784E+00 -1.19864991818866E-01 1.35719627069070E+01 0.00000000000000E+00 -2.67153025195232E-01 1.69508841491703E+01 0.00000000000000E+00 -7.40991634576247E-01 7.37169228573585E+00 -2.13879721033908E+00 3.36071203965158E+00 6.35382865527183E+00 0.00000000000000E+00 2.58387101221255E+00 7.37169228573585E+00 2.13879721033908E+00 3.36071203965158E+00 Reduced coordinates (xred) 1.57692549902269E-01 1.57692549902269E-01 1.23044563611618E-02 6.85594695782701E-01 1.43968955942678E-01 9.40293186691145E-03 8.28785585161304E-01 3.30455289921380E-01 -4.00009649357144E-03 1.43968955942678E-01 6.85594695782701E-01 9.40293186691145E-03 3.30455289921380E-01 8.28785585161304E-01 -4.00009649357144E-03 6.62586266647416E-01 6.62586266647416E-01 -8.91534603318812E-03 8.27545970123816E-01 8.27545970123816E-01 -2.47281378345509E-02 5.40737154519139E-01 1.79038190574247E-01 1.12152616387179E-01 3.10195341567761E-01 3.10195341567761E-01 8.62281239831161E-02 1.79038190574247E-01 5.40737154519139E-01 1.12152616387179E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.95312E-03 6.83975E-04 (free atoms) -3.13115466760170E-04 -0.00000000000000E+00 1.83976860052577E-05 9.66976238207642E-05 -5.77132197459946E-04 2.37561911496949E-04 1.99801166601222E-04 -1.61633009231370E-04 -2.56001819717998E-04 9.66976238207642E-05 5.77132197459946E-04 2.37561911496949E-04 1.99801166601222E-04 1.61633009231370E-04 -2.56001819717998E-04 1.76521117370515E-04 -0.00000000000000E+00 4.37330207219108E-04 -4.37092753689507E-04 -0.00000000000000E+00 -8.53392118035768E-04 -9.86217320105412E-04 1.65473275025260E-03 4.13942184867944E-04 1.95312416244601E-03 -0.00000000000000E+00 -3.93340328482388E-04 -9.86217320105412E-04 -1.65473275025260E-03 4.13942184867944E-04 Reduced forces (fred) 3.20682124859535E-03 3.20682124859535E-03 -5.51296321488822E-04 -4.40304025684595E-03 2.42235244243900E-03 -7.11866741810319E-03 -3.00206285708299E-03 -1.09052722274019E-03 7.67122895045843E-03 2.42235244243900E-03 -4.40304025684595E-03 -7.11866741810319E-03 -1.09052722274019E-03 -3.00206285708299E-03 7.67122895045843E-03 -1.80786875802320E-03 -1.80786875802320E-03 -1.31048292946698E-02 4.47655411162483E-03 4.47655411162483E-03 2.55723429199858E-02 1.98852602868943E-02 3.15738983890429E-04 -1.24039949242273E-02 -2.00032279787516E-02 -2.00032279787516E-02 1.17866494799169E-02 3.15738983890429E-04 1.98852602868943E-02 -1.24039949242273E-02 Scale of Primitive Cell (acell) [bohr] 1.18263938995687E+01 1.18263938995687E+01 2.99655250845825E+01 Real space primitive translations (rprimd) [bohr] 1.02416571170265E+01 -5.91319694978433E+00 0.00000000000000E+00 1.02416571170265E+01 5.91319694978433E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99655250845825E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62948047124170E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18261337160408E+01 1.18261337160408E+01 2.99655250845825E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.11267180171939E-05 0.00000000000000E+00 3.81062063537562E-07 0.00000000000000E+00 -3.86283117364828E-05 0.00000000000000E+00 3.81062063537562E-07 0.00000000000000E+00 -8.53643149065135E-06 Total energy (etotal) [Ha]= -7.66759470439180E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.22528E-06 Relative =-2.90219E-08 --- Iteration: (111/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676041715406 -7.668E+01 4.660E-05 3.246E-02 8.752E-03 9.738E-03 ETOT 2 -76.675967695360 7.402E-05 2.926E-07 3.903E-03 7.853E-03 2.569E-03 ETOT 3 -76.675961541150 6.154E-06 3.226E-07 5.192E-04 1.561E-03 1.466E-03 ETOT 4 -76.675960400146 1.141E-06 3.565E-08 1.108E-04 5.992E-04 1.346E-03 ETOT 5 -76.675960343862 5.628E-08 1.069E-08 1.833E-05 2.262E-04 1.389E-03 ETOT 6 -76.675960346303 -2.442E-09 6.890E-09 1.020E-05 7.460E-05 1.376E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 7.460E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.18710739E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.70491711E-05 sigma(3 1)= 1.60885444E-07 sigma(3 3)= 3.48596121E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87836825 2 1.90363 0.88546109 3 1.20000 2.59110207 4 1.90363 0.88546109 5 1.20000 2.59110207 6 1.90363 0.90049733 7 1.20000 2.58651481 8 1.41465 4.66327790 9 1.50737 2.63540029 10 1.41465 4.66327790 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633210132679393 Compensation charge over fine fft grid = 1.633130757262583 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04163 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00222 0.04163 38.78335 0.00000 -0.00015 0.00003 0.00000 0.02086 -0.04157 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01230 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01258 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01241 0.00000 0.00000 -0.01230 0.00000 0.00000 19.61339 0.00000 0.00000 -0.00098 0.02086 0.00000 -0.01258 0.00018 0.00000 19.52494 0.03835 0.00222 -0.04157 0.00000 0.00018 -0.01241 0.00000 0.03835 19.56628 Atom # 10 0.64694 -1.86380 0.00202 0.00192 0.00084 -0.01439 -0.01364 -0.00594 -1.86380 5.43921 -0.00549 -0.00520 -0.00228 0.03925 0.03715 0.01629 0.00202 -0.00549 -0.36422 -0.00078 -0.00154 1.26515 0.00423 0.00828 0.00192 -0.00520 -0.00078 -0.36304 0.00032 0.00423 1.25893 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36235 0.00828 -0.00183 1.25522 -0.01439 0.03925 1.26515 0.00423 0.00828 -1.85332 -0.02183 -0.04262 -0.01364 0.03715 0.00423 1.25893 -0.00183 -0.02183 -1.82170 0.00989 -0.00594 0.01629 0.00828 -0.00183 1.25522 -0.04262 0.00989 -1.80272 Augmentation waves occupancies Rhoij: Atom # 1 1.18285 -0.00148 0.00000 0.03306 -0.04663 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17916 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03306 -0.00001 0.00000 0.63828 0.23552 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23552 0.88649 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00445 0.03300 0.00225 -0.00178 0.01080 -0.00972 -0.00913 -0.00333 0.03300 0.00234 -0.02860 -0.02564 -0.01135 -0.00149 -0.00108 -0.00067 0.00225 -0.02860 1.87619 -0.02320 -0.01514 0.05169 0.00574 0.01346 -0.00178 -0.02564 -0.02320 1.80410 0.06852 0.00568 0.03538 0.00045 0.01080 -0.01135 -0.01514 0.06852 1.81946 0.01355 0.00045 0.03160 -0.00972 -0.00149 0.05169 0.00568 0.01355 0.00190 0.00040 0.00069 -0.00913 -0.00108 0.00574 0.03538 0.00045 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01346 0.00045 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23052385676113E+00 1.55431223447522E-15 3.66501801433291E-01 8.49629974224722E+00 -3.20406209864344E+00 2.83514574706485E-01 1.18727604764254E+01 -2.94661547135945E+00 -1.17665891691991E-01 8.49629974224723E+00 3.20406209864345E+00 2.83514574706485E-01 1.18727604764254E+01 2.94661547135944E+00 -1.17665891691991E-01 1.35719060423943E+01 -1.33226762955019E-15 -2.68027394506125E-01 1.69502953704846E+01 1.77635683940025E-15 -7.42237118015922E-01 7.36856178385826E+00 -2.13776363549537E+00 3.36164386249268E+00 6.35596961274636E+00 0.00000000000000E+00 2.57810642297748E+00 7.36856178385828E+00 2.13776363549536E+00 3.36164386249267E+00 Reduced coordinates (xred) 1.57720667362058E-01 1.57720667362058E-01 1.22312291428912E-02 6.85741026184554E-01 1.43871832207285E-01 9.46170445826733E-03 8.28817010240277E-01 3.30487046191670E-01 -3.92685241370994E-03 1.43871832207285E-01 6.85741026184554E-01 9.46170445826733E-03 3.30487046191670E-01 8.28817010240277E-01 -3.92685241370994E-03 6.62607729672572E-01 6.62607729672572E-01 -8.94485229255612E-03 8.27547486523487E-01 8.27547486523487E-01 -2.47706074930831E-02 5.40516692039219E-01 1.78979299062273E-01 1.12187815225312E-01 3.10311210659306E-01 3.10311210659306E-01 8.60388961005879E-02 1.78979299062275E-01 5.40516692039219E-01 1.12187815225311E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37570E-03 4.47400E-04 (free atoms) -2.16396659040964E-04 -0.00000000000000E+00 -1.21366779897824E-04 1.43085806251415E-04 -4.16239856674723E-04 1.68956743795190E-04 1.18026871561288E-04 -8.21960258049661E-05 3.09361438284140E-05 1.43085806251415E-04 4.16239856674723E-04 1.68956743795190E-04 1.18026871561288E-04 8.21960258049661E-05 3.09361438284140E-05 6.03982380093796E-05 -0.00000000000000E+00 1.76805520250417E-04 -3.30260372095528E-04 -0.00000000000000E+00 -5.61902485753834E-04 -7.05834106093685E-04 9.83668556911410E-04 2.02857290665786E-04 1.37570164968908E-03 -0.00000000000000E+00 -2.99036611177540E-04 -7.05834106093685E-04 -9.83668556911410E-04 2.02857290665786E-04 Reduced forces (fred) 2.21617934176777E-03 2.21617934176777E-03 3.63668630086639E-03 -3.92660042861112E-03 9.95836069124923E-04 -5.06269241151693E-03 -1.69477006373112E-03 -7.22723031465776E-04 -9.26983895899199E-04 9.95836069124923E-04 -3.92660042861112E-03 -5.06269241151693E-03 -7.22723031465776E-04 -1.69477006373112E-03 -9.26983895899199E-04 -6.18555424786949E-04 -6.18555424786949E-04 -5.29787651904056E-03 3.38228980653575E-03 3.38228980653575E-03 1.68370873321685E-02 1.30450597737912E-02 1.41223334314026E-03 -6.07850295291851E-03 -1.40889493857649E-02 -1.40889493857649E-02 8.96046140667496E-03 1.41223334314026E-03 1.30450597737912E-02 -6.07850295291851E-03 Scale of Primitive Cell (acell) [bohr] 1.18259614469903E+01 1.18259614469903E+01 2.99644293432522E+01 Real space primitive translations (rprimd) [bohr] 1.02412826130936E+01 -5.91298072349515E+00 0.00000000000000E+00 1.02412826130936E+01 5.91298072349515E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99644293432522E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62908233107973E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18257012729765E+01 1.18257012729765E+01 2.99644293432522E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.18710739414461E-06 0.00000000000000E+00 1.60885443926247E-07 0.00000000000000E+00 -2.70491711006051E-05 0.00000000000000E+00 1.60885443926247E-07 0.00000000000000E+00 3.48596121470289E-06 Total energy (etotal) [Ha]= -7.66759603463033E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.33024E-05 Relative =-1.73488E-07 --- Iteration: (112/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.746705674411 -7.675E+01 3.412E-03 3.121E+01 2.743E-01 2.736E-01 ETOT 2 -76.678275901314 6.843E-02 4.082E-04 3.243E+00 2.577E-01 4.625E-02 ETOT 3 -76.673315259765 4.961E-03 4.050E-04 8.404E-01 6.930E-02 2.684E-02 ETOT 4 -76.671676113189 1.639E-03 7.600E-05 7.887E-02 2.053E-02 2.060E-02 ETOT 5 -76.671588031994 8.808E-05 2.086E-05 2.365E-02 5.640E-03 2.532E-02 ETOT 6 -76.671441454518 1.466E-04 2.429E-05 8.561E-03 2.890E-03 2.546E-02 ETOT 7 -76.671356732227 8.472E-05 9.054E-06 2.615E-03 1.476E-03 2.538E-02 ETOT 8 -76.671303104890 5.363E-05 7.216E-06 1.558E-03 8.474E-04 2.518E-02 ETOT 9 -76.671228796624 7.431E-05 4.059E-06 8.567E-04 1.310E-03 2.509E-02 ETOT 10 -76.671216130859 1.267E-05 2.517E-06 6.502E-04 2.569E-04 2.515E-02 ETOT 11 -76.671186488915 2.964E-05 1.639E-06 3.702E-04 6.859E-04 2.512E-02 ETOT 12 -76.671180551357 5.938E-06 1.093E-06 2.655E-04 2.752E-04 2.514E-02 ETOT 13 -76.671183536572 -2.985E-06 6.494E-07 1.386E-04 3.727E-04 2.515E-02 At SCF step 13, forces are converged : for the second time, max diff in force= 3.727E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.10469888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.92786892E-05 sigma(3 1)= 7.49959266E-06 sigma(3 3)= -4.55805355E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.85656427 2 1.90363 0.88778216 3 1.20000 2.58807462 4 1.90363 0.88778216 5 1.20000 2.58807462 6 1.90363 0.89633762 7 1.20000 2.59285990 8 1.41465 4.65490518 9 1.50737 2.56867255 10 1.41465 4.65490518 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.622961953957750 Compensation charge over fine fft grid = 1.622988788762739 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04147 0.00000 0.00001 0.00015 0.00000 -0.00024 0.00215 0.04147 38.80153 0.00000 -0.00011 -0.00004 0.00000 0.00604 -0.03905 0.00000 0.00000 0.07291 0.00000 0.00000 -0.01240 0.00000 0.00000 0.00001 -0.00011 0.00000 0.07297 -0.00004 0.00000 -0.01259 0.00018 0.00015 -0.00004 0.00000 -0.00004 0.07295 0.00000 0.00018 -0.01253 0.00000 0.00000 -0.01240 0.00000 0.00000 19.62968 0.00000 0.00000 -0.00024 0.00604 0.00000 -0.01259 0.00018 0.00000 19.54716 0.03886 0.00215 -0.03905 0.00000 0.00018 -0.01253 0.00000 0.03886 19.58349 Atom # 10 0.64683 -1.86342 0.00196 0.00164 0.00098 -0.01394 -0.01163 -0.00695 -1.86342 5.43796 -0.00534 -0.00442 -0.00267 0.03820 0.03159 0.01912 0.00196 -0.00534 -0.36380 -0.00043 -0.00169 1.26301 0.00235 0.00915 0.00164 -0.00442 -0.00043 -0.36280 0.00038 0.00235 1.25769 -0.00214 0.00098 -0.00267 -0.00169 0.00038 -0.36208 0.00915 -0.00214 1.25379 -0.01394 0.03820 1.26301 0.00235 0.00915 -1.84259 -0.01225 -0.04723 -0.01163 0.03159 0.00235 1.25769 -0.00214 -0.01225 -1.81551 0.01142 -0.00695 0.01912 0.00915 -0.00214 1.25379 -0.04723 0.01142 -1.79526 Augmentation waves occupancies Rhoij: Atom # 1 1.17268 -0.00140 0.00000 0.01275 -0.03923 0.00000 -0.00001 0.00021 -0.00140 0.00000 0.00000 0.00001 0.00023 0.00000 -0.00000 -0.00000 0.00000 0.00000 1.13463 0.00000 0.00000 -0.00158 0.00000 0.00000 0.01275 0.00001 0.00000 0.64079 0.23050 0.00000 -0.00062 -0.00038 -0.03923 0.00023 0.00000 0.23050 0.85773 0.00000 -0.00038 -0.00109 0.00000 0.00000 -0.00158 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00062 -0.00038 0.00000 0.00000 0.00000 0.00021 -0.00000 0.00000 -0.00038 -0.00109 0.00000 0.00000 0.00000 Atom # 10 2.00081 0.03249 0.01369 -0.00788 0.01661 -0.00884 -0.00812 -0.00374 0.03249 0.00225 -0.02802 -0.02169 -0.01361 -0.00142 -0.00087 -0.00076 0.01369 -0.02802 1.85725 -0.02586 -0.03019 0.05002 0.00269 0.01445 -0.00788 -0.02169 -0.02586 1.78324 0.06024 0.00255 0.03426 -0.00041 0.01661 -0.01361 -0.03019 0.06024 1.83695 0.01454 -0.00037 0.03248 -0.00884 -0.00142 0.05002 0.00255 0.01454 0.00182 0.00023 0.00076 -0.00812 -0.00087 0.00269 0.03426 -0.00037 0.00023 0.00095 0.00005 -0.00374 -0.00076 0.01445 -0.00041 0.03248 0.00076 0.00005 0.00096 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.20901232864760E+00 0.00000000000000E+00 4.46298628406961E-01 8.48667013213715E+00 -3.16528911361432E+00 2.25852474026677E-01 1.18638415320550E+01 -2.95014817674333E+00 -1.93280859232767E-01 8.48667013213715E+00 3.16528911361432E+00 2.25852474026677E-01 1.18638415320550E+01 2.95014817674333E+00 -1.93280859232767E-01 1.35736180868321E+01 0.00000000000000E+00 -2.47623596583056E-01 1.69689209156046E+01 0.00000000000000E+00 -6.94778274706350E-01 7.47972605429594E+00 -2.16729335941401E+00 3.32607415885192E+00 6.28924342352627E+00 0.00000000000000E+00 2.77917508949285E+00 7.47972605429594E+00 2.16729335941401E+00 3.32607415885192E+00 Reduced coordinates (xred) 1.56478350844734E-01 1.56478350844734E-01 1.48760202962156E-02 6.81156122940883E-01 1.46500495629817E-01 7.52811183750202E-03 8.27664318597446E-01 3.29348598458937E-01 -6.44243518085568E-03 1.46500495629817E-01 6.81156122940883E-01 7.52811183750202E-03 3.29348598458937E-01 8.27664318597446E-01 -6.44243518085568E-03 6.61878844859055E-01 6.61878844859055E-01 -8.25378662206527E-03 8.27441121613750E-01 8.27441121613750E-01 -2.31583407567115E-02 5.47768582846626E-01 1.81686512914800E-01 1.10864662233920E-01 3.06677051436954E-01 3.06677051436954E-01 9.26354292989974E-02 1.81686512914800E-01 5.47768582846626E-01 1.10864662233920E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.51457E-02 9.16278E-03 (free atoms) -4.81215163011386E-03 -0.00000000000000E+00 -2.40598520148137E-03 2.16947644688184E-03 -7.04848734756275E-03 -1.66513116611296E-03 3.64512659385442E-03 -1.80009749133273E-03 2.51386850187682E-03 2.16947644688184E-03 7.04848734756275E-03 -1.66513116611296E-03 3.64512659385442E-03 1.80009749133273E-03 2.51386850187682E-03 2.53642084107848E-03 -0.00000000000000E+00 -2.65567286847012E-03 -5.27310195902170E-03 -0.00000000000000E+00 -3.14711492467364E-03 -1.46130340185341E-02 2.29088998847046E-02 7.25941593434873E-03 2.51456947036528E-02 -0.00000000000000E+00 -8.00753354560005E-03 -1.46130340185341E-02 -2.29088998847046E-02 7.25941593434873E-03 Reduced forces (fred) 4.93431002595357E-02 4.93431002595357E-02 7.21824704461949E-02 -6.39742246643978E-02 1.94832351621992E-02 4.99559519788334E-02 -4.80336033489308E-02 -2.67195884888762E-02 -7.54191001385296E-02 1.94832351621992E-02 -6.39742246643978E-02 4.99559519788334E-02 -2.67195884888762E-02 -4.80336033489308E-02 -7.54191001385296E-02 -2.60080889967198E-02 -2.60080889967198E-02 7.96734029058368E-02 5.40696176351795E-02 5.40696176351795E-02 9.44172598822167E-02 2.85466080662350E-01 1.42137540960875E-02 -2.17791271457170E-01 -2.57840282316428E-01 -2.57840282316428E-01 2.40235705999485E-01 1.42137540960875E-02 2.85466080662350E-01 -2.17791271457170E-01 Scale of Primitive Cell (acell) [bohr] 1.18404780644822E+01 1.18404780644822E+01 3.00012113132500E+01 Real space primitive translations (rprimd) [bohr] 1.02538540038416E+01 -5.92023903224109E+00 0.00000000000000E+00 1.02538540038416E+01 5.92023903224109E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.00012113132500E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.64246306845447E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18402175710993E+01 1.18402175710993E+01 3.00012113132500E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.10469887749193E-05 0.00000000000000E+00 7.49959265806352E-06 0.00000000000000E+00 -3.92786891777198E-05 0.00000000000000E+00 7.49959265806352E-06 0.00000000000000E+00 -4.55805354610772E-05 Total energy (etotal) [Ha]= -7.66711835365718E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.77681E-03 Relative = 6.23006E-05 --- Iteration: (113/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.769760367922 -7.677E+01 6.047E+00 3.863E+01 3.166E-01 3.313E-01 ETOT 2 -76.683293795669 8.647E-02 7.073E-03 3.535E+00 2.870E-01 4.429E-02 ETOT 3 -76.677249950645 6.044E-03 7.550E-04 5.133E-01 4.374E-02 2.473E-02 ETOT 4 -76.676032515110 1.217E-03 1.318E-04 8.729E-02 1.981E-02 1.084E-02 ETOT 5 -76.675884697641 1.478E-04 4.695E-05 2.420E-02 6.709E-03 7.232E-03 ETOT 6 -76.675732909480 1.518E-04 4.383E-05 1.018E-02 2.311E-03 5.568E-03 ETOT 7 -76.675638805916 9.410E-05 2.145E-05 3.140E-03 1.864E-03 3.766E-03 ETOT 8 -76.675621643788 1.716E-05 1.737E-05 1.864E-03 1.047E-03 2.761E-03 ETOT 9 -76.675634119502 -1.248E-05 9.335E-06 9.972E-04 1.266E-03 1.659E-03 ETOT 10 -76.675670031945 -3.591E-05 7.148E-06 6.839E-04 4.354E-04 1.224E-03 ETOT 11 -76.675716651828 -4.662E-05 3.666E-06 4.372E-04 5.424E-04 7.546E-04 ETOT 12 -76.675786825193 -7.017E-05 2.944E-06 2.481E-04 5.012E-04 6.822E-04 ETOT 13 -76.675855637820 -6.881E-05 1.739E-06 1.156E-04 3.444E-04 6.777E-04 ETOT 14 -76.675899521333 -4.388E-05 1.295E-06 6.302E-05 1.882E-04 6.788E-04 At SCF step 14, forces are converged : for the second time, max diff in force= 1.882E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.02492985E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.72860611E-06 sigma(3 1)= -1.39413251E-07 sigma(3 3)= 2.25652172E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87941564 2 1.90363 0.88591616 3 1.20000 2.59160687 4 1.90363 0.88591616 5 1.20000 2.59160687 6 1.90363 0.90216481 7 1.20000 2.58741107 8 1.41465 4.66562352 9 1.50737 2.64199223 10 1.41465 4.66562352 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633472185352500 Compensation charge over fine fft grid = 1.633415025754209 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33790 0.04204 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00222 0.04204 38.77889 0.00000 -0.00015 0.00003 0.00000 0.02146 -0.04164 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01170 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01198 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01181 0.00000 0.00000 -0.01170 0.00000 0.00000 19.59261 0.00000 0.00000 -0.00101 0.02146 0.00000 -0.01198 0.00018 0.00000 19.50390 0.03832 0.00222 -0.04164 0.00000 0.00018 -0.01181 0.00000 0.03832 19.54547 Atom # 10 0.64707 -1.86421 0.00202 0.00193 0.00083 -0.01438 -0.01374 -0.00589 -1.86421 5.44055 -0.00549 -0.00523 -0.00226 0.03924 0.03741 0.01615 0.00202 -0.00549 -0.36444 -0.00080 -0.00153 1.26636 0.00430 0.00823 0.00193 -0.00523 -0.00080 -0.36326 0.00032 0.00430 1.26013 -0.00181 0.00083 -0.00226 -0.00153 0.00032 -0.36257 0.00823 -0.00181 1.25642 -0.01438 0.03924 1.26636 0.00430 0.00823 -1.85970 -0.02222 -0.04238 -0.01374 0.03741 0.00430 1.26013 -0.00181 -0.02222 -1.82805 0.00981 -0.00589 0.01615 0.00823 -0.00181 1.25642 -0.04238 0.00981 -1.80907 Augmentation waves occupancies Rhoij: Atom # 1 1.18345 -0.00148 0.00000 0.03385 -0.04688 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18097 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03385 -0.00001 0.00000 0.63799 0.23567 0.00000 -0.00060 -0.00036 -0.04688 0.00025 0.00000 0.23567 0.88763 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00457 0.03300 0.00186 -0.00143 0.01065 -0.00974 -0.00917 -0.00330 0.03300 0.00234 -0.02859 -0.02582 -0.01124 -0.00150 -0.00109 -0.00066 0.00186 -0.02859 1.87662 -0.02308 -0.01477 0.05171 0.00586 0.01340 -0.00143 -0.02582 -0.02308 1.80486 0.06862 0.00581 0.03543 0.00049 0.01065 -0.01124 -0.01477 0.06862 1.81845 0.01349 0.00048 0.03155 -0.00974 -0.00150 0.05171 0.00581 0.01349 0.00190 0.00041 0.00069 -0.00917 -0.00109 0.00586 0.03543 0.00048 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01340 0.00049 0.03155 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23138624164992E+00 0.00000000000000E+00 3.63218322836986E-01 8.49667696641924E+00 -3.20590190056133E+00 2.86069757513554E-01 1.18730624740913E+01 -2.94647848923680E+00 -1.14350579187679E-01 8.49667696641924E+00 3.20590190056133E+00 2.86069757513554E-01 1.18730624740913E+01 2.94647848923680E+00 -1.14350579187679E-01 1.35717304463925E+01 0.00000000000000E+00 -2.69172530110489E-01 1.69493496507581E+01 0.00000000000000E+00 -7.44423894280169E-01 7.36402690982118E+00 -2.13645399155842E+00 3.36313396709285E+00 6.35890185921172E+00 0.00000000000000E+00 2.56952680873006E+00 7.36402690982118E+00 2.13645399155842E+00 3.36313396709285E+00 Reduced coordinates (xred) 1.57771086442296E-01 1.57771086442296E-01 1.21222888648547E-02 6.85951170922801E-01 1.43742252204934E-01 9.54748155046847E-03 8.28863858530409E-01 3.30530794940780E-01 -3.81641196388270E-03 1.43742252204934E-01 6.85951170922801E-01 9.54748155046847E-03 3.30530794940780E-01 8.28863858530409E-01 -3.81641196388270E-03 6.62634082497066E-01 6.62634082497066E-01 -8.98354229213149E-03 8.27544932395662E-01 8.27544932395662E-01 -2.48448960775976E-02 5.40213020516968E-01 1.78878068736150E-01 1.12243460412104E-01 3.10470732955623E-01 3.10470732955623E-01 8.57570895050730E-02 1.78878068736150E-01 5.40213020516968E-01 1.12243460412104E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.78836E-04 2.16890E-04 (free atoms) -3.83965858080400E-05 -0.00000000000000E+00 5.13806727561230E-05 -2.48810113841844E-05 -1.16695026477148E-04 3.64577023508521E-04 -3.27542500570319E-06 -4.55231906646318E-05 -1.19425191540596E-04 -2.48810113841844E-05 1.16695026477148E-04 3.64577023508521E-04 -3.27542500570319E-06 4.55231906646318E-05 -1.19425191540596E-04 -3.87646904108601E-06 -0.00000000000000E+00 3.30101408190364E-04 -8.27739494043502E-05 -0.00000000000000E+00 -3.52455081958933E-04 -2.48737948944219E-04 1.49646623106953E-04 -3.15012123377189E-04 6.78835774921689E-04 -0.00000000000000E+00 1.10693583830974E-04 -2.48737948944219E-04 -1.49646623106953E-04 -3.15012123377189E-04 Reduced forces (fred) 3.93209560459643E-04 3.93209560459643E-04 -1.53951139036306E-03 -4.35179034401800E-04 9.44779111818992E-04 -1.09237666665068E-02 -2.35620776078057E-04 3.02706346302970E-04 3.57831909959038E-03 9.44779111818992E-04 -4.35179034401800E-04 -1.09237666665068E-02 3.02706346302970E-04 -2.35620776078057E-04 3.57831909959038E-03 3.96979225028303E-05 3.96979225028303E-05 -9.89077897629104E-03 8.47666728117739E-04 8.47666728117739E-04 1.05605587502250E-02 3.43207232408002E-03 1.66245040577735E-03 9.43866099892285E-03 -6.95178258857969E-03 -6.95178258857969E-03 -3.31669524758381E-03 1.66245040577735E-03 3.43207232408002E-03 9.43866099892285E-03 Scale of Primitive Cell (acell) [bohr] 1.18253381303360E+01 1.18253381303360E+01 2.99628499936213E+01 Real space primitive translations (rprimd) [bohr] 1.02407428208710E+01 -5.91266906516801E+00 0.00000000000000E+00 1.02407428208710E+01 5.91266906516801E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99628499936213E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62850852194606E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18250779700354E+01 1.18250779700354E+01 2.99628499936213E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.02492984504715E-05 0.00000000000000E+00 -1.39413250731645E-07 0.00000000000000E+00 -8.72860610848030E-06 0.00000000000000E+00 -1.39413250731645E-07 0.00000000000000E+00 2.25652172141326E-05 Total energy (etotal) [Ha]= -7.66758995213331E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.71598E-03 Relative =-6.15073E-05 --- Iteration: (114/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676037521275 -7.668E+01 4.610E+02 3.355E-02 8.886E-03 9.134E-03 ETOT 2 -76.675965926441 7.159E-05 1.663E+01 3.678E-03 7.943E-03 1.648E-03 ETOT 3 -76.675960752268 5.174E-06 2.178E+01 5.819E-04 1.573E-03 6.315E-04 ETOT 4 -76.675959944853 8.074E-07 4.673E+00 1.063E-04 6.783E-04 4.623E-04 ETOT 5 -76.675960016964 -7.211E-08 8.013E+00 1.545E-05 1.870E-04 5.593E-04 ETOT 6 -76.675960138757 -1.218E-07 1.301E+00 7.622E-06 7.112E-05 5.742E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 7.112E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.56320760E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.11994451E-05 sigma(3 1)= -3.38399530E-07 sigma(3 3)= 2.24200477E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87991108 2 1.90363 0.88668716 3 1.20000 2.59438457 4 1.90363 0.88668716 5 1.20000 2.59438457 6 1.90363 0.90265865 7 1.20000 2.58747617 8 1.41465 4.66512635 9 1.50737 2.64186209 10 1.41465 4.66512635 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633570204815118 Compensation charge over fine fft grid = 1.633489235216377 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04156 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00223 0.04156 38.78292 0.00000 -0.00015 0.00003 0.00000 0.02186 -0.04184 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01241 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01269 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01252 0.00000 0.00000 -0.01241 0.00000 0.00000 19.61638 0.00000 0.00000 -0.00103 0.02186 0.00000 -0.01269 0.00018 0.00000 19.52745 0.03829 0.00223 -0.04184 0.00000 0.00018 -0.01252 0.00000 0.03829 19.56916 Atom # 10 0.64691 -1.86368 0.00202 0.00194 0.00082 -0.01438 -0.01379 -0.00585 -1.86368 5.43883 -0.00549 -0.00525 -0.00224 0.03923 0.03756 0.01604 0.00202 -0.00549 -0.36415 -0.00081 -0.00152 1.26478 0.00436 0.00819 0.00194 -0.00525 -0.00081 -0.36297 0.00031 0.00436 1.25855 -0.00180 0.00082 -0.00224 -0.00152 0.00031 -0.36228 0.00819 -0.00180 1.25484 -0.01438 0.03923 1.26478 0.00436 0.00819 -1.85136 -0.02249 -0.04220 -0.01379 0.03756 0.00436 1.25855 -0.00180 -0.02249 -1.81972 0.00975 -0.00585 0.01604 0.00819 -0.00180 1.25484 -0.04220 0.00975 -1.80071 Augmentation waves occupancies Rhoij: Atom # 1 1.18364 -0.00148 0.00000 0.03442 -0.04720 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18209 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03442 -0.00001 0.00000 0.63758 0.23569 0.00000 -0.00060 -0.00036 -0.04720 0.00025 0.00000 0.23569 0.88811 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00462 0.03300 0.00159 -0.00127 0.01051 -0.00975 -0.00920 -0.00328 0.03300 0.00234 -0.02857 -0.02593 -0.01116 -0.00150 -0.00109 -0.00066 0.00159 -0.02857 1.87688 -0.02301 -0.01449 0.05172 0.00595 0.01335 -0.00127 -0.02593 -0.02301 1.80529 0.06866 0.00590 0.03547 0.00051 0.01051 -0.01116 -0.01449 0.06866 1.81762 0.01344 0.00050 0.03151 -0.00975 -0.00150 0.05172 0.00590 0.01344 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00595 0.03547 0.00050 0.00041 0.00105 0.00010 -0.00328 -0.00066 0.01335 0.00051 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23217728889341E+00 0.00000000000000E+00 3.60733725344764E-01 8.49677477696015E+00 -3.20704598289182E+00 2.87655874976979E-01 1.18732950131666E+01 -2.94639849700823E+00 -1.12085214722985E-01 8.49677477696015E+00 3.20704598289182E+00 2.87655874976979E-01 1.18732950131666E+01 2.94639849700823E+00 -1.12085214722985E-01 1.35716762635644E+01 0.00000000000000E+00 -2.69417786752630E-01 1.69487335069261E+01 0.00000000000000E+00 -7.45951220288979E-01 7.36075414535655E+00 -2.13561851827952E+00 3.36422482552722E+00 6.36107239296317E+00 4.44089209850063E-16 2.56356134519252E+00 7.36075414535654E+00 2.13561851827952E+00 3.36422482552722E+00 Reduced coordinates (xred) 1.57815642546534E-01 1.57815642546534E-01 1.20398189357001E-02 6.86078490041638E-01 1.43655680547892E-01 9.60077865523444E-03 8.28899612643074E-01 3.30561341486061E-01 -3.74094684200669E-03 1.43655680547892E-01 6.86078490041638E-01 9.60077865523445E-03 3.30561341486061E-01 8.28899612643074E-01 -3.74094684200669E-03 6.62656351595504E-01 6.62656351595504E-01 -8.99206573341204E-03 8.27545963501670E-01 8.27545963501670E-01 -2.48968061374365E-02 5.40002881072314E-01 1.78795650844982E-01 1.12284089100966E-01 3.10588385863014E-01 3.10588385863014E-01 8.55612111043384E-02 1.78795650844982E-01 5.40002881072314E-01 1.12284089100966E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.74222E-04 2.57560E-04 (free atoms) 1.70871492070707E-05 -0.00000000000000E+00 1.24443012613769E-04 4.30951181244190E-06 9.64020960650538E-05 4.26268556147809E-04 -1.00803969308448E-04 1.36409734310213E-05 -2.93845404138168E-04 4.30951181244190E-06 -9.64020960650538E-05 4.26268556147809E-04 -1.00803969308448E-04 -1.36409734310213E-05 -2.93845404138168E-04 -1.53741436779683E-04 -0.00000000000000E+00 5.52128422191856E-04 3.39915474199798E-05 -0.00000000000000E+00 -5.74221976670653E-04 4.79264871247671E-05 -4.46219413248567E-04 -3.27283529688166E-04 1.99798680895111E-04 -0.00000000000000E+00 2.87371297222077E-04 4.79264871247671E-05 4.46219413248567E-04 -3.27283529688166E-04 Reduced forces (fred) -1.74978521481932E-04 -1.74978521481932E-04 -3.72852712927282E-03 5.25841317742097E-04 -6.14103203456534E-04 -1.27717405949171E-02 1.11292024148843E-03 9.51617183139831E-04 8.80411473596927E-03 -6.14103203456534E-04 5.25841317742097E-04 -1.27717405949171E-02 9.51617183139831E-04 1.11292024148843E-03 8.80411473596927E-03 1.57436731968636E-03 1.57436731968636E-03 -1.65427190948377E-02 -3.48085607397273E-04 -3.48085607397273E-04 1.72046800641686E-02 -3.12903290014742E-03 2.14746414865031E-03 9.80597860639925E-03 -2.04600997822387E-03 -2.04600997822387E-03 -8.61013933496081E-03 2.14746414865031E-03 -3.12903290014742E-03 9.80597860639925E-03 Scale of Primitive Cell (acell) [bohr] 1.18248935212921E+01 1.18248935212921E+01 2.99617234504356E+01 Real space primitive translations (rprimd) [bohr] 1.02403577894389E+01 -5.91244676064604E+00 0.00000000000000E+00 1.02403577894389E+01 5.91244676064604E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99617234504356E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62809926336108E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18246333707729E+01 1.18246333707729E+01 2.99617234504356E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.56320759686033E-06 0.00000000000000E+00 -3.38399530335059E-07 0.00000000000000E+00 -3.11994450781404E-05 0.00000000000000E+00 -3.38399530335059E-07 0.00000000000000E+00 2.24200477139477E-06 Total energy (etotal) [Ha]= -7.66759601387569E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.06174E-05 Relative =-7.90567E-07 --- Iteration: (115/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675981418346 -7.668E+01 2.644E-07 7.217E-03 4.203E-03 4.251E-03 ETOT 2 -76.675965009343 1.641E-05 1.470E-08 6.325E-04 3.742E-03 1.219E-03 ETOT 3 -76.675963950655 1.059E-06 8.034E-08 1.704E-04 1.107E-03 8.145E-04 ETOT 4 -76.675963634397 3.163E-07 1.446E-08 1.911E-05 2.806E-04 7.866E-04 ETOT 5 -76.675963639772 -5.375E-09 2.685E-09 5.083E-06 7.647E-05 7.816E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.647E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.33166573E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.76669767E-05 sigma(3 1)= -2.45918343E-07 sigma(3 3)= -4.34600482E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87944007 2 1.90363 0.88614735 3 1.20000 2.59319418 4 1.90363 0.88614735 5 1.20000 2.59319418 6 1.90363 0.90265230 7 1.20000 2.58744545 8 1.41465 4.66601304 9 1.50737 2.64258946 10 1.41465 4.66601304 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633460576518135 Compensation charge over fine fft grid = 1.633418813484601 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04141 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00223 0.04141 38.78454 0.00000 -0.00015 0.00003 0.00000 0.02159 -0.04176 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01263 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01291 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01274 0.00000 0.00000 -0.01263 0.00000 0.00000 19.62389 0.00000 0.00000 -0.00102 0.02159 0.00000 -0.01291 0.00018 0.00000 19.53507 0.03830 0.00223 -0.04176 0.00000 0.00018 -0.01274 0.00000 0.03830 19.57671 Atom # 10 0.64687 -1.86355 0.00202 0.00194 0.00082 -0.01438 -0.01376 -0.00587 -1.86355 5.43838 -0.00549 -0.00524 -0.00225 0.03924 0.03747 0.01609 0.00202 -0.00549 -0.36407 -0.00080 -0.00152 1.26438 0.00433 0.00821 0.00194 -0.00524 -0.00080 -0.36290 0.00032 0.00433 1.25815 -0.00181 0.00082 -0.00225 -0.00152 0.00032 -0.36220 0.00821 -0.00181 1.25444 -0.01438 0.03924 1.26438 0.00433 0.00821 -1.84922 -0.02237 -0.04228 -0.01376 0.03747 0.00433 1.25815 -0.00181 -0.02237 -1.81758 0.00978 -0.00587 0.01609 0.00821 -0.00181 1.25444 -0.04228 0.00978 -1.79857 Augmentation waves occupancies Rhoij: Atom # 1 1.18340 -0.00148 0.00000 0.03403 -0.04713 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18140 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03403 -0.00001 0.00000 0.63765 0.23562 0.00000 -0.00060 -0.00036 -0.04713 0.00025 0.00000 0.23562 0.88768 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00455 0.03299 0.00170 -0.00140 0.01057 -0.00975 -0.00919 -0.00329 0.03299 0.00234 -0.02859 -0.02587 -0.01120 -0.00150 -0.00109 -0.00066 0.00170 -0.02859 1.87676 -0.02304 -0.01459 0.05172 0.00591 0.01337 -0.00140 -0.02587 -0.02304 1.80503 0.06866 0.00586 0.03545 0.00050 0.01057 -0.01120 -0.01459 0.06866 1.81799 0.01347 0.00049 0.03152 -0.00975 -0.00150 0.05172 0.00586 0.01347 0.00190 0.00041 0.00068 -0.00919 -0.00109 0.00591 0.03545 0.00049 0.00041 0.00105 0.00010 -0.00329 -0.00066 0.01337 0.00050 0.03152 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23184513310666E+00 0.00000000000000E+00 3.61870529568193E-01 8.49661816847240E+00 -3.20648628049295E+00 2.86795667375003E-01 1.18731598359084E+01 -2.94644663438551E+00 -1.13174711498232E-01 8.49661816847240E+00 3.20648628049295E+00 2.86795667375003E-01 1.18731598359084E+01 2.94644663438551E+00 -1.13174711498232E-01 1.35716948617750E+01 0.00000000000000E+00 -2.69084315247344E-01 1.69490130262978E+01 8.88178419700125E-16 -7.45229982705614E-01 7.36235989348328E+00 -2.13604672462830E+00 3.36368214923005E+00 6.36016383334140E+00 4.44089209850063E-16 2.56651309222119E+00 7.36235989348328E+00 2.13604672462830E+00 3.36368214923005E+00 Reduced coordinates (xred) 1.57796642062240E-01 1.57796642062240E-01 1.20775478498851E-02 6.86011414076535E-01 1.43692832662021E-01 9.57189965149841E-03 8.28882467175583E-01 3.30544841752198E-01 -3.77724319012072E-03 1.43692832662021E-01 6.86011414076534E-01 9.57189965149841E-03 3.30544841752198E-01 8.28882467175583E-01 -3.77724319012072E-03 6.62645574920491E-01 6.62645574920491E-01 -8.98077745355868E-03 8.27545018918666E-01 8.27545018918667E-01 -2.48722955860378E-02 5.40107972290060E-01 1.78834688015334E-01 1.12263997174920E-01 3.10538548269557E-01 3.10538548269557E-01 8.56582179146942E-02 1.78834688015334E-01 5.40107972290060E-01 1.12263997174920E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.81594E-04 2.91068E-04 (free atoms) 2.21415675227178E-05 -0.00000000000000E+00 2.58767751134412E-04 -7.90825721708467E-06 6.87218940670059E-05 4.73848573855780E-04 -6.56176784378417E-05 -3.13389101072327E-05 -5.06223748641556E-04 -7.90825721708467E-06 -6.87218940670059E-05 4.73848573855780E-04 -6.56176784378417E-05 3.13389101072327E-05 -5.06223748641556E-04 -1.00594240277558E-04 -0.00000000000000E+00 7.53362242685145E-04 -3.19016827777014E-05 -0.00000000000000E+00 -7.81593720570686E-04 -5.53245772659739E-05 -1.86287098600890E-04 -1.72658200089217E-04 3.68055381374342E-04 -0.00000000000000E+00 1.79530476501114E-04 -5.53245772659739E-05 1.86287098600890E-04 -1.72658200089217E-04 Reduced forces (fred) -2.26741571628068E-04 -2.26741571628068E-04 -7.75326451213941E-03 4.87306516122464E-04 -3.25336893294180E-04 -1.41975702756545E-02 4.86667448468042E-04 8.57253258168105E-04 1.51676034140207E-02 -3.25336893294180E-04 4.87306516122464E-04 -1.41975702756545E-02 8.57253258168105E-04 4.86667448468042E-04 1.51676034140207E-02 1.03013917663519E-03 1.03013917663519E-03 -2.25724291971858E-02 3.26690406321703E-04 3.26690406321703E-04 2.34183078457254E-02 -5.34878518532612E-04 1.66798543032416E-03 5.17322846302531E-03 -3.76908525258481E-03 -3.76908525258481E-03 -5.37913733918313E-03 1.66798543032416E-03 -5.34878518532612E-04 5.17322846302531E-03 Scale of Primitive Cell (acell) [bohr] 1.18251020355215E+01 1.18251020355215E+01 2.99622517804088E+01 Real space primitive translations (rprimd) [bohr] 1.02405383627616E+01 -5.91255101776075E+00 0.00000000000000E+00 1.02405383627616E+01 5.91255101776075E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99622517804088E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62829119498249E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18248418804150E+01 1.18248418804150E+01 2.99622517804088E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.33166573497350E-06 0.00000000000000E+00 -2.45918342969435E-07 0.00000000000000E+00 -3.76669767127107E-05 0.00000000000000E+00 -2.45918342969435E-07 0.00000000000000E+00 -4.34600481810760E-06 Total energy (etotal) [Ha]= -7.66759636397719E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.50101E-06 Relative =-4.56599E-08 --- Iteration: (116/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677074358321 -7.668E+01 7.078E+00 4.988E-01 3.389E-02 3.395E-02 ETOT 2 -76.675974720520 1.100E-03 3.557E-01 5.333E-02 3.031E-02 4.006E-03 ETOT 3 -76.675890724415 8.400E-05 1.253E-01 8.217E-03 5.733E-03 2.350E-03 ETOT 4 -76.675874763696 1.596E-05 2.429E-02 1.427E-03 2.416E-03 1.742E-03 ETOT 5 -76.675874592695 1.710E-07 4.751E-02 2.824E-04 7.800E-04 2.122E-03 ETOT 6 -76.675874981667 -3.890E-07 1.641E-02 1.380E-04 2.753E-04 2.398E-03 ETOT 7 -76.675876560720 -1.579E-06 7.457E-03 4.329E-05 2.270E-04 2.385E-03 At SCF step 7, 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)= 1.10963730E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.04103623E-05 sigma(3 1)= -9.95721738E-07 sigma(3 3)= 1.58387058E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88304722 2 1.90363 0.88579214 3 1.20000 2.59411854 4 1.90363 0.88579214 5 1.20000 2.59411854 6 1.90363 0.90522099 7 1.20000 2.58700723 8 1.41465 4.66274461 9 1.50737 2.64821366 10 1.41465 4.66274461 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634118485462352 Compensation charge over fine fft grid = 1.633977527736810 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33789 0.04184 0.00000 -0.00003 0.00014 0.00000 -0.00111 0.00225 0.04184 38.77881 0.00000 -0.00015 0.00003 0.00000 0.02336 -0.04213 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01202 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01230 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01212 0.00000 0.00000 -0.01202 0.00000 0.00000 19.60209 0.00000 0.00000 -0.00111 0.02336 0.00000 -0.01230 0.00018 0.00000 19.51246 0.03822 0.00225 -0.04213 0.00000 0.00018 -0.01212 0.00000 0.03822 19.55471 Atom # 10 0.64696 -1.86386 0.00202 0.00197 0.00080 -0.01436 -0.01400 -0.00572 -1.86386 5.43942 -0.00548 -0.00533 -0.00219 0.03916 0.03813 0.01568 0.00202 -0.00548 -0.36424 -0.00084 -0.00150 1.26528 0.00453 0.00808 0.00197 -0.00533 -0.00084 -0.36307 0.00031 0.00453 1.25906 -0.00176 0.00080 -0.00219 -0.00150 0.00031 -0.36237 0.00808 -0.00176 1.25534 -0.01436 0.03916 1.26528 0.00453 0.00808 -1.85401 -0.02339 -0.04162 -0.01400 0.03813 0.00453 1.25906 -0.00176 -0.02339 -1.82241 0.00954 -0.00572 0.01568 0.00808 -0.00176 1.25534 -0.04162 0.00954 -1.80335 Augmentation waves occupancies Rhoij: Atom # 1 1.18498 -0.00149 0.00000 0.03640 -0.04785 0.00000 -0.00007 0.00023 -0.00149 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18641 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03640 -0.00001 0.00000 0.63664 0.23599 0.00000 -0.00060 -0.00036 -0.04785 0.00025 0.00000 0.23599 0.89057 0.00000 -0.00036 -0.00118 0.00000 0.00000 -0.00169 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 0.00023 -0.00000 0.00000 -0.00036 -0.00118 0.00000 0.00000 0.00000 Atom # 10 2.00487 0.03298 0.00073 -0.00054 0.01015 -0.00977 -0.00930 -0.00320 0.03298 0.00234 -0.02851 -0.02634 -0.01089 -0.00150 -0.00111 -0.00065 0.00073 -0.02851 1.87775 -0.02279 -0.01375 0.05175 0.00624 0.01320 -0.00054 -0.02634 -0.02279 1.80690 0.06867 0.00620 0.03560 0.00058 0.01015 -0.01089 -0.01375 0.06867 1.81515 0.01329 0.00057 0.03139 -0.00977 -0.00150 0.05175 0.00620 0.01329 0.00190 0.00043 0.00067 -0.00930 -0.00111 0.00624 0.03560 0.00057 0.00043 0.00106 0.00010 -0.00320 -0.00065 0.01320 0.00058 0.03139 0.00067 0.00010 0.00090 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23412670123124E+00 0.00000000000000E+00 3.52946119754824E-01 8.49782226683323E+00 -3.21145611903134E+00 2.93834048584334E-01 1.18740816308967E+01 -2.94598771017417E+00 -1.04117050244354E-01 8.49782226683323E+00 3.21145611903134E+00 2.93834048584334E-01 1.18740816308967E+01 2.94598771017417E+00 -1.04117050244354E-01 1.35713477453330E+01 0.00000000000000E+00 -2.72336139065862E-01 1.69467032188500E+01 0.00000000000000E+00 -7.51128808460727E-01 7.35006231900641E+00 -2.13248953199227E+00 3.36757106748303E+00 6.36767880048066E+00 0.00000000000000E+00 2.54337646446205E+00 7.35006231900641E+00 2.13248953199227E+00 3.36757106748303E+00 Reduced coordinates (xred) 1.57929858560965E-01 1.57929858560965E-01 1.17813203028692E-02 6.86585333803859E-01 1.43351148379271E-01 9.80816291355062E-03 8.29003189970236E-01 3.30674340161751E-01 -3.47542089078851E-03 1.43351148379271E-01 6.86585333803859E-01 9.80816291355062E-03 3.30674340161751E-01 8.29003189970236E-01 -3.47542089078851E-03 6.62720180098739E-01 6.62720180098739E-01 -9.09056398356338E-03 8.27546565015132E-01 8.27546565015132E-01 -2.50726345634158E-02 5.39281219788298E-01 1.78559736790829E-01 1.12409320199504E-01 3.10948427573575E-01 3.10948427573575E-01 8.48977537971556E-02 1.78559736790829E-01 5.39281219788298E-01 1.12409320199504E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.38461E-03 8.72365E-04 (free atoms) 2.95736418387402E-04 -0.00000000000000E+00 2.09764183673916E-04 -2.27574242638324E-04 7.59958880572488E-04 5.83621810508760E-04 -3.72302219668448E-04 1.39914947423981E-04 -3.26678589170625E-04 -2.27574242638324E-04 -7.59958880572488E-04 5.83621810508760E-04 -3.72302219668448E-04 -1.39914947423981E-04 -3.26678589170625E-04 -4.48312850729594E-04 -0.00000000000000E+00 5.92889140751612E-04 5.67457989471462E-04 -0.00000000000000E+00 -4.61865167430865E-05 1.00273149957368E-03 -2.38461182659566E-03 -1.23394025830996E-03 -1.22059163166309E-03 -0.00000000000000E+00 1.19752726626121E-03 1.00273149957368E-03 2.38461182659566E-03 -1.23394025830996E-03 Reduced forces (fred) -3.02808175714276E-03 -3.02808175714276E-03 -6.28413902584554E-03 6.82283572495109E-03 -2.16251410283705E-03 -1.74842078924878E-02 4.63918844563847E-03 2.98490848276206E-03 9.78667394576077E-03 -2.16251410283705E-03 6.82283572495109E-03 -1.74842078924878E-02 2.98490848276206E-03 4.63918844563847E-03 9.78667394576077E-03 4.59033071472667E-03 4.59033071472667E-03 -1.77618396150465E-02 -5.81027252319169E-03 -5.81027252319169E-03 1.38366086740665E-03 -2.43642831341686E-02 3.83009950045753E-03 3.69665211524469E-02 1.24977886488043E-02 1.24977886488043E-02 -3.58756566379545E-02 3.83009950045753E-03 -2.43642831341686E-02 3.69665211524469E-02 Scale of Primitive Cell (acell) [bohr] 1.18234684237381E+01 1.18234684237381E+01 2.99581125613628E+01 Real space primitive translations (rprimd) [bohr] 1.02391236549572E+01 -5.91173421186903E+00 0.00000000000000E+00 1.02391236549572E+01 5.91173421186903E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99581125613628E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62678768141344E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18232083045714E+01 1.18232083045714E+01 2.99581125613628E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.10963730262322E-05 0.00000000000000E+00 -9.95721737624370E-07 0.00000000000000E+00 -2.04103623253224E-05 0.00000000000000E+00 -9.95721737624370E-07 0.00000000000000E+00 1.58387058328045E-05 Total energy (etotal) [Ha]= -7.66758765607197E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.70791E-05 Relative = 1.13568E-06 --- Iteration: (117/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678327384045 -7.668E+01 3.538E-05 9.729E-01 4.810E-02 4.911E-02 ETOT 2 -76.676122186395 2.205E-03 3.349E-06 8.479E-02 4.332E-02 9.502E-03 ETOT 3 -76.675979166926 1.430E-04 1.050E-05 2.255E-02 1.204E-02 3.891E-03 ETOT 4 -76.675937760426 4.141E-05 2.350E-06 1.966E-03 3.297E-03 2.335E-03 ETOT 5 -76.675938456269 -6.958E-07 3.113E-07 6.941E-04 8.869E-04 1.932E-03 ETOT 6 -76.675938509547 -5.328E-08 3.214E-07 2.500E-04 5.465E-04 1.519E-03 ETOT 7 -76.675940725994 -2.216E-06 1.099E-07 8.588E-05 2.606E-04 1.434E-03 ETOT 8 -76.675943886558 -3.161E-06 7.474E-08 4.746E-05 1.853E-04 1.339E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.853E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.58030610E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.39869432E-05 sigma(3 1)= 1.50486054E-07 sigma(3 3)= -2.16870330E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87837046 2 1.90363 0.88529800 3 1.20000 2.59094924 4 1.90363 0.88529800 5 1.20000 2.59094924 6 1.90363 0.90038329 7 1.20000 2.58628839 8 1.41465 4.66312497 9 1.50737 2.63473422 10 1.41465 4.66312497 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632992840644487 Compensation charge over fine fft grid = 1.633005871936550 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04103 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00222 0.04103 38.78886 0.00000 -0.00015 0.00003 0.00000 0.02070 -0.04160 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01317 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01344 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01328 0.00000 0.00000 -0.01317 0.00000 0.00000 19.64263 0.00000 0.00000 -0.00098 0.02070 0.00000 -0.01344 0.00018 0.00000 19.55419 0.03834 0.00222 -0.04160 0.00000 0.00018 -0.01328 0.00000 0.03834 19.59554 Atom # 10 0.64676 -1.86321 0.00202 0.00192 0.00083 -0.01439 -0.01364 -0.00594 -1.86321 5.43728 -0.00549 -0.00520 -0.00228 0.03925 0.03715 0.01628 0.00202 -0.00549 -0.36388 -0.00078 -0.00154 1.26336 0.00423 0.00827 0.00192 -0.00520 -0.00078 -0.36271 0.00032 0.00423 1.25714 -0.00183 0.00083 -0.00228 -0.00154 0.00032 -0.36202 0.00827 -0.00183 1.25343 -0.01439 0.03925 1.26336 0.00423 0.00827 -1.84386 -0.02186 -0.04259 -0.01364 0.03715 0.00423 1.25714 -0.00183 -0.02186 -1.81226 0.00989 -0.00594 0.01628 0.00827 -0.00183 1.25343 -0.04259 0.00989 -1.79325 Augmentation waves occupancies Rhoij: Atom # 1 1.18260 -0.00148 0.00000 0.03287 -0.04678 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17887 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03287 -0.00001 0.00000 0.63809 0.23546 0.00000 -0.00060 -0.00036 -0.04678 0.00025 0.00000 0.23546 0.88620 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03299 0.00222 -0.00181 0.01079 -0.00973 -0.00913 -0.00333 0.03299 0.00234 -0.02861 -0.02564 -0.01135 -0.00149 -0.00108 -0.00067 0.00222 -0.02861 1.87612 -0.02320 -0.01508 0.05168 0.00574 0.01345 -0.00181 -0.02564 -0.02320 1.80397 0.06858 0.00569 0.03538 0.00046 0.01079 -0.01135 -0.01508 0.06858 1.81925 0.01355 0.00045 0.03159 -0.00973 -0.00149 0.05168 0.00569 0.01355 0.00190 0.00040 0.00069 -0.00913 -0.00108 0.00574 0.03538 0.00045 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01345 0.00046 0.03159 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23072553867089E+00 0.00000000000000E+00 3.66325256040982E-01 8.49605373075722E+00 -3.20401870195418E+00 2.83359569196501E-01 1.18726801356592E+01 -2.94668924507840E+00 -1.17667417216633E-01 8.49605373075721E+00 3.20401870195418E+00 2.83359569196501E-01 1.18726801356592E+01 2.94668924507840E+00 -1.17667417216633E-01 1.35718150825133E+01 0.00000000000000E+00 -2.67552241158330E-01 1.69500783626548E+01 8.88178419700125E-16 -7.42431617387616E-01 7.36843648572953E+00 -2.13781572013766E+00 3.36187651808977E+00 6.35643993903928E+00 6.66133814775094E-16 2.57779934976147E+00 7.36843648572953E+00 2.13781572013765E+00 3.36187651808977E+00 Reduced coordinates (xred) 1.57731403758703E-01 1.57731403758703E-01 1.22254062832364E-02 6.85729214507106E-01 1.43864302689660E-01 9.45658482603368E-03 8.28824002141958E-01 3.30478749985981E-01 -3.92692547961117E-03 1.43864302689660E-01 6.85729214507105E-01 9.45658482603368E-03 3.30478749985981E-01 8.28824002141957E-01 -3.92692547961118E-03 6.62607027088731E-01 6.62607027088731E-01 -8.92904542127743E-03 8.27541560544151E-01 8.27541560544151E-01 -2.47772382886657E-02 5.40518028460842E-01 1.78969787195018E-01 1.12196212600535E-01 3.10335923770553E-01 3.10335923770553E-01 8.60291335303696E-02 1.78969787195019E-01 5.40518028460842E-01 1.12196212600535E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33856E-03 5.59033E-04 (free atoms) -1.55867763096950E-04 -0.00000000000000E+00 3.41100785123562E-04 9.18252454032405E-05 -3.13136438552878E-04 5.30180710528991E-04 9.27178940095792E-05 -1.12482432604284E-04 -6.99193609914126E-04 9.18252454032405E-05 3.13136438552878E-04 5.30180710528991E-04 9.27178940095792E-05 1.12482432604284E-04 -6.99193609914126E-04 6.61631339935915E-05 -0.00000000000000E+00 9.73748304288489E-04 -3.06917087398230E-04 -0.00000000000000E+00 -1.33855892876551E-03 -6.39250525072405E-04 9.52747320103294E-04 3.11591161682933E-04 1.30603648782076E-03 -0.00000000000000E+00 -2.61446685242132E-04 -6.39250525072405E-04 -9.52747320103294E-04 3.11591161682933E-04 Reduced forces (fred) 1.59627680630794E-03 1.59627680630794E-03 -1.02208327110983E-02 -2.79196226254834E-03 9.11156295254700E-04 -1.58864728118556E-02 -1.61464750208191E-03 -2.84442095362960E-04 2.09508193216632E-02 9.11156295254700E-04 -2.79196226254834E-03 -1.58864728118556E-02 -2.84442095362960E-04 -1.61464750208191E-03 2.09508193216632E-02 -6.77591530975665E-04 -6.77591530975665E-04 -2.91776476481666E-02 3.14320689755872E-03 3.14320689755872E-03 4.01089281571232E-02 1.21802531076889E-02 9.13163597836651E-04 -9.33659867321733E-03 -1.33754133136780E-02 -1.33754133136780E-02 7.83405652896112E-03 9.13163597836651E-04 1.21802531076889E-02 -9.33659867321733E-03 Scale of Primitive Cell (acell) [bohr] 1.18258947279229E+01 1.18258947279229E+01 2.99642602915612E+01 Real space primitive translations (rprimd) [bohr] 1.02412248343813E+01 -5.91294736396147E+00 0.00000000000000E+00 1.02412248343813E+01 5.91294736396147E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99642602915612E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62902090834716E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256345553770E+01 1.18256345553770E+01 2.99642602915612E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.58030610100004E-05 0.00000000000000E+00 1.50486053508072E-07 0.00000000000000E+00 -5.39869431593607E-05 0.00000000000000E+00 1.50486053508072E-07 0.00000000000000E+00 -2.16870329693475E-05 Total energy (etotal) [Ha]= -7.66759438865576E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.73258E-05 Relative =-8.78057E-07 --- Iteration: (118/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675986251692 -7.668E+01 5.282E-07 1.413E-02 5.898E-03 5.258E-03 ETOT 2 -76.675956904793 2.935E-05 9.845E-08 1.425E-03 5.213E-03 1.375E-03 ETOT 3 -76.675955116559 1.788E-06 1.705E-07 3.697E-04 1.672E-03 1.288E-03 ETOT 4 -76.675954572767 5.438E-07 3.850E-08 4.182E-05 3.779E-04 1.528E-03 ETOT 5 -76.675954638235 -6.547E-08 1.311E-08 7.470E-06 1.289E-04 1.615E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.289E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.53370459E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.43553469E-05 sigma(3 1)= 2.82260892E-07 sigma(3 3)= -4.05230159E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87758165 2 1.90363 0.88462725 3 1.20000 2.59219513 4 1.90363 0.88462725 5 1.20000 2.59219513 6 1.90363 0.90109994 7 1.20000 2.58777706 8 1.41465 4.66219972 9 1.50737 2.63522078 10 1.41465 4.66219972 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633061148829165 Compensation charge over fine fft grid = 1.632992586335209 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04145 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04145 38.78527 0.00000 -0.00014 0.00003 0.00000 0.02051 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01255 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01282 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01266 0.00000 0.00000 -0.01255 0.00000 0.00000 19.62202 0.00000 0.00000 -0.00097 0.02051 0.00000 -0.01282 0.00018 0.00000 19.53370 0.03837 0.00222 -0.04154 0.00000 0.00018 -0.01266 0.00000 0.03837 19.57495 Atom # 10 0.64690 -1.86364 0.00202 0.00191 0.00084 -0.01439 -0.01360 -0.00596 -1.86364 5.43869 -0.00549 -0.00518 -0.00229 0.03925 0.03705 0.01635 0.00202 -0.00549 -0.36413 -0.00078 -0.00154 1.26468 0.00420 0.00829 0.00191 -0.00518 -0.00078 -0.36295 0.00032 0.00420 1.25845 -0.00183 0.00084 -0.00229 -0.00154 0.00032 -0.36226 0.00829 -0.00183 1.25475 -0.01439 0.03925 1.26468 0.00420 0.00829 -1.85083 -0.02168 -0.04271 -0.01360 0.03705 0.00420 1.25845 -0.00183 -0.02168 -1.81921 0.00992 -0.00596 0.01635 0.00829 -0.00183 1.25475 -0.04271 0.00992 -1.80022 Augmentation waves occupancies Rhoij: Atom # 1 1.18253 -0.00147 0.00000 0.03257 -0.04658 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17822 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03257 -0.00001 0.00000 0.63834 0.23546 0.00000 -0.00060 -0.00036 -0.04658 0.00025 0.00000 0.23546 0.88590 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00436 0.03299 0.00241 -0.00191 0.01089 -0.00972 -0.00911 -0.00334 0.03299 0.00234 -0.02861 -0.02557 -0.01140 -0.00149 -0.00107 -0.00067 0.00241 -0.02861 1.87595 -0.02324 -0.01530 0.05167 0.00568 0.01348 -0.00191 -0.02557 -0.02324 1.80375 0.06849 0.00563 0.03536 0.00044 0.01089 -0.01140 -0.01530 0.06849 1.81985 0.01358 0.00044 0.03162 -0.00972 -0.00149 0.05167 0.00563 0.01358 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00568 0.03536 0.00044 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01348 0.00044 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23014791019174E+00 3.33066907387547E-16 3.68170278208846E-01 8.49587592507708E+00 -3.20331213699230E+00 2.82288352812060E-01 1.18724422606765E+01 -2.94677306134133E+00 -1.19257899861271E-01 8.49587592507707E+00 3.20331213699230E+00 2.82288352812060E-01 1.18724422606765E+01 2.94677306134133E+00 -1.19257899861272E-01 1.35717672344276E+01 8.88178419700125E-16 -2.67492946814253E-01 1.69503637224542E+01 2.66453525910038E-15 -7.41515214854947E-01 7.37078432997015E+00 -2.13834165713427E+00 3.36122608214745E+00 6.35514275345563E+00 0.00000000000000E+00 2.58181234440587E+00 7.37078432997017E+00 2.13834165713426E+00 3.36122608214745E+00 Reduced coordinates (xred) 1.57699528330183E-01 1.57699528330183E-01 1.22866941056573E-02 6.85644811320962E-01 1.43912016036139E-01 9.42061553003521E-03 8.28800165610773E-01 3.30452349562682E-01 -3.97991207331343E-03 1.43912016036139E-01 6.85644811320961E-01 9.42061553003521E-03 3.30452349562682E-01 8.28800165610772E-01 -3.97991207331344E-03 6.62589253180431E-01 6.62589253180431E-01 -8.92685859629125E-03 8.27536211460178E-01 8.27536211460179E-01 -2.47460785371853E-02 5.40664531821960E-01 1.79035769574332E-01 1.12171892017519E-01 3.10265363245067E-01 3.10265363245067E-01 8.61610520769154E-02 1.79035769574334E-01 5.40664531821960E-01 1.12171892017519E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61488E-03 5.60524E-04 (free atoms) -2.31865141132883E-04 -0.00000000000000E+00 -4.07426230543870E-05 1.31248826242795E-04 -4.66688638774346E-04 1.48309701199683E-04 1.64210047044370E-04 -1.21596463826432E-04 -1.12310020184790E-04 1.31248826242795E-04 4.66688638774346E-04 1.48309701199683E-04 1.64210047044370E-04 1.21596463826432E-04 -1.12310020184790E-04 1.20167249358172E-04 -0.00000000000000E+00 3.00717300400585E-04 -4.03682151949033E-04 -0.00000000000000E+00 -7.07882943083337E-04 -8.45209637986060E-04 1.31414580828158E-03 3.96358021259910E-04 1.61488157312153E-03 -0.00000000000000E+00 -4.16807138812466E-04 -8.45209637986060E-04 -1.31414580828158E-03 3.96358021259910E-04 Reduced forces (fred) 2.37463836768289E-03 2.37463836768289E-03 1.22085100645462E-03 -4.10374970743626E-03 1.41538959442671E-03 -4.44409403230902E-03 -2.40076143681538E-03 -9.62740952248757E-04 3.36536508693875E-03 1.41538959442671E-03 -4.10374970743626E-03 -4.44409403230902E-03 -9.62740952248757E-04 -2.40076143681538E-03 3.36536508693875E-03 -1.23068849189924E-03 -1.23068849189924E-03 -9.01098140790522E-03 4.13429600363079E-03 4.13429600363079E-03 2.12116829680238E-02 1.64268396524316E-02 8.85527573539660E-04 -1.18768516333761E-02 -1.65387506033120E-02 -1.65387506033120E-02 1.24896085909196E-02 8.85527573539660E-04 1.64268396524316E-02 -1.18768516333761E-02 Scale of Primitive Cell (acell) [bohr] 1.18261702628068E+01 1.18261702628068E+01 2.99649584373819E+01 Real space primitive translations (rprimd) [bohr] 1.02414634475907E+01 -5.91308513140342E+00 0.00000000000000E+00 1.02414634475907E+01 5.91308513140342E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99649584373819E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62927457502743E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18259100841991E+01 1.18259100841991E+01 2.99649584373819E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.53370458847442E-06 0.00000000000000E+00 2.82260892323704E-07 0.00000000000000E+00 -3.43553469070034E-05 0.00000000000000E+00 2.82260892323704E-07 0.00000000000000E+00 -4.05230158954709E-06 Total energy (etotal) [Ha]= -7.66759546382349E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.07517E-05 Relative =-1.40222E-07 --- Iteration: (119/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675984586213 -7.668E+01 4.134E-05 9.772E-03 4.913E-03 5.758E-03 ETOT 2 -76.675962261376 2.232E-05 7.911E-08 1.042E-03 4.379E-03 1.993E-03 ETOT 3 -76.675960602577 1.659E-06 8.655E-08 1.532E-04 8.192E-04 1.402E-03 ETOT 4 -76.675960296776 3.058E-07 1.017E-08 2.853E-05 3.265E-04 1.346E-03 ETOT 5 -76.675960296274 5.024E-10 3.113E-09 5.574E-06 1.130E-04 1.369E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.130E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18509193E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.93681595E-05 sigma(3 1)= 1.93166498E-07 sigma(3 3)= 1.25426440E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87864578 2 1.90363 0.88522672 3 1.20000 2.59169685 4 1.90363 0.88522672 5 1.20000 2.59169685 6 1.90363 0.90046487 7 1.20000 2.58644179 8 1.41465 4.66337769 9 1.50737 2.63544758 10 1.41465 4.66337769 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633150093659311 Compensation charge over fine fft grid = 1.633120079041143 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04157 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00222 0.04157 38.78390 0.00000 -0.00015 0.00003 0.00000 0.02077 -0.04160 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01238 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01265 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01249 0.00000 0.00000 -0.01238 0.00000 0.00000 19.61610 0.00000 0.00000 -0.00098 0.02077 0.00000 -0.01265 0.00018 0.00000 19.52767 0.03835 0.00222 -0.04160 0.00000 0.00018 -0.01249 0.00000 0.03835 19.56899 Atom # 10 0.64693 -1.86375 0.00203 0.00192 0.00084 -0.01439 -0.01364 -0.00595 -1.86375 5.43905 -0.00549 -0.00520 -0.00228 0.03926 0.03714 0.01630 0.00203 -0.00549 -0.36419 -0.00078 -0.00154 1.26500 0.00422 0.00828 0.00192 -0.00520 -0.00078 -0.36301 0.00032 0.00422 1.25878 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36232 0.00828 -0.00183 1.25507 -0.01439 0.03926 1.26500 0.00422 0.00828 -1.85254 -0.02181 -0.04263 -0.01364 0.03714 0.00422 1.25878 -0.00183 -0.02181 -1.82091 0.00989 -0.00595 0.01630 0.00828 -0.00183 1.25507 -0.04263 0.00989 -1.80193 Augmentation waves occupancies Rhoij: Atom # 1 1.18276 -0.00148 0.00000 0.03295 -0.04669 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17898 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03295 -0.00001 0.00000 0.63822 0.23548 0.00000 -0.00060 -0.00036 -0.04669 0.00025 0.00000 0.23548 0.88631 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00443 0.03300 0.00226 -0.00179 0.01081 -0.00973 -0.00913 -0.00333 0.03300 0.00234 -0.02861 -0.02563 -0.01136 -0.00150 -0.00108 -0.00067 0.00226 -0.02861 1.87614 -0.02320 -0.01515 0.05168 0.00573 0.01346 -0.00179 -0.02563 -0.02320 1.80405 0.06853 0.00568 0.03538 0.00045 0.01081 -0.01136 -0.01515 0.06853 1.81948 0.01355 0.00045 0.03160 -0.00973 -0.00150 0.05168 0.00568 0.01355 0.00190 0.00040 0.00069 -0.00913 -0.00108 0.00573 0.03538 0.00045 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01346 0.00045 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23049103547698E+00 2.22044604925031E-16 3.66859408082094E-01 8.49601931492659E+00 -3.20400062545403E+00 2.83237586329617E-01 1.18725807146704E+01 -2.94670651928472E+00 -1.17975518373617E-01 8.49601931492658E+00 3.20400062545403E+00 2.83237586329617E-01 1.18725807146704E+01 2.94670651928471E+00 -1.17975518373618E-01 1.35717388021348E+01 0.00000000000000E+00 -2.67850973694929E-01 1.69500592904024E+01 1.77635683940025E-15 -7.42295774460633E-01 7.36902924561911E+00 -2.13784889946270E+00 3.36173864419957E+00 6.35623652690254E+00 2.22044604925031E-16 2.57860017136524E+00 7.36902924561912E+00 2.13784889946269E+00 3.36173864419956E+00 Reduced coordinates (xred) 1.57719320195886E-01 1.57719320195886E-01 1.22431833279321E-02 6.85723246699382E-01 1.43863572149962E-01 9.45247584878210E-03 8.28817274160220E-01 3.30471105670942E-01 -3.93719192648535E-03 1.43863572149962E-01 6.85723246699381E-01 9.45247584878210E-03 3.30471105670942E-01 8.28817274160220E-01 -3.93719192648536E-03 6.62600636943966E-01 6.62600636943966E-01 -8.93897908372107E-03 8.27537299810990E-01 8.27537299810990E-01 -2.47726051180815E-02 5.40547599119493E-01 1.78995201252986E-01 1.12191159923365E-01 3.10324744138876E-01 3.10324744138876E-01 8.60555131801254E-02 1.78995201252987E-01 5.40547599119492E-01 1.12191159923365E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36917E-03 4.68065E-04 (free atoms) -2.17210375263620E-04 -0.00000000000000E+00 -8.78839509300299E-05 1.71292455964187E-04 -4.43210236136039E-04 1.99722856065578E-04 1.24277232827444E-04 -7.90616094340680E-05 -2.44076402684777E-05 1.71292455964187E-04 4.43210236136039E-04 1.99722856065578E-04 1.24277232827444E-04 7.90616094340680E-05 -2.44076402684777E-05 5.35530747147055E-05 -0.00000000000000E+00 2.38156034212370E-04 -3.43341129833715E-04 -0.00000000000000E+00 -6.35478314875693E-04 -7.26654446397424E-04 1.05813062700164E-03 2.20188848442825E-04 1.36916794559422E-03 -0.00000000000000E+00 -3.05801896886498E-04 -7.26654446397424E-04 -1.05813062700164E-03 2.20188848442825E-04 Reduced forces (fred) 2.22450923967405E-03 2.22450923967405E-03 2.63338817646801E-03 -4.37494095383343E-03 8.66437729562149E-04 -5.98457172404842E-03 -1.74024522009313E-03 -8.05267188052646E-04 7.31359828709418E-04 8.66437729562149E-04 -4.37494095383343E-03 -5.98457172404842E-03 -8.05267188052646E-04 -1.74024522009313E-03 7.31359828709418E-04 -5.48451285401235E-04 -5.48451285401235E-04 -7.13619811140132E-03 3.51624785302393E-03 3.51624785302393E-03 1.90417142502823E-02 1.36985573798054E-02 1.18516562927714E-03 -6.59782251415952E-03 -1.40220131839622E-02 -1.40220131839622E-02 9.16316450364799E-03 1.18516562927714E-03 1.36985573798054E-02 -6.59782251415952E-03 Scale of Primitive Cell (acell) [bohr] 1.18259423092088E+01 1.18259423092088E+01 2.99643808522516E+01 Real space primitive translations (rprimd) [bohr] 1.02412660397748E+01 -5.91297115460438E+00 0.00000000000000E+00 1.02412660397748E+01 5.91297115460438E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99643808522516E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62906471243466E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256821356160E+01 1.18256821356160E+01 2.99643808522516E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.18509192523476E-06 0.00000000000000E+00 1.93166498450170E-07 0.00000000000000E+00 -2.93681595269170E-05 0.00000000000000E+00 1.93166498450170E-07 0.00000000000000E+00 1.25426440105090E-06 Total energy (etotal) [Ha]= -7.66759602962739E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.65804E-06 Relative =-7.37916E-08 --- Iteration: (120/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.968199460566 -7.697E+01 4.462E+06 1.356E+02 5.214E-01 5.221E-01 ETOT 2 -76.689575214184 2.786E-01 6.302E+04 1.176E+01 4.678E-01 8.035E-02 ETOT 3 -76.670519640874 1.906E-02 1.302E+04 2.231E+00 8.765E-02 4.218E-02 ETOT 4 -76.665525957865 4.994E-03 3.189E+03 3.589E-01 4.282E-02 2.233E-02 ETOT 5 -76.665028950471 4.970E-04 4.646E+03 8.938E-02 1.185E-02 2.560E-02 ETOT 6 -76.664374305051 6.546E-04 7.229E+02 3.680E-02 5.064E-03 2.737E-02 ETOT 7 -76.663953794627 4.205E-04 3.418E+02 1.107E-02 4.036E-03 2.754E-02 ETOT 8 -76.663707605839 2.462E-04 1.397E+02 5.132E-03 2.919E-03 2.780E-02 ETOT 9 -76.663603386660 1.042E-04 8.612E+01 3.083E-03 1.838E-03 2.779E-02 ETOT 10 -76.663599297105 4.090E-06 2.292E+01 1.801E-03 1.365E-03 2.779E-02 ETOT 11 -76.663610219621 -1.092E-05 1.860E+01 1.318E-03 6.668E-04 2.780E-02 ETOT 12 -76.663703313309 -9.309E-05 5.612E+00 6.951E-04 9.678E-04 2.779E-02 ETOT 13 -76.663753109102 -4.980E-05 5.457E+00 4.765E-04 3.612E-04 2.779E-02 ETOT 14 -76.663857973444 -1.049E-04 8.449E-01 2.492E-04 5.116E-04 2.775E-02 ETOT 15 -76.663934502820 -7.653E-05 1.005E+00 1.179E-04 3.211E-04 2.775E-02 ETOT 16 -76.663987038787 -5.254E-05 8.092E-02 4.820E-05 2.920E-04 2.775E-02 At SCF step 16, forces are converged : for the second time, max diff in force= 2.920E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.04683730E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.32536088E-05 sigma(3 1)= -9.37282503E-06 sigma(3 3)= 4.11700719E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90399186 2 1.90363 0.88057296 3 1.20000 2.59424592 4 1.90363 0.88057296 5 1.20000 2.59424592 6 1.90363 0.90398657 7 1.20000 2.59159636 8 1.41465 4.64453200 9 1.50737 2.67144463 10 1.41465 4.64453200 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629360548789272 Compensation charge over fine fft grid = 1.629356211606003 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33807 0.04237 0.00000 -0.00011 0.00015 0.00000 -0.00229 0.00238 0.04237 38.75391 0.00000 -0.00012 0.00001 0.00000 0.04571 -0.04448 0.00000 0.00000 0.07302 0.00000 0.00000 -0.01153 0.00000 0.00000 -0.00011 -0.00012 0.00000 0.07309 -0.00003 0.00000 -0.01190 0.00015 0.00015 0.00001 0.00000 -0.00003 0.07305 0.00000 0.00015 -0.01164 0.00000 0.00000 -0.01153 0.00000 0.00000 19.57675 0.00000 0.00000 -0.00229 0.04571 0.00000 -0.01190 0.00015 0.00000 19.47343 0.03644 0.00238 -0.04448 0.00000 0.00015 -0.01164 0.00000 0.03644 19.52705 Atom # 10 0.64613 -1.86111 0.00180 0.00237 0.00043 -0.01274 -0.01686 -0.00304 -1.86111 5.43030 -0.00485 -0.00644 -0.00116 0.03461 0.04611 0.00832 0.00180 -0.00485 -0.36197 -0.00125 -0.00110 1.25319 0.00676 0.00595 0.00237 -0.00644 -0.00125 -0.36121 0.00020 0.00676 1.24914 -0.00115 0.00043 -0.00116 -0.00110 0.00020 -0.36026 0.00595 -0.00115 1.24415 -0.01274 0.03461 1.25319 0.00676 0.00595 -1.79093 -0.03488 -0.03072 -0.01686 0.04611 0.00676 1.24914 -0.00115 -0.03488 -1.77046 0.00626 -0.00304 0.00832 0.00595 -0.00115 1.24415 -0.03072 0.00626 -1.74521 Augmentation waves occupancies Rhoij: Atom # 1 1.21280 -0.00154 0.00000 0.06369 -0.05025 0.00000 -0.00014 0.00026 -0.00154 0.00000 0.00000 -0.00004 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00000 1.24578 0.00000 0.00000 -0.00180 0.00000 0.00000 0.06369 -0.00004 0.00000 0.59453 0.23445 0.00000 -0.00054 -0.00029 -0.05025 0.00029 0.00000 0.23445 0.92663 0.00000 -0.00030 -0.00125 0.00000 0.00000 -0.00180 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 -0.00054 -0.00030 0.00000 0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00029 -0.00125 0.00000 0.00000 0.00000 Atom # 10 2.00534 0.03108 -0.00717 0.01489 0.00642 -0.00885 -0.01029 -0.00152 0.03108 0.00232 -0.02495 -0.03233 -0.00559 -0.00140 -0.00135 -0.00038 -0.00717 -0.02495 1.86819 -0.02522 -0.01402 0.04919 0.01009 0.00985 0.01489 -0.03233 -0.02522 1.80861 0.05298 0.01026 0.03779 0.00108 0.00642 -0.00559 -0.01402 0.05298 1.76858 0.00995 0.00104 0.02860 -0.00885 -0.00140 0.04919 0.01026 0.00995 0.00177 0.00062 0.00046 -0.01029 -0.00135 0.01009 0.03779 0.00104 0.00062 0.00122 0.00010 -0.00152 -0.00038 0.00985 0.00108 0.02860 0.00046 0.00010 0.00076 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.26524967465016E+00 0.00000000000000E+00 2.17546486363461E-01 8.51699852737306E+00 -3.28867505885581E+00 3.97960829088217E-01 1.18868509332072E+01 -2.93795125864243E+00 3.35679314357917E-02 8.51699852737306E+00 3.28867505885581E+00 3.97960829088217E-01 1.18868509332072E+01 2.93795125864243E+00 3.35679314357917E-02 1.35646962215113E+01 0.00000000000000E+00 -3.18705911559874E-01 1.69134182332471E+01 0.00000000000000E+00 -8.37187492694780E-01 7.17196598946960E+00 -2.07746647464531E+00 3.41734444360284E+00 6.47808701047457E+00 0.00000000000000E+00 2.21009897750539E+00 7.17196598946960E+00 2.07746647464531E+00 3.41734444360284E+00 Reduced coordinates (xred) 1.59768498681827E-01 1.59768498681827E-01 7.27620904806563E-03 6.95440563045027E-01 1.38032036957307E-01 1.33104709425164E-02 8.30604593497257E-01 3.32641416385072E-01 1.12273606676360E-03 1.38032036957307E-01 6.95440563045027E-01 1.33104709425164E-02 3.32641416385072E-01 8.30604593497257E-01 1.12273606676360E-03 6.63719888623249E-01 6.63719888623249E-01 -1.06596565916932E-02 8.27572684466537E-01 8.27572684466537E-01 -2.80011473000571E-02 5.26982294800165E-01 1.74865559365809E-01 1.14298847003011E-01 3.16972464319946E-01 3.16972464319946E-01 7.39204868166800E-02 1.74865559365809E-01 5.26982294800165E-01 1.14298847003011E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.77525E-02 1.15413E-02 (free atoms) 1.85549114566179E-03 -0.00000000000000E+00 7.33970247383227E-03 -5.15254463675566E-03 1.34649161718568E-02 8.40846004108085E-03 -3.18212319802831E-03 8.11167328971965E-04 -7.89356702119773E-03 -5.15254463675566E-03 -1.34649161718568E-02 8.40846004108085E-03 -3.18212319802831E-03 -8.11167328971965E-04 -7.89356702119773E-03 -5.71958481744749E-03 -0.00000000000000E+00 9.30734152548973E-03 1.00496053647813E-02 -0.00000000000000E+00 1.30908672676683E-03 9.19162143628654E-03 -2.77525444524054E-02 -1.99999235564313E-02 -7.89941889600075E-03 -0.00000000000000E+00 2.10139303470076E-02 9.19162143628654E-03 2.77525444524054E-02 -1.99999235564313E-02 Reduced forces (fred) -1.89606897156679E-02 -1.89606897156679E-02 -2.19444833647255E-01 1.32094412878910E-01 -2.67898951698721E-02 -2.51398898187374E-01 3.73029679972823E-02 2.77312960959846E-02 2.36004457677392E-01 -2.67898951698721E-02 1.32094412878910E-01 -2.51398898187374E-01 2.77312960959846E-02 3.73029679972823E-02 2.36004457677392E-01 5.84466669537177E-02 5.84466669537177E-02 -2.78273951844926E-01 -1.02693806721760E-01 -1.02693806721760E-01 -3.91395046337872E-02 -2.57664591984941E-01 6.98119229546596E-02 5.97964278994450E-01 8.07217167116866E-02 8.07217167116866E-02 -6.28281386842967E-01 6.98119229546596E-02 -2.57664591984941E-01 5.97964278994450E-01 Scale of Primitive Cell (acell) [bohr] 1.17998735395672E+01 1.17998735395672E+01 2.98983282264678E+01 Real space primitive translations (rprimd) [bohr] 1.02186904852652E+01 -5.89993676978358E+00 0.00000000000000E+00 1.02186904852652E+01 5.89993676978358E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.98983282264678E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.60511815722878E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.17996139394936E+01 1.17996139394936E+01 2.98983282264678E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.04683729594946E-06 0.00000000000000E+00 -9.37282503042756E-06 0.00000000000000E+00 -5.32536088023222E-05 0.00000000000000E+00 -9.37282503042756E-06 0.00000000000000E+00 4.11700718799253E-05 Total energy (etotal) [Ha]= -7.66639870387866E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.19733E-02 Relative = 1.56166E-04 --- Iteration: (121/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.905599455174 -7.691E+01 2.398E-02 9.291E+01 4.178E-01 4.270E-01 ETOT 2 -76.695786502406 2.098E-01 6.221E-04 7.306E+00 3.738E-01 9.945E-02 ETOT 3 -76.681971798502 1.381E-02 8.289E-04 1.898E+00 1.198E-01 3.679E-02 ETOT 4 -76.678126608970 3.845E-03 5.584E-04 1.645E-01 2.996E-02 2.034E-02 ETOT 5 -76.677709755825 4.169E-04 9.642E-05 7.769E-02 7.272E-03 1.571E-02 ETOT 6 -76.677221038480 4.887E-04 2.497E-04 2.177E-02 4.902E-03 1.097E-02 ETOT 7 -76.676879919069 3.411E-04 3.134E-05 7.746E-03 2.774E-03 8.269E-03 ETOT 8 -76.676559702579 3.202E-04 7.846E-05 4.093E-03 2.313E-03 6.290E-03 ETOT 9 -76.676294737309 2.650E-04 9.640E-06 2.325E-03 1.968E-03 4.632E-03 ETOT 10 -76.676126522793 1.682E-04 1.918E-05 1.430E-03 1.239E-03 3.392E-03 ETOT 11 -76.676053057273 7.347E-05 3.475E-06 1.046E-03 4.545E-04 2.938E-03 ETOT 12 -76.675947522569 1.055E-04 5.275E-06 5.304E-04 8.721E-04 2.066E-03 ETOT 13 -76.675923501554 2.402E-05 1.720E-06 3.518E-04 3.774E-04 1.688E-03 ETOT 14 -76.675913025315 1.048E-05 1.784E-06 2.155E-04 3.077E-04 1.381E-03 At SCF step 14, forces are converged : for the second time, max diff in force= 3.077E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.38266934E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.33325139E-05 sigma(3 1)= -1.89135321E-07 sigma(3 3)= -4.75538655E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87873358 2 1.90363 0.88582031 3 1.20000 2.59244710 4 1.90363 0.88582031 5 1.20000 2.59244710 6 1.90363 0.90235873 7 1.20000 2.58727757 8 1.41465 4.66600481 9 1.50737 2.64114278 10 1.41465 4.66600481 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633437893709790 Compensation charge over fine fft grid = 1.633451710891989 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33770 0.04039 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00223 0.04039 38.79400 0.00000 -0.00015 0.00003 0.00000 0.02139 -0.04188 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01411 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01439 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07300 0.00000 0.00018 -0.01422 0.00000 0.00000 -0.01411 0.00000 0.00000 19.67406 0.00000 0.00000 -0.00101 0.02139 0.00000 -0.01439 0.00018 0.00000 19.58522 0.03828 0.00223 -0.04188 0.00000 0.00018 -0.01422 0.00000 0.03828 19.62679 Atom # 10 0.64656 -1.86253 0.00203 0.00193 0.00083 -0.01440 -0.01373 -0.00588 -1.86253 5.43504 -0.00549 -0.00523 -0.00226 0.03927 0.03739 0.01612 0.00203 -0.00549 -0.36351 -0.00080 -0.00153 1.26136 0.00432 0.00822 0.00193 -0.00523 -0.00080 -0.36234 0.00032 0.00432 1.25512 -0.00181 0.00083 -0.00226 -0.00153 0.00032 -0.36164 0.00822 -0.00181 1.25141 -0.01440 0.03927 1.26136 0.00432 0.00822 -1.83326 -0.02228 -0.04234 -0.01373 0.03739 0.00432 1.25512 -0.00181 -0.02228 -1.80161 0.00980 -0.00588 0.01612 0.00822 -0.00181 1.25141 -0.04234 0.00980 -1.78257 Augmentation waves occupancies Rhoij: Atom # 1 1.18301 -0.00148 0.00000 0.03379 -0.04733 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18107 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03379 -0.00001 0.00000 0.63741 0.23538 0.00000 -0.00060 -0.00036 -0.04733 0.00025 0.00000 0.23538 0.88697 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00453 0.03301 0.00164 -0.00164 0.01051 -0.00976 -0.00918 -0.00330 0.03301 0.00234 -0.02860 -0.02581 -0.01122 -0.00150 -0.00109 -0.00066 0.00164 -0.02860 1.87708 -0.02297 -0.01449 0.05174 0.00588 0.01339 -0.00164 -0.02581 -0.02297 1.80494 0.06865 0.00583 0.03545 0.00049 0.01051 -0.01122 -0.01449 0.06865 1.81837 0.01348 0.00048 0.03154 -0.00976 -0.00150 0.05174 0.00583 0.01348 0.00190 0.00041 0.00069 -0.00918 -0.00109 0.00588 0.03545 0.00048 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01339 0.00049 0.03154 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23134448377881E+00 0.00000000000000E+00 3.62483271205787E-01 8.49653950220579E+00 -3.20646145881240E+00 2.86388564652689E-01 1.18730135463191E+01 -2.94641702399115E+00 -1.13622594125275E-01 8.49653950220579E+00 3.20646145881240E+00 2.86388564652689E-01 1.18730135463191E+01 2.94641702399115E+00 -1.13622594125275E-01 1.35716155608705E+01 0.00000000000000E+00 -2.69104093909194E-01 1.69491205721089E+01 0.00000000000000E+00 -7.44632966926921E-01 7.36331918569996E+00 -2.13597560461181E+00 3.36302813684532E+00 6.35994191732405E+00 0.00000000000000E+00 2.56841393400742E+00 7.36331918569996E+00 2.13597560461181E+00 3.36302813684532E+00 Reduced coordinates (xred) 1.57770919340100E-01 1.57770919340100E-01 1.20979002878075E-02 6.85999916203726E-01 1.43689926647604E-01 9.55823502478153E-03 8.28866105111417E-01 3.30537525138265E-01 -3.79216069640140E-03 1.43689926647604E-01 6.85999916203726E-01 9.55823502478153E-03 3.30537525138265E-01 8.28866105111417E-01 -3.79216069640140E-03 6.62636334416736E-01 6.62636334416736E-01 -8.98136480705605E-03 8.27543565253273E-01 8.27543565253273E-01 -2.48521686392029E-02 5.40144419762645E-01 1.78886091007247E-01 1.12241259932649E-01 3.10525197261677E-01 3.10525197261677E-01 8.57209646339703E-02 1.78886091007247E-01 5.40144419762645E-01 1.12241259932649E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38073E-03 4.30553E-04 (free atoms) 9.78581329026216E-05 -0.00000000000000E+00 3.33524772317897E-04 6.14897979614087E-05 1.87589213819650E-05 3.50597315561895E-04 -5.32203466408691E-05 -1.94228074244347E-05 -7.96792246929031E-04 6.14897979614087E-05 -1.87589213819650E-05 3.50597315561895E-04 -5.32203466408691E-05 1.94228074244347E-05 -7.96792246929031E-04 -8.35242637474817E-05 -0.00000000000000E+00 1.11653894641869E-03 -1.18206762080483E-04 -0.00000000000000E+00 -1.38073409911406E-03 -5.82635881665702E-05 -2.32394296286110E-04 5.17246175917911E-04 2.03861166617404E-04 -0.00000000000000E+00 -2.11432108724083E-04 -5.82635881665702E-05 2.32394296286110E-04 5.17246175917911E-04 Reduced forces (fred) -1.00212808314229E-03 -1.00212808314229E-03 -9.99323416641144E-03 -5.18779758284874E-04 -7.40607714909441E-04 -1.05047701499840E-02 4.30170146804160E-04 6.59848687224777E-04 2.38738833406758E-02 -7.40607714909441E-04 -5.18779758284874E-04 -1.05047701499840E-02 6.59848687224777E-04 4.30170146804160E-04 2.38738833406758E-02 8.55340356926963E-04 8.55340356926963E-04 -3.34542920753284E-02 1.21051068914271E-03 1.21051068914271E-03 4.13702378929876E-02 -7.77398921589597E-04 1.97070960910206E-03 -1.54979857169403E-02 -2.08766501127447E-03 -2.08766501127447E-03 6.33503340124923E-03 1.97070960910206E-03 -7.77398921589597E-04 -1.54979857169403E-02 Scale of Primitive Cell (acell) [bohr] 1.18251978409502E+01 1.18251978409502E+01 2.99624945306505E+01 Real space primitive translations (rprimd) [bohr] 1.02406213302629E+01 -5.91259892047510E+00 0.00000000000000E+00 1.02406213302629E+01 5.91259892047510E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99624945306505E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62837938351786E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18249376837359E+01 1.18249376837359E+01 2.99624945306505E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.38266933519670E-05 0.00000000000000E+00 -1.89135321281740E-07 0.00000000000000E+00 -8.33325138936669E-05 0.00000000000000E+00 -1.89135321281740E-07 0.00000000000000E+00 -4.75538655379434E-05 Total energy (etotal) [Ha]= -7.66759130253152E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.19260E-02 Relative =-1.55550E-04 --- Iteration: (122/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677126428695 -7.668E+01 1.679E-05 4.975E-01 3.498E-02 3.492E-02 ETOT 2 -76.676004636221 1.122E-03 2.575E-06 5.091E-02 3.188E-02 5.985E-03 ETOT 3 -76.675927839958 7.680E-05 6.212E-06 1.283E-02 8.676E-03 3.207E-03 ETOT 4 -76.675905736134 2.210E-05 1.570E-06 1.102E-03 2.505E-03 2.397E-03 ETOT 5 -76.675907027410 -1.291E-06 2.727E-07 3.250E-04 6.611E-04 2.998E-03 ETOT 6 -76.675907737776 -7.104E-07 3.252E-07 1.155E-04 3.241E-04 3.011E-03 ETOT 7 -76.675909103781 -1.366E-06 8.468E-08 3.526E-05 1.626E-04 3.010E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.626E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90580679E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.52870787E-05 sigma(3 1)= 7.06282720E-07 sigma(3 3)= -1.65050785E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87654957 2 1.90363 0.88634198 3 1.20000 2.59217982 4 1.90363 0.88634198 5 1.20000 2.59217982 6 1.90363 0.90172550 7 1.20000 2.58679436 8 1.41465 4.65858486 9 1.50737 2.63424125 10 1.41465 4.65858486 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632278228517480 Compensation charge over fine fft grid = 1.632306089958903 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33778 0.04121 0.00000 -0.00002 0.00014 0.00000 -0.00092 0.00221 0.04121 38.78834 0.00000 -0.00014 0.00002 0.00000 0.01970 -0.04130 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01290 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01317 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01301 0.00000 0.00000 -0.01290 0.00000 0.00000 19.63439 0.00000 0.00000 -0.00092 0.01970 0.00000 -0.01317 0.00018 0.00000 19.54651 0.03845 0.00221 -0.04130 0.00000 0.00018 -0.01301 0.00000 0.03845 19.58749 Atom # 10 0.64683 -1.86341 0.00202 0.00190 0.00085 -0.01437 -0.01350 -0.00602 -1.86341 5.43794 -0.00549 -0.00514 -0.00231 0.03921 0.03676 0.01651 0.00202 -0.00549 -0.36398 -0.00076 -0.00155 1.26390 0.00411 0.00834 0.00190 -0.00514 -0.00076 -0.36281 0.00032 0.00411 1.25770 -0.00185 0.00085 -0.00231 -0.00155 0.00032 -0.36212 0.00834 -0.00185 1.25400 -0.01437 0.03921 1.26390 0.00411 0.00834 -1.84675 -0.02121 -0.04298 -0.01350 0.03676 0.00411 1.25770 -0.00185 -0.02121 -1.81528 0.01001 -0.00602 0.01651 0.00834 -0.00185 1.25400 -0.04298 0.01001 -1.79628 Augmentation waves occupancies Rhoij: Atom # 1 1.18175 -0.00147 0.00000 0.03152 -0.04612 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17557 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03152 -0.00001 0.00000 0.63884 0.23557 0.00000 -0.00060 -0.00036 -0.04612 0.00025 0.00000 0.23557 0.88470 0.00000 -0.00037 -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 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00413 0.03296 0.00309 -0.00214 0.01121 -0.00967 -0.00905 -0.00336 0.03296 0.00233 -0.02859 -0.02535 -0.01153 -0.00149 -0.00106 -0.00068 0.00309 -0.02859 1.87464 -0.02358 -0.01604 0.05159 0.00553 0.01354 -0.00214 -0.02535 -0.02358 1.80249 0.06829 0.00547 0.03528 0.00041 0.01121 -0.01153 -0.01604 0.06829 1.82064 0.01364 0.00040 0.03166 -0.00967 -0.00149 0.05159 0.00547 0.01364 0.00190 0.00039 0.00070 -0.00905 -0.00106 0.00553 0.03528 0.00040 0.00039 0.00103 0.00010 -0.00336 -0.00068 0.01354 0.00041 0.03166 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22933841507158E+00 5.55111512312578E-16 3.72737963642770E-01 8.49551804310283E+00 -3.20091047366721E+00 2.79187568841866E-01 1.18719689260192E+01 -2.94708873573592E+00 -1.23682906385806E-01 8.49551804310283E+00 3.20091047366720E+00 2.79187568841866E-01 1.18719689260192E+01 2.94708873573592E+00 -1.23682906385806E-01 1.35718594063128E+01 0.00000000000000E+00 -2.66605306996378E-01 1.69511862270643E+01 8.88178419700125E-16 -7.39240938500315E-01 7.37656252454528E+00 -2.14043991153055E+00 3.36012816614214E+00 6.35120432163504E+00 6.66133814775094E-16 2.59190014354665E+00 7.37656252454529E+00 2.14043991153055E+00 3.36012816614214E+00 Reduced coordinates (xred) 1.57650011887403E-01 1.57650011887403E-01 1.24383396721299E-02 6.85380801439472E-01 1.44088488142631E-01 9.31654446880924E-03 8.28751201910499E-01 3.30381599767289E-01 -4.12732308302597E-03 1.44088488142631E-01 6.85380801439471E-01 9.31654446880924E-03 3.30381599767289E-01 8.28751201910499E-01 -4.12732308302596E-03 6.62551743339649E-01 6.62551743339649E-01 -8.89667189895251E-03 8.27523897071358E-01 8.27523897071358E-01 -2.46686165335800E-02 5.41089746231789E-01 1.79129085127178E-01 1.12128142419167E-01 3.10053425225456E-01 3.10053425225456E-01 8.64922211480799E-02 1.79129085127178E-01 5.41089746231789E-01 1.12128142419167E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.01006E-03 1.07082E-03 (free atoms) -5.37822520097039E-04 -0.00000000000000E+00 -7.00546549785805E-06 1.36426571203417E-04 -9.09036890446236E-04 2.95884413401969E-04 3.56549599234881E-04 -1.95316991290927E-04 -3.43577445606593E-04 1.36426571203417E-04 9.09036890446236E-04 2.95884413401969E-04 3.56549599234881E-04 1.95316991290927E-04 -3.43577445606593E-04 2.62575813097864E-04 -0.00000000000000E+00 5.39799820265100E-04 -5.53564551412953E-04 -0.00000000000000E+00 -1.14833552945159E-03 -1.58359882964360E-03 2.71774511184314E-03 5.72827691742359E-04 3.01005657682274E-03 -0.00000000000000E+00 -4.34728144391121E-04 -1.58359882964360E-03 -2.71774511184314E-03 5.72827691742359E-04 Reduced forces (fred) 5.50843892698353E-03 5.50843892698353E-03 2.09931792576152E-04 -6.77284967536053E-03 3.97825700803898E-03 -8.86672631815982E-03 -4.80682044702431E-03 -2.49682199424582E-03 1.02959366607374E-02 3.97825700803898E-03 -6.77284967536053E-03 -8.86672631815982E-03 -2.49682199424582E-03 -4.80682044702431E-03 1.02959366607374E-02 -2.68933110106965E-03 -2.68933110106965E-03 -1.61761047763615E-02 5.66967058770821E-03 5.66967058770821E-03 3.44120082027905E-02 3.22906750350372E-02 1.48120708809537E-04 -1.71658463240596E-02 -3.08293390488771E-02 -3.08293390488771E-02 1.30274367439589E-02 1.48120708809537E-04 3.22906750350372E-02 -1.71658463240596E-02 Scale of Primitive Cell (acell) [bohr] 1.18269201133542E+01 1.18269201133542E+01 2.99668583965391E+01 Real space primitive translations (rprimd) [bohr] 1.02421128181647E+01 -5.91346005667708E+00 0.00000000000000E+00 1.02421128181647E+01 5.91346005667708E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99668583965391E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62996497251631E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266599182495E+01 1.18266599182495E+01 2.99668583965391E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.90580678859140E-05 0.00000000000000E+00 7.06282719597765E-07 0.00000000000000E+00 -4.52870786758719E-05 0.00000000000000E+00 7.06282719597765E-07 0.00000000000000E+00 -1.65050785435582E-05 Total energy (etotal) [Ha]= -7.66759091037814E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.92153E-06 Relative = 5.11443E-08 --- Iteration: (123/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676219006842 -7.668E+01 1.366E-03 9.870E-02 1.571E-02 1.729E-02 ETOT 2 -76.675973508566 2.455E-04 1.012E-06 1.021E-02 1.430E-02 3.646E-03 ETOT 3 -76.675955240069 1.827E-05 7.088E-07 1.334E-03 2.315E-03 1.860E-03 ETOT 4 -76.675951580159 3.660E-06 1.162E-07 2.418E-04 9.322E-04 1.705E-03 ETOT 5 -76.675951363283 2.169E-07 4.625E-08 7.078E-05 3.970E-04 1.731E-03 ETOT 6 -76.675951248842 1.144E-07 2.618E-08 3.331E-05 1.190E-04 1.689E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.190E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.41422286E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.14573505E-05 sigma(3 1)= 3.10100260E-07 sigma(3 3)= 8.00497380E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87767464 2 1.90363 0.88503736 3 1.20000 2.59224433 4 1.90363 0.88503736 5 1.20000 2.59224433 6 1.90363 0.90050738 7 1.20000 2.58805268 8 1.41465 4.66221229 9 1.50737 2.63397927 10 1.41465 4.66221229 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633129228874455 Compensation charge over fine fft grid = 1.633003768708675 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04175 0.00000 -0.00002 0.00014 0.00000 -0.00097 0.00222 0.04175 38.78253 0.00000 -0.00015 0.00002 0.00000 0.02057 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01212 0.00000 0.00000 -0.00002 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01239 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01223 0.00000 0.00000 -0.01212 0.00000 0.00000 19.60752 0.00000 0.00000 -0.00097 0.02057 0.00000 -0.01239 0.00018 0.00000 19.51920 0.03836 0.00222 -0.04154 0.00000 0.00018 -0.01223 0.00000 0.03836 19.56043 Atom # 10 0.64698 -1.86392 0.00202 0.00191 0.00084 -0.01439 -0.01360 -0.00597 -1.86392 5.43961 -0.00549 -0.00518 -0.00229 0.03926 0.03705 0.01636 0.00202 -0.00549 -0.36428 -0.00078 -0.00154 1.26552 0.00419 0.00830 0.00191 -0.00518 -0.00078 -0.36311 0.00032 0.00419 1.25929 -0.00183 0.00084 -0.00229 -0.00154 0.00032 -0.36242 0.00830 -0.00183 1.25559 -0.01439 0.03926 1.26552 0.00419 0.00830 -1.85526 -0.02165 -0.04273 -0.01360 0.03705 0.00419 1.25929 -0.00183 -0.02165 -1.82364 0.00992 -0.00597 0.01636 0.00830 -0.00183 1.25559 -0.04273 0.00992 -1.80466 Augmentation waves occupancies Rhoij: Atom # 1 1.18269 -0.00147 0.00000 0.03268 -0.04649 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17837 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03268 -0.00001 0.00000 0.63845 0.23548 0.00000 -0.00060 -0.00036 -0.04649 0.00025 0.00000 0.23548 0.88604 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00442 0.03301 0.00243 -0.00187 0.01088 -0.00972 -0.00911 -0.00334 0.03301 0.00234 -0.02861 -0.02556 -0.01141 -0.00149 -0.00107 -0.00067 0.00243 -0.02861 1.87594 -0.02325 -0.01534 0.05167 0.00568 0.01348 -0.00187 -0.02556 -0.02325 1.80375 0.06847 0.00562 0.03536 0.00044 0.01088 -0.01141 -0.01534 0.06847 1.81990 0.01358 0.00044 0.03162 -0.00972 -0.00149 0.05167 0.00562 0.01358 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00568 0.03536 0.00044 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01348 0.00044 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22999292822761E+00 8.88178419700125E-16 3.68394133402947E-01 8.49595100864014E+00 -3.20350359350513E+00 2.82321033574749E-01 1.18723851383189E+01 -2.94674564863126E+00 -1.19381472758213E-01 8.49595100864013E+00 3.20350359350512E+00 2.82321033574749E-01 1.18723851383189E+01 2.94674564863126E+00 -1.19381472758213E-01 1.35717984115289E+01 -1.33226762955019E-15 -2.67956205570104E-01 1.69503252983754E+01 1.77635683940025E-15 -7.41304898185633E-01 7.37093511076902E+00 -2.13836935731920E+00 3.36121583702401E+00 6.35503702844551E+00 1.77635683940025E-15 2.58205024486772E+00 7.37093511076904E+00 2.13836935731919E+00 3.36121583702401E+00 Reduced coordinates (xred) 1.57691847225998E-01 1.57691847225998E-01 1.22941557285639E-02 6.85664167450322E-01 1.43899387804395E-01 9.42169930925756E-03 8.28794455987145E-01 3.30451638379579E-01 -3.98403308879359E-03 1.43899387804395E-01 6.85664167450321E-01 9.42169930925756E-03 3.30451638379579E-01 8.28794455987145E-01 -3.98403308879359E-03 6.62590293306690E-01 6.62590293306690E-01 -8.94231210818622E-03 8.27533733595230E-01 8.27533733595230E-01 -2.47390417878149E-02 5.40673842099950E-01 1.79040658351257E-01 1.12171468519259E-01 3.10259975942143E-01 3.10259975942143E-01 8.61689286855683E-02 1.79040658351258E-01 5.40673842099951E-01 1.12171468519259E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68925E-03 5.77492E-04 (free atoms) -2.74084903604178E-04 -0.00000000000000E+00 -2.83131127362483E-04 2.10301237917708E-04 -5.04363403897413E-04 9.40204189270031E-05 1.94342791014540E-04 -8.50950769640291E-05 2.75910252540735E-04 2.10301237917708E-04 5.04363403897413E-04 9.40204189270031E-05 1.94342791014540E-04 8.50950769640291E-05 2.75910252540735E-04 3.35883217060216E-05 -0.00000000000000E+00 -8.00575868720028E-05 -4.20425298189198E-04 -0.00000000000000E+00 -4.36885548856287E-04 -9.18806123876560E-04 1.36858785464482E-03 2.53899684447310E-04 1.68924606997598E-03 -0.00000000000000E+00 -4.47586448739324E-04 -9.18806123876560E-04 -1.36858785464482E-03 2.53899684447310E-04 Reduced forces (fred) 2.80703256366410E-03 2.80703256366410E-03 8.48401863511170E-03 -5.13613992161016E-03 8.28551905990038E-04 -2.81731999476156E-03 -2.49353083865078E-03 -1.48718123791807E-03 -8.26764526380417E-03 8.28551905990038E-04 -5.13613992161016E-03 -2.81731999476156E-03 -1.48718123791807E-03 -2.49353083865078E-03 -8.26764526380417E-03 -3.43993819242918E-04 -3.43993819242918E-04 2.39892400821961E-03 4.30577345591272E-03 4.30577345591272E-03 1.30912668360988E-02 1.75025085589356E-02 1.31734379703469E-03 -7.60809902594057E-03 -1.73003644641153E-02 -1.73003644641153E-02 1.34119190895825E-02 1.31734379703469E-03 1.75025085589356E-02 -7.60809902594057E-03 Scale of Primitive Cell (acell) [bohr] 1.18261788652957E+01 1.18261788652957E+01 2.99649802342287E+01 Real space primitive translations (rprimd) [bohr] 1.02414708973461E+01 -5.91308943264786E+00 0.00000000000000E+00 1.02414708973461E+01 5.91308943264786E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99649802342287E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62928249495827E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18259186864987E+01 1.18259186864987E+01 2.99649802342287E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.41422286499531E-06 0.00000000000000E+00 3.10100259531756E-07 0.00000000000000E+00 -2.14573505101282E-05 0.00000000000000E+00 3.10100259531756E-07 0.00000000000000E+00 8.00497379797657E-06 Total energy (etotal) [Ha]= -7.66759512488424E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.21451E-05 Relative =-5.49652E-07 --- Iteration: (124/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.911998732025 -7.691E+01 6.334E+02 9.255E+01 4.744E-01 4.753E-01 ETOT 2 -76.683445324198 2.286E-01 3.308E+00 8.133E+00 4.372E-01 7.150E-02 ETOT 3 -76.667567793244 1.588E-02 4.578E-02 9.262E-01 5.381E-02 4.018E-02 ETOT 4 -76.664385195903 3.183E-03 4.350E-03 2.428E-01 2.613E-02 4.357E-02 ETOT 5 -76.663821705124 5.635E-04 2.596E-03 6.329E-02 1.178E-02 4.934E-02 ETOT 6 -76.663242148522 5.796E-04 3.735E-04 3.067E-02 3.642E-03 5.298E-02 ETOT 7 -76.662867390334 3.748E-04 2.545E-04 1.165E-02 3.074E-03 5.280E-02 ETOT 8 -76.662638661488 2.287E-04 2.459E-05 6.438E-03 2.143E-03 5.292E-02 ETOT 9 -76.662470003515 1.687E-04 2.864E-05 3.623E-03 2.277E-03 5.316E-02 ETOT 10 -76.662429802177 4.020E-05 6.481E-06 2.164E-03 1.157E-03 5.321E-02 ETOT 11 -76.662441523766 -1.172E-05 8.069E-06 1.229E-03 9.374E-04 5.319E-02 ETOT 12 -76.662484963979 -4.344E-05 1.911E-06 7.785E-04 6.582E-04 5.319E-02 ETOT 13 -76.662566985413 -8.202E-05 2.058E-06 4.161E-04 5.608E-04 5.316E-02 ETOT 14 -76.662673025024 -1.060E-04 1.080E-06 1.740E-04 5.915E-04 5.317E-02 ETOT 15 -76.662734674084 -6.165E-05 9.245E-07 8.750E-05 2.091E-04 5.317E-02 ETOT 16 -76.662790295333 -5.562E-05 3.381E-07 3.618E-05 2.518E-04 5.316E-02 At SCF step 16, forces are converged : for the second time, max diff in force= 2.518E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.74764616E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.02684136E-04 sigma(3 1)= -1.40897297E-05 sigma(3 3)= 1.50500823E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.90216082 2 1.90363 0.89249153 3 1.20000 2.59328497 4 1.90363 0.89249153 5 1.20000 2.59328497 6 1.90363 0.90630402 7 1.20000 2.60187522 8 1.41465 4.69391461 9 1.50737 2.77765659 10 1.41465 4.69391461 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.653407263442849 Compensation charge over fine fft grid = 1.653392078742600 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33788 0.04085 0.00000 -0.00010 0.00011 0.00000 -0.00193 0.00239 0.04085 38.77148 0.00000 -0.00010 0.00019 0.00000 0.03861 -0.04705 0.00000 0.00000 0.07302 0.00000 0.00000 -0.01373 0.00000 0.00000 -0.00010 -0.00010 0.00000 0.07309 -0.00003 0.00000 -0.01405 0.00017 0.00011 0.00019 0.00000 -0.00003 0.07304 0.00000 0.00017 -0.01378 0.00000 0.00000 -0.01373 0.00000 0.00000 19.65452 0.00000 0.00000 -0.00193 0.03861 0.00000 -0.01405 0.00017 0.00000 19.55127 0.03451 0.00239 -0.04705 0.00000 0.00017 -0.01378 0.00000 0.03451 19.59903 Atom # 10 0.64617 -1.86129 0.00209 0.00235 0.00056 -0.01479 -0.01668 -0.00397 -1.86129 5.43095 -0.00561 -0.00636 -0.00151 0.04000 0.04545 0.01079 0.00209 -0.00561 -0.36330 -0.00124 -0.00126 1.25994 0.00663 0.00675 0.00235 -0.00636 -0.00124 -0.36208 0.00023 0.00663 1.25351 -0.00135 0.00056 -0.00151 -0.00126 0.00023 -0.36121 0.00675 -0.00135 1.24897 -0.01479 0.04000 1.25994 0.00663 0.00675 -1.82435 -0.03397 -0.03465 -0.01668 0.04545 0.00663 1.25351 -0.00135 -0.03397 -1.79189 0.00745 -0.00397 0.01079 0.00675 -0.00135 1.24897 -0.03465 0.00745 -1.76902 Augmentation waves occupancies Rhoij: Atom # 1 1.20917 -0.00152 0.00000 0.05414 -0.06157 0.00000 -0.00011 0.00029 -0.00152 0.00000 0.00000 -0.00001 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00000 1.25427 0.00000 0.00000 -0.00182 0.00000 0.00000 0.05414 -0.00001 0.00000 0.60558 0.21947 0.00000 -0.00054 -0.00028 -0.06157 0.00034 0.00000 0.21947 0.89602 0.00000 -0.00028 -0.00119 0.00000 0.00000 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00054 -0.00028 0.00000 0.00000 0.00000 0.00029 -0.00000 0.00000 -0.00028 -0.00119 0.00000 0.00000 0.00000 Atom # 10 2.01289 0.03465 -0.02265 0.00066 0.00100 -0.01115 -0.01098 -0.00247 0.03465 0.00253 -0.02830 -0.03131 -0.00714 -0.00159 -0.00138 -0.00048 -0.02265 -0.02830 1.92168 -0.00274 0.00098 0.05387 0.01003 0.01123 0.00066 -0.03131 -0.00274 1.83738 0.06718 0.01021 0.03838 0.00100 0.00100 -0.00714 0.00098 0.06718 1.79927 0.01131 0.00093 0.03054 -0.01115 -0.00159 0.05387 0.01021 0.01131 0.00202 0.00063 0.00055 -0.01098 -0.00138 0.01003 0.03838 0.00093 0.00063 0.00126 0.00011 -0.00247 -0.00048 0.01123 0.00100 0.03054 0.00055 0.00011 0.00086 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22523432636097E+00 0.00000000000000E+00 2.39503680284678E-01 8.50122323882629E+00 -3.30723132018579E+00 3.79097293442547E-01 1.18803317040824E+01 -2.93006705373393E+00 9.53827044228175E-03 8.50122323882629E+00 3.30723132018579E+00 3.79097293442547E-01 1.18803317040824E+01 2.93006705373393E+00 9.53827044228175E-03 1.35771169227321E+01 0.00000000000000E+00 -3.27311020337917E-01 1.69279038319964E+01 0.00000000000000E+00 -7.77426941460392E-01 7.20691598321407E+00 -2.05164588059055E+00 3.37373770661182E+00 6.49068883923143E+00 0.00000000000000E+00 2.31231891103971E+00 7.20691598321407E+00 2.05164588059055E+00 3.37373770661182E+00 Reduced coordinates (xred) 1.57769518537729E-01 1.57769518537729E-01 8.00852164058957E-03 6.96060235572562E-01 1.35652292356961E-01 1.26762514664281E-02 8.29401744841132E-01 3.32904012419263E-01 3.18940590641504E-04 1.35652292356961E-01 6.96060235572562E-01 1.26762514664281E-02 3.32904012419263E-01 8.29401744841132E-01 3.18940590641504E-04 6.64154905745025E-01 6.64154905745025E-01 -1.09446225897822E-02 8.28066108436969E-01 8.28066108436969E-01 -2.59955942107551E-02 5.26367294162618E-01 1.78717391015256E-01 1.12811007333829E-01 3.17506497054796E-01 3.17506497054796E-01 7.73192963757170E-02 1.78717391015256E-01 5.26367294162618E-01 1.12811007333829E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.31587E-02 1.84158E-02 (free atoms) 1.43873225896406E-02 -0.00000000000000E+00 8.04271160911462E-03 2.76966721460731E-03 2.46313621037939E-02 5.34013443956594E-03 -5.37240492553618E-03 5.94612130979453E-04 -6.32183683264874E-03 2.76966721460731E-03 -2.46313621037939E-02 5.34013443956594E-03 -5.37240492553618E-03 -5.94612130979453E-04 -6.32183683264874E-03 -1.02727948542103E-02 -0.00000000000000E+00 8.92473014248271E-03 5.61113730718709E-04 -0.00000000000000E+00 -5.00177209541162E-03 1.97762840315583E-02 -5.31586566038087E-02 3.47215093641970E-03 -3.90227341074077E-02 -0.00000000000000E+00 -1.69465667428595E-02 1.97762840315583E-02 5.31586566038087E-02 3.47215093641970E-03 Reduced forces (fred) -1.47057831926642E-01 -1.47057831926642E-01 -2.40526169035794E-01 1.17051540699704E-01 -1.73671005954723E-01 -1.59702615400168E-01 5.84223070435950E-02 5.14041343472773E-02 1.89061509168519E-01 -1.73671005954723E-01 1.17051540699704E-01 -1.59702615400168E-01 5.14041343472773E-02 5.84223070435950E-02 1.89061509168519E-01 1.05001811815570E-01 1.05001811815570E-01 -2.66903906938167E-01 -5.73533874629169E-03 -5.73533874629169E-03 1.49583515979374E-01 -5.15854561908794E-01 1.11573996831245E-01 -1.03838506667903E-01 3.98864947799060E-01 3.98864947799060E-01 5.06805785793693E-01 1.11573996831245E-01 -5.15854561908794E-01 -1.03838506667903E-01 Scale of Primitive Cell (acell) [bohr] 1.18029423395001E+01 1.18029423395001E+01 2.99061039019739E+01 Real space primitive translations (rprimd) [bohr] 1.02213480660071E+01 -5.90147116975004E+00 0.00000000000000E+00 1.02213480660071E+01 5.90147116975004E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99061039019739E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.60793164429694E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18026826719122E+01 1.18026826719122E+01 2.99061039019739E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.74764615564248E-06 0.00000000000000E+00 -1.40897297352936E-05 0.00000000000000E+00 -1.02684135667433E-04 0.00000000000000E+00 -1.40897297352936E-05 0.00000000000000E+00 1.50500822526443E-05 Total energy (etotal) [Ha]= -7.66627902953334E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.31610E-02 Relative = 1.71659E-04 --- Iteration: (125/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.878582254882 -7.688E+01 5.408E-02 7.932E+01 3.971E-01 4.169E-01 ETOT 2 -76.696862831213 1.817E-01 1.270E-03 8.607E+00 3.750E-01 9.017E-02 ETOT 3 -76.681992384295 1.487E-02 9.712E-04 1.879E+00 1.088E-01 3.896E-02 ETOT 4 -76.677957557337 4.035E-03 5.096E-04 1.834E-01 3.223E-02 2.116E-02 ETOT 5 -76.677519735404 4.378E-04 1.024E-04 7.084E-02 8.302E-03 1.513E-02 ETOT 6 -76.677090119157 4.296E-04 2.029E-04 2.539E-02 4.296E-03 1.083E-02 ETOT 7 -76.676795574771 2.945E-04 3.432E-05 8.936E-03 2.383E-03 8.689E-03 ETOT 8 -76.676587643954 2.079E-04 6.766E-05 5.325E-03 1.828E-03 7.247E-03 ETOT 9 -76.676300860171 2.868E-04 1.108E-05 3.005E-03 2.493E-03 5.184E-03 ETOT 10 -76.676203797885 9.706E-05 1.934E-05 2.083E-03 5.014E-04 4.812E-03 ETOT 11 -76.676054972360 1.488E-04 4.016E-06 1.293E-03 1.052E-03 3.760E-03 ETOT 12 -76.675985239680 6.973E-05 5.720E-06 8.819E-04 6.085E-04 3.151E-03 ETOT 13 -76.675928239029 5.700E-05 1.699E-06 5.153E-04 5.671E-04 2.584E-03 ETOT 14 -76.675891609543 3.663E-05 1.805E-06 2.421E-04 5.564E-04 2.345E-03 ETOT 15 -76.675891948967 -3.394E-07 1.028E-06 1.041E-04 4.078E-04 2.310E-03 ETOT 16 -76.675907350101 -1.540E-05 6.950E-07 4.534E-05 2.185E-04 2.293E-03 At SCF step 16, forces are converged : for the second time, max diff in force= 2.185E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.60207556E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.77153531E-05 sigma(3 1)= -2.90070722E-07 sigma(3 3)= -2.22185282E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87787443 2 1.90363 0.88761823 3 1.20000 2.58948715 4 1.90363 0.88761823 5 1.20000 2.58948715 6 1.90363 0.90258347 7 1.20000 2.58698402 8 1.41465 4.66763228 9 1.50737 2.64562765 10 1.41465 4.66763228 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634881532321601 Compensation charge over fine fft grid = 1.634891026822202 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33776 0.04092 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00223 0.04092 38.78986 0.00000 -0.00014 0.00004 0.00000 0.02040 -0.04181 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01334 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07303 -0.00003 0.00000 -0.01361 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01345 0.00000 0.00000 -0.01334 0.00000 0.00000 19.64874 0.00000 0.00000 -0.00096 0.02040 0.00000 -0.01361 0.00018 0.00000 19.55990 0.03812 0.00223 -0.04181 0.00000 0.00018 -0.01345 0.00000 0.03812 19.60110 Atom # 10 0.64675 -1.86317 0.00204 0.00192 0.00084 -0.01450 -0.01364 -0.00598 -1.86317 5.43715 -0.00553 -0.00519 -0.00229 0.03955 0.03713 0.01637 0.00204 -0.00553 -0.36394 -0.00078 -0.00154 1.26365 0.00423 0.00831 0.00192 -0.00519 -0.00078 -0.36275 0.00032 0.00423 1.25731 -0.00183 0.00084 -0.00229 -0.00154 0.00032 -0.36205 0.00831 -0.00183 1.25360 -0.01450 0.03955 1.26365 0.00423 0.00831 -1.84524 -0.02183 -0.04277 -0.01364 0.03713 0.00423 1.25731 -0.00183 -0.02183 -1.81309 0.00993 -0.00598 0.01637 0.00831 -0.00183 1.25360 -0.04277 0.00993 -1.79403 Augmentation waves occupancies Rhoij: Atom # 1 1.18302 -0.00147 0.00000 0.03231 -0.04760 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 1.18083 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03231 -0.00000 0.00000 0.63734 0.23400 0.00000 -0.00060 -0.00036 -0.04760 0.00025 0.00000 0.23400 0.88456 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00493 0.03323 0.00088 -0.00248 0.01012 -0.00988 -0.00917 -0.00339 0.03323 0.00235 -0.02879 -0.02561 -0.01140 -0.00151 -0.00108 -0.00067 0.00088 -0.02879 1.88038 -0.02192 -0.01361 0.05199 0.00576 0.01353 -0.00248 -0.02561 -0.02192 1.80535 0.06912 0.00571 0.03546 0.00045 0.01012 -0.01140 -0.01361 0.06912 1.82151 0.01362 0.00044 0.03169 -0.00988 -0.00151 0.05199 0.00571 0.01362 0.00192 0.00040 0.00069 -0.00917 -0.00108 0.00576 0.03546 0.00044 0.00040 0.00105 0.00010 -0.00339 -0.00067 0.01353 0.00045 0.03169 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22722545741751E+00 0.00000000000000E+00 3.65819285435442E-01 8.49519880804110E+00 -3.20778798239311E+00 2.84007745736917E-01 1.18721920458094E+01 -2.94565357729241E+00 -1.17546519907907E-01 8.49519880804110E+00 3.20778798239311E+00 2.84007745736917E-01 1.18721920458094E+01 2.94565357729241E+00 -1.17546519907907E-01 1.35729688986293E+01 0.00000000000000E+00 -2.70203228398388E-01 1.69507367807462E+01 0.00000000000000E+00 -7.38343785788315E-01 7.36790690037437E+00 -2.13414400184166E+00 3.35933540880004E+00 6.35974105629549E+00 0.00000000000000E+00 2.58021204688112E+00 7.36790690037437E+00 2.13414400184166E+00 3.35933540880004E+00 Reduced coordinates (xred) 1.57564036156875E-01 1.57564036156875E-01 1.22087927891204E-02 6.86021507590777E-01 1.43507033139782E-01 9.47842789119199E-03 8.28731080515380E-01 3.30549869297274E-01 -3.92297826214826E-03 1.43507033139782E-01 6.86021507590777E-01 9.47842789119199E-03 3.30549869297274E-01 8.28731080515380E-01 -3.92297826214826E-03 6.62678139633641E-01 6.62678139633641E-01 -9.01771819531220E-03 8.27592164925597E-01 8.27592164925597E-01 -2.46413643203484E-02 5.40193740337818E-01 1.79258411096353E-01 1.12113908555629E-01 3.10504017449211E-01 3.10504017449211E-01 8.61115733547706E-02 1.79258411096353E-01 5.40193740337818E-01 1.12113908555629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29339E-03 8.89944E-04 (free atoms) 9.44595366502784E-04 -0.00000000000000E+00 2.72186635253487E-04 7.01050991582812E-04 8.98328400846919E-04 5.38008994891896E-05 -1.22943354017990E-04 -1.22449090007822E-04 -2.53097771930754E-04 7.01050991582812E-04 -8.98328400846919E-04 5.38008994891896E-05 -1.22943354017990E-04 1.22449090007822E-04 -2.53097771930754E-04 -5.03952266938392E-04 -0.00000000000000E+00 6.68148766473837E-04 -9.34509529859760E-04 -0.00000000000000E+00 -1.40129770709037E-03 4.78091551273517E-04 -1.25663749410372E-03 1.57647459319639E-03 -1.61853194738131E-03 -0.00000000000000E+00 -2.29339313614661E-03 4.78091551273517E-04 1.25663749410372E-03 1.57647459319639E-03 Reduced forces (fred) -9.67359775774377E-03 -9.67359775774377E-03 -8.15568927521143E-03 -1.86781061417446E-03 -1.24911107626002E-02 -1.61206819927831E-03 5.35043572344469E-04 1.98308132204527E-03 7.58371836366316E-03 -1.24911107626002E-02 -1.86781061417446E-03 -1.61206819927831E-03 1.98308132204527E-03 5.35043572344469E-04 7.58371836366316E-03 5.16097335678678E-03 5.16097335678678E-03 -2.00201370059980E-02 9.57030874088552E-03 9.57030874088552E-03 4.19879127072197E-02 -1.23263994877610E-02 2.53413176678209E-03 -4.72368414430090E-02 1.65753798634353E-02 1.65753798634353E-02 6.87182961312380E-02 2.53413176678209E-03 -1.23263994877610E-02 -4.72368414430090E-02 Scale of Primitive Cell (acell) [bohr] 1.18256309590238E+01 1.18256309590238E+01 2.99635919582019E+01 Real space primitive translations (rprimd) [bohr] 1.02409964105146E+01 -5.91281547951191E+00 0.00000000000000E+00 1.02409964105146E+01 5.91281547951191E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99635919582019E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62877808490205E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18253707922809E+01 1.18253707922809E+01 2.99635919582019E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.60207555809880E-05 0.00000000000000E+00 -2.90070721992269E-07 0.00000000000000E+00 -5.77153531046839E-05 0.00000000000000E+00 -2.90070721992269E-07 0.00000000000000E+00 -2.22185282079841E-05 Total energy (etotal) [Ha]= -7.66759073501006E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31171E-02 Relative =-1.71086E-04 --- Iteration: (126/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676735599857 -7.668E+01 1.274E-05 3.545E-01 2.919E-02 2.967E-02 ETOT 2 -76.675947202704 7.884E-04 2.193E-06 3.017E-02 2.622E-02 5.281E-03 ETOT 3 -76.675898824504 4.838E-05 3.719E-06 8.238E-03 7.235E-03 4.066E-03 ETOT 4 -76.675885015042 1.381E-05 1.023E-06 7.542E-04 1.894E-03 3.146E-03 ETOT 5 -76.675885666602 -6.516E-07 1.880E-07 2.277E-04 5.336E-04 2.788E-03 ETOT 6 -76.675886046791 -3.802E-07 2.471E-07 9.161E-05 3.083E-04 2.821E-03 ETOT 7 -76.675886857296 -8.105E-07 6.355E-08 2.912E-05 1.316E-04 2.875E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.316E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.70764073E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.67518082E-05 sigma(3 1)= 3.97426437E-07 sigma(3 3)= -1.51485155E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87560829 2 1.90363 0.88827517 3 1.20000 2.59028846 4 1.90363 0.88827517 5 1.20000 2.59028846 6 1.90363 0.90159881 7 1.20000 2.58699768 8 1.41465 4.66433096 9 1.50737 2.63929942 10 1.41465 4.66433096 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634244339599729 Compensation charge over fine fft grid = 1.634255853700649 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04114 0.00000 -0.00002 0.00014 0.00000 -0.00088 0.00221 0.04114 38.78938 0.00000 -0.00014 0.00004 0.00000 0.01880 -0.04135 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01300 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01326 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01311 0.00000 0.00000 -0.01300 0.00000 0.00000 19.63828 0.00000 0.00000 -0.00088 0.01880 0.00000 -0.01326 0.00018 0.00000 19.55015 0.03822 0.00221 -0.04135 0.00000 0.00018 -0.01311 0.00000 0.03822 19.59081 Atom # 10 0.64683 -1.86344 0.00204 0.00189 0.00086 -0.01450 -0.01344 -0.00611 -1.86344 5.43804 -0.00554 -0.00512 -0.00234 0.03956 0.03658 0.01675 0.00204 -0.00554 -0.36409 -0.00075 -0.00156 1.26445 0.00405 0.00842 0.00189 -0.00512 -0.00075 -0.36290 0.00033 0.00405 1.25814 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36221 0.00842 -0.00187 1.25443 -0.01450 0.03956 1.26445 0.00405 0.00842 -1.84952 -0.02089 -0.04337 -0.01344 0.03658 0.00405 1.25814 -0.00187 -0.02089 -1.81749 0.01011 -0.00611 0.01675 0.00842 -0.00187 1.25443 -0.04337 0.01011 -1.79842 Augmentation waves occupancies Rhoij: Atom # 1 1.18190 -0.00147 0.00000 0.03016 -0.04676 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17640 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03016 -0.00000 0.00000 0.63826 0.23381 0.00000 -0.00060 -0.00036 -0.04676 0.00025 0.00000 0.23381 0.88206 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00470 0.03324 0.00175 -0.00308 0.01054 -0.00984 -0.00906 -0.00347 0.03324 0.00235 -0.02881 -0.02520 -0.01168 -0.00151 -0.00106 -0.00069 0.00175 -0.02881 1.87940 -0.02216 -0.01456 0.05193 0.00546 0.01368 -0.00308 -0.02520 -0.02216 1.80332 0.06891 0.00539 0.03534 0.00037 0.01054 -0.01168 -0.01456 0.06891 1.82394 0.01377 0.00037 0.03182 -0.00984 -0.00151 0.05193 0.00539 0.01377 0.00192 0.00039 0.00070 -0.00906 -0.00106 0.00546 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00347 -0.00069 0.01368 0.00037 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22462133443348E+00 0.00000000000000E+00 3.74358186202980E-01 8.49430444334490E+00 -3.20393618123222E+00 2.78074533750630E-01 1.18711469836517E+01 -2.94594343318800E+00 -1.26270622569102E-01 8.49430444334490E+00 3.20393618123222E+00 2.78074533750630E-01 1.18711469836517E+01 2.94594343318800E+00 -1.26270622569102E-01 1.35735354748530E+01 0.00000000000000E+00 -2.68694345759409E-01 1.69525046517911E+01 0.00000000000000E+00 -7.32835927125596E-01 7.37908883026404E+00 -2.13668903864149E+00 3.35634976973533E+00 6.35272174907576E+00 0.00000000000000E+00 2.60099525831094E+00 7.37908883026404E+00 2.13668903864149E+00 3.35634976973533E+00 Reduced coordinates (xred) 1.57418454691877E-01 1.57418454691877E-01 1.24923053610803E-02 6.85571820100955E-01 1.43772242642223E-01 9.27932690343084E-03 8.28607507967515E-01 3.30435629055517E-01 -4.21364146264894E-03 1.43772242642223E-01 6.85571820100955E-01 9.27932690343084E-03 3.30435629055517E-01 8.28607507967515E-01 -4.21364146264894E-03 6.62628184072383E-01 6.62628184072383E-01 -8.96631071452579E-03 8.27581538627588E-01 8.27581538627588E-01 -2.44546814217641E-02 5.40891535541039E-01 1.79568103108800E-01 1.12001146942707E-01 3.10124984334842E-01 3.10124984334842E-01 8.67950220058084E-02 1.79568103108800E-01 5.40891535541039E-01 1.12001146942707E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.87491E-03 9.20534E-04 (free atoms) 6.83290339016851E-04 -0.00000000000000E+00 2.38163447709492E-04 8.23629472609857E-04 4.13558005598343E-04 1.85486066660585E-04 1.98166631140892E-04 -2.80760900323217E-04 -2.36221098559079E-04 8.23629472609857E-04 -4.13558005598343E-04 1.85486066660585E-04 1.98166631140892E-04 2.80760900323217E-04 -2.36221098559079E-04 -3.94593450961440E-04 -0.00000000000000E+00 6.21431440596853E-04 -1.37219382451566E-03 -0.00000000000000E+00 -1.74587820004852E-03 -5.64083728405850E-04 6.78145569904617E-04 1.93133164429112E-03 1.68072185770450E-04 -0.00000000000000E+00 -2.87490991304308E-03 -5.64083728405850E-04 -6.78145569904617E-04 1.93133164429112E-03 Reduced forces (fred) -6.99839357818231E-03 -6.99839357818231E-03 -7.13706827741711E-03 -5.99019588180517E-03 -1.08813531004565E-02 -5.55847983810226E-03 -3.68994333085765E-03 -3.69379623369694E-04 7.07886170273741E-03 -1.08813531004565E-02 -5.99019588180517E-03 -5.55847983810226E-03 -3.69379623369694E-04 -3.68994333085765E-03 7.07886170273741E-03 4.04150346567864E-03 4.04150346567864E-03 -1.86224992286952E-02 1.40542781028183E-02 1.40542781028183E-02 5.23189097136326E-02 9.78767541741046E-03 1.76723679783535E-03 -5.78764119524150E-02 -1.72142826907139E-03 -1.72142826907139E-03 8.61527179680394E-02 1.76723679783535E-03 9.78767541741046E-03 -5.78764119524150E-02 Scale of Primitive Cell (acell) [bohr] 1.18270161680820E+01 1.18270161680820E+01 2.99671017784509E+01 Real space primitive translations (rprimd) [bohr] 1.02421960015590E+01 -5.91350808404101E+00 0.00000000000000E+00 1.02421960015590E+01 5.91350808404101E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99671017784509E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63005341772251E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18267559708641E+01 1.18267559708641E+01 2.99671017784509E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.70764073096585E-05 0.00000000000000E+00 3.97426437373214E-07 0.00000000000000E+00 -4.67518082229297E-05 0.00000000000000E+00 3.97426437373214E-07 0.00000000000000E+00 -1.51485154906275E-05 Total energy (etotal) [Ha]= -7.66758868572963E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.04928E-05 Relative = 2.67265E-07 --- Iteration: (127/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676419707099 -7.668E+01 1.283E-02 1.880E-01 2.214E-02 2.270E-02 ETOT 2 -76.675953183833 4.665E-04 2.242E-06 1.883E-02 2.021E-02 4.394E-03 ETOT 3 -76.675919653570 3.353E-05 1.325E-06 2.420E-03 3.093E-03 3.365E-03 ETOT 4 -76.675913276453 6.377E-06 2.446E-07 4.499E-04 1.266E-03 2.987E-03 ETOT 5 -76.675912978927 2.975E-07 9.373E-08 1.293E-04 5.534E-04 3.004E-03 ETOT 6 -76.675912880866 9.806E-08 4.949E-08 6.124E-05 1.657E-04 3.060E-03 ETOT 7 -76.675913358071 -4.772E-07 3.820E-08 2.110E-05 1.598E-04 3.036E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.598E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.11181832E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.50542305E-05 sigma(3 1)= -2.16464255E-07 sigma(3 3)= 8.42581740E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87713510 2 1.90363 0.88810057 3 1.20000 2.58904344 4 1.90363 0.88810057 5 1.20000 2.58904344 6 1.90363 0.90273678 7 1.20000 2.58670685 8 1.41465 4.66866179 9 1.50737 2.64482192 10 1.41465 4.66866179 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635390748436500 Compensation charge over fine fft grid = 1.635299559897255 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04163 0.00000 -0.00002 0.00013 0.00000 -0.00094 0.00222 0.04163 38.78375 0.00000 -0.00014 0.00004 0.00000 0.01991 -0.04169 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01230 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01256 0.00018 0.00013 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01240 0.00000 0.00000 -0.01230 0.00000 0.00000 19.61384 0.00000 0.00000 -0.00094 0.01991 0.00000 -0.01256 0.00018 0.00000 19.52511 0.03809 0.00222 -0.04169 0.00000 0.00018 -0.01240 0.00000 0.03809 19.56610 Atom # 10 0.64698 -1.86392 0.00205 0.00191 0.00085 -0.01454 -0.01358 -0.00603 -1.86392 5.43962 -0.00555 -0.00517 -0.00231 0.03965 0.03698 0.01653 0.00205 -0.00555 -0.36439 -0.00077 -0.00155 1.26604 0.00417 0.00836 0.00191 -0.00517 -0.00077 -0.36318 0.00032 0.00417 1.25967 -0.00185 0.00085 -0.00231 -0.00155 0.00032 -0.36249 0.00836 -0.00185 1.25596 -0.01454 0.03965 1.26604 0.00417 0.00836 -1.85780 -0.02152 -0.04301 -0.01358 0.03698 0.00417 1.25967 -0.00185 -0.02152 -1.82549 0.00999 -0.00603 0.01653 0.00836 -0.00185 1.25596 -0.04301 0.00999 -1.80644 Augmentation waves occupancies Rhoij: Atom # 1 1.18306 -0.00147 0.00000 0.03159 -0.04743 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18022 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03159 -0.00000 0.00000 0.63758 0.23356 0.00000 -0.00060 -0.00036 -0.04743 0.00025 0.00000 0.23356 0.88361 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00509 0.03331 0.00076 -0.00279 0.01006 -0.00992 -0.00915 -0.00344 0.03331 0.00236 -0.02885 -0.02548 -0.01151 -0.00151 -0.00108 -0.00068 0.00076 -0.02885 1.88138 -0.02160 -0.01348 0.05207 0.00567 0.01360 -0.00279 -0.02548 -0.02160 1.80519 0.06924 0.00561 0.03545 0.00042 0.01006 -0.01151 -0.01348 0.06924 1.82299 0.01369 0.00041 0.03177 -0.00992 -0.00151 0.05207 0.00561 0.01369 0.00192 0.00040 0.00070 -0.00915 -0.00108 0.00567 0.03545 0.00041 0.00040 0.00105 0.00010 -0.00344 -0.00068 0.01360 0.00042 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22544110315424E+00 0.00000000000000E+00 3.68266334332552E-01 8.49463248711034E+00 -3.20756905076607E+00 2.82270405566230E-01 1.18717557854106E+01 -2.94544184640557E+00 -1.20315721674289E-01 8.49463248711034E+00 3.20756905076607E+00 2.82270405566230E-01 1.18717557854106E+01 2.94544184640557E+00 -1.20315721674289E-01 1.35735140022757E+01 0.00000000000000E+00 -2.70264596483431E-01 1.69515344669674E+01 0.00000000000000E+00 -7.35398316511815E-01 7.37119737449511E+00 -2.13383865708724E+00 3.35768278901061E+00 6.35848479714296E+00 0.00000000000000E+00 2.58746988231814E+00 7.37119737449511E+00 2.13383865708724E+00 3.35768278901061E+00 Reduced coordinates (xred) 1.57472176457149E-01 1.57472176457149E-01 1.22900901414630E-02 6.85954690409438E-01 1.43493576149036E-01 9.42016254340425E-03 8.28666925157249E-01 3.30536521508175E-01 -4.01527624699168E-03 1.43493576149036E-01 6.85954690409438E-01 9.42016254340425E-03 3.30536521508175E-01 8.28666925157249E-01 -4.01527624699168E-03 6.62684799923855E-01 6.62684799923855E-01 -9.01949470577467E-03 8.27606191348917E-01 8.27606191348917E-01 -2.45423237402112E-02 5.40312302937991E-01 1.79439480792818E-01 1.12055380294727E-01 3.10433335458091E-01 3.10433335458091E-01 8.63511951198188E-02 1.79439480792818E-01 5.40312302937991E-01 1.12055380294727E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.03647E-03 1.02488E-03 (free atoms) 1.14940242512248E-03 -0.00000000000000E+00 7.81142583601924E-05 9.52719307114041E-04 1.07351978344238E-03 -4.09698493675397E-05 -8.70425394751553E-05 -1.63009177866076E-04 2.62205537845578E-04 9.52719307114041E-04 -1.07351978344238E-03 -4.09698493675397E-05 -8.70425394751553E-05 1.63009177866076E-04 2.62205537845578E-04 -6.32820900781783E-04 -0.00000000000000E+00 1.20944424864337E-04 -1.27771751074611E-03 -0.00000000000000E+00 -1.06114466173573E-03 4.70061468046136E-04 -1.30329542897971E-03 1.72804430939808E-03 -1.91034048496463E-03 -0.00000000000000E+00 -3.03647401724103E-03 4.70061468046136E-04 1.30329542897971E-03 1.72804430939808E-03 Reduced forces (fred) -1.17713805367517E-02 -1.17713805367517E-02 -2.34065423884593E-03 -3.40937326477958E-03 -1.61048043002359E-02 1.22764081231911E-03 -7.24430370636957E-05 1.85530138615427E-03 -7.85685630883352E-03 -1.61048043002359E-02 -3.40937326477958E-03 1.22764081231911E-03 1.85530138615427E-03 -7.24430370636957E-05 -7.85685630883352E-03 6.48091170846325E-03 6.48091170846325E-03 -3.62403851315009E-03 1.30854944349546E-02 1.30854944349546E-02 3.17966630249186E-02 -1.25204201736488E-02 2.89233466574577E-03 -5.17799736260113E-02 1.95643791171618E-02 1.95643791171618E-02 9.09864079721289E-02 2.89233466574577E-03 -1.25204201736488E-02 -5.17799736260113E-02 Scale of Primitive Cell (acell) [bohr] 1.18259870300171E+01 1.18259870300171E+01 2.99644941651106E+01 Real space primitive translations (rprimd) [bohr] 1.02413047679948E+01 -5.91299351500855E+00 0.00000000000000E+00 1.02413047679948E+01 5.91299351500855E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99644941651106E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62910588344251E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18257268554405E+01 1.18257268554405E+01 2.99644941651106E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.11181831767483E-06 0.00000000000000E+00 -2.16464254697517E-07 0.00000000000000E+00 -2.50542304556831E-05 0.00000000000000E+00 -2.16464254697517E-07 0.00000000000000E+00 8.42581740278653E-06 Total energy (etotal) [Ha]= -7.66759133580713E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.65008E-05 Relative =-3.45621E-07 --- Iteration: (128/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676056597996 -7.668E+01 6.731E-04 5.878E-02 1.231E-02 1.121E-02 ETOT 2 -76.675893218016 1.634E-04 9.958E-07 5.534E-03 1.284E-02 4.176E-03 ETOT 3 -76.675882576940 1.064E-05 3.690E-07 4.377E-04 1.448E-03 3.735E-03 ETOT 4 -76.675881178785 1.398E-06 1.275E-07 1.085E-04 5.686E-04 3.847E-03 ETOT 5 -76.675881269606 -9.082E-08 3.286E-08 3.750E-05 3.280E-04 3.917E-03 ETOT 6 -76.675881362639 -9.303E-08 2.735E-08 1.735E-05 6.098E-05 3.951E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.098E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.06739188E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.24846981E-05 sigma(3 1)= -6.54152179E-07 sigma(3 3)= 4.17260447E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87848193 2 1.90363 0.88846001 3 1.20000 2.58942538 4 1.90363 0.88846001 5 1.20000 2.58942538 6 1.90363 0.90426578 7 1.20000 2.58598318 8 1.41465 4.67149472 9 1.50737 2.65012508 10 1.41465 4.67149472 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636439859833141 Compensation charge over fine fft grid = 1.636378615602391 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04147 0.00000 -0.00003 0.00013 0.00000 -0.00095 0.00222 0.04147 38.78472 0.00000 -0.00014 0.00005 0.00000 0.02020 -0.04190 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01281 0.00018 0.00013 0.00005 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01264 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62182 0.00000 0.00000 -0.00095 0.02020 0.00000 -0.01281 0.00018 0.00000 19.53266 0.03795 0.00222 -0.04190 0.00000 0.00018 -0.01264 0.00000 0.03795 19.57378 Atom # 10 0.64694 -1.86379 0.00206 0.00192 0.00084 -0.01460 -0.01365 -0.00601 -1.86379 5.43917 -0.00557 -0.00520 -0.00230 0.03979 0.03717 0.01645 0.00206 -0.00557 -0.36435 -0.00079 -0.00155 1.26581 0.00423 0.00833 0.00192 -0.00520 -0.00079 -0.36313 0.00032 0.00423 1.25938 -0.00184 0.00084 -0.00230 -0.00155 0.00032 -0.36244 0.00833 -0.00184 1.25566 -0.01460 0.03979 1.26581 0.00423 0.00833 -1.85652 -0.02183 -0.04289 -0.01365 0.03717 0.00423 1.25938 -0.00184 -0.02183 -1.82391 0.00996 -0.00601 0.01645 0.00833 -0.00184 1.25566 -0.04289 0.00996 -1.80482 Augmentation waves occupancies Rhoij: Atom # 1 1.18365 -0.00147 0.00000 0.03194 -0.04809 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18257 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03194 -0.00000 0.00000 0.63690 0.23287 0.00000 -0.00060 -0.00036 -0.04809 0.00026 0.00000 0.23287 0.88365 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00546 0.03343 -0.00021 -0.00291 0.00959 -0.01001 -0.00920 -0.00344 0.03343 0.00237 -0.02893 -0.02561 -0.01143 -0.00152 -0.00108 -0.00068 -0.00021 -0.02893 1.88378 -0.02089 -0.01241 0.05224 0.00578 0.01358 -0.00291 -0.02561 -0.02089 1.80646 0.06962 0.00573 0.03553 0.00044 0.00959 -0.01143 -0.01241 0.06962 1.82318 0.01367 0.00043 0.03178 -0.01001 -0.00152 0.05224 0.00573 0.01367 0.00193 0.00040 0.00070 -0.00920 -0.00108 0.00578 0.03553 0.00043 0.00040 0.00105 0.00010 -0.00344 -0.00068 0.01358 0.00044 0.03178 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22471783264330E+00 0.00000000000000E+00 3.64982865321846E-01 8.49437700340928E+00 -3.21069933873320E+00 2.84528506789247E-01 1.18718308267407E+01 -2.94486459144557E+00 -1.17244398848913E-01 8.49437700340928E+00 3.21069933873320E+00 2.84528506789247E-01 1.18718308267407E+01 2.94486459144557E+00 -1.17244398848913E-01 1.35740028747827E+01 0.00000000000000E+00 -2.71681813195572E-01 1.69511984741635E+01 0.00000000000000E+00 -7.35437844778474E-01 7.36714016160239E+00 -2.13117013548004E+00 3.35746255431935E+00 6.36266772897105E+00 0.00000000000000E+00 2.58153439145154E+00 7.36714016160239E+00 2.13117013548004E+00 3.35746255431935E+00 Reduced coordinates (xred) 1.57444874899849E-01 1.57444874899849E-01 1.21811311906812E-02 6.86241824935323E-01 1.43223693638542E-01 9.49600487582396E-03 8.28663934042072E-01 3.30605816896861E-01 -3.91297657902868E-03 1.43223693638542E-01 6.86241824935323E-01 9.49600487582396E-03 3.30605816896861E-01 8.28663934042072E-01 -3.91297657902868E-03 6.62742384116917E-01 6.62742384116917E-01 -9.06725252907188E-03 8.27631892673074E-01 8.27631892673074E-01 -2.45448916127577E-02 5.39916040935734E-01 1.79476179599953E-01 1.12053731086525E-01 3.10653358404387E-01 3.10653358404387E-01 8.61574941820822E-02 1.79476179599953E-01 5.39916040935734E-01 1.12053731086525E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.95106E-03 1.63787E-03 (free atoms) 1.78681402177375E-03 -0.00000000000000E+00 4.28685651659795E-04 1.22058369539058E-03 1.93796278743715E-03 1.07334656473188E-04 -3.01381046301177E-04 -1.17256053622331E-04 -1.73455146798570E-05 1.22058369539058E-03 -1.93796278743715E-03 1.07334656473188E-04 -3.01381046301177E-04 1.17256053622331E-04 -1.73455146798570E-05 -1.05522205111960E-03 -0.00000000000000E+00 4.99799992983832E-04 -1.41859783089420E-03 -0.00000000000000E+00 -1.43573930869846E-03 1.39983250691722E-03 -3.05916034481482E-03 2.05241473462325E-03 -3.95106445177318E-03 -0.00000000000000E+00 -3.77755408877833E-03 1.39983250691722E-03 3.05916034481482E-03 2.05241473462325E-03 Reduced forces (fred) -1.82983759976185E-02 -1.82983759976185E-02 -1.28446952106428E-02 -1.04115525423308E-03 -2.39583120911687E-02 -3.21606506445723E-03 2.39307910955970E-03 3.77967713319706E-03 5.19723131557728E-04 -2.39583120911687E-02 -1.04115525423308E-03 -3.21606506445723E-03 3.77967713319706E-03 2.39307910955970E-03 5.19723131557728E-04 1.08063008332546E-02 1.08063008332546E-02 -1.49754920681448E-02 1.45275536137442E-02 1.45275536137442E-02 4.30190134677192E-02 -3.24232570156934E-02 3.75249303788134E-03 -6.14964405969654E-02 4.04619966310767E-02 4.04619966310767E-02 1.13186738870798E-01 3.75249303788134E-03 -3.24232570156934E-02 -6.14964405969654E-02 Scale of Primitive Cell (acell) [bohr] 1.18253853920706E+01 1.18253853920706E+01 2.99629697446379E+01 Real space primitive translations (rprimd) [bohr] 1.02407837495331E+01 -5.91269269603528E+00 0.00000000000000E+00 1.02407837495331E+01 5.91269269603528E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99629697446379E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62855202775283E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18251252307301E+01 1.18251252307301E+01 2.99629697446379E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.06739188439754E-06 0.00000000000000E+00 -6.54152179373839E-07 0.00000000000000E+00 -3.24846980696267E-05 0.00000000000000E+00 -6.54152179373839E-07 0.00000000000000E+00 4.17260446698088E-06 Total energy (etotal) [Ha]= -7.66758813626385E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.19954E-05 Relative = 4.17281E-07 --- Iteration: (129/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676196163707 -7.668E+01 1.305E-06 9.868E-02 1.767E-02 2.073E-02 ETOT 2 -76.675979442569 2.167E-04 3.323E-07 2.287E-02 1.951E-02 2.771E-03 ETOT 3 -76.675943442310 3.600E-05 1.903E-06 1.970E-03 3.293E-03 2.866E-03 ETOT 4 -76.675939568331 3.874E-06 1.606E-07 5.303E-04 1.476E-03 2.450E-03 ETOT 5 -76.675938936151 6.322E-07 3.697E-08 6.927E-05 2.699E-04 2.261E-03 ETOT 6 -76.675938881174 5.498E-08 3.353E-08 3.262E-05 1.866E-04 2.221E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.866E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51754176E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.60323537E-05 sigma(3 1)= -1.22909825E-07 sigma(3 3)= -1.19777587E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87734524 2 1.90363 0.88739315 3 1.20000 2.59149472 4 1.90363 0.88739315 5 1.20000 2.59149472 6 1.90363 0.90269604 7 1.20000 2.58708877 8 1.41465 4.66754046 9 1.50737 2.64267146 10 1.41465 4.66754046 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634628065489532 Compensation charge over fine fft grid = 1.634569286152542 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04117 0.00000 -0.00003 0.00014 0.00000 -0.00094 0.00222 0.04117 38.78797 0.00000 -0.00014 0.00004 0.00000 0.02006 -0.04164 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01297 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01324 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01308 0.00000 0.00000 -0.01297 0.00000 0.00000 19.63656 0.00000 0.00000 -0.00094 0.02006 0.00000 -0.01324 0.00018 0.00000 19.54794 0.03817 0.00222 -0.04164 0.00000 0.00018 -0.01308 0.00000 0.03817 19.58903 Atom # 10 0.64683 -1.86344 0.00204 0.00191 0.00084 -0.01449 -0.01359 -0.00600 -1.86344 5.43805 -0.00553 -0.00518 -0.00230 0.03952 0.03701 0.01645 0.00204 -0.00553 -0.36409 -0.00078 -0.00155 1.26443 0.00419 0.00833 0.00191 -0.00518 -0.00078 -0.36289 0.00032 0.00419 1.25811 -0.00184 0.00084 -0.00230 -0.00155 0.00032 -0.36220 0.00833 -0.00184 1.25440 -0.01449 0.03952 1.26443 0.00419 0.00833 -1.84940 -0.02162 -0.04288 -0.01359 0.03701 0.00419 1.25811 -0.00184 -0.02162 -1.81732 0.00997 -0.00600 0.01645 0.00833 -0.00184 1.25440 -0.04288 0.00997 -1.79828 Augmentation waves occupancies Rhoij: Atom # 1 1.18270 -0.00147 0.00000 0.03189 -0.04730 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 1.17958 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03189 -0.00000 0.00000 0.63767 0.23415 0.00000 -0.00060 -0.00036 -0.04730 0.00025 0.00000 0.23415 0.88419 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00481 0.03321 0.00122 -0.00252 0.01028 -0.00986 -0.00914 -0.00340 0.03321 0.00235 -0.02878 -0.02552 -0.01146 -0.00151 -0.00108 -0.00068 0.00122 -0.02878 1.87974 -0.02209 -0.01397 0.05195 0.00569 0.01356 -0.00252 -0.02552 -0.02209 1.80479 0.06905 0.00564 0.03543 0.00043 0.01028 -0.01146 -0.01397 0.06905 1.82183 0.01365 0.00042 0.03171 -0.00986 -0.00151 0.05195 0.00564 0.01365 0.00192 0.00040 0.00070 -0.00914 -0.00108 0.00569 0.03543 0.00042 0.00040 0.00104 0.00010 -0.00340 -0.00068 0.01356 0.00043 0.03171 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22700382660946E+00 0.00000000000000E+00 3.67742692007258E-01 8.49517581768251E+00 -3.20646302447232E+00 2.82604489512293E-01 1.18720820084538E+01 -2.94580337381764E+00 -1.19585959850392E-01 8.49517581768251E+00 3.20646302447232E+00 2.82604489512293E-01 1.18720820084538E+01 2.94580337381764E+00 -1.19585959850392E-01 1.35729642399008E+01 0.00000000000000E+00 -2.69644939024792E-01 1.69511706848809E+01 0.00000000000000E+00 -7.37353110510146E-01 7.37033072320669E+00 -2.13508300192910E+00 3.35895131820237E+00 6.35765814629905E+00 0.00000000000000E+00 2.58464776657171E+00 7.37033072320669E+00 2.13508300192910E+00 3.35895131820237E+00 Reduced coordinates (xred) 1.57548754546313E-01 1.57548754546313E-01 1.22726367560404E-02 6.85888923612780E-01 1.43613885582253E-01 9.43132880895470E-03 8.28714910933605E-01 3.30522471359066E-01 -3.99092919659525E-03 1.43613885582253E-01 6.85888923612780E-01 9.43132880895470E-03 3.30522471359066E-01 8.28714910933605E-01 -3.99092919659525E-03 6.62659149600325E-01 6.62659149600325E-01 -8.99883114384397E-03 8.27589917149535E-01 8.27589917149535E-01 -2.46076049447339E-02 5.40376183101529E-01 1.79292270006983E-01 1.12097916030666E-01 3.10393534250326E-01 3.10393534250326E-01 8.62571680440618E-02 1.79292270006983E-01 5.40376183101529E-01 1.12097916030666E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.22130E-03 7.75272E-04 (free atoms) 8.30556499788760E-04 -0.00000000000000E+00 3.29331671032481E-04 6.08197168722403E-04 7.35373956772717E-04 1.87634183575568E-04 -3.87387322593437E-05 -2.07571794391244E-04 -3.70363926798132E-04 6.08197168722403E-04 -7.35373956772717E-04 1.87634183575568E-04 -3.87387322593437E-05 2.07571794391244E-04 -3.70363926798132E-04 -3.43737956017124E-04 -0.00000000000000E+00 7.89801213928157E-04 -9.72355569475525E-04 -0.00000000000000E+00 -1.49175682753161E-03 1.38517341623371E-04 -6.51116356487989E-04 1.47969028908102E-03 -9.30414530468971E-04 -0.00000000000000E+00 -2.22129714914593E-03 1.38517341623371E-04 6.51116356487989E-04 1.47969028908102E-03 Reduced forces (fred) -8.50596696480332E-03 -8.50596696480332E-03 -9.86823921184866E-03 -1.88046774912625E-03 -1.05769750053532E-02 -5.62235330127424E-03 -8.30634018935818E-04 1.62410292066651E-03 1.10977477921433E-02 -1.05769750053532E-02 -1.88046774912625E-03 -5.62235330127424E-03 1.62410292066651E-03 -8.30634018935818E-04 1.10977477921433E-02 3.52031884546603E-03 3.52031884546603E-03 -2.36659513627003E-02 9.95817184514828E-03 9.95817184514828E-03 4.46996584745065E-02 -5.26863564226663E-03 2.43144411537970E-03 -4.43380914028789E-02 9.52864165382474E-03 9.52864165382474E-03 6.65599259240621E-02 2.43144411537970E-03 -5.26863564226663E-03 -4.43380914028789E-02 Scale of Primitive Cell (acell) [bohr] 1.18259657907831E+01 1.18259657907831E+01 2.99644403494840E+01 Real space primitive translations (rprimd) [bohr] 1.02412863748182E+01 -5.91298289539157E+00 0.00000000000000E+00 1.02412863748182E+01 5.91298289539157E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99644403494840E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62908633007492E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18257056166738E+01 1.18257056166738E+01 2.99644403494840E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.51754176039103E-05 0.00000000000000E+00 -1.22909824967590E-07 0.00000000000000E+00 -4.60323537052339E-05 0.00000000000000E+00 -1.22909824967590E-07 0.00000000000000E+00 -1.19777586929818E-05 Total energy (etotal) [Ha]= -7.66759388811737E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.75185E-05 Relative =-7.50151E-07 --- Iteration: (130/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676123908119 -7.668E+01 7.723E-07 7.580E-02 1.565E-02 1.630E-02 ETOT 2 -76.675976622128 1.473E-04 2.121E-07 1.955E-02 1.712E-02 2.315E-03 ETOT 3 -76.675946709079 2.991E-05 1.478E-06 1.286E-03 2.918E-03 1.884E-03 ETOT 4 -76.675945075916 1.633E-06 4.096E-07 4.928E-04 1.304E-03 1.385E-03 ETOT 5 -76.675944566609 5.093E-07 3.662E-08 6.697E-05 2.387E-04 1.582E-03 ETOT 6 -76.675944605053 -3.844E-08 4.689E-08 2.016E-05 1.766E-04 1.660E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.766E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11521227E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.89708375E-05 sigma(3 1)= 2.46440470E-07 sigma(3 3)= -8.36409607E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87674861 2 1.90363 0.88557924 3 1.20000 2.59039684 4 1.90363 0.88557924 5 1.20000 2.59039684 6 1.90363 0.90100918 7 1.20000 2.58525114 8 1.41465 4.66333330 9 1.50737 2.63490627 10 1.41465 4.66333330 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633093371377620 Compensation charge over fine fft grid = 1.633032586123920 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04134 0.00000 -0.00002 0.00014 0.00000 -0.00095 0.00222 0.04134 38.78660 0.00000 -0.00014 0.00003 0.00000 0.02023 -0.04149 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01272 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01299 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01283 0.00000 0.00000 -0.01272 0.00000 0.00000 19.62787 0.00000 0.00000 -0.00095 0.02023 0.00000 -0.01299 0.00018 0.00000 19.53966 0.03835 0.00222 -0.04149 0.00000 0.00018 -0.01283 0.00000 0.03835 19.58077 Atom # 10 0.64687 -1.86357 0.00203 0.00191 0.00084 -0.01440 -0.01356 -0.00599 -1.86357 5.43845 -0.00550 -0.00516 -0.00230 0.03930 0.03692 0.01642 0.00203 -0.00550 -0.36409 -0.00077 -0.00154 1.26449 0.00417 0.00832 0.00191 -0.00516 -0.00077 -0.36292 0.00032 0.00417 1.25825 -0.00184 0.00084 -0.00230 -0.00154 0.00032 -0.36223 0.00832 -0.00184 1.25455 -0.01440 0.03930 1.26449 0.00417 0.00832 -1.84982 -0.02151 -0.04283 -0.01356 0.03692 0.00417 1.25825 -0.00184 -0.02151 -1.81816 0.00998 -0.00599 0.01642 0.00832 -0.00184 1.25455 -0.04283 0.00998 -1.79918 Augmentation waves occupancies Rhoij: Atom # 1 1.18229 -0.00147 0.00000 0.03222 -0.04655 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17761 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03222 -0.00001 0.00000 0.63845 0.23526 0.00000 -0.00060 -0.00036 -0.04655 0.00025 0.00000 0.23526 0.88518 0.00000 -0.00037 -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 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00433 0.03301 0.00243 -0.00207 0.01085 -0.00973 -0.00909 -0.00336 0.03301 0.00234 -0.02865 -0.02548 -0.01145 -0.00150 -0.00107 -0.00067 0.00243 -0.02865 1.87621 -0.02310 -0.01531 0.05169 0.00564 0.01352 -0.00207 -0.02548 -0.02310 1.80345 0.06860 0.00558 0.03534 0.00043 0.01085 -0.01145 -0.01531 0.06860 1.82041 0.01361 0.00042 0.03164 -0.00973 -0.00150 0.05169 0.00558 0.01361 0.00190 0.00039 0.00069 -0.00909 -0.00107 0.00564 0.03534 0.00042 0.00039 0.00104 0.00010 -0.00336 -0.00067 0.01352 0.00043 0.03164 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22953724641497E+00 0.00000000000000E+00 3.68889442360881E-01 8.49590648359053E+00 -3.20264612470417E+00 2.80928608991864E-01 1.18724918901001E+01 -2.94662533710839E+00 -1.21162490973003E-01 8.49590648359053E+00 3.20264612470417E+00 2.80928608991864E-01 1.18724918901001E+01 2.94662533710839E+00 -1.21162490973003E-01 1.35724786689279E+01 0.00000000000000E+00 -2.66786717410416E-01 1.69512946826360E+01 0.00000000000000E+00 -7.39182795057662E-01 7.37179675415735E+00 -2.13853569663031E+00 3.36057908898441E+00 6.35352091710570E+00 0.00000000000000E+00 2.58602720248128E+00 7.37179675415735E+00 2.13853569663031E+00 3.36057908898441E+00 Reduced coordinates (xred) 1.57667083898739E-01 1.57667083898739E-01 1.23104888418918E-02 6.85578545570439E-01 1.43967422249614E-01 9.37508128242728E-03 8.28776266781047E-01 3.30461749130646E-01 -4.04340521006232E-03 1.43967422249614E-01 6.85578545570439E-01 9.37508128242728E-03 3.30461749130646E-01 8.28776266781047E-01 -4.04340521006232E-03 6.62612928642700E-01 6.62612928642700E-01 -8.90314151260771E-03 8.27567851674810E-01 8.27567851674810E-01 -2.46678286384071E-02 5.40721343690869E-01 1.79065801425607E-01 1.12148428842171E-01 3.10181007078244E-01 3.10181007078244E-01 8.63002714776272E-02 1.79065801425607E-01 5.40721343690869E-01 1.12148428842171E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.65963E-03 6.36894E-04 (free atoms) -1.54926666149078E-04 -0.00000000000000E+00 -2.10056925698917E-05 2.11834027351675E-04 -3.94058354542101E-04 1.94673973062818E-04 1.83403464348031E-04 -1.68757202107994E-04 -1.74698895010971E-04 2.11834027351675E-04 3.94058354542101E-04 1.94673973062818E-04 1.83403464348031E-04 1.68757202107994E-04 -1.74698895010971E-04 1.29221923604363E-04 -0.00000000000000E+00 4.11188865034013E-04 -6.07302077233130E-04 -0.00000000000000E+00 -1.00825071640876E-03 -9.08550594513989E-04 1.41031131883572E-03 6.78738594840802E-04 1.65963302540641E-03 -0.00000000000000E+00 -7.79359801840660E-04 -9.08550594513989E-04 -1.41031131883572E-03 6.78738594840802E-04 Reduced forces (fred) 1.58670226663381E-03 1.58670226663381E-03 6.29445208718506E-04 -4.49966613373633E-03 1.60612829308503E-04 -5.83349485854245E-03 -2.87624357641042E-03 -8.80458866402031E-04 5.23493248638172E-03 1.60612829308503E-04 -4.49966613373633E-03 -5.83349485854245E-03 -8.80458866402031E-04 -2.87624357641042E-03 5.23493248638172E-03 -1.32344369228553E-03 -1.32344369228553E-03 -1.23214628659775E-02 6.21976581842922E-03 6.21976581842922E-03 3.02126949882219E-02 1.76444730375026E-02 9.65612927681265E-04 -2.03387131880260E-02 -1.69973546107211E-02 -1.69973546107211E-02 2.33538737894105E-02 9.65612927681265E-04 1.76444730375026E-02 -2.03387131880260E-02 Scale of Primitive Cell (acell) [bohr] 1.18263676161875E+01 1.18263676161875E+01 2.99654584881775E+01 Real space primitive translations (rprimd) [bohr] 1.02416343556184E+01 -5.91318380809374E+00 0.00000000000000E+00 1.02416343556184E+01 5.91318380809374E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99654584881775E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62945627245190E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18261074332379E+01 1.18261074332379E+01 2.99654584881775E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.11521227164760E-05 0.00000000000000E+00 2.46440469995829E-07 0.00000000000000E+00 -3.89708375064697E-05 0.00000000000000E+00 2.46440469995829E-07 0.00000000000000E+00 -8.36409606986562E-06 Total energy (etotal) [Ha]= -7.66759446050532E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.72388E-06 Relative =-7.46503E-08 --- Iteration: (131/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675989873479 -7.668E+01 3.822E-07 1.260E-02 5.601E-03 6.509E-03 ETOT 2 -76.675957171436 3.270E-05 1.756E-07 1.154E-03 5.146E-03 1.820E-03 ETOT 3 -76.675954909957 2.261E-06 7.312E-08 1.430E-04 6.995E-04 1.203E-03 ETOT 4 -76.675954462985 4.470E-07 1.415E-08 2.296E-05 3.098E-04 1.142E-03 ETOT 5 -76.675954436481 2.650E-08 6.325E-09 9.328E-06 1.278E-04 1.145E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.278E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.77128680E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.83602280E-05 sigma(3 1)= 1.17277205E-07 sigma(3 3)= 2.25542006E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87812544 2 1.90363 0.88573216 3 1.20000 2.59159767 4 1.90363 0.88573216 5 1.20000 2.59159767 6 1.90363 0.90159772 7 1.20000 2.58561032 8 1.41465 4.66371960 9 1.50737 2.63594931 10 1.41465 4.66371960 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633370726230197 Compensation charge over fine fft grid = 1.633315232657712 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04158 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04158 38.78398 0.00000 -0.00015 0.00003 0.00000 0.02053 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01236 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01263 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01247 0.00000 0.00000 -0.01236 0.00000 0.00000 19.61559 0.00000 0.00000 -0.00097 0.02053 0.00000 -0.01263 0.00018 0.00000 19.52720 0.03831 0.00222 -0.04158 0.00000 0.00018 -0.01247 0.00000 0.03831 19.56840 Atom # 10 0.64694 -1.86379 0.00203 0.00191 0.00084 -0.01442 -0.01360 -0.00597 -1.86379 5.43917 -0.00550 -0.00518 -0.00229 0.03934 0.03704 0.01636 0.00203 -0.00550 -0.36422 -0.00078 -0.00154 1.26517 0.00420 0.00830 0.00191 -0.00518 -0.00078 -0.36304 0.00032 0.00420 1.25892 -0.00184 0.00084 -0.00229 -0.00154 0.00032 -0.36235 0.00830 -0.00184 1.25522 -0.01442 0.03934 1.26517 0.00420 0.00830 -1.85342 -0.02167 -0.04275 -0.01360 0.03704 0.00420 1.25892 -0.00184 -0.02167 -1.82168 0.00995 -0.00597 0.01636 0.00830 -0.00184 1.25522 -0.04275 0.00995 -1.80271 Augmentation waves occupancies Rhoij: Atom # 1 1.18271 -0.00147 0.00000 0.03259 -0.04668 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17875 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03259 -0.00001 0.00000 0.63828 0.23516 0.00000 -0.00060 -0.00036 -0.04668 0.00025 0.00000 0.23516 0.88564 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00449 0.03304 0.00216 -0.00199 0.01072 -0.00975 -0.00912 -0.00335 0.03304 0.00234 -0.02866 -0.02556 -0.01141 -0.00150 -0.00107 -0.00067 0.00216 -0.02866 1.87675 -0.02296 -0.01502 0.05173 0.00569 0.01350 -0.00199 -0.02556 -0.02296 1.80389 0.06870 0.00563 0.03537 0.00044 0.01072 -0.01141 -0.01502 0.06870 1.82017 0.01359 0.00043 0.03163 -0.00975 -0.00150 0.05173 0.00563 0.01359 0.00190 0.00040 0.00069 -0.00912 -0.00107 0.00569 0.03537 0.00043 0.00040 0.00104 0.00010 -0.00335 -0.00067 0.01350 0.00044 0.03163 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22965454509862E+00 0.00000000000000E+00 3.67338455392476E-01 8.49593580199767E+00 -3.20369339119995E+00 2.82031507357806E-01 1.18726054443122E+01 -2.94648654975898E+00 -1.19609326384279E-01 8.49593580199767E+00 3.20369339119995E+00 2.82031507357806E-01 1.18726054443122E+01 2.94648654975898E+00 -1.19609326384279E-01 1.35725140200240E+01 0.00000000000000E+00 -2.67296911173407E-01 1.69509896201465E+01 0.00000000000000E+00 -7.39833105066833E-01 7.36980138837257E+00 -2.13774846642934E+00 3.36090755159245E+00 6.35515297267085E+00 0.00000000000000E+00 2.58256035647342E+00 7.36980138837257E+00 2.13774846642934E+00 3.36090755159245E+00 Reduced coordinates (xred) 1.57676481288362E-01 1.57676481288362E-01 1.22590150808507E-02 6.85684493684401E-01 1.43883649783963E-01 9.41210605973817E-03 8.28789369968091E-01 3.30486722284703E-01 -3.99166630781586E-03 1.43883649783963E-01 6.85684493684401E-01 9.41210605973817E-03 3.30486722284703E-01 8.28789369968091E-01 -3.99166630781586E-03 6.62630081028993E-01 6.62630081028993E-01 -8.92037524804900E-03 8.27572224935482E-01 8.27572224935482E-01 -2.46901054305262E-02 5.40569948469821E-01 1.79039120850744E-01 1.12162001433517E-01 3.10267907848150E-01 3.10267907848150E-01 8.61865832244231E-02 1.79039120850744E-01 5.40569948469821E-01 1.12162001433517E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.14451E-03 4.66770E-04 (free atoms) -6.53121749258008E-05 -0.00000000000000E+00 -8.33994443175410E-05 2.94046200354905E-04 -2.72621834597332E-04 2.34471828928882E-04 1.16315983768423E-04 -8.70415969318509E-05 7.21791958410568E-05 2.94046200354905E-04 2.72621834597332E-04 2.34471828928882E-04 1.16315983768423E-04 8.70415969318509E-05 7.21791958410568E-05 -2.14036364306356E-05 -0.00000000000000E+00 1.37463952131065E-04 -5.96523241069891E-04 -0.00000000000000E+00 -7.58668729490515E-04 -6.40999614557685E-04 9.89461463890674E-04 4.38183847061374E-04 1.14451391329504E-03 -0.00000000000000E+00 -7.85065521985633E-04 -6.40999614557685E-04 -9.89461463890674E-04 4.38183847061374E-04 Reduced forces (fred) 6.68887841978235E-04 6.68887841978235E-04 2.49904440561880E-03 -4.62346904537360E-03 -1.39941806934089E-03 -7.02589228447279E-03 -1.70591902105687E-03 -6.76557062730714E-04 -2.16283234312532E-03 -1.39941806934089E-03 -4.62346904537360E-03 -7.02589228447279E-03 -6.76557062730714E-04 -1.70591902105687E-03 -2.16283234312532E-03 2.19203114868541E-04 2.19203114868541E-04 -4.11907445377469E-03 6.10923068880193E-03 6.10923068880193E-03 2.27333270583007E-02 1.24154621332399E-02 7.13999544539732E-04 -1.31300741940427E-02 -1.17214201249263E-02 -1.17214201249263E-02 2.35243006331369E-02 7.13999544539732E-04 1.24154621332399E-02 -1.31300741940427E-02 Scale of Primitive Cell (acell) [bohr] 1.18260922893234E+01 1.18260922893234E+01 2.99647608694341E+01 Real space primitive translations (rprimd) [bohr] 1.02413959225541E+01 -5.91304614466171E+00 0.00000000000000E+00 1.02413959225541E+01 5.91304614466171E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99647608694341E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62920278881716E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18258321124311E+01 1.18258321124311E+01 2.99647608694341E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.77128679704166E-07 0.00000000000000E+00 1.17277205304778E-07 0.00000000000000E+00 -2.83602280229571E-05 0.00000000000000E+00 1.17277205304778E-07 0.00000000000000E+00 2.25542005937931E-06 Total energy (etotal) [Ha]= -7.66759544364805E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.83143E-06 Relative =-1.28220E-07 --- Iteration: (132/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678102668864 -7.668E+01 2.220E-05 9.325E-01 3.915E-02 3.908E-02 ETOT 2 -76.675972999055 2.130E-03 4.153E-06 1.216E-01 3.686E-02 9.624E-03 ETOT 3 -76.675780167235 1.928E-04 1.351E-05 2.630E-02 1.208E-02 4.841E-03 ETOT 4 -76.675728938026 5.123E-05 2.261E-06 2.834E-03 3.821E-03 4.770E-03 ETOT 5 -76.675729124912 -1.869E-07 5.209E-07 6.595E-04 9.870E-04 5.477E-03 ETOT 6 -76.675729089519 3.539E-08 5.214E-07 2.807E-04 5.338E-04 5.550E-03 ETOT 7 -76.675731278939 -2.189E-06 2.187E-07 8.570E-05 3.314E-04 5.545E-03 ETOT 8 -76.675734864072 -3.585E-06 1.339E-07 4.167E-05 2.199E-04 5.496E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.199E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.32113971E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.68246170E-05 sigma(3 1)= 9.06905436E-07 sigma(3 3)= -2.18591187E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87486523 2 1.90363 0.88606851 3 1.20000 2.58258026 4 1.90363 0.88606851 5 1.20000 2.58258026 6 1.90363 0.89865900 7 1.20000 2.58464727 8 1.41465 4.65700683 9 1.50737 2.62777102 10 1.41465 4.65700683 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.630968888866504 Compensation charge over fine fft grid = 1.630982323770314 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04115 0.00000 -0.00002 0.00014 0.00000 -0.00087 0.00221 0.04115 38.79056 0.00000 -0.00014 0.00001 0.00000 0.01861 -0.04117 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01298 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07301 -0.00003 0.00000 -0.01323 0.00018 0.00014 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01309 0.00000 0.00000 -0.01298 0.00000 0.00000 19.63799 0.00000 0.00000 -0.00087 0.01861 0.00000 -0.01323 0.00018 0.00000 19.55083 0.03847 0.00221 -0.04117 0.00000 0.00018 -0.01309 0.00000 0.03847 19.59121 Atom # 10 0.64684 -1.86345 0.00203 0.00186 0.00086 -0.01440 -0.01323 -0.00613 -1.86345 5.43805 -0.00550 -0.00504 -0.00235 0.03932 0.03602 0.01681 0.00203 -0.00550 -0.36398 -0.00073 -0.00157 1.26389 0.00392 0.00844 0.00186 -0.00504 -0.00073 -0.36281 0.00034 0.00392 1.25771 -0.00191 0.00086 -0.00235 -0.00157 0.00034 -0.36213 0.00844 -0.00191 1.25404 -0.01440 0.03932 1.26389 0.00392 0.00844 -1.84678 -0.02028 -0.04349 -0.01323 0.03602 0.00392 1.25771 -0.00191 -0.02028 -1.81539 0.01033 -0.00613 0.01681 0.00844 -0.00191 1.25404 -0.04349 0.01033 -1.79651 Augmentation waves occupancies Rhoij: Atom # 1 1.18062 -0.00146 0.00000 0.03000 -0.04530 0.00000 -0.00005 0.00022 -0.00146 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17094 0.00000 0.00000 -0.00166 0.00000 0.00000 0.03000 -0.00001 0.00000 0.63974 0.23497 0.00000 -0.00061 -0.00037 -0.04530 0.00024 0.00000 0.23497 0.88192 0.00000 -0.00037 -0.00115 0.00000 0.00000 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00061 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00368 0.03287 0.00429 -0.00263 0.01156 -0.00964 -0.00891 -0.00342 0.03287 0.00232 -0.02870 -0.02486 -0.01176 -0.00149 -0.00104 -0.00069 0.00429 -0.02870 1.87272 -0.02368 -0.01728 0.05146 0.00523 0.01366 -0.00263 -0.02486 -0.02368 1.79965 0.06846 0.00516 0.03509 0.00030 0.01156 -0.01176 -0.01728 0.06846 1.82219 0.01376 0.00030 0.03173 -0.00964 -0.00149 0.05146 0.00516 0.01376 0.00189 0.00037 0.00070 -0.00891 -0.00104 0.00523 0.03509 0.00030 0.00037 0.00102 0.00009 -0.00342 -0.00069 0.01366 0.00030 0.03173 0.00070 0.00009 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22930786779065E+00 -1.11022302462516E-15 3.75581797096474E-01 8.49558907898204E+00 -3.19285592511495E+00 2.69229730025878E-01 1.18725228324170E+01 -2.94728839509320E+00 -1.34747160886930E-01 8.49558907898204E+00 3.19285592511494E+00 2.69229730025878E-01 1.18725228324170E+01 2.94728839509320E+00 -1.34747160886931E-01 1.35758708107320E+01 0.00000000000000E+00 -2.54286683452966E-01 1.69563921832628E+01 8.88178419700125E-16 -7.30217263033819E-01 7.38293756043137E+00 -2.14494169801775E+00 3.35784451187726E+00 6.34005539683777E+00 1.11022302462516E-15 2.61545762265519E+00 7.38293756043138E+00 2.14494169801775E+00 3.35784451187726E+00 Reduced coordinates (xred) 1.57628670477088E-01 1.57628670477088E-01 1.25316608478258E-02 6.84617020398082E-01 1.44754762203611E-01 8.98311817270895E-03 8.28690767426231E-01 3.30350157688855E-01 -4.49597326999501E-03 1.44754762203611E-01 6.84617020398082E-01 8.98311817270895E-03 3.30350157688855E-01 8.28690767426231E-01 -4.49597326999502E-03 6.62664123110828E-01 6.62664123110828E-01 -8.48452853622319E-03 8.27673812891807E-01 8.27673812891807E-01 -2.43644264879454E-02 5.41713384146452E-01 1.79037116896574E-01 1.12037827519555E-01 3.09470184903228E-01 3.09470184903228E-01 8.72673493293837E-02 1.79037116896574E-01 5.41713384146453E-01 1.12037827519555E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.49592E-03 1.99052E-03 (free atoms) -1.25788939416205E-03 -0.00000000000000E+00 -2.46403882121191E-04 3.06001860559856E-04 -1.79161285690520E-03 5.32406408138802E-04 7.16774374225314E-04 -1.90790437135591E-04 1.43471779000657E-04 3.06001860559856E-04 1.79161285690520E-03 5.32406408138802E-04 7.16774374225314E-04 1.90790437135591E-04 1.43471779000657E-04 4.96937916243210E-04 -0.00000000000000E+00 -2.98171145417571E-04 -1.37553332247998E-03 -0.00000000000000E+00 -1.55298350027902E-03 -2.70249376229695E-03 5.31060267692695E-03 9.39575928720263E-04 5.49591985542238E-03 -0.00000000000000E+00 -1.13334970390166E-03 -2.70249376229695E-03 -5.31060267692695E-03 9.39575928720263E-04 Reduced forces (fred) 1.28850674978204E-02 1.28850674978204E-02 7.38488010347652E-03 -1.37304655022216E-02 7.46146499061632E-03 -1.59565565955403E-02 -8.47058219983996E-03 -6.21383478541262E-03 -4.29993990772930E-03 7.46146499061632E-03 -1.37304655022216E-02 -1.59565565955403E-02 -6.21383478541262E-03 -8.47058219983996E-03 -4.29993990772930E-03 -5.09033514610832E-03 -5.09033514610832E-03 8.93637770748275E-03 1.40901416196950E-02 1.40901416196950E-02 4.65438971720305E-02 5.90907231584365E-02 -3.72525986532788E-03 -2.81596845065088E-02 -5.62969197676579E-02 -5.62969197676579E-02 3.39672070365671E-02 -3.72525986532788E-03 5.90907231584365E-02 -2.81596845065088E-02 Scale of Primitive Cell (acell) [bohr] 1.18284094753844E+01 1.18284094753844E+01 2.99706321178996E+01 Real space primitive translations (rprimd) [bohr] 1.02434026056829E+01 -5.91420473769219E+00 0.00000000000000E+00 1.02434026056829E+01 5.91420473769219E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99706321178996E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63133650782634E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18281492475134E+01 1.18281492475134E+01 2.99706321178996E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.32113971208989E-05 0.00000000000000E+00 9.06905436301364E-07 0.00000000000000E+00 -4.68246169972359E-05 0.00000000000000E+00 9.06905436301364E-07 0.00000000000000E+00 -2.18591186829330E-05 Total energy (etotal) [Ha]= -7.66757348640715E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.19572E-04 Relative = 2.86365E-06 --- Iteration: (133/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681048287038 -7.668E+01 1.110E-03 1.915E+00 5.999E-02 6.108E-02 ETOT 2 -76.676282003337 4.766E-03 5.140E-05 1.528E-01 5.362E-02 1.240E-02 ETOT 3 -76.675968176849 3.138E-04 9.234E-06 2.152E-02 7.817E-03 5.975E-03 ETOT 4 -76.675909279853 5.890E-05 2.659E-06 2.977E-03 3.688E-03 2.287E-03 ETOT 5 -76.675905716107 3.564E-06 9.001E-07 1.405E-03 1.521E-03 1.412E-03 ETOT 6 -76.675904134455 1.582E-06 6.716E-07 5.519E-04 4.716E-04 1.045E-03 ETOT 7 -76.675908754660 -4.620E-06 4.377E-07 1.852E-04 5.191E-04 5.463E-04 ETOT 8 -76.675916622677 -7.868E-06 1.897E-07 1.098E-04 3.017E-04 3.891E-04 ETOT 9 -76.675928225728 -1.160E-05 1.631E-07 5.758E-05 3.297E-04 4.244E-04 At SCF step 9, forces are converged : for the second time, max diff in force= 3.297E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.05254097E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.21953728E-06 sigma(3 1)= -1.74260256E-07 sigma(3 3)= 2.26541275E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87922206 2 1.90363 0.88705620 3 1.20000 2.59388050 4 1.90363 0.88705620 5 1.20000 2.59388050 6 1.90363 0.90281608 7 1.20000 2.58643864 8 1.41465 4.66662732 9 1.50737 2.64320180 10 1.41465 4.66662732 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633864848245671 Compensation charge over fine fft grid = 1.633837546291098 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33790 0.04203 0.00000 -0.00003 0.00014 0.00000 -0.00102 0.00223 0.04203 38.77876 0.00000 -0.00015 0.00003 0.00000 0.02158 -0.04168 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01172 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01200 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01183 0.00000 0.00000 -0.01172 0.00000 0.00000 19.59319 0.00000 0.00000 -0.00102 0.02158 0.00000 -0.01200 0.00018 0.00000 19.50431 0.03829 0.00223 -0.04168 0.00000 0.00018 -0.01183 0.00000 0.03829 19.54596 Atom # 10 0.64706 -1.86417 0.00203 0.00194 0.00083 -0.01439 -0.01377 -0.00588 -1.86417 5.44045 -0.00549 -0.00525 -0.00225 0.03925 0.03751 0.01611 0.00203 -0.00549 -0.36443 -0.00080 -0.00153 1.26633 0.00433 0.00822 0.00194 -0.00525 -0.00080 -0.36326 0.00032 0.00433 1.26008 -0.00180 0.00083 -0.00225 -0.00153 0.00032 -0.36256 0.00822 -0.00180 1.25637 -0.01439 0.03925 1.26633 0.00433 0.00822 -1.85951 -0.02233 -0.04232 -0.01377 0.03751 0.00433 1.26008 -0.00180 -0.02233 -1.82780 0.00977 -0.00588 0.01611 0.00822 -0.00180 1.25637 -0.04232 0.00977 -1.80878 Augmentation waves occupancies Rhoij: Atom # 1 1.18370 -0.00148 0.00000 0.03401 -0.04707 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18186 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03401 -0.00001 0.00000 0.63771 0.23560 0.00000 -0.00060 -0.00036 -0.04707 0.00025 0.00000 0.23560 0.88787 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00470 0.03304 0.00158 -0.00146 0.01054 -0.00976 -0.00920 -0.00330 0.03304 0.00234 -0.02859 -0.02589 -0.01121 -0.00150 -0.00109 -0.00066 0.00158 -0.02859 1.87730 -0.02295 -0.01447 0.05176 0.00590 0.01339 -0.00146 -0.02589 -0.02295 1.80542 0.06859 0.00585 0.03547 0.00050 0.01054 -0.01121 -0.01447 0.06859 1.81851 0.01348 0.00049 0.03155 -0.00976 -0.00150 0.05176 0.00585 0.01348 0.00190 0.00041 0.00069 -0.00920 -0.00109 0.00590 0.03547 0.00049 0.00041 0.00105 0.00010 -0.00330 -0.00066 0.01339 0.00050 0.03155 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23103331259866E+00 5.55111512312578E-16 3.62963723080128E-01 8.49650521187878E+00 -3.20749885112505E+00 2.87596593043440E-01 1.18728724239664E+01 -2.94635090441656E+00 -1.12547442907100E-01 8.49650521187877E+00 3.20749885112505E+00 2.87596593043440E-01 1.18728724239664E+01 2.94635090441656E+00 -1.12547442907101E-01 1.35709199571023E+01 1.33226762955019E-15 -2.71791951699115E-01 1.69485287440856E+01 0.00000000000000E+00 -7.45150021079154E-01 7.36328102037934E+00 -2.13550102328512E+00 3.36299798397997E+00 6.36097214946815E+00 4.44089209850063E-16 2.56653871483781E+00 7.36328102037936E+00 2.13550102328511E+00 3.36299798397997E+00 Reduced coordinates (xred) 1.57757369538966E-01 1.57757369538966E-01 1.21140615757422E-02 6.86093115507542E-01 1.43602020889592E-01 9.59865302112519E-03 8.28862256708004E-01 3.30539669092770E-01 -3.75631658723085E-03 1.43602020889592E-01 6.86093115507541E-01 9.59865302112520E-03 3.30539669092770E-01 8.28862256708004E-01 -3.75631658723086E-03 6.62609273110349E-01 6.62609273110349E-01 -9.07116670154771E-03 8.27523288539556E-01 8.27523288539556E-01 -2.48696843913675E-02 5.40108048980893E-01 1.78926224309826E-01 1.12241422672526E-01 3.10578733465187E-01 3.10578733465187E-01 8.56592713019089E-02 1.78926224309828E-01 5.40108048980893E-01 1.12241422672526E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.24404E-04 1.54215E-04 (free atoms) 1.57283106677210E-04 -0.00000000000000E+00 -2.08626852255493E-05 6.33817455343602E-05 1.66379939418451E-04 1.69511759393722E-04 -8.46157596728040E-05 -6.01880873116326E-05 -2.21604047930747E-05 6.33817455343602E-05 -1.66379939418451E-04 1.69511759393722E-04 -8.46157596728040E-05 6.01880873116326E-05 -2.21604047930747E-05 -1.17134691863604E-04 -0.00000000000000E+00 2.68668088587226E-04 -5.96224900314661E-05 -0.00000000000000E+00 -1.52085341229881E-04 1.21537190341014E-05 -4.24404132692836E-04 -1.87192984126413E-04 3.76346654265449E-05 -0.00000000000000E+00 -1.60368030802643E-05 1.21537190341014E-05 4.24404132692836E-04 -1.87192984126413E-04 Reduced forces (fred) -1.61065996050838E-03 -1.61065996050838E-03 6.25091581016681E-04 3.34665909048556E-04 -1.63278929834344E-03 -5.07894226149650E-03 5.10644614447589E-04 1.22237324121679E-03 6.63974091461087E-04 -1.63278929834344E-03 3.34665909048556E-04 -5.07894226149650E-03 1.22237324121679E-03 5.10644614447589E-04 6.63974091461087E-04 1.19951952982711E-03 1.19951952982711E-03 -8.04988228735054E-03 6.10564983540010E-04 6.10564983540010E-04 4.55680874111184E-03 -2.63376561790749E-03 2.38484494189782E-03 5.60871034278519E-03 -3.85398343218561E-04 -3.85398343218561E-04 4.80497619722470E-04 2.38484494189782E-03 -2.63376561790749E-03 5.60871034278519E-03 Scale of Primitive Cell (acell) [bohr] 1.18250746710743E+01 1.18250746710743E+01 2.99621824448163E+01 Real space primitive translations (rprimd) [bohr] 1.02405146651504E+01 -5.91253733553716E+00 0.00000000000000E+00 1.02405146651504E+01 5.91253733553716E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99621824448163E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62826600637456E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18248145165698E+01 1.18248145165698E+01 2.99621824448163E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.05254096610033E-05 0.00000000000000E+00 -1.74260256172140E-07 0.00000000000000E+00 -9.21953728090240E-06 0.00000000000000E+00 -1.74260256172140E-07 0.00000000000000E+00 2.26541275122357E-05 Total energy (etotal) [Ha]= -7.66759282257284E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.93362E-04 Relative =-2.52181E-06 --- Iteration: (134/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675999210279 -7.668E+01 1.910E-05 1.950E-02 7.250E-03 7.238E-03 ETOT 2 -76.675959373958 3.984E-05 1.449E-06 1.963E-03 6.312E-03 1.734E-03 ETOT 3 -76.675956686409 2.688E-06 5.709E-06 3.810E-04 1.243E-03 8.284E-04 ETOT 4 -76.675956233120 4.533E-07 5.248E-07 7.246E-05 5.265E-04 7.366E-04 ETOT 5 -76.675956279564 -4.644E-08 1.711E-06 8.464E-06 1.328E-04 7.516E-04 ETOT 6 -76.675956373038 -9.347E-08 1.996E-07 4.092E-06 5.039E-05 7.530E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 5.039E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75190243E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.37628327E-05 sigma(3 1)= -3.20140513E-07 sigma(3 3)= 2.10548531E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87996164 2 1.90363 0.88708668 3 1.20000 2.59437071 4 1.90363 0.88708668 5 1.20000 2.59437071 6 1.90363 0.90242471 7 1.20000 2.58749170 8 1.41465 4.66527285 9 1.50737 2.64364888 10 1.41465 4.66527285 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633816133598898 Compensation charge over fine fft grid = 1.633752601322833 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04150 0.00000 -0.00003 0.00014 0.00000 -0.00104 0.00223 0.04150 38.78337 0.00000 -0.00015 0.00003 0.00000 0.02190 -0.04184 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01250 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01278 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01261 0.00000 0.00000 -0.01250 0.00000 0.00000 19.61930 0.00000 0.00000 -0.00104 0.02190 0.00000 -0.01278 0.00018 0.00000 19.53029 0.03826 0.00223 -0.04184 0.00000 0.00018 -0.01261 0.00000 0.03826 19.57205 Atom # 10 0.64689 -1.86363 0.00203 0.00194 0.00082 -0.01439 -0.01381 -0.00584 -1.86363 5.43864 -0.00549 -0.00526 -0.00224 0.03924 0.03760 0.01602 0.00203 -0.00549 -0.36412 -0.00081 -0.00152 1.26465 0.00437 0.00819 0.00194 -0.00526 -0.00081 -0.36295 0.00031 0.00437 1.25841 -0.00180 0.00082 -0.00224 -0.00152 0.00031 -0.36225 0.00819 -0.00180 1.25470 -0.01439 0.03924 1.26465 0.00437 0.00819 -1.85067 -0.02253 -0.04218 -0.01381 0.03760 0.00437 1.25841 -0.00180 -0.02253 -1.81897 0.00974 -0.00584 0.01602 0.00819 -0.00180 1.25470 -0.04218 0.00974 -1.79994 Augmentation waves occupancies Rhoij: Atom # 1 1.18372 -0.00148 0.00000 0.03446 -0.04730 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18249 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03446 -0.00001 0.00000 0.63736 0.23555 0.00000 -0.00060 -0.00036 -0.04730 0.00025 0.00000 0.23555 0.88819 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00468 0.03302 0.00145 -0.00135 0.01045 -0.00976 -0.00921 -0.00328 0.03302 0.00234 -0.02858 -0.02596 -0.01114 -0.00150 -0.00109 -0.00066 0.00145 -0.02858 1.87730 -0.02294 -0.01429 0.05176 0.00597 0.01335 -0.00135 -0.02596 -0.02294 1.80567 0.06864 0.00592 0.03549 0.00051 0.01045 -0.01114 -0.01429 0.06864 1.81777 0.01344 0.00050 0.03151 -0.00976 -0.00150 0.05176 0.00592 0.01344 0.00190 0.00041 0.00068 -0.00921 -0.00109 0.00597 0.03549 0.00050 0.00041 0.00105 0.00010 -0.00328 -0.00066 0.01335 0.00051 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23198195247400E+00 0.00000000000000E+00 3.60535523713681E-01 8.49674032663227E+00 -3.20792574338883E+00 2.88509609000690E-01 1.18731555631221E+01 -2.94631238712362E+00 -1.10710942431325E-01 8.49674032663227E+00 3.20792574338883E+00 2.88509609000690E-01 1.18731555631221E+01 2.94631238712362E+00 -1.10710942431325E-01 1.35709918705272E+01 0.00000000000000E+00 -2.70941757561576E-01 1.69482836110239E+01 0.00000000000000E+00 -7.46268534753909E-01 7.36053571056909E+00 -2.13519654949410E+00 3.36369452731829E+00 6.36226699381279E+00 0.00000000000000E+00 2.56211892186358E+00 7.36053571056909E+00 2.13519654949410E+00 3.36369452731829E+00 Reduced coordinates (xred) 1.57807623507924E-01 1.57807623507924E-01 1.20333195677953E-02 6.86157809683527E-01 1.43580981081312E-01 9.62936547201946E-03 8.28893497924936E-01 3.30564995660977E-01 -3.69511480090905E-03 1.43580981081312E-01 6.86157809683527E-01 9.62936547201946E-03 3.30564995660977E-01 8.28893497924936E-01 -3.69511480090905E-03 6.62629311433470E-01 6.62629311433470E-01 -9.04301667534917E-03 8.27531959807717E-01 8.27531959807717E-01 -2.49076364780511E-02 5.39961726801462E-01 1.78822391000297E-01 1.12267470230782E-01 3.10649703241057E-01 3.10649703241057E-01 8.55138917793961E-02 1.78822391000297E-01 5.39961726801462E-01 1.12267470230782E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.53048E-04 3.24502E-04 (free atoms) 1.69637858639251E-04 -0.00000000000000E+00 2.26858052063582E-04 1.45002559506538E-05 2.28391021802079E-04 3.75118248502606E-04 -1.28686035908127E-04 -1.60920873849606E-05 -4.41944535694280E-04 1.45002559506538E-05 -2.28391021802079E-04 3.75118248502606E-04 -1.28686035908127E-04 1.60920873849606E-05 -4.41944535694280E-04 -1.14143754295635E-04 -0.00000000000000E+00 7.53047685568204E-04 2.07228633979728E-05 -0.00000000000000E+00 -6.76297682716709E-04 1.78387339676747E-04 -7.27312611138491E-04 -1.54403649640517E-04 -2.04620087180135E-04 -0.00000000000000E+00 1.38851818749306E-04 1.78387339676747E-04 7.27312611138491E-04 -1.54403649640517E-04 Reduced forces (fred) -1.73713565096196E-03 -1.73713565096196E-03 -6.79699281221650E-03 1.20185038285507E-03 -1.49882314308686E-03 -1.12390810712280E-02 1.22263567507337E-03 1.41292106385441E-03 1.32412925403700E-02 -1.49882314308686E-03 1.20185038285507E-03 -1.12390810712280E-02 1.41292106385441E-03 1.22263567507337E-03 1.32412925403700E-02 1.16886163567565E-03 1.16886163567565E-03 -2.25623893862441E-02 -2.12207493583062E-04 -2.12207493583062E-04 2.02628491540420E-02 -6.12688831717463E-03 2.47342310700913E-03 4.62615493362542E-03 2.09536274033886E-03 2.09536274033886E-03 -4.16019976111630E-03 2.47342310700913E-03 -6.12688831717463E-03 4.62615493362542E-03 Scale of Primitive Cell (acell) [bohr] 1.18247797336023E+01 1.18247797336023E+01 2.99614351370323E+01 Real space primitive translations (rprimd) [bohr] 1.02402592492996E+01 -5.91238986680113E+00 0.00000000000000E+00 1.02402592492996E+01 5.91238986680113E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99614351370323E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62799452777248E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18245195855865E+01 1.18245195855865E+01 2.99614351370323E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.75190243387374E-06 0.00000000000000E+00 -3.20140512699661E-07 0.00000000000000E+00 -3.37628327196874E-05 0.00000000000000E+00 -3.20140512699661E-07 0.00000000000000E+00 2.10548531482609E-07 Total energy (etotal) [Ha]= -7.66759563730376E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.81473E-05 Relative =-3.67094E-07 --- Iteration: (135/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675976357260 -7.668E+01 1.022E-07 5.830E-03 3.045E-03 3.720E-03 ETOT 2 -76.675963336992 1.302E-05 1.174E-08 9.520E-04 3.264E-03 1.323E-03 ETOT 3 -76.675961869245 1.468E-06 9.755E-08 1.564E-04 1.040E-03 9.259E-04 ETOT 4 -76.675961547201 3.220E-07 1.379E-08 2.401E-05 3.136E-04 8.281E-04 ETOT 5 -76.675961541694 5.507E-09 2.553E-09 3.922E-06 8.172E-05 7.980E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.172E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.35128885E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78851456E-05 sigma(3 1)= -2.75386298E-07 sigma(3 3)= -4.23816381E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87974583 2 1.90363 0.88682012 3 1.20000 2.59377866 4 1.90363 0.88682012 5 1.20000 2.59377866 6 1.90363 0.90217931 7 1.20000 2.58859253 8 1.41465 4.66459705 9 1.50737 2.64257916 10 1.41465 4.66459705 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633612528918367 Compensation charge over fine fft grid = 1.633574078097812 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04140 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00223 0.04140 38.78447 0.00000 -0.00015 0.00003 0.00000 0.02175 -0.04181 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01264 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01292 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01275 0.00000 0.00000 -0.01264 0.00000 0.00000 19.62422 0.00000 0.00000 -0.00103 0.02175 0.00000 -0.01292 0.00018 0.00000 19.53531 0.03828 0.00223 -0.04181 0.00000 0.00018 -0.01275 0.00000 0.03828 19.57702 Atom # 10 0.64687 -1.86354 0.00202 0.00194 0.00082 -0.01439 -0.01378 -0.00585 -1.86354 5.43837 -0.00549 -0.00525 -0.00225 0.03924 0.03752 0.01605 0.00202 -0.00549 -0.36407 -0.00081 -0.00152 1.26439 0.00435 0.00820 0.00194 -0.00525 -0.00081 -0.36290 0.00032 0.00435 1.25815 -0.00180 0.00082 -0.00225 -0.00152 0.00032 -0.36220 0.00820 -0.00180 1.25443 -0.01439 0.03924 1.26439 0.00435 0.00820 -1.84926 -0.02244 -0.04222 -0.01378 0.03752 0.00435 1.25815 -0.00180 -0.02244 -1.81758 0.00977 -0.00585 0.01605 0.00820 -0.00180 1.25443 -0.04222 0.00977 -1.79856 Augmentation waves occupancies Rhoij: Atom # 1 1.18351 -0.00148 0.00000 0.03424 -0.04722 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18183 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03424 -0.00001 0.00000 0.63746 0.23554 0.00000 -0.00060 -0.00036 -0.04722 0.00025 0.00000 0.23554 0.88791 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00459 0.03300 0.00162 -0.00140 0.01052 -0.00975 -0.00920 -0.00328 0.03300 0.00234 -0.02859 -0.02591 -0.01117 -0.00150 -0.00109 -0.00066 0.00162 -0.02859 1.87696 -0.02301 -0.01445 0.05174 0.00593 0.01336 -0.00140 -0.02591 -0.02301 1.80534 0.06866 0.00588 0.03546 0.00050 0.01052 -0.01117 -0.01445 0.06866 1.81789 0.01345 0.00049 0.03151 -0.00975 -0.00150 0.05174 0.00588 0.01345 0.00190 0.00041 0.00068 -0.00920 -0.00109 0.00593 0.03546 0.00049 0.00041 0.00105 0.00010 -0.00328 -0.00066 0.01336 0.00050 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23210247221670E+00 -1.11022302462516E-16 3.60962061245680E-01 8.49671016000462E+00 -3.20696746315015E+00 2.87430557379683E-01 1.18731794151905E+01 -2.94639271057117E+00 -1.11851575765974E-01 8.49671016000461E+00 3.20696746315015E+00 2.87430557379683E-01 1.18731794151905E+01 2.94639271057117E+00 -1.11851575765974E-01 1.35713012987506E+01 -1.77635683940025E-15 -2.69581019518769E-01 1.69487149456839E+01 0.00000000000000E+00 -7.45576278696549E-01 7.36139131610113E+00 -2.13584937104757E+00 3.36352625087653E+00 6.36109214510424E+00 -2.22044604925031E-16 2.56454556883216E+00 7.36139131610114E+00 2.13584937104756E+00 3.36352625087653E+00 Reduced coordinates (xred) 1.57811221191311E-01 1.57811221191311E-01 1.20473812015448E-02 6.86065354620027E-01 1.43658466320168E-01 9.59321176795002E-03 8.28889443506199E-01 3.30554577245828E-01 -3.73313075228981E-03 1.43658466320168E-01 6.86065354620026E-01 9.59321176795003E-03 3.30554577245827E-01 8.28889443506199E-01 -3.73313075228982E-03 6.62634817281085E-01 6.62634817281084E-01 -8.99746997131982E-03 8.27541028229646E-01 8.27541028229646E-01 -2.48841709660258E-02 5.40050885137447E-01 1.78806368459642E-01 1.12260226977517E-01 3.10587838151330E-01 3.10587838151330E-01 8.55936437470226E-02 1.78806368459643E-01 5.40050885137447E-01 1.12260226977517E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.97999E-04 2.95102E-04 (free atoms) 8.54692425136621E-05 -0.00000000000000E+00 2.84518481036564E-04 -2.28410155756157E-05 1.27495896549473E-04 4.00289182726284E-04 -8.95632734238190E-05 -3.15517120945369E-05 -5.42205186019135E-04 -2.28410155756157E-05 -1.27495896549473E-04 4.00289182726284E-04 -8.95632734238190E-05 3.15517120945369E-05 -5.42205186019135E-04 -5.00003195148136E-05 -0.00000000000000E+00 7.97999444086383E-04 -2.04563163024970E-05 -0.00000000000000E+00 -7.53856291655603E-04 5.85519940066937E-05 -3.86952201181790E-04 -9.72753597803812E-05 9.26919832891305E-05 -0.00000000000000E+00 1.49721092679120E-04 5.85519940066937E-05 3.86952201181790E-04 -9.72753597803812E-05 Reduced forces (fred) -8.75239884532704E-04 -8.75239884532704E-04 -8.52470554881076E-03 9.87717681128899E-04 -5.19915060044103E-04 -1.19934121842762E-02 7.30615703769014E-04 1.10371315616686E-03 1.62454809297864E-02 -5.19915060044103E-04 9.87717681128899E-04 -1.19934121842762E-02 1.10371315616686E-03 7.30615703769014E-04 1.62454809297864E-02 5.12023654260753E-04 5.12023654260753E-04 -2.39095550635843E-02 2.09481017872599E-04 2.09481017872599E-04 2.25869436989457E-02 -2.88744171413948E-03 1.68824913991288E-03 2.91455161809265E-03 -9.49203694394716E-04 -9.49203694394716E-04 -4.48592381375636E-03 1.68824913991288E-03 -2.88744171413948E-03 2.91455161809265E-03 Scale of Primitive Cell (acell) [bohr] 1.18249510923513E+01 1.18249510923513E+01 2.99618693230520E+01 Real space primitive translations (rprimd) [bohr] 1.02404076459763E+01 -5.91247554617567E+00 0.00000000000000E+00 1.02404076459763E+01 5.91247554617567E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99618693230520E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62815225526353E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18246909405656E+01 1.18246909405656E+01 2.99618693230520E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.35128884504310E-06 0.00000000000000E+00 -2.75386298460120E-07 0.00000000000000E+00 -3.78851456416897E-05 0.00000000000000E+00 -2.75386298460120E-07 0.00000000000000E+00 -4.23816381004466E-06 Total energy (etotal) [Ha]= -7.66759615416943E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.16866E-06 Relative =-6.74091E-08 --- Iteration: (136/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.687880756869 -7.669E+01 1.393E-04 4.980E+00 9.192E-02 9.197E-02 ETOT 2 -76.676570074032 1.131E-02 2.371E-05 6.224E-01 8.611E-02 2.202E-02 ETOT 3 -76.675581517982 9.886E-04 7.066E-05 1.415E-01 2.739E-02 1.018E-02 ETOT 4 -76.675301546478 2.800E-04 1.348E-05 1.415E-02 8.756E-03 7.939E-03 ETOT 5 -76.675297640725 3.906E-06 3.731E-06 3.538E-03 2.303E-03 9.152E-03 ETOT 6 -76.675289589213 8.052E-06 3.744E-06 1.429E-03 1.201E-03 9.282E-03 ETOT 7 -76.675292243464 -2.654E-06 1.930E-06 4.309E-04 7.284E-04 9.259E-03 ETOT 8 -76.675301009277 -8.766E-06 1.308E-06 2.090E-04 4.744E-04 9.156E-03 ETOT 9 -76.675312160919 -1.115E-05 1.325E-06 1.150E-04 4.628E-04 9.158E-03 At SCF step 9, forces are converged : for the second time, max diff in force= 4.628E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.61845866E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.56814486E-05 sigma(3 1)= 1.63944432E-06 sigma(3 3)= -3.62094271E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87200402 2 1.90363 0.88579189 3 1.20000 2.57391957 4 1.90363 0.88579189 5 1.20000 2.57391957 6 1.90363 0.89815940 7 1.20000 2.58630520 8 1.41465 4.65998719 9 1.50737 2.61961451 10 1.41465 4.65998719 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.628728481475701 Compensation charge over fine fft grid = 1.628729403562564 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33773 0.04095 0.00000 -0.00002 0.00015 0.00000 -0.00079 0.00222 0.04095 38.79465 0.00000 -0.00014 -0.00000 0.00000 0.01703 -0.04116 0.00000 0.00000 0.07295 0.00000 0.00000 -0.01325 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07301 -0.00003 0.00000 -0.01349 0.00018 0.00015 -0.00000 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01336 0.00000 0.00000 -0.01325 0.00000 0.00000 19.64875 0.00000 0.00000 -0.00079 0.01703 0.00000 -0.01349 0.00018 0.00000 19.56252 0.03855 0.00222 -0.04116 0.00000 0.00018 -0.01336 0.00000 0.03855 19.60224 Atom # 10 0.64680 -1.86332 0.00202 0.00182 0.00088 -0.01438 -0.01293 -0.00624 -1.86332 5.43762 -0.00550 -0.00492 -0.00240 0.03929 0.03519 0.01713 0.00202 -0.00550 -0.36385 -0.00068 -0.00158 1.26323 0.00370 0.00853 0.00182 -0.00492 -0.00068 -0.36270 0.00035 0.00370 1.25711 -0.00197 0.00088 -0.00240 -0.00158 0.00035 -0.36202 0.00853 -0.00197 1.25345 -0.01438 0.03929 1.26323 0.00370 0.00853 -1.84341 -0.01914 -0.04398 -0.01293 0.03519 0.00370 1.25711 -0.00197 -0.01914 -1.81236 0.01065 -0.00624 0.01713 0.00853 -0.00197 1.25345 -0.04398 0.01065 -1.79348 Augmentation waves occupancies Rhoij: Atom # 1 1.17911 -0.00145 0.00000 0.02786 -0.04445 0.00000 -0.00005 0.00022 -0.00145 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.16444 0.00000 0.00000 -0.00165 0.00000 0.00000 0.02786 -0.00001 0.00000 0.64044 0.23444 0.00000 -0.00061 -0.00037 -0.04445 0.00024 0.00000 0.23444 0.87848 0.00000 -0.00037 -0.00114 0.00000 0.00000 -0.00165 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00061 -0.00037 0.00000 0.00000 0.00000 0.00022 -0.00000 0.00000 -0.00037 -0.00114 0.00000 0.00000 0.00000 Atom # 10 2.00298 0.03267 0.00619 -0.00306 0.01228 -0.00953 -0.00873 -0.00347 0.03267 0.00231 -0.02872 -0.02429 -0.01203 -0.00148 -0.00101 -0.00070 0.00619 -0.02872 1.86873 -0.02422 -0.01932 0.05121 0.00486 0.01376 -0.00306 -0.02429 -0.02422 1.79604 0.06814 0.00477 0.03486 0.00019 0.01228 -0.01203 -0.01932 0.06814 1.82335 0.01385 0.00019 0.03176 -0.00953 -0.00148 0.05121 0.00477 0.01385 0.00188 0.00035 0.00071 -0.00873 -0.00101 0.00486 0.03486 0.00019 0.00035 0.00100 0.00009 -0.00347 -0.00070 0.01376 0.00019 0.03176 0.00071 0.00009 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22986600651670E+00 0.00000000000000E+00 3.82028847854822E-01 8.49387327567830E+00 -3.18336844208571E+00 2.57491327866939E-01 1.18720725878383E+01 -2.94836820383498E+00 -1.47490659591515E-01 8.49387327567830E+00 3.18336844208571E+00 2.57491327866939E-01 1.18720725878383E+01 2.94836820383498E+00 -1.47490659591515E-01 1.35784973920738E+01 0.00000000000000E+00 -2.41169366005032E-01 1.69595908476780E+01 0.00000000000000E+00 -7.22961571552175E-01 7.39424060514975E+00 -2.15162589467347E+00 3.35597989881078E+00 6.32974373916470E+00 0.00000000000000E+00 2.64267975471211E+00 7.39424060514975E+00 2.15162589467347E+00 3.35597989881078E+00 Reduced coordinates (xred) 1.57632260942042E-01 1.57632260942042E-01 1.27448607022908E-02 6.83628594690036E-01 1.45451277910822E-01 8.59016570120151E-03 8.28635739459523E-01 3.30187345035709E-01 -4.92043446964293E-03 1.45451277910822E-01 6.83628594690036E-01 8.59016570120151E-03 3.30187345035709E-01 8.28635739459523E-01 -4.92043446964293E-03 6.62692891838124E-01 6.62692891838124E-01 -8.04564888922203E-03 8.27705745246873E-01 8.27705745246873E-01 -2.41187140036168E-02 5.42748762505811E-01 1.78996884024110E-01 1.11958812980231E-01 3.08920498489759E-01 3.08920498489759E-01 8.81624137645466E-02 1.78996884024110E-01 5.42748762505811E-01 1.11958812980231E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.15789E-03 3.36488E-03 (free atoms) -2.45531659286195E-03 -0.00000000000000E+00 -5.74949516880888E-04 6.42319677214446E-04 -3.21056978482680E-03 6.97507430276320E-04 1.22244198020746E-03 -1.50650165292729E-04 6.70003916759810E-04 6.42319677214446E-04 3.21056978482680E-03 6.97507430276320E-04 1.22244198020746E-03 1.50650165292729E-04 6.70003916759810E-04 5.94200448146910E-04 -0.00000000000000E+00 -1.18083682044497E-03 -1.89415094283214E-03 -0.00000000000000E+00 -1.94502194487184E-03 -4.54851322393574E-03 9.15789486060476E-03 1.25304843484707E-03 9.12277022057485E-03 -0.00000000000000E+00 -1.54031128156870E-03 -4.54851322393574E-03 -9.15789486060476E-03 1.25304843484707E-03 Reduced forces (fred) 2.51545703624624E-02 2.51545703624624E-02 1.72341861272138E-02 -2.55713425936914E-02 1.24102899109889E-02 -2.09078754317609E-02 -1.34149539520271E-02 -1.16327347204253E-02 -2.00834540570507E-02 1.24102899109889E-02 -2.55713425936914E-02 -2.09078754317609E-02 -1.16327347204253E-02 -1.34149539520271E-02 -2.00834540570507E-02 -6.08754774262974E-03 -6.08754774262974E-03 3.53957364114665E-02 1.94054621335238E-02 1.94054621335238E-02 5.83022843488730E-02 1.00769035909292E-01 -7.57054878245052E-03 -3.75602888923588E-02 -9.34622305250428E-02 -9.34622305250428E-02 4.61710298747875E-02 -7.57054878245052E-03 1.00769035909292E-01 -3.75602888923588E-02 Scale of Primitive Cell (acell) [bohr] 1.18301843754284E+01 1.18301843754284E+01 2.99751293308490E+01 Real space primitive translations (rprimd) [bohr] 1.02449396691210E+01 -5.91509218771418E+00 0.00000000000000E+00 1.02449396691210E+01 5.91509218771418E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99751293308490E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63297144273271E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18299241085091E+01 1.18299241085091E+01 2.99751293308490E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.61845866399338E-05 0.00000000000000E+00 1.63944432247939E-06 0.00000000000000E+00 -5.56814486316997E-05 0.00000000000000E+00 1.63944432247939E-06 0.00000000000000E+00 -3.62094271293302E-05 Total energy (etotal) [Ha]= -7.66753121609188E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.49381E-04 Relative = 8.46919E-06 --- Iteration: (137/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.686343926508 -7.669E+01 2.680E-03 3.842E+00 8.570E-02 8.861E-02 ETOT 2 -76.676637993834 9.706E-03 5.093E-05 2.956E-01 7.734E-02 1.818E-02 ETOT 3 -76.675995859982 6.421E-04 1.710E-05 3.831E-02 1.038E-02 8.791E-03 ETOT 4 -76.675879741542 1.161E-04 7.200E-06 5.720E-03 5.260E-03 3.690E-03 ETOT 5 -76.675868434378 1.131E-05 2.318E-06 2.788E-03 2.114E-03 2.451E-03 ETOT 6 -76.675861877845 6.557E-06 1.796E-06 1.077E-03 6.797E-04 1.889E-03 ETOT 7 -76.675866602760 -4.725E-06 9.292E-07 3.736E-04 7.406E-04 1.148E-03 ETOT 8 -76.675880043972 -1.344E-05 5.042E-07 2.138E-04 4.614E-04 1.008E-03 ETOT 9 -76.675899535842 -1.949E-05 3.540E-07 1.134E-04 4.440E-04 9.978E-04 At SCF step 9, forces are converged : for the second time, max diff in force= 4.440E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.17939840E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.29166693E-06 sigma(3 1)= -1.65957563E-08 sigma(3 3)= 3.27556433E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87935246 2 1.90363 0.88580716 3 1.20000 2.59048331 4 1.90363 0.88580716 5 1.20000 2.59048331 6 1.90363 0.90182888 7 1.20000 2.58889523 8 1.41465 4.66502926 9 1.50737 2.63842714 10 1.41465 4.66502926 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633307332501568 Compensation charge over fine fft grid = 1.633278606623429 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33793 0.04230 0.00000 -0.00003 0.00014 0.00000 -0.00101 0.00223 0.04230 38.77680 0.00000 -0.00015 0.00003 0.00000 0.02131 -0.04164 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01132 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01160 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01143 0.00000 0.00000 -0.01132 0.00000 0.00000 19.58003 0.00000 0.00000 -0.00101 0.02131 0.00000 -0.01160 0.00018 0.00000 19.49142 0.03832 0.00223 -0.04164 0.00000 0.00018 -0.01143 0.00000 0.03832 19.53293 Atom # 10 0.64715 -1.86448 0.00203 0.00193 0.00083 -0.01439 -0.01370 -0.00591 -1.86448 5.44144 -0.00549 -0.00522 -0.00227 0.03926 0.03731 0.01619 0.00203 -0.00549 -0.36459 -0.00079 -0.00153 1.26717 0.00427 0.00824 0.00193 -0.00522 -0.00079 -0.36341 0.00032 0.00427 1.26093 -0.00182 0.00083 -0.00227 -0.00153 0.00032 -0.36272 0.00824 -0.00182 1.25723 -0.01439 0.03926 1.26717 0.00427 0.00824 -1.86397 -0.02206 -0.04245 -0.01370 0.03731 0.00427 1.26093 -0.00182 -0.02206 -1.83228 0.00986 -0.00591 0.01619 0.00824 -0.00182 1.25723 -0.04245 0.00986 -1.81332 Augmentation waves occupancies Rhoij: Atom # 1 1.18337 -0.00148 0.00000 0.03362 -0.04678 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18028 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03362 -0.00001 0.00000 0.63808 0.23553 0.00000 -0.00060 -0.00036 -0.04678 0.00025 0.00000 0.23553 0.88733 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00453 0.03299 0.00211 -0.00151 0.01073 -0.00973 -0.00915 -0.00331 0.03299 0.00234 -0.02861 -0.02575 -0.01128 -0.00150 -0.00108 -0.00066 0.00211 -0.02861 1.87623 -0.02314 -0.01496 0.05170 0.00581 0.01341 -0.00151 -0.02575 -0.02314 1.80453 0.06862 0.00576 0.03540 0.00047 0.01073 -0.01128 -0.01496 0.06862 1.81877 0.01351 0.00046 0.03156 -0.00973 -0.00150 0.05170 0.00576 0.01351 0.00190 0.00040 0.00069 -0.00915 -0.00108 0.00581 0.03540 0.00046 0.00040 0.00104 0.00010 -0.00331 -0.00066 0.01341 0.00047 0.03156 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23156173062152E+00 5.55111512312578E-16 3.63968549203789E-01 8.49629430415884E+00 -3.20464313862233E+00 2.84366269057425E-01 1.18729176562464E+01 -2.94663047529286E+00 -1.15770557789846E-01 8.49629430415884E+00 3.20464313862233E+00 2.84366269057425E-01 1.18729176562464E+01 2.94663047529286E+00 -1.15770557789846E-01 1.35717883675644E+01 0.00000000000000E+00 -2.67430925259245E-01 1.69496443278891E+01 0.00000000000000E+00 -7.43291009383348E-01 7.36561378758756E+00 -2.13747835016721E+00 3.36263702719676E+00 6.35786716164150E+00 -4.44089209850063E-16 2.57329452678001E+00 7.36561378758758E+00 2.13747835016720E+00 3.36263702719676E+00 Reduced coordinates (xred) 1.57776993301691E-01 1.57776993301691E-01 1.21471225238980E-02 6.85814473396179E-01 1.43827589024613E-01 9.49046811726100E-03 8.28855659643926E-01 3.30505296868480E-01 -3.86373809827697E-03 1.43827589024613E-01 6.85814473396178E-01 9.49046811726101E-03 3.30505296868480E-01 8.28855659643926E-01 -3.86373809827698E-03 6.62625733579702E-01 6.62625733579702E-01 -8.92526627069803E-03 8.27545361193854E-01 8.27545361193854E-01 -2.48066679982178E-02 5.40368008504238E-01 1.78865906302359E-01 1.12224982246708E-01 3.10414978327654E-01 3.10414978327654E-01 8.58813872112103E-02 1.78865906302361E-01 5.40368008504239E-01 1.12224982246708E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.97786E-04 3.19307E-04 (free atoms) -2.04296119935323E-04 -0.00000000000000E+00 -1.91357296600839E-04 9.00339870596680E-05 -2.76108756576338E-04 1.91343524717382E-04 4.66369565290185E-05 -5.10948216467702E-05 2.97888837424184E-04 9.00339870596680E-05 2.76108756576338E-04 1.91343524717382E-04 4.66369565290185E-05 5.10948216467702E-05 2.97888837424184E-04 -8.16755897169507E-06 -0.00000000000000E+00 -2.42604209232811E-04 -2.03619251993778E-04 -0.00000000000000E+00 7.74214726753848E-05 -4.27522573631397E-04 6.59767060752154E-04 -3.25900528426383E-04 9.97786190986216E-04 -0.00000000000000E+00 2.98763657278981E-05 -4.27522573631397E-04 -6.59767060752154E-04 -3.25900528426383E-04 Reduced forces (fred) 2.09217931297204E-03 2.09217931297204E-03 5.73370668537688E-03 -2.55459769940805E-03 7.10536781851085E-04 -5.73329403353841E-03 -7.79717000822199E-04 -1.75493266517961E-04 -8.92574910378780E-03 7.10536781851085E-04 -2.55459769940805E-03 -5.73329403353841E-03 -1.75493266517961E-04 -7.79717000822199E-04 -8.92574910378780E-03 8.36432817396111E-05 8.36432817396111E-05 7.26923614143827E-03 2.08524756553913E-03 2.08524756553913E-03 -2.31980710093619E-03 8.27927266596391E-03 4.77172484960582E-04 9.76507335648689E-03 -1.02182441262781E-02 -1.02182441262781E-02 -8.95196164200322E-04 4.77172484960582E-04 8.27927266596391E-03 9.76507335648689E-03 Scale of Primitive Cell (acell) [bohr] 1.18255375952063E+01 1.18255375952063E+01 2.99633553944750E+01 Real space primitive translations (rprimd) [bohr] 1.02409155574486E+01 -5.91276879760313E+00 0.00000000000000E+00 1.02409155574486E+01 5.91276879760313E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99633553944750E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62869213754715E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18252774305173E+01 1.18252774305173E+01 2.99633553944750E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.17939839657607E-05 0.00000000000000E+00 -1.65957563377199E-08 0.00000000000000E+00 3.29166693421032E-06 0.00000000000000E+00 -1.65957563377199E-08 0.00000000000000E+00 3.27556433463214E-05 Total energy (etotal) [Ha]= -7.66758995358416E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.87375E-04 Relative =-7.66052E-06 --- Iteration: (138/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676700626702 -7.668E+01 3.940E-05 3.055E-01 2.597E-02 2.640E-02 ETOT 2 -76.675979921143 7.207E-04 3.018E-06 2.573E-02 2.346E-02 3.360E-03 ETOT 3 -76.675934610389 4.531E-05 1.956E-06 4.090E-03 3.873E-03 1.522E-03 ETOT 4 -76.675926992335 7.618E-06 7.238E-07 6.148E-04 1.640E-03 9.386E-04 ETOT 5 -76.675927508403 -5.161E-07 1.470E-07 1.943E-04 6.339E-04 1.287E-03 ETOT 6 -76.675928062393 -5.540E-07 2.252E-07 8.074E-05 2.007E-04 1.487E-03 ETOT 7 -76.675929307678 -1.245E-06 5.517E-08 2.227E-05 1.444E-04 1.476E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.444E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.02722073E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.38033664E-05 sigma(3 1)= -5.58964163E-07 sigma(3 3)= 1.08283609E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88143102 2 1.90363 0.88665127 3 1.20000 2.59370674 4 1.90363 0.88665127 5 1.20000 2.59370674 6 1.90363 0.90367533 7 1.20000 2.58613982 8 1.41465 4.66586611 9 1.50737 2.64502727 10 1.41465 4.66586611 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634119077315113 Compensation charge over fine fft grid = 1.634025312039837 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04174 0.00000 -0.00003 0.00014 0.00000 -0.00107 0.00224 0.04174 38.78061 0.00000 -0.00015 0.00003 0.00000 0.02253 -0.04199 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01216 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01244 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01227 0.00000 0.00000 -0.01216 0.00000 0.00000 19.60746 0.00000 0.00000 -0.00107 0.02253 0.00000 -0.01244 0.00018 0.00000 19.51816 0.03821 0.00224 -0.04199 0.00000 0.00018 -0.01227 0.00000 0.03821 19.56015 Atom # 10 0.64695 -1.86384 0.00203 0.00195 0.00081 -0.01439 -0.01389 -0.00579 -1.86384 5.43933 -0.00549 -0.00529 -0.00222 0.03924 0.03783 0.01588 0.00203 -0.00549 -0.36424 -0.00082 -0.00151 1.26529 0.00443 0.00815 0.00195 -0.00529 -0.00082 -0.36307 0.00031 0.00443 1.25905 -0.00178 0.00081 -0.00222 -0.00151 0.00031 -0.36237 0.00815 -0.00178 1.25532 -0.01439 0.03924 1.26529 0.00443 0.00815 -1.85403 -0.02287 -0.04195 -0.01389 0.03783 0.00443 1.25905 -0.00178 -0.02287 -1.82230 0.00967 -0.00579 0.01588 0.00815 -0.00178 1.25532 -0.04195 0.00967 -1.80324 Augmentation waves occupancies Rhoij: Atom # 1 1.18430 -0.00148 0.00000 0.03525 -0.04758 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18423 0.00000 0.00000 -0.00169 0.00000 0.00000 0.03525 -0.00001 0.00000 0.63692 0.23552 0.00000 -0.00060 -0.00036 -0.04758 0.00025 0.00000 0.23552 0.88918 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00060 -0.00036 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00483 0.03303 0.00109 -0.00110 0.01029 -0.00978 -0.00925 -0.00325 0.03303 0.00234 -0.02857 -0.02612 -0.01103 -0.00150 -0.00110 -0.00065 0.00109 -0.02857 1.87777 -0.02282 -0.01393 0.05179 0.00607 0.01329 -0.00110 -0.02612 -0.02282 1.80644 0.06867 0.00603 0.03554 0.00054 0.01029 -0.01103 -0.01393 0.06867 1.81694 0.01338 0.00052 0.03147 -0.00978 -0.00150 0.05179 0.00603 0.01338 0.00191 0.00042 0.00068 -0.00925 -0.00110 0.00607 0.03554 0.00052 0.00042 0.00106 0.00010 -0.00325 -0.00065 0.01329 0.00054 0.03147 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23290372938823E+00 3.33066907387547E-16 3.57229173345360E-01 8.49697614922276E+00 -3.20959389617406E+00 2.90765502246833E-01 1.18734024113816E+01 -2.94619517622729E+00 -1.07265939038950E-01 8.49697614922275E+00 3.20959389617406E+00 2.90765502246834E-01 1.18734024113816E+01 2.94619517622729E+00 -1.07265939038951E-01 1.35707388327114E+01 -1.33226762955019E-15 -2.71444085511896E-01 1.69474411251584E+01 -8.88178419700125E-16 -7.48364878001065E-01 7.35647334257302E+00 -2.13405023067485E+00 3.36462430971121E+00 6.36523034071322E+00 -6.66133814775094E-16 2.55435162179930E+00 7.35647334257303E+00 2.13405023067484E+00 3.36462430971121E+00 Reduced coordinates (xred) 1.57859848579056E-01 1.57859848579056E-01 1.19235111894260E-02 6.86341777299985E-01 1.43457982032764E-01 9.70510243346625E-03 8.28933538442549E-01 3.30602076392215E-01 -3.58029724279748E-03 1.43457982032764E-01 6.86341777299985E-01 9.70510243346626E-03 3.30602076392215E-01 8.28933538442549E-01 -3.58029724279749E-03 6.62647253539815E-01 6.62647253539815E-01 -9.06019673755919E-03 8.27528659607262E-01 8.27528659607262E-01 -2.49787465929958E-02 5.39691107353795E-01 1.78729152042045E-01 1.12303637548301E-01 3.10808604853181E-01 3.10808604853180E-01 8.52585466607666E-02 1.78729152042046E-01 5.39691107353795E-01 1.12303637548301E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.47588E-03 5.18204E-04 (free atoms) 2.71356864405745E-04 -0.00000000000000E+00 2.24290998802147E-04 -4.05055900281300E-05 4.11660625529976E-04 3.59133471249544E-04 -2.35692821956645E-04 5.14754505005900E-05 -3.31284566540049E-04 -4.05055900281300E-05 -4.11660625529976E-04 3.59133471249544E-04 -2.35692821956645E-04 -5.14754505005900E-05 -3.31284566540049E-04 -1.85430350405610E-04 -0.00000000000000E+00 5.82864442907141E-04 1.87512374501862E-04 -0.00000000000000E+00 -3.13876623620447E-04 5.93518416478900E-04 -1.47588004564516E-03 -4.72308621956205E-04 -9.08078897490249E-04 -0.00000000000000E+00 3.95640616404577E-04 5.93518416478900E-04 1.47588004564516E-03 -4.72308621956205E-04 Reduced forces (fred) -2.77863759160106E-03 -2.77863759160106E-03 -6.71977296100087E-03 2.84855560799225E-03 -2.01901805147146E-03 -1.07596622351390E-02 2.71777426585624E-03 2.10911623196455E-03 9.92530723266546E-03 -2.01901805147146E-03 2.84855560799225E-03 -1.07596622351390E-02 2.10911623196455E-03 2.71777426585624E-03 9.92530723266546E-03 1.89876804255214E-03 1.89876804255214E-03 -1.74626567463426E-02 -1.92008753425962E-03 -1.92008753425962E-03 9.40376412677838E-03 -1.48030838319009E-02 2.64807469330848E-03 1.41503971359483E-02 9.29853816755935E-03 9.29853816755935E-03 -1.18534186863844E-02 2.64807469330848E-03 -1.48030838319009E-02 1.41503971359483E-02 Scale of Primitive Cell (acell) [bohr] 1.18242390881983E+01 1.18242390881983E+01 2.99600652584750E+01 Real space primitive translations (rprimd) [bohr] 1.02397910503797E+01 -5.91211954409916E+00 0.00000000000000E+00 1.02397910503797E+01 5.91211954409916E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99600652584750E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62749691963130E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18239789520768E+01 1.18239789520768E+01 2.99600652584750E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.02722073451988E-06 0.00000000000000E+00 -5.58964162563892E-07 0.00000000000000E+00 -2.38033664460605E-05 0.00000000000000E+00 -5.58964162563892E-07 0.00000000000000E+00 1.08283609328504E-05 Total energy (etotal) [Ha]= -7.66759293076779E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.97718E-05 Relative =-3.88281E-07 --- Iteration: (139/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676117453071 -7.668E+01 1.760E-06 6.184E-02 1.137E-02 1.196E-02 ETOT 2 -76.675972651048 1.448E-04 1.934E-07 6.879E-03 1.038E-02 3.214E-03 ETOT 3 -76.675961112347 1.154E-05 8.171E-07 1.649E-03 3.076E-03 1.572E-03 ETOT 4 -76.675957768143 3.344E-06 1.314E-07 1.654E-04 9.036E-04 1.272E-03 ETOT 5 -76.675957731511 3.663E-08 3.048E-08 4.735E-05 2.436E-04 1.148E-03 ETOT 6 -76.675957673915 5.760E-08 1.602E-08 1.937E-05 1.544E-04 9.932E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.544E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.33854654E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.30774377E-05 sigma(3 1)= -2.95008133E-07 sigma(3 3)= -8.85490455E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87937697 2 1.90363 0.88668860 3 1.20000 2.59252254 4 1.90363 0.88668860 5 1.20000 2.59252254 6 1.90363 0.90268656 7 1.20000 2.58738291 8 1.41465 4.66436640 9 1.50737 2.64343006 10 1.41465 4.66436640 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633593619609194 Compensation charge over fine fft grid = 1.633533723390957 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04129 0.00000 -0.00003 0.00014 0.00000 -0.00103 0.00223 0.04129 38.78538 0.00000 -0.00015 0.00003 0.00000 0.02183 -0.04185 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01280 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01308 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01291 0.00000 0.00000 -0.01280 0.00000 0.00000 19.62958 0.00000 0.00000 -0.00103 0.02183 0.00000 -0.01308 0.00018 0.00000 19.54062 0.03826 0.00223 -0.04185 0.00000 0.00018 -0.01291 0.00000 0.03826 19.58238 Atom # 10 0.64683 -1.86343 0.00203 0.00194 0.00082 -0.01439 -0.01380 -0.00584 -1.86343 5.43798 -0.00549 -0.00526 -0.00224 0.03925 0.03758 0.01601 0.00203 -0.00549 -0.36401 -0.00081 -0.00152 1.26402 0.00436 0.00819 0.00194 -0.00526 -0.00081 -0.36283 0.00032 0.00436 1.25779 -0.00180 0.00082 -0.00224 -0.00152 0.00032 -0.36214 0.00819 -0.00180 1.25407 -0.01439 0.03925 1.26402 0.00436 0.00819 -1.84736 -0.02252 -0.04217 -0.01380 0.03758 0.00436 1.25779 -0.00180 -0.02252 -1.81566 0.00976 -0.00584 0.01601 0.00819 -0.00180 1.25407 -0.04217 0.00976 -1.79663 Augmentation waves occupancies Rhoij: Atom # 1 1.18356 -0.00148 0.00000 0.03433 -0.04736 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18211 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03433 -0.00001 0.00000 0.63729 0.23547 0.00000 -0.00060 -0.00036 -0.04736 0.00025 0.00000 0.23547 0.88802 0.00000 -0.00036 -0.00117 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00117 0.00000 0.00000 0.00000 Atom # 10 2.00462 0.03300 0.00154 -0.00135 0.01049 -0.00976 -0.00921 -0.00327 0.03300 0.00234 -0.02859 -0.02594 -0.01114 -0.00150 -0.00109 -0.00066 0.00154 -0.02859 1.87699 -0.02299 -0.01435 0.05175 0.00596 0.01334 -0.00135 -0.02594 -0.02299 1.80546 0.06868 0.00591 0.03548 0.00051 0.01049 -0.01114 -0.01435 0.06868 1.81763 0.01344 0.00050 0.03151 -0.00976 -0.00150 0.05175 0.00591 0.01344 0.00190 0.00041 0.00068 -0.00921 -0.00109 0.00596 0.03548 0.00050 0.00041 0.00105 0.00010 -0.00327 -0.00066 0.01334 0.00051 0.03151 0.00068 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23240840146559E+00 5.55111512312578E-16 3.60221847736329E-01 8.49660218319170E+00 -3.20733742959778E+00 2.87827631536235E-01 1.18731537589224E+01 -2.94643762255030E+00 -1.11048505944147E-01 8.49660218319169E+00 3.20733742959778E+00 2.87827631536236E-01 1.18731537589224E+01 2.94643762255030E+00 -1.11048505944147E-01 1.35711692761223E+01 0.00000000000000E+00 -2.69453985748411E-01 1.69483359461098E+01 0.00000000000000E+00 -7.46215422844896E-01 7.36061551066059E+00 -2.13567834777304E+00 3.36377345142101E+00 6.36203646898949E+00 -6.66133814775094E-16 2.56280166680473E+00 7.36061551066061E+00 2.13567834777304E+00 3.36377345142101E+00 Reduced coordinates (xred) 1.57827941409331E-01 1.57827941409331E-01 1.20228118295258E-02 6.86099119792073E-01 1.43623529696871E-01 9.60657293566277E-03 8.28901352339582E-01 3.30553260485672E-01 -3.70636955894391E-03 1.43623529696871E-01 6.86099119792072E-01 9.60657293566278E-03 3.30553260485672E-01 8.28901352339583E-01 -3.70636955894392E-03 6.62635856408736E-01 6.62635856408736E-01 -8.99333171412792E-03 8.27531871119832E-01 8.27531871119832E-01 -2.49057842258395E-02 5.40004642622142E-01 1.78784971355120E-01 1.12269745707350E-01 3.10637454913320E-01 3.10637454913319E-01 8.55364059398803E-02 1.78784971355121E-01 5.40004642622143E-01 1.12269745707350E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.93226E-04 3.84854E-04 (free atoms) 1.12879851126496E-04 -0.00000000000000E+00 4.28995221716928E-04 -4.00189291474243E-05 1.90731457549268E-04 5.36270644943797E-04 -1.16207189976041E-04 -2.58911473439777E-05 -7.38871117216046E-04 -4.00189291474243E-05 -1.90731457549268E-04 5.36270644943797E-04 -1.16207189976041E-04 2.58911473439777E-05 -7.38871117216046E-04 -1.02258075159783E-04 -0.00000000000000E+00 9.93226365976612E-04 4.29083534014568E-05 -0.00000000000000E+00 -8.82189344208909E-04 1.64467694291559E-04 -5.07720151689516E-04 -1.84931289617476E-04 -7.00132797043579E-05 -0.00000000000000E+00 2.35031280294820E-04 1.64467694291559E-04 5.07720151689516E-04 -1.84931289617476E-04 Reduced forces (fred) -1.15592263283458E-03 -1.15592263283458E-03 -1.28533535771908E-02 1.53748785865565E-03 -7.17876821226623E-04 -1.60674894814540E-02 1.03691650783250E-03 1.34307460042796E-03 2.21377097850717E-02 -7.17876821226623E-04 1.53748785865565E-03 -1.60674894814540E-02 1.34307460042796E-03 1.03691650783250E-03 2.21377097850717E-02 1.04715254571723E-03 1.04715254571723E-03 -2.97585824219496E-02 -4.39394066695098E-04 -4.39394066695098E-04 2.64317432668966E-02 -4.68604628003984E-03 1.31765186235609E-03 5.54082454211517E-03 7.16956425806699E-04 7.16956425806699E-04 -7.04189695922190E-03 1.31765186235609E-03 -4.68604628003984E-03 5.54082454211517E-03 Scale of Primitive Cell (acell) [bohr] 1.18248175149592E+01 1.18248175149592E+01 2.99615308668219E+01 Real space primitive translations (rprimd) [bohr] 1.02402919679547E+01 -5.91240875747959E+00 0.00000000000000E+00 1.02402919679547E+01 5.91240875747959E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99615308668219E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62802930330249E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18245573661122E+01 1.18245573661122E+01 2.99615308668219E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.33854654343941E-05 0.00000000000000E+00 -2.95008132692253E-07 0.00000000000000E+00 -4.30774376955533E-05 0.00000000000000E+00 -2.95008132692253E-07 0.00000000000000E+00 -8.85490455445587E-06 Total energy (etotal) [Ha]= -7.66759576739148E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.83662E-05 Relative =-3.69950E-07 --- Iteration: (140/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.790333533862 -7.679E+01 5.482E-01 5.072E+01 3.323E-01 3.322E-01 ETOT 2 -76.680392853653 1.099E-01 9.085E-04 4.511E+00 2.965E-01 5.236E-02 ETOT 3 -76.672702081820 7.691E-03 4.319E-04 8.020E-01 4.952E-02 2.654E-02 ETOT 4 -76.670861989388 1.840E-03 1.463E-04 1.228E-01 2.452E-02 1.408E-02 ETOT 5 -76.670694739610 1.672E-04 6.178E-05 3.322E-02 7.157E-03 1.687E-02 ETOT 6 -76.670493445947 2.013E-04 3.811E-05 1.441E-02 2.687E-03 1.925E-02 ETOT 7 -76.670374441830 1.190E-04 1.679E-05 4.164E-03 2.599E-03 1.920E-02 ETOT 8 -76.670352388598 2.205E-05 9.016E-06 2.305E-03 1.302E-03 1.932E-02 ETOT 9 -76.670362129772 -9.741E-06 7.216E-06 1.180E-03 1.626E-03 1.934E-02 ETOT 10 -76.670389602005 -2.747E-05 2.943E-06 8.873E-04 3.352E-04 1.940E-02 ETOT 11 -76.670451389776 -6.179E-05 2.500E-06 5.114E-04 7.551E-04 1.935E-02 ETOT 12 -76.670496924902 -4.554E-05 1.442E-06 3.511E-04 4.128E-04 1.936E-02 ETOT 13 -76.670587976634 -9.105E-05 7.825E-07 1.593E-04 5.222E-04 1.935E-02 ETOT 14 -76.670639914386 -5.194E-05 1.302E-06 8.721E-05 2.447E-04 1.934E-02 ETOT 15 -76.670690699093 -5.078E-05 2.998E-07 3.222E-05 2.828E-04 1.934E-02 At SCF step 15, forces are converged : for the second time, max diff in force= 2.828E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.21867410E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.55959041E-05 sigma(3 1)= -5.98160565E-06 sigma(3 3)= 2.58956790E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.89664092 2 1.90363 0.88688058 3 1.20000 2.59360376 4 1.90363 0.88688058 5 1.20000 2.59360376 6 1.90363 0.90687817 7 1.20000 2.58973632 8 1.41465 4.66052372 9 1.50737 2.67534953 10 1.41465 4.66052372 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634748066317653 Compensation charge over fine fft grid = 1.634738608597656 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33798 0.04195 0.00000 -0.00008 0.00014 0.00000 -0.00189 0.00236 0.04195 38.76470 0.00000 -0.00014 0.00004 0.00000 0.03829 -0.04455 0.00000 0.00000 0.07300 0.00000 0.00000 -0.01204 0.00000 0.00000 -0.00008 -0.00014 0.00000 0.07307 -0.00003 0.00000 -0.01239 0.00016 0.00014 0.00004 0.00000 -0.00003 0.07303 0.00000 0.00016 -0.01214 0.00000 0.00000 -0.01204 0.00000 0.00000 19.59633 0.00000 0.00000 -0.00189 0.03829 0.00000 -0.01239 0.00016 0.00000 19.49842 0.03710 0.00236 -0.04455 0.00000 0.00016 -0.01214 0.00000 0.03710 19.54746 Atom # 10 0.64649 -1.86230 0.00192 0.00225 0.00057 -0.01362 -0.01600 -0.00404 -1.86230 5.43424 -0.00519 -0.00610 -0.00155 0.03705 0.04367 0.01107 0.00192 -0.00519 -0.36309 -0.00113 -0.00125 1.25912 0.00609 0.00675 0.00225 -0.00610 -0.00113 -0.36207 0.00024 0.00609 1.25372 -0.00137 0.00057 -0.00155 -0.00125 0.00024 -0.36125 0.00675 -0.00137 1.24938 -0.01362 0.03705 1.25912 0.00609 0.00675 -1.82170 -0.03137 -0.03477 -0.01600 0.04367 0.00609 1.25372 -0.00137 -0.03137 -1.79423 0.00745 -0.00404 0.01107 0.00675 -0.00137 1.24938 -0.03477 0.00745 -1.77232 Augmentation waves occupancies Rhoij: Atom # 1 1.20092 -0.00153 0.00000 0.05519 -0.05177 0.00000 -0.00012 0.00025 -0.00153 0.00000 0.00000 -0.00003 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00000 1.22513 0.00000 0.00000 -0.00177 0.00000 0.00000 0.05519 -0.00003 0.00000 0.61440 0.23553 0.00000 -0.00056 -0.00032 -0.05177 0.00028 0.00000 0.23553 0.91327 0.00000 -0.00032 -0.00123 0.00000 0.00000 -0.00177 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 -0.00056 -0.00032 0.00000 0.00000 0.00000 0.00025 -0.00000 0.00000 -0.00032 -0.00123 0.00000 0.00000 0.00000 Atom # 10 2.00605 0.03226 -0.00521 0.00750 0.00758 -0.00946 -0.01015 -0.00217 0.03226 0.00235 -0.02682 -0.03036 -0.00753 -0.00146 -0.00128 -0.00048 -0.00521 -0.02682 1.87684 -0.02300 -0.01072 0.05096 0.00887 0.01117 0.00750 -0.03036 -0.02300 1.81707 0.06110 0.00896 0.03706 0.00101 0.00758 -0.00753 -0.01072 0.06110 1.78736 0.01126 0.00097 0.02976 -0.00946 -0.00146 0.05096 0.00896 0.01126 0.00186 0.00057 0.00055 -0.01015 -0.00128 0.00887 0.03706 0.00097 0.00057 0.00117 0.00011 -0.00217 -0.00048 0.01117 0.00101 0.02976 0.00055 0.00011 0.00082 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.25663848666471E+00 0.00000000000000E+00 2.70525626847003E-01 8.50655673506568E+00 -3.26240810067467E+00 3.61817061588374E-01 1.18815634702481E+01 -2.94149172153044E+00 -6.36366066567747E-03 8.50655673506568E+00 3.26240810067467E+00 3.61817061588374E-01 1.18815634702481E+01 2.94149172153044E+00 -6.36366066567747E-03 1.35627363268368E+01 0.00000000000000E+00 -3.05054795511199E-01 1.69238181674933E+01 0.00000000000000E+00 -8.10826255026716E-01 7.24144016318098E+00 -2.10149675823869E+00 3.39186506108776E+00 6.44623855958143E+00 0.00000000000000E+00 2.32731467441567E+00 7.24144016318098E+00 2.10149675823869E+00 3.39186506108776E+00 Reduced coordinates (xred) 1.59221159459166E-01 1.59221159459166E-01 9.04103141921099E-03 6.92155895447745E-01 1.39636661146076E-01 1.20920130930040E-02 8.29989137037346E-01 3.31820084137865E-01 -2.12675067756615E-04 1.39636661146076E-01 6.92155895447745E-01 1.20920130930040E-02 3.31820084137865E-01 8.29989137037346E-01 -2.12675067756615E-04 6.63099270072663E-01 6.63099270072663E-01 -1.01950045285637E-02 8.27426796722562E-01 8.27426796722562E-01 -2.70980081726735E-02 5.31997171256014E-01 1.76089098470957E-01 1.13356944938757E-01 3.15164726391877E-01 3.15164726391877E-01 7.77794153515921E-02 1.76089098470957E-01 5.31997171256014E-01 1.13356944938757E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93374E-02 7.37015E-03 (free atoms) 1.87126645538482E-03 -0.00000000000000E+00 4.57613861063525E-03 -2.25731754177466E-03 8.32865917662211E-03 3.89498134484913E-03 -2.58377549335629E-03 4.88885485422824E-04 -5.52737859532108E-03 -2.25731754177466E-03 -8.32865917662211E-03 3.89498134484913E-03 -2.58377549335629E-03 -4.88885485422824E-04 -5.52737859532108E-03 -3.05640120243843E-03 -0.00000000000000E+00 6.32755454018376E-03 6.00727125759073E-03 -0.00000000000000E+00 9.73978558399497E-04 7.42864080502377E-03 -1.93373787933940E-02 -9.72183906984575E-03 -9.99723205032276E-03 -0.00000000000000E+00 1.08308009314169E-02 7.42864080502377E-03 1.93373787933940E-02 -9.72183906984575E-03 Reduced forces (fred) -1.91370241810535E-02 -1.91370241810535E-02 -1.36927161158888E-01 7.22625290811123E-02 -2.60923642102049E-02 -1.16545582137204E-01 2.93103709255564E-02 2.35370190893564E-02 1.65390151851772E-01 -2.60923642102049E-02 7.22625290811123E-02 -1.16545582137204E-01 2.35370190893564E-02 2.93103709255564E-02 1.65390151851772E-01 3.12571325958155E-02 3.12571325958155E-02 -1.89333006271225E-01 -6.14350217136873E-02 -6.14350217136873E-02 -2.91433740056130E-02 -1.90150643542862E-01 3.82085421825671E-02 2.90896744688587E-01 1.02239459773400E-01 1.02239459773400E-01 -3.24079087370583E-01 3.82085421825671E-02 -1.90150643542862E-01 2.90896744688587E-01 Scale of Primitive Cell (acell) [bohr] 1.18092109672817E+01 1.18092109672817E+01 2.99219872493942E+01 Real space primitive translations (rprimd) [bohr] 1.02267766976659E+01 -5.90460548364084E+00 0.00000000000000E+00 1.02267766976659E+01 5.90460548364084E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99219872493942E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.61368329349180E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18089511617825E+01 1.18089511617825E+01 2.99219872493942E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.21867409503133E-06 0.00000000000000E+00 -5.98160565003443E-06 0.00000000000000E+00 -4.55959041292232E-05 0.00000000000000E+00 -5.98160565003443E-06 0.00000000000000E+00 2.58956789751134E-05 Total energy (etotal) [Ha]= -7.66706906990934E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.26697E-03 Relative = 6.86937E-05 --- Iteration: (141/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.793237087484 -7.679E+01 5.213E-03 4.704E+01 3.051E-01 3.125E-01 ETOT 2 -76.685777296184 1.075E-01 2.525E-04 3.881E+00 2.740E-01 7.312E-02 ETOT 3 -76.678724927281 7.052E-03 4.647E-04 1.037E+00 8.339E-02 2.653E-02 ETOT 4 -76.676673857589 2.051E-03 3.792E-04 9.297E-02 2.171E-02 1.413E-02 ETOT 5 -76.676530638518 1.432E-04 6.392E-05 3.726E-02 6.054E-03 1.126E-02 ETOT 6 -76.676315438831 2.152E-04 1.262E-04 1.170E-02 3.742E-03 7.674E-03 ETOT 7 -76.676189846068 1.256E-04 1.840E-05 3.774E-03 2.018E-03 5.759E-03 ETOT 8 -76.676079025729 1.108E-04 3.606E-05 1.918E-03 1.613E-03 4.580E-03 ETOT 9 -76.675990751765 8.827E-05 5.663E-06 1.080E-03 1.425E-03 3.422E-03 ETOT 10 -76.675944085738 4.667E-05 8.667E-06 6.918E-04 8.062E-04 2.616E-03 ETOT 11 -76.675921941314 2.214E-05 2.070E-06 4.810E-04 3.735E-04 2.242E-03 ETOT 12 -76.675905989360 1.595E-05 2.357E-06 2.514E-04 5.770E-04 1.665E-03 ETOT 13 -76.675907322013 -1.333E-06 1.020E-06 1.718E-04 2.312E-04 1.499E-03 ETOT 14 -76.675912557487 -5.235E-06 7.928E-07 1.109E-04 2.175E-04 1.484E-03 At SCF step 14, 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)= -3.91963993E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.71837206E-05 sigma(3 1)= 2.16826742E-07 sigma(3 3)= -3.44669694E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87783469 2 1.90363 0.88489365 3 1.20000 2.59089906 4 1.90363 0.88489365 5 1.20000 2.59089906 6 1.90363 0.90034178 7 1.20000 2.58974307 8 1.41465 4.66224556 9 1.50737 2.63453440 10 1.41465 4.66224556 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632872685152066 Compensation charge over fine fft grid = 1.632883771977271 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33774 0.04074 0.00000 -0.00003 0.00014 0.00000 -0.00098 0.00223 0.04074 38.79155 0.00000 -0.00015 0.00003 0.00000 0.02075 -0.04170 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01359 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07303 -0.00003 0.00000 -0.01387 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01370 0.00000 0.00000 -0.01359 0.00000 0.00000 19.65704 0.00000 0.00000 -0.00098 0.02075 0.00000 -0.01387 0.00018 0.00000 19.56860 0.03836 0.00223 -0.04170 0.00000 0.00018 -0.01370 0.00000 0.03836 19.60994 Atom # 10 0.64667 -1.86291 0.00202 0.00192 0.00083 -0.01438 -0.01364 -0.00594 -1.86291 5.43627 -0.00549 -0.00519 -0.00228 0.03923 0.03714 0.01628 0.00202 -0.00549 -0.36371 -0.00078 -0.00154 1.26241 0.00423 0.00827 0.00192 -0.00519 -0.00078 -0.36254 0.00032 0.00423 1.25620 -0.00182 0.00083 -0.00228 -0.00154 0.00032 -0.36184 0.00827 -0.00182 1.25249 -0.01438 0.03923 1.26241 0.00423 0.00827 -1.83888 -0.02186 -0.04258 -0.01364 0.03714 0.00423 1.25620 -0.00182 -0.02186 -1.80733 0.00987 -0.00594 0.01628 0.00827 -0.00182 1.25249 -0.04258 0.00987 -1.78831 Augmentation waves occupancies Rhoij: Atom # 1 1.18247 -0.00148 0.00000 0.03294 -0.04684 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17873 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03294 -0.00001 0.00000 0.63802 0.23553 0.00000 -0.00060 -0.00036 -0.04684 0.00025 0.00000 0.23553 0.88618 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00434 0.03297 0.00231 -0.00179 0.01083 -0.00971 -0.00913 -0.00332 0.03297 0.00233 -0.02859 -0.02563 -0.01135 -0.00149 -0.00108 -0.00067 0.00231 -0.02859 1.87581 -0.02331 -0.01520 0.05165 0.00574 0.01345 -0.00179 -0.02563 -0.02331 1.80390 0.06846 0.00569 0.03538 0.00046 0.01083 -0.01135 -0.01520 0.06846 1.81912 0.01354 0.00045 0.03158 -0.00971 -0.00149 0.05165 0.00569 0.01354 0.00190 0.00040 0.00069 -0.00913 -0.00108 0.00574 0.03538 0.00045 0.00040 0.00104 0.00010 -0.00332 -0.00067 0.01345 0.00046 0.03158 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23091982076856E+00 0.00000000000000E+00 3.66665131872906E-01 8.49590573823642E+00 -3.20400964924281E+00 2.83378432201447E-01 1.18724476728448E+01 -2.94686067657068E+00 -1.17660320068288E-01 8.49590573823642E+00 3.20400964924281E+00 2.83378432201447E-01 1.18724476728448E+01 2.94686067657068E+00 -1.17660320068288E-01 1.35713071143561E+01 0.00000000000000E+00 -2.68113388768329E-01 1.69494649814838E+01 0.00000000000000E+00 -7.42797717528826E-01 7.36894516249324E+00 -2.13803657037589E+00 3.36220587191818E+00 6.35660899515913E+00 0.00000000000000E+00 2.57762892301059E+00 7.36894516249324E+00 2.13803657037589E+00 3.36220587191818E+00 Reduced coordinates (xred) 1.57741716795049E-01 1.57741716795049E-01 1.22368132024246E-02 6.85724821975549E-01 1.43858597745173E-01 9.45726396925850E-03 8.28831498301478E-01 3.30454638380444E-01 -3.92670923100535E-03 1.43858597745173E-01 6.85724821975549E-01 9.45726396925850E-03 3.30454638380444E-01 8.28831498301478E-01 -3.92670923100535E-03 6.62585703801886E-01 6.62585703801886E-01 -8.94781960495849E-03 8.27515956214853E-01 8.27515956214853E-01 -2.47895862640634E-02 5.40564374942455E-01 1.78976885987845E-01 1.12207792959759E-01 3.10345805997975E-01 3.10345805997975E-01 8.60238972681497E-02 1.78976885987845E-01 5.40564374942455E-01 1.12207792959759E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48447E-03 5.70709E-04 (free atoms) -2.53371520848669E-04 -0.00000000000000E+00 1.05272282354888E-04 1.01549343580463E-04 -4.95623657517421E-04 2.73970514714535E-04 1.25442885427419E-04 -6.71581983492715E-05 -4.97565975613900E-04 1.01549343580463E-04 4.95623657517421E-04 2.73970514714535E-04 1.25442885427419E-04 6.71581983492715E-05 -4.97565975613900E-04 8.80248716156262E-05 -0.00000000000000E+00 7.77483254136561E-04 -2.39065442316967E-04 -0.00000000000000E+00 -1.21656085829011E-03 -7.67018744034085E-04 1.10965041350065E-03 4.84931346542168E-04 1.48446512160242E-03 -0.00000000000000E+00 -1.88866449486947E-04 -7.67018744034085E-04 -1.10965041350065E-03 4.84931346542168E-04 Reduced forces (fred) 2.59482109539819E-03 2.59482109539819E-03 -3.15438951740872E-03 -3.97056542320865E-03 1.89059701899478E-03 -8.20928073717664E-03 -1.68178286033074E-03 -8.87581244083311E-04 1.49091181703904E-02 1.89059701899478E-03 -3.97056542320865E-03 -8.20928073717664E-03 -8.87581244083311E-04 -1.68178286033074E-03 1.49091181703904E-02 -9.01477770756901E-04 -9.01477770756901E-04 -2.32965883511627E-02 2.44831009746857E-03 2.44831009746857E-03 3.64531549315450E-02 1.44164402474481E-02 1.29390013271010E-03 -1.45305328428123E-02 -1.52026612936401E-02 -1.52026612936401E-02 5.65921375622353E-03 1.29390013271010E-03 1.44164402474481E-02 -1.45305328428123E-02 Scale of Primitive Cell (acell) [bohr] 1.18258326722376E+01 1.18258326722376E+01 2.99641030558721E+01 Real space primitive translations (rprimd) [bohr] 1.02411710941578E+01 -5.91291633611881E+00 0.00000000000000E+00 1.02411710941578E+01 5.91291633611881E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99641030558721E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62896377942721E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18255725010569E+01 1.18255725010569E+01 2.99641030558721E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.91963992987593E-05 0.00000000000000E+00 2.16826742347926E-07 0.00000000000000E+00 -6.71837205898062E-05 0.00000000000000E+00 2.16826742347926E-07 0.00000000000000E+00 -3.44669693522424E-05 Total energy (etotal) [Ha]= -7.66759125574869E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.22186E-03 Relative =-6.81053E-05 --- Iteration: (142/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676002266119 -7.668E+01 1.247E-06 2.244E-02 7.329E-03 6.562E-03 ETOT 2 -76.675953847831 4.842E-05 3.406E-07 1.888E-03 6.508E-03 1.673E-03 ETOT 3 -76.675951168485 2.679E-06 2.268E-07 5.298E-04 1.917E-03 1.564E-03 ETOT 4 -76.675950383247 7.852E-07 1.298E-07 4.472E-05 4.418E-04 1.831E-03 ETOT 5 -76.675950493661 -1.104E-07 5.252E-08 1.312E-05 1.354E-04 1.938E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.354E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.46865952E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.39516772E-05 sigma(3 1)= 3.77956331E-07 sigma(3 3)= -4.04595641E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87716146 2 1.90363 0.88531728 3 1.20000 2.59222235 4 1.90363 0.88531728 5 1.20000 2.59222235 6 1.90363 0.90047574 7 1.20000 2.58917063 8 1.41465 4.66256464 9 1.50737 2.63370393 10 1.41465 4.66256464 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.632894881461289 Compensation charge over fine fft grid = 1.632806125079499 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04147 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00222 0.04147 38.78522 0.00000 -0.00014 0.00002 0.00000 0.02039 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01253 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01280 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01264 0.00000 0.00000 -0.01253 0.00000 0.00000 19.62129 0.00000 0.00000 -0.00096 0.02039 0.00000 -0.01280 0.00018 0.00000 19.53305 0.03839 0.00222 -0.04150 0.00000 0.00018 -0.01264 0.00000 0.03839 19.57428 Atom # 10 0.64689 -1.86363 0.00202 0.00191 0.00084 -0.01438 -0.01360 -0.00597 -1.86363 5.43866 -0.00549 -0.00518 -0.00229 0.03923 0.03703 0.01638 0.00202 -0.00549 -0.36412 -0.00078 -0.00154 1.26462 0.00419 0.00830 0.00191 -0.00518 -0.00078 -0.36295 0.00032 0.00419 1.25841 -0.00183 0.00084 -0.00229 -0.00154 0.00032 -0.36225 0.00830 -0.00183 1.25470 -0.01438 0.03923 1.26462 0.00419 0.00830 -1.85053 -0.02164 -0.04274 -0.01360 0.03703 0.00419 1.25841 -0.00183 -0.02164 -1.81897 0.00991 -0.00597 0.01638 0.00830 -0.00183 1.25470 -0.04274 0.00991 -1.79997 Augmentation waves occupancies Rhoij: Atom # 1 1.18243 -0.00147 0.00000 0.03242 -0.04651 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17782 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03242 -0.00001 0.00000 0.63844 0.23557 0.00000 -0.00060 -0.00036 -0.04651 0.00025 0.00000 0.23557 0.88585 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00430 0.03297 0.00253 -0.00188 0.01097 -0.00970 -0.00911 -0.00334 0.03297 0.00233 -0.02860 -0.02556 -0.01142 -0.00149 -0.00107 -0.00067 0.00253 -0.02860 1.87558 -0.02335 -0.01547 0.05165 0.00567 0.01349 -0.00188 -0.02556 -0.02335 1.80346 0.06844 0.00561 0.03535 0.00044 0.01097 -0.01142 -0.01547 0.06844 1.81979 0.01358 0.00044 0.03162 -0.00970 -0.00149 0.05165 0.00561 0.01358 0.00190 0.00040 0.00069 -0.00911 -0.00107 0.00567 0.03535 0.00044 0.00040 0.00104 0.00010 -0.00334 -0.00067 0.01349 0.00044 0.03162 0.00069 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23011662255065E+00 1.33226762955019E-15 3.68976320227169E-01 8.49576654022726E+00 -3.20320421040317E+00 2.82044191227508E-01 1.18721707662942E+01 -2.94691660481355E+00 -1.19851356344823E-01 8.49576654022725E+00 3.20320421040317E+00 2.82044191227508E-01 1.18721707662942E+01 2.94691660481354E+00 -1.19851356344824E-01 1.35713775314787E+01 -4.44089209850063E-16 -2.68235632444720E-01 1.69499040353214E+01 2.66453525910038E-15 -7.41410631755024E-01 7.37181726572218E+00 -2.13862180518514E+00 3.36148812941502E+00 6.35477538796087E+00 8.88178419700125E-16 2.58280081968605E+00 7.37181726572219E+00 2.13862180518514E+00 3.36148812941501E+00 Reduced coordinates (xred) 1.57697908327208E-01 1.57697908327209E-01 1.23135863698783E-02 6.85629942760477E-01 1.43915717403448E-01 9.41246177170439E-03 8.28798562557947E-01 3.30426763287801E-01 -3.99971474318577E-03 1.43915717403448E-01 6.85629942760477E-01 9.41246177170439E-03 3.30426763287801E-01 8.28798562557947E-01 -3.99971474318577E-03 6.62569838776619E-01 6.62569838776619E-01 -8.95163848334073E-03 8.27513283593578E-01 8.27513283593579E-01 -2.47425738433316E-02 5.40738332560529E-01 1.79062404823875E-01 1.12180571336904E-01 3.10247246051235E-01 3.10247246051235E-01 8.61939892235253E-02 1.79062404823877E-01 5.40738332560529E-01 1.12180571336904E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93827E-03 6.48867E-04 (free atoms) -2.80293804730071E-04 -0.00000000000000E+00 -8.09380799337345E-06 8.00186415842336E-05 -5.01695028756188E-04 2.79963968719460E-04 2.12504106101767E-04 -1.29938840023915E-04 -1.89437459161782E-04 8.00186415842336E-05 5.01695028756188E-04 2.79963968719460E-04 2.12504106101767E-04 1.29938840023915E-04 -1.89437459161782E-04 9.78597099957592E-05 -0.00000000000000E+00 3.95796209453322E-04 -3.42091858122066E-04 -0.00000000000000E+00 -7.60168531613897E-04 -9.99393764470120E-04 1.56462087134375E-03 2.26877068959027E-04 1.93826798642462E-03 -0.00000000000000E+00 -2.62341026879462E-04 -9.99393764470120E-04 -1.56462087134375E-03 2.26877068959027E-04 Reduced forces (fred) 2.87062043961289E-03 2.87062043961289E-03 2.42530762388253E-04 -3.78607562883068E-03 2.14705868157444E-03 -8.38911360763224E-03 -2.94469418537623E-03 -1.40801443809734E-03 5.67648892005050E-03 2.14705868157444E-03 -3.78607562883068E-03 -8.38911360763224E-03 -1.40801443809734E-03 -2.94469418537623E-03 5.67648892005050E-03 -1.00222723081213E-03 -1.00222723081213E-03 -1.18600239229404E-02 3.50352331581519E-03 3.50352331581519E-03 2.27784318168679E-02 1.94870025501219E-02 9.83518874869187E-04 -6.79836592962112E-03 -1.98507123788772E-02 -1.98507123788772E-02 7.86104257808992E-03 9.83518874869187E-04 1.94870025501219E-02 -6.79836592962112E-03 Scale of Primitive Cell (acell) [bohr] 1.18261771999509E+01 1.18261771999509E+01 2.99649760146050E+01 Real space primitive translations (rprimd) [bohr] 1.02414694551574E+01 -5.91308859997543E+00 0.00000000000000E+00 1.02414694551574E+01 5.91308859997543E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99649760146050E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62928096174806E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18259170211905E+01 1.18259170211905E+01 2.99649760146050E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.46865951509848E-06 0.00000000000000E+00 3.77956330893218E-07 0.00000000000000E+00 -3.39516772071434E-05 0.00000000000000E+00 3.77956330893218E-07 0.00000000000000E+00 -4.04595641466973E-06 Total energy (etotal) [Ha]= -7.66759504936610E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.79362E-05 Relative =-4.94760E-07 --- Iteration: (143/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675987607593 -7.668E+01 7.612E-05 1.142E-02 5.533E-03 6.532E-03 ETOT 2 -76.675960219102 2.739E-05 9.620E-08 1.287E-03 4.981E-03 2.240E-03 ETOT 3 -76.675958116300 2.103E-06 1.127E-07 1.672E-04 9.000E-04 1.588E-03 ETOT 4 -76.675957725527 3.908E-07 1.584E-08 3.615E-05 3.397E-04 1.524E-03 ETOT 5 -76.675957712229 1.330E-08 6.638E-09 6.946E-06 1.324E-04 1.543E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.324E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.40755231E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.88021933E-05 sigma(3 1)= 2.62918115E-07 sigma(3 3)= 1.56972171E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87773455 2 1.90363 0.88523262 3 1.20000 2.59228096 4 1.90363 0.88523262 5 1.20000 2.59228096 6 1.90363 0.90047745 7 1.20000 2.58777332 8 1.41465 4.66214964 9 1.50737 2.63570823 10 1.41465 4.66214964 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633073425920743 Compensation charge over fine fft grid = 1.633040982889003 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04158 0.00000 -0.00003 0.00014 0.00000 -0.00097 0.00222 0.04158 38.78388 0.00000 -0.00015 0.00003 0.00000 0.02070 -0.04160 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01236 0.00000 0.00000 -0.00003 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01264 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01247 0.00000 0.00000 -0.01236 0.00000 0.00000 19.61553 0.00000 0.00000 -0.00097 0.02070 0.00000 -0.01264 0.00018 0.00000 19.52715 0.03836 0.00222 -0.04160 0.00000 0.00018 -0.01247 0.00000 0.03836 19.56845 Atom # 10 0.64693 -1.86376 0.00202 0.00192 0.00084 -0.01438 -0.01363 -0.00595 -1.86376 5.43907 -0.00549 -0.00519 -0.00228 0.03924 0.03712 0.01632 0.00202 -0.00549 -0.36419 -0.00078 -0.00154 1.26501 0.00422 0.00828 0.00192 -0.00519 -0.00078 -0.36302 0.00032 0.00422 1.25879 -0.00183 0.00084 -0.00228 -0.00154 0.00032 -0.36232 0.00828 -0.00183 1.25508 -0.01438 0.03924 1.26501 0.00422 0.00828 -1.85257 -0.02177 -0.04265 -0.01363 0.03712 0.00422 1.25879 -0.00183 -0.02177 -1.82097 0.00989 -0.00595 0.01632 0.00828 -0.00183 1.25508 -0.04265 0.00989 -1.80198 Augmentation waves occupancies Rhoij: Atom # 1 1.18268 -0.00148 0.00000 0.03285 -0.04666 0.00000 -0.00006 0.00023 -0.00148 0.00000 0.00000 -0.00001 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17870 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03285 -0.00001 0.00000 0.63828 0.23551 0.00000 -0.00060 -0.00036 -0.04666 0.00025 0.00000 0.23551 0.88624 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 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 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00440 0.03299 0.00234 -0.00179 0.01086 -0.00972 -0.00912 -0.00333 0.03299 0.00234 -0.02860 -0.02562 -0.01138 -0.00149 -0.00108 -0.00067 0.00234 -0.02860 1.87595 -0.02326 -0.01526 0.05167 0.00572 0.01346 -0.00179 -0.02562 -0.02326 1.80391 0.06849 0.00566 0.03537 0.00045 0.01086 -0.01138 -0.01526 0.06849 1.81951 0.01356 0.00045 0.03160 -0.00972 -0.00149 0.05167 0.00566 0.01356 0.00190 0.00040 0.00069 -0.00912 -0.00108 0.00572 0.03537 0.00045 0.00040 0.00104 0.00010 -0.00333 -0.00067 0.01346 0.00045 0.03160 0.00069 0.00010 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23046621480099E+00 7.77156117237610E-16 3.67392149665865E-01 8.49591667564851E+00 -3.20394147858662E+00 2.83014622590661E-01 1.18723451556277E+01 -2.94680705149897E+00 -1.18350163052610E-01 8.49591667564850E+00 3.20394147858662E+00 2.83014622590661E-01 1.18723451556277E+01 2.94680705149897E+00 -1.18350163052610E-01 1.35713912451810E+01 0.00000000000000E+00 -2.68381185584078E-01 1.69496858712825E+01 8.88178419700125E-16 -7.42095576703826E-01 7.36983014082710E+00 -2.13805064625609E+00 3.36181048726955E+00 6.35603546713545E+00 1.77635683940025E-15 2.57944695611527E+00 7.36983014082712E+00 2.13805064625608E+00 3.36181048726955E+00 Reduced coordinates (xred) 1.57718143813264E-01 1.57718143813264E-01 1.22609652431344E-02 6.85713388157400E-01 1.43863594840384E-01 9.44503701028673E-03 8.28814460770581E-01 3.30451178397452E-01 -3.94969581420580E-03 1.43863594840384E-01 6.85713388157399E-01 9.44503701028673E-03 3.30451178397452E-01 8.28814460770580E-01 -3.94969581420581E-03 6.62583817266570E-01 6.62583817266570E-01 -8.95667583357545E-03 8.27519254523842E-01 8.27519254523842E-01 -2.47659294879451E-02 5.40603881565845E-01 1.79017283147002E-01 1.12193582731434E-01 3.10314997660370E-01 3.10314997660371E-01 8.60837922209327E-02 1.79017283147004E-01 5.40603881565845E-01 1.12193582731434E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.54290E-03 5.18722E-04 (free atoms) -2.50258369862222E-04 -0.00000000000000E+00 -1.32973217452632E-04 1.50166058638575E-04 -4.78123222007427E-04 1.81454854957259E-04 1.63472211751853E-04 -7.84714248600555E-05 1.20443615064613E-05 1.50166058638575E-04 4.78123222007427E-04 1.81454854957259E-04 1.63472211751853E-04 7.84714248600555E-05 1.20443615064613E-05 4.40050418281498E-05 -0.00000000000000E+00 2.19587055132567E-04 -3.16824425596144E-04 -0.00000000000000E+00 -6.16113737390894E-04 -8.23551255457368E-04 1.21227033970087E-03 2.02712118554006E-04 1.54290372376410E-03 -0.00000000000000E+00 -2.62922770324495E-04 -8.23551255457368E-04 -1.21227033970087E-03 2.02712118554006E-04 Reduced forces (fred) 2.56296196894212E-03 2.56296196894212E-03 3.98445923621427E-03 -4.36501839660061E-03 1.28923797392395E-03 -5.43718116054400E-03 -2.13816120220847E-03 -1.21016286726833E-03 -3.60901754263550E-04 1.28923797392395E-03 -4.36501839660061E-03 -5.43718116054400E-03 -1.21016286726833E-03 -2.13816120220847E-03 -3.60901754263550E-04 -4.50667239258959E-04 -4.50667239258959E-04 -6.57978867276579E-03 3.24468250185557E-03 3.24468250185557E-03 1.84614625300777E-02 1.56023235513579E-02 1.26608767000358E-03 -6.07414175980808E-03 -1.58012839607468E-02 -1.58012839607468E-02 7.87831625570507E-03 1.26608767000358E-03 1.56023235513579E-02 -6.07414175980808E-03 Scale of Primitive Cell (acell) [bohr] 1.18259396537672E+01 1.18259396537672E+01 2.99643741239368E+01 Real space primitive translations (rprimd) [bohr] 1.02412637401624E+01 -5.91296982688359E+00 0.00000000000000E+00 1.02412637401624E+01 5.91296982688359E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99643741239368E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62906226778367E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256794802329E+01 1.18256794802329E+01 2.99643741239368E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.40755230838600E-07 0.00000000000000E+00 2.62918114715874E-07 0.00000000000000E+00 -2.88021933226058E-05 0.00000000000000E+00 2.62918114715874E-07 0.00000000000000E+00 1.56972171434266E-06 Total energy (etotal) [Ha]= -7.66759577122289E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.21857E-06 Relative =-9.41438E-08 --- Iteration: (144/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.679991897824 -7.668E+01 9.035E-04 1.488E+00 6.931E-02 7.013E-02 ETOT 2 -76.675841172912 4.151E-03 3.006E-05 1.451E-01 6.549E-02 6.654E-03 ETOT 3 -76.675557180756 2.840E-04 7.980E-06 8.148E-03 6.478E-03 8.686E-03 ETOT 4 -76.675517275274 3.991E-05 2.179E-06 2.363E-03 2.814E-03 1.010E-02 ETOT 5 -76.675515808057 1.467E-06 8.396E-07 9.212E-04 1.358E-03 1.055E-02 ETOT 6 -76.675515146826 6.612E-07 5.442E-07 4.215E-04 2.860E-04 1.064E-02 ETOT 7 -76.675519328128 -4.181E-06 4.800E-07 1.565E-04 3.159E-04 1.071E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 3.159E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.00806244E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.34302796E-05 sigma(3 1)= -2.87632798E-06 sigma(3 3)= 3.09868799E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.88295854 2 1.90363 0.88969713 3 1.20000 2.59529849 4 1.90363 0.88969713 5 1.20000 2.59529849 6 1.90363 0.90201756 7 1.20000 2.58671345 8 1.41465 4.67703699 9 1.50737 2.68130853 10 1.41465 4.67703699 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.640200419428363 Compensation charge over fine fft grid = 1.640050236092672 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33790 0.04194 0.00000 -0.00003 0.00013 0.00000 -0.00108 0.00226 0.04194 38.77787 0.00000 -0.00014 0.00006 0.00000 0.02266 -0.04266 0.00000 0.00000 0.07297 0.00000 0.00000 -0.01188 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07303 -0.00003 0.00000 -0.01216 0.00018 0.00013 0.00006 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01198 0.00000 0.00000 -0.01188 0.00000 0.00000 19.59829 0.00000 0.00000 -0.00108 0.02266 0.00000 -0.01216 0.00018 0.00000 19.50770 0.03753 0.00226 -0.04266 0.00000 0.00018 -0.01198 0.00000 0.03753 19.54945 Atom # 10 0.64711 -1.86437 0.00209 0.00197 0.00082 -0.01486 -0.01396 -0.00585 -1.86437 5.44109 -0.00567 -0.00532 -0.00224 0.04047 0.03799 0.01599 0.00209 -0.00567 -0.36480 -0.00084 -0.00153 1.26818 0.00452 0.00822 0.00197 -0.00532 -0.00084 -0.36354 0.00032 0.00452 1.26153 -0.00183 0.00082 -0.00224 -0.00153 0.00032 -0.36284 0.00822 -0.00183 1.25781 -0.01486 0.04047 1.26818 0.00452 0.00822 -1.86873 -0.02329 -0.04226 -0.01396 0.03799 0.00452 1.26153 -0.00183 -0.02329 -1.83504 0.00991 -0.00585 0.01599 0.00822 -0.00183 1.25781 -0.04226 0.00991 -1.81600 Augmentation waves occupancies Rhoij: Atom # 1 1.18647 -0.00148 0.00000 0.03518 -0.04965 0.00000 -0.00006 0.00024 -0.00148 0.00000 0.00000 -0.00000 0.00027 0.00000 0.00000 -0.00000 0.00000 0.00000 1.19109 0.00000 0.00000 -0.00170 0.00000 0.00000 0.03518 -0.00000 0.00000 0.63485 0.23140 0.00000 -0.00059 -0.00035 -0.04965 0.00027 0.00000 0.23140 0.88565 0.00000 -0.00035 -0.00116 0.00000 0.00000 -0.00170 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00059 -0.00035 0.00000 0.00000 0.00000 0.00024 -0.00000 0.00000 -0.00035 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00701 0.03382 -0.00377 -0.00324 0.00781 -0.01038 -0.00942 -0.00343 0.03382 0.00240 -0.02932 -0.02615 -0.01105 -0.00155 -0.00112 -0.00067 -0.00377 -0.02932 1.89293 -0.01823 -0.00851 0.05286 0.00628 0.01346 -0.00324 -0.02615 -0.01823 1.81160 0.07130 0.00625 0.03585 0.00049 0.00781 -0.01105 -0.00851 0.07130 1.82234 0.01355 0.00047 0.03178 -0.01038 -0.00155 0.05286 0.00625 0.01355 0.00196 0.00043 0.00069 -0.00942 -0.00112 0.00628 0.03585 0.00047 0.00043 0.00107 0.00010 -0.00343 -0.00067 0.01346 0.00049 0.03178 0.00069 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22759901181373E+00 0.00000000000000E+00 3.46037476923830E-01 8.49461376310791E+00 -3.21207564715272E+00 2.91018203622203E-01 1.18750936831958E+01 -2.94321661012211E+00 -1.08012831557697E-01 8.49461376310791E+00 3.21207564715272E+00 2.91018203622203E-01 1.18750936831958E+01 2.94321661012211E+00 -1.08012831557697E-01 1.35772953815554E+01 0.00000000000000E+00 -2.65110247093495E-01 1.69543099553870E+01 0.00000000000000E+00 -7.29192191307293E-01 7.34379750039191E+00 -2.12118268261596E+00 3.35680870684339E+00 6.37397530763291E+00 0.00000000000000E+00 2.55573206599623E+00 7.34379750039191E+00 2.12118268261596E+00 3.35680870684339E+00 Reduced coordinates (xred) 1.57617032992010E-01 1.57617032992010E-01 1.15511452862175E-02 6.86506910193346E-01 1.43147463137112E-01 9.71453606949646E-03 8.28849456050581E-01 3.30970599660547E-01 -3.60559763985720E-03 1.43147463137112E-01 6.86506910193346E-01 9.71453606949646E-03 3.30970599660547E-01 8.28849456050581E-01 -3.60559763985720E-03 6.63035589694992E-01 6.63035589694992E-01 -8.84969746128411E-03 8.27949203669297E-01 8.27949203669297E-01 -2.43413083988586E-02 5.38039253542020E-01 1.79216866979258E-01 1.12054293701035E-01 3.11267624223518E-01 3.11267624223518E-01 8.53133963101506E-02 1.79216866979258E-01 5.38039253542020E-01 1.12054293701035E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07057E-02 3.87437E-03 (free atoms) 2.76007378017664E-03 -0.00000000000000E+00 8.19945061544759E-04 2.03176780804968E-03 3.08392288199187E-03 3.34879839111698E-05 -1.33693550806383E-03 1.80093624838488E-04 2.38265995299411E-04 2.03176780804968E-03 -3.08392288199187E-03 3.34879839111698E-05 -1.33693550806383E-03 -1.80093624838488E-04 2.38265995299411E-04 -1.11496636326900E-03 -0.00000000000000E+00 -1.33522126572598E-05 -2.19971530663560E-03 -0.00000000000000E+00 -1.12697052062638E-03 4.93530506610558E-03 -9.74203506921261E-03 2.82646429333871E-03 -1.07056668424549E-02 -0.00000000000000E+00 -5.87605887335971E-03 4.93530506610558E-03 9.74203506921261E-03 2.82646429333871E-03 Reduced forces (fred) -2.82596723092824E-02 -2.82596723092824E-02 -2.45630812601451E-02 -2.57209253665945E-03 -3.90333840099554E-02 -1.00319900518554E-03 1.47531579397855E-02 1.26239068531055E-02 -7.13773065849400E-03 -3.90333840099554E-02 -2.57209253665945E-03 -1.00319900518554E-03 1.26239068531055E-02 1.47531579397855E-02 -7.13773065849400E-03 1.14158484777309E-02 1.14158484777309E-02 3.99992023715736E-04 2.25223087098984E-02 2.25223087098984E-02 3.37606380893152E-02 -1.08121448379417E-01 7.05885728769712E-03 -8.46723462000968E-02 1.09612517967097E-01 1.09612517967097E-01 1.76029002874667E-01 7.05885728769712E-03 -1.08121448379417E-01 -8.46723462000968E-02 Scale of Primitive Cell (acell) [bohr] 1.18230231002878E+01 1.18230231002878E+01 2.99569842080258E+01 Real space primitive translations (rprimd) [bohr] 1.02387380048492E+01 -5.91151155014388E+00 0.00000000000000E+00 1.02387380048492E+01 5.91151155014388E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99569842080258E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62637789486473E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18227629909183E+01 1.18227629909183E+01 2.99569842080258E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.00806244217640E-05 0.00000000000000E+00 -2.87632798086252E-06 0.00000000000000E+00 -1.34302796078776E-05 0.00000000000000E+00 -2.87632798086252E-06 0.00000000000000E+00 3.09868799487524E-05 Total energy (etotal) [Ha]= -7.66755193281281E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.38384E-04 Relative = 5.71738E-06 --- Iteration: (145/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.681002617573 -7.668E+01 5.491E-05 1.937E+00 7.717E-02 8.211E-02 ETOT 2 -76.676446213283 4.556E-03 1.330E-05 2.857E-01 7.255E-02 1.195E-02 ETOT 3 -76.676000071591 4.461E-04 3.205E-05 5.047E-02 1.510E-02 7.868E-03 ETOT 4 -76.675895259255 1.048E-04 4.231E-06 6.049E-03 5.731E-03 3.592E-03 ETOT 5 -76.675891724131 3.535E-06 1.018E-06 1.351E-03 1.352E-03 3.166E-03 ETOT 6 -76.675889982023 1.742E-06 7.079E-07 6.187E-04 6.755E-04 2.541E-03 ETOT 7 -76.675892378663 -2.397E-06 3.302E-07 2.269E-04 3.797E-04 2.357E-03 ETOT 8 -76.675896324576 -3.946E-06 1.483E-07 1.343E-04 2.546E-04 2.134E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.546E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.09150528E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.10542061E-05 sigma(3 1)= 6.13049310E-08 sigma(3 3)= -3.69431304E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87586111 2 1.90363 0.88560346 3 1.20000 2.58989850 4 1.90363 0.88560346 5 1.20000 2.58989850 6 1.90363 0.90148448 7 1.20000 2.58687873 8 1.41465 4.66701167 9 1.50737 2.64172279 10 1.41465 4.66701167 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634045101017385 Compensation charge over fine fft grid = 1.634093146103283 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33772 0.04062 0.00000 -0.00002 0.00014 0.00000 -0.00092 0.00222 0.04062 38.79355 0.00000 -0.00014 0.00003 0.00000 0.01958 -0.04163 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01377 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01404 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01388 0.00000 0.00000 -0.01377 0.00000 0.00000 19.66379 0.00000 0.00000 -0.00092 0.01958 0.00000 -0.01404 0.00018 0.00000 19.57550 0.03827 0.00222 -0.04163 0.00000 0.00018 -0.01388 0.00000 0.03827 19.61642 Atom # 10 0.64668 -1.86293 0.00204 0.00190 0.00085 -0.01450 -0.01353 -0.00604 -1.86293 5.43634 -0.00553 -0.00515 -0.00231 0.03954 0.03683 0.01654 0.00204 -0.00553 -0.36379 -0.00077 -0.00155 1.26281 0.00415 0.00836 0.00190 -0.00515 -0.00077 -0.36260 0.00032 0.00415 1.25652 -0.00185 0.00085 -0.00231 -0.00155 0.00032 -0.36191 0.00836 -0.00185 1.25281 -0.01450 0.03954 1.26281 0.00415 0.00836 -1.84085 -0.02141 -0.04304 -0.01353 0.03683 0.00415 1.25652 -0.00185 -0.02141 -1.80890 0.01003 -0.00604 0.01654 0.00836 -0.00185 1.25281 -0.04304 0.01003 -1.78988 Augmentation waves occupancies Rhoij: Atom # 1 1.18214 -0.00147 0.00000 0.03138 -0.04699 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17763 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03138 -0.00000 0.00000 0.63811 0.23455 0.00000 -0.00060 -0.00036 -0.04699 0.00025 0.00000 0.23455 0.88354 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00473 0.03319 0.00155 -0.00274 0.01043 -0.00985 -0.00911 -0.00342 0.03319 0.00235 -0.02879 -0.02539 -0.01153 -0.00151 -0.00107 -0.00068 0.00155 -0.02879 1.87929 -0.02229 -0.01428 0.05190 0.00562 0.01359 -0.00274 -0.02539 -0.02229 1.80409 0.06904 0.00556 0.03539 0.00041 0.01043 -0.01153 -0.01428 0.06904 1.82208 0.01369 0.00040 0.03174 -0.00985 -0.00151 0.05190 0.00556 0.01369 0.00191 0.00039 0.00070 -0.00911 -0.00107 0.00562 0.03539 0.00040 0.00039 0.00104 0.00010 -0.00342 -0.00068 0.01359 0.00041 0.03174 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22779537350188E+00 0.00000000000000E+00 3.69956189377914E-01 8.49437706981857E+00 -3.20205961900373E+00 2.80167559309719E-01 1.18722484583368E+01 -2.94644417576200E+00 -1.23704249933676E-01 8.49437706981857E+00 3.20205961900373E+00 2.80167559309719E-01 1.18722484583368E+01 2.94644417576200E+00 -1.23704249933676E-01 1.35730396723569E+01 0.00000000000000E+00 -2.66756419429683E-01 1.69522077956607E+01 0.00000000000000E+00 -7.34015058720959E-01 7.37286264772440E+00 -2.13595885238707E+00 3.35852742344713E+00 6.35497150339265E+00 0.00000000000000E+00 2.59044963781053E+00 7.37286264772440E+00 2.13595885238707E+00 3.35852742344713E+00 Reduced coordinates (xred) 1.57582426025355E-01 1.57582426025355E-01 1.23461179098650E-02 6.85455943058066E-01 1.43942696784418E-01 9.34970631947855E-03 8.28751067370866E-01 3.30465982011529E-01 -4.12823815220037E-03 1.43942696784418E-01 6.85455943058066E-01 9.34970631947855E-03 3.30465982011529E-01 8.28751067370866E-01 -4.12823815220037E-03 6.62641918898316E-01 6.62641918898316E-01 -8.90215193596348E-03 8.27614430845395E-01 8.27614430845395E-01 -2.44954314126321E-02 5.40556797973995E-01 1.79336161981300E-01 1.12080232102933E-01 3.10252575193497E-01 3.10252575193497E-01 8.64480648958839E-02 1.79336161981300E-01 5.40556797973995E-01 1.12080232102933E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.13403E-03 8.35258E-04 (free atoms) 2.40648821658721E-04 -0.00000000000000E+00 3.92350208524198E-04 7.92508319343311E-04 -1.31087136322698E-05 2.57311250950453E-04 -4.75257585686374E-05 -1.51452030710738E-04 -6.97489842995917E-04 7.92508319343311E-04 1.31087136322698E-05 2.57311250950453E-04 -4.75257585686374E-05 1.51452030710738E-04 -6.97489842995917E-04 -1.49636970729490E-04 -0.00000000000000E+00 1.11455352862323E-03 -1.09695851850932E-03 -0.00000000000000E+00 -2.13402771981456E-03 -2.10974295475464E-04 6.85057354111865E-05 1.82055887629647E-03 -6.20698630183247E-05 -0.00000000000000E+00 -2.13363658583488E-03 -2.10974295475464E-04 -6.85057354111865E-05 1.82055887629647E-03 Reduced forces (fred) -2.46463128148476E-03 -2.46463128148476E-03 -1.17569254649075E-02 -8.19407485515697E-03 -8.03904676353476E-03 -7.71043096953013E-03 -4.08821265674682E-04 1.38230179582804E-03 2.09005524107611E-02 -8.03904676353476E-03 -8.19407485515697E-03 -7.71043096953013E-03 1.38230179582804E-03 -4.08821265674682E-04 2.09005524107611E-02 1.53252343553769E-03 1.53252343553769E-03 -3.33980267576812E-02 1.12346208910318E-02 1.12346208910318E-02 6.39469644639144E-02 2.56580239546131E-03 1.75563034319922E-03 -5.45537495535019E-02 6.35695304793084E-04 6.35695304793084E-04 6.39352439832163E-02 1.75563034319922E-03 2.56580239546131E-03 -5.45537495535019E-02 Scale of Primitive Cell (acell) [bohr] 1.18263390269335E+01 1.18263390269335E+01 2.99653860491893E+01 Real space primitive translations (rprimd) [bohr] 1.02416095973244E+01 -5.91316951346673E+00 0.00000000000000E+00 1.02416095973244E+01 5.91316951346673E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99653860491893E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62942995079512E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18260788446128E+01 1.18260788446128E+01 2.99653860491893E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.09150528243656E-05 0.00000000000000E+00 6.13049310323388E-08 0.00000000000000E+00 -7.10542061485451E-05 0.00000000000000E+00 6.13049310323388E-08 0.00000000000000E+00 -3.69431304192071E-05 Total energy (etotal) [Ha]= -7.66758963245758E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.76996E-04 Relative =-4.91677E-06 --- Iteration: (146/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676510654711 -7.668E+01 8.930E-06 2.733E-01 2.617E-02 2.596E-02 ETOT 2 -76.675906629194 6.040E-04 1.856E-06 3.097E-02 2.396E-02 3.953E-03 ETOT 3 -76.675861960594 4.467E-05 3.703E-06 7.341E-03 6.436E-03 3.756E-03 ETOT 4 -76.675849730062 1.223E-05 8.343E-07 6.995E-04 1.870E-03 2.357E-03 ETOT 5 -76.675850541962 -8.119E-07 1.863E-07 1.659E-04 5.055E-04 2.285E-03 ETOT 6 -76.675851135984 -5.940E-07 2.081E-07 6.567E-05 2.126E-04 2.310E-03 ETOT 7 -76.675851933488 -7.975E-07 6.449E-08 1.913E-05 1.181E-04 2.321E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.181E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.42028377E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.18560695E-05 sigma(3 1)= 7.41992869E-07 sigma(3 3)= -1.34213229E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87576566 2 1.90363 0.88676812 3 1.20000 2.58673166 4 1.90363 0.88676812 5 1.20000 2.58673166 6 1.90363 0.90168025 7 1.20000 2.58145735 8 1.41465 4.65825104 9 1.50737 2.63569403 10 1.41465 4.65825104 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633094989124913 Compensation charge over fine fft grid = 1.633094677302071 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33778 0.04126 0.00000 -0.00002 0.00014 0.00000 -0.00086 0.00221 0.04126 38.78882 0.00000 -0.00014 0.00002 0.00000 0.01842 -0.04126 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01281 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01307 0.00018 0.00014 0.00002 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01292 0.00000 0.00000 -0.01281 0.00000 0.00000 19.63221 0.00000 0.00000 -0.00086 0.01842 0.00000 -0.01307 0.00018 0.00000 19.54459 0.03843 0.00221 -0.04126 0.00000 0.00018 -0.01292 0.00000 0.03843 19.58508 Atom # 10 0.64687 -1.86357 0.00203 0.00188 0.00086 -0.01446 -0.01337 -0.00614 -1.86357 5.43845 -0.00552 -0.00509 -0.00236 0.03946 0.03639 0.01683 0.00203 -0.00552 -0.36412 -0.00074 -0.00157 1.26462 0.00400 0.00844 0.00188 -0.00509 -0.00074 -0.36294 0.00033 0.00400 1.25838 -0.00188 0.00086 -0.00236 -0.00157 0.00033 -0.36225 0.00844 -0.00188 1.25468 -0.01446 0.03946 1.26462 0.00400 0.00844 -1.85048 -0.02064 -0.04349 -0.01337 0.03639 0.00400 1.25838 -0.00188 -0.02064 -1.81881 0.01015 -0.00614 0.01683 0.00844 -0.00188 1.25468 -0.04349 0.01015 -1.79980 Augmentation waves occupancies Rhoij: Atom # 1 1.18134 -0.00147 0.00000 0.02987 -0.04607 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17374 0.00000 0.00000 -0.00167 0.00000 0.00000 0.02987 -0.00000 0.00000 0.63918 0.23491 0.00000 -0.00060 -0.00037 -0.04607 0.00025 0.00000 0.23491 0.88197 0.00000 -0.00037 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00037 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00439 0.03312 0.00268 -0.00300 0.01099 -0.00976 -0.00901 -0.00346 0.03312 0.00234 -0.02875 -0.02508 -0.01176 -0.00150 -0.00105 -0.00069 0.00268 -0.02875 1.87722 -0.02284 -0.01561 0.05174 0.00536 0.01370 -0.00300 -0.02508 -0.02284 1.80206 0.06859 0.00529 0.03527 0.00036 0.01099 -0.01176 -0.01561 0.06859 1.82348 0.01379 0.00036 0.03182 -0.00976 -0.00150 0.05174 0.00529 0.01379 0.00191 0.00038 0.00071 -0.00901 -0.00105 0.00536 0.03527 0.00036 0.00038 0.00103 0.00010 -0.00346 -0.00069 0.01370 0.00036 0.03182 0.00071 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22618489653364E+00 0.00000000000000E+00 3.78039870071478E-01 8.49364716222220E+00 -3.19787981774379E+00 2.75090620911432E-01 1.18714020861099E+01 -2.94707061183324E+00 -1.31604613863525E-01 8.49364716222220E+00 3.19787981774379E+00 2.75090620911432E-01 1.18714020861099E+01 2.94707061183324E+00 -1.31604613863525E-01 1.35728898486997E+01 0.00000000000000E+00 -2.65723773229428E-01 1.69533798433091E+01 0.00000000000000E+00 -7.30493341435885E-01 7.38280790536801E+00 -2.13903244757488E+00 3.35720305534673E+00 6.34846982501407E+00 0.00000000000000E+00 2.60732229678828E+00 7.38280790536801E+00 2.13903244757488E+00 3.35720305534673E+00 Reduced coordinates (xred) 1.57487905851694E-01 1.57487905851694E-01 1.26146119405897E-02 6.84997737198003E-01 1.44245934520124E-01 9.17935304188275E-03 8.28679074364309E-01 3.30338349636203E-01 -4.39144456685382E-03 1.44245934520124E-01 6.84997737198003E-01 9.17935304188275E-03 3.30338349636203E-01 8.28679074364309E-01 -4.39144456685382E-03 6.62567728503141E-01 6.62567728503141E-01 -8.86679566905127E-03 8.27588118554455E-01 8.27588118554455E-01 -2.43754449118186E-02 5.41247593440917E-01 1.79543677741961E-01 1.12024728346652E-01 3.09903880331960E-01 3.09903880331960E-01 8.70023549944942E-02 1.79543677741961E-01 5.41247593440917E-01 1.12024728346652E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.32141E-03 1.12784E-03 (free atoms) -3.36490058837365E-04 -0.00000000000000E+00 -2.58863513300905E-04 8.38519743916302E-04 -9.06532092350794E-04 -4.38282301808265E-05 2.71575210641995E-04 -2.37911818945539E-04 1.58787967983058E-04 8.38519743916302E-04 9.06532092350794E-04 -4.38282301808265E-05 2.71575210641995E-04 2.37911818945539E-04 1.58787967983058E-04 1.59222710802106E-04 -0.00000000000000E+00 1.30129221645324E-04 -1.36304043097499E-03 -0.00000000000000E+00 -1.42196260069762E-03 -1.50064798651504E-03 2.31416470947896E-03 1.69910932901630E-03 2.32141384292374E-03 -0.00000000000000E+00 -2.07744124128386E-03 -1.50064798651504E-03 -2.31416470947896E-03 1.69910932901630E-03 Reduced forces (fred) 3.44654765641848E-03 3.44654765641848E-03 7.75772805342008E-03 -1.39496776498232E-02 -3.22763967266070E-03 1.31346239750027E-03 -4.18860293022657E-03 -1.37469310897032E-03 -4.75862302129788E-03 -3.22763967266070E-03 -1.39496776498232E-02 1.31346239750027E-03 -1.37469310897032E-03 -4.18860293022657E-03 -4.75862302129788E-03 -1.63086143661923E-03 -1.63086143661923E-03 -3.89976594404863E-03 1.39611369774554E-02 1.39611369774554E-02 4.26139590615976E-02 2.90560314899019E-02 1.68517268654791E-03 -5.09196060095791E-02 -2.37774140120236E-02 -2.37774140120236E-02 6.22576120957843E-02 1.68517268654791E-03 2.90560314899019E-02 -5.09196060095791E-02 Scale of Primitive Cell (acell) [bohr] 1.18275327124475E+01 1.18275327124475E+01 2.99684105901879E+01 Real space primitive translations (rprimd) [bohr] 1.02426433289796E+01 -5.91376635622377E+00 0.00000000000000E+00 1.02426433289796E+01 5.91376635622377E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99684105901879E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63052906572405E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18272725038655E+01 1.18272725038655E+01 2.99684105901879E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.42028377424065E-05 0.00000000000000E+00 7.41992869373479E-07 0.00000000000000E+00 -4.18560695342451E-05 0.00000000000000E+00 7.41992869373479E-07 0.00000000000000E+00 -1.34213228797284E-05 Total energy (etotal) [Ha]= -7.66758519334882E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.43911E-05 Relative = 5.78945E-07 --- Iteration: (147/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676387194271 -7.668E+01 5.072E+02 1.681E-01 2.261E-02 2.411E-02 ETOT 2 -76.675940334380 4.469E-04 8.079E-02 1.517E-02 2.082E-02 3.647E-03 ETOT 3 -76.675910192678 3.014E-05 3.588E-03 1.532E-03 2.476E-03 2.728E-03 ETOT 4 -76.675905109770 5.083E-06 1.268E-04 3.458E-04 1.082E-03 2.568E-03 ETOT 5 -76.675904875495 2.343E-07 1.357E-05 1.168E-04 5.076E-04 2.627E-03 ETOT 6 -76.675904800763 7.473E-08 2.384E-06 5.273E-05 1.348E-04 2.680E-03 ETOT 7 -76.675905257371 -4.566E-07 2.729E-07 1.963E-05 1.447E-04 2.659E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.447E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.14063959E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.26375040E-05 sigma(3 1)= 3.25153555E-08 sigma(3 3)= 8.18042193E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87697247 2 1.90363 0.88635239 3 1.20000 2.59007123 4 1.90363 0.88635239 5 1.20000 2.59007123 6 1.90363 0.90140394 7 1.20000 2.58668514 8 1.41465 4.66778113 9 1.50737 2.64046911 10 1.41465 4.66778113 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634647259102945 Compensation charge over fine fft grid = 1.634570288241303 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04169 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00222 0.04169 38.78378 0.00000 -0.00014 0.00003 0.00000 0.01945 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01220 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01247 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01231 0.00000 0.00000 -0.01220 0.00000 0.00000 19.61088 0.00000 0.00000 -0.00091 0.01945 0.00000 -0.01247 0.00018 0.00000 19.52262 0.03825 0.00222 -0.04158 0.00000 0.00018 -0.01231 0.00000 0.03825 19.56343 Atom # 10 0.64701 -1.86402 0.00205 0.00190 0.00085 -0.01453 -0.01350 -0.00608 -1.86402 5.43995 -0.00555 -0.00514 -0.00233 0.03964 0.03676 0.01665 0.00205 -0.00555 -0.36442 -0.00076 -0.00156 1.26623 0.00411 0.00839 0.00190 -0.00514 -0.00076 -0.36323 0.00033 0.00411 1.25990 -0.00186 0.00085 -0.00233 -0.00156 0.00033 -0.36254 0.00839 -0.00186 1.25620 -0.01453 0.03964 1.26623 0.00411 0.00839 -1.85884 -0.02122 -0.04320 -0.01350 0.03676 0.00411 1.25990 -0.00186 -0.02122 -1.82676 0.01008 -0.00608 0.01665 0.00839 -0.00186 1.25620 -0.04320 0.01008 -1.80776 Augmentation waves occupancies Rhoij: Atom # 1 1.18255 -0.00147 0.00000 0.03119 -0.04676 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17764 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03119 -0.00000 0.00000 0.63843 0.23435 0.00000 -0.00060 -0.00036 -0.04676 0.00025 0.00000 0.23435 0.88325 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00493 0.03325 0.00140 -0.00294 0.01034 -0.00988 -0.00910 -0.00345 0.03325 0.00235 -0.02886 -0.02533 -0.01160 -0.00151 -0.00107 -0.00068 0.00140 -0.02886 1.88030 -0.02202 -0.01412 0.05197 0.00556 0.01364 -0.00294 -0.02533 -0.02202 1.80418 0.06913 0.00550 0.03539 0.00039 0.01034 -0.01160 -0.01412 0.06913 1.82318 0.01374 0.00039 0.03180 -0.00988 -0.00151 0.05197 0.00550 0.01374 0.00192 0.00039 0.00070 -0.00910 -0.00107 0.00556 0.03539 0.00039 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01364 0.00039 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22678047305706E+00 0.00000000000000E+00 3.71390725110297E-01 8.49382764901408E+00 -3.20118301047542E+00 2.78917416562736E-01 1.18721485792960E+01 -2.94637067339287E+00 -1.26004016205691E-01 8.49382764901408E+00 3.20118301047542E+00 2.78917416562736E-01 1.18721485792960E+01 2.94637067339287E+00 -1.26004016205691E-01 1.35735638990150E+01 0.00000000000000E+00 -2.66239992558559E-01 1.69530976082925E+01 0.00000000000000E+00 -7.31124209014731E-01 7.37454947716766E+00 -2.13546547956523E+00 3.35736899112212E+00 6.35420174849016E+00 0.00000000000000E+00 2.59518480499154E+00 7.37454947716766E+00 2.13546547956523E+00 3.35736899112212E+00 Reduced coordinates (xred) 1.57530069157282E-01 1.57530069157282E-01 1.23937700061098E-02 6.85342776107707E-01 1.43987429731534E-01 9.30782078779771E-03 8.28725198817474E-01 3.30461428446436E-01 -4.20491059984246E-03 1.43987429731534E-01 6.85342776107707E-01 9.30782078779771E-03 3.30461428446436E-01 8.28725198817474E-01 -4.20491059984246E-03 6.62655695848080E-01 6.62655695848080E-01 -8.88475939516048E-03 8.27643113922256E-01 8.27643113922256E-01 -2.43985233872937E-02 5.40587792212982E-01 1.79457031934236E-01 1.12039575272794E-01 3.10209463964759E-01 3.10209463964759E-01 8.66045418524224E-02 1.79457031934236E-01 5.40587792212982E-01 1.12039575272794E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.65908E-03 8.14783E-04 (free atoms) 2.45084130679684E-04 -2.71050543121376E-21 -2.61718845065308E-04 1.11797844928044E-03 -1.64147796975508E-04 -2.08255006951446E-04 -5.57987918812301E-05 -1.00423465956909E-04 5.12864434475926E-04 1.11797844928044E-03 1.64147796975508E-04 -2.08255006951446E-04 -5.57987918812301E-05 1.00423465956909E-04 5.12864434475926E-04 -1.49603893105869E-04 -2.71050543121376E-21 -2.45692819411623E-04 -1.42386219766627E-03 -2.71050543121376E-21 -9.71919630862872E-04 -2.06499649190769E-04 -6.96709812300027E-05 1.76459629090817E-03 -3.82978056324417E-04 -2.71050543121376E-21 -2.65908014152549E-03 -2.06499649190769E-04 6.96709812300027E-05 1.76459629090817E-03 Reduced forces (fred) -2.51010074255658E-03 -2.51010074255658E-03 7.84264607104351E-03 -1.24207540391408E-02 -1.04794519262036E-02 6.24055295534923E-03 -2.23519334407301E-05 1.16531119846054E-03 -1.53684548050672E-02 -1.04794519262036E-02 -1.24207540391408E-02 6.24055295534923E-03 1.16531119846054E-03 -2.23519334407301E-05 -1.53684548050672E-02 1.53221198832000E-03 1.53221198832000E-03 7.36241146242770E-03 1.45829007767602E-02 1.45829007767602E-02 2.91244662662893E-02 1.70294283200724E-03 2.52691016854356E-03 -5.28777519418426E-02 3.92238167725024E-03 3.92238167725024E-03 7.96817837833606E-02 2.52691016854356E-03 1.70294283200724E-03 -5.28777519418426E-02 Scale of Primitive Cell (acell) [bohr] 1.18265499062828E+01 1.18265499062828E+01 2.99659203718650E+01 Real space primitive translations (rprimd) [bohr] 1.02417922188409E+01 -5.91327495314141E+00 0.00000000000000E+00 1.02417922188409E+01 5.91327495314141E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99659203718650E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62962410694248E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18262897193228E+01 1.18262897193228E+01 2.99659203718650E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.14063959281960E-06 0.00000000000000E+00 3.25153555361956E-08 0.00000000000000E+00 -2.26375039615690E-05 0.00000000000000E+00 3.25153555361956E-08 0.00000000000000E+00 8.18042192798616E-06 Total energy (etotal) [Ha]= -7.66759052573713E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.33239E-05 Relative =-6.95445E-07 --- Iteration: (148/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676184190281 -7.668E+01 2.908E-04 1.074E-01 1.719E-02 1.740E-02 ETOT 2 -76.675879558578 3.046E-04 2.133E-06 1.034E-02 1.850E-02 4.306E-03 ETOT 3 -76.675859542037 2.002E-05 5.776E-07 5.791E-04 1.735E-03 4.034E-03 ETOT 4 -76.675856816661 2.725E-06 1.618E-07 1.421E-04 8.413E-04 4.262E-03 ETOT 5 -76.675856942864 -1.262E-07 5.199E-08 7.825E-05 4.061E-04 4.360E-03 ETOT 6 -76.675856992812 -4.995E-08 3.303E-08 3.347E-05 6.117E-05 4.380E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.117E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.08923368E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.92181102E-05 sigma(3 1)= -7.69961285E-07 sigma(3 3)= 6.17352848E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87768402 2 1.90363 0.88741342 3 1.20000 2.58661951 4 1.90363 0.88741342 5 1.20000 2.58661951 6 1.90363 0.90198972 7 1.20000 2.58414165 8 1.41465 4.67312224 9 1.50737 2.65579666 10 1.41465 4.67312224 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636801004068562 Compensation charge over fine fft grid = 1.636711345254182 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04154 0.00000 -0.00002 0.00014 0.00000 -0.00093 0.00223 0.04154 38.78447 0.00000 -0.00014 0.00004 0.00000 0.01982 -0.04186 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01270 0.00018 0.00014 0.00004 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61849 0.00000 0.00000 -0.00093 0.01982 0.00000 -0.01270 0.00018 0.00000 19.52967 0.03803 0.00223 -0.04186 0.00000 0.00018 -0.01254 0.00000 0.03803 19.57058 Atom # 10 0.64699 -1.86397 0.00207 0.00191 0.00085 -0.01468 -0.01359 -0.00606 -1.86397 5.43977 -0.00560 -0.00517 -0.00232 0.04001 0.03698 0.01659 0.00207 -0.00560 -0.36447 -0.00078 -0.00156 1.26648 0.00419 0.00838 0.00191 -0.00517 -0.00078 -0.36326 0.00033 0.00419 1.26003 -0.00186 0.00085 -0.00232 -0.00156 0.00033 -0.36256 0.00838 -0.00186 1.25633 -0.01468 0.04001 1.26648 0.00419 0.00838 -1.86003 -0.02161 -0.04314 -0.01359 0.03698 0.00419 1.26003 -0.00186 -0.02161 -1.82732 0.01009 -0.00606 0.01659 0.00838 -0.00186 1.25633 -0.04314 0.01009 -1.80830 Augmentation waves occupancies Rhoij: Atom # 1 1.18353 -0.00147 0.00000 0.03166 -0.04757 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18089 0.00000 0.00000 -0.00168 0.00000 0.00000 0.03166 -0.00000 0.00000 0.63758 0.23325 0.00000 -0.00060 -0.00036 -0.04757 0.00026 0.00000 0.23325 0.88305 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00571 0.03351 -0.00039 -0.00349 0.00944 -0.01008 -0.00919 -0.00349 0.03351 0.00237 -0.02908 -0.02547 -0.01154 -0.00152 -0.00108 -0.00068 -0.00039 -0.02908 1.88545 -0.02062 -0.01203 0.05234 0.00570 0.01366 -0.00349 -0.02547 -0.02062 1.80646 0.06993 0.00565 0.03553 0.00040 0.00944 -0.01154 -0.01203 0.06993 1.82437 0.01375 0.00039 0.03187 -0.01008 -0.00152 0.05234 0.00565 0.01375 0.00194 0.00040 0.00070 -0.00919 -0.00108 0.00570 0.03553 0.00039 0.00040 0.00105 0.00010 -0.00349 -0.00068 0.01366 0.00040 0.03187 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22593240540074E+00 0.00000000000000E+00 3.66325561619498E-01 8.49296326301400E+00 -3.20352339648137E+00 2.81332216431189E-01 1.18728200984237E+01 -2.94549229687583E+00 -1.23288265575001E-01 8.49296326301400E+00 3.20352339648137E+00 2.81332216431189E-01 1.18728200984237E+01 2.94549229687583E+00 -1.23288265575001E-01 1.35752002828820E+01 0.00000000000000E+00 -2.66091642226800E-01 1.69541026508009E+01 0.00000000000000E+00 -7.27028101295290E-01 7.36812374618616E+00 -2.13050331643348E+00 3.35537593540435E+00 6.35960037547867E+00 0.00000000000000E+00 2.58916199041226E+00 7.36812374618616E+00 2.13050331643348E+00 3.35537593540435E+00 Reduced coordinates (xred) 1.57498627361330E-01 1.57498627361330E-01 1.22255123707311E-02 6.85541824648742E-01 1.43756429657821E-01 9.38899943825715E-03 8.28736121363033E-01 3.30589390404745E-01 -4.11454283804184E-03 1.43756429657821E-01 6.85541824648742E-01 9.38899943825715E-03 3.30589390404745E-01 8.28736121363033E-01 -4.11454283804184E-03 6.62777498725503E-01 6.62777498725503E-01 -8.88037037167200E-03 8.27744527806530E-01 8.27744527806530E-01 -2.42633656438285E-02 5.39888656050747E-01 1.79574265311102E-01 1.11980146363218E-01 3.10492658813184E-01 3.10492658813184E-01 8.64090177154786E-02 1.79574265311102E-01 5.39888656050747E-01 1.11980146363218E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.38049E-03 1.76119E-03 (free atoms) 1.06522215088220E-03 -0.00000000000000E+00 1.24553288723171E-04 1.85443518171704E-03 8.92342571863729E-04 -2.51754015831321E-04 -5.17658215773799E-04 -2.76603706190378E-05 3.45645654341989E-04 1.85443518171704E-03 -8.92342571863729E-04 -2.51754015831321E-04 -5.17658215773799E-04 2.76603706190378E-05 3.45645654341989E-04 -6.89867557371771E-04 -0.00000000000000E+00 2.36490878679460E-05 -1.91125157168986E-03 -0.00000000000000E+00 -1.45117700495838E-03 1.47329900944186E-03 -3.23897755717635E-03 2.74783958286310E-03 -4.08425497259079E-03 -0.00000000000000E+00 -4.38048781438028E-03 1.47329900944186E-03 3.23897755717635E-03 2.74783958286310E-03 Reduced forces (fred) -1.09090939808574E-02 -1.09090939808574E-02 -3.73211789080563E-03 -1.37152054042246E-02 -2.42678719510581E-02 7.54356369228045E-03 5.13785956104167E-03 5.46496562647895E-03 -1.03569351212882E-02 -2.42678719510581E-02 -1.37152054042246E-02 7.54356369228045E-03 5.46496562647895E-03 5.13785956104167E-03 -1.03569351212882E-02 7.06503334678162E-03 7.06503334678162E-03 -7.08621866495737E-04 1.95734035378052E-02 1.95734035378052E-02 4.34831044483160E-02 -3.42400216528380E-02 4.06348553294123E-03 -8.23363346997634E-02 4.18274453839294E-02 4.18274453839294E-02 1.31257047566528E-01 4.06348553294123E-03 -3.42400216528380E-02 -8.23363346997634E-02 Scale of Primitive Cell (acell) [bohr] 1.18258019728828E+01 1.18258019728828E+01 2.99640252703447E+01 Real space primitive translations (rprimd) [bohr] 1.02411445085165E+01 -5.91290098644141E+00 0.00000000000000E+00 1.02411445085165E+01 5.91290098644141E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99640252703447E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62893551759723E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18255418023775E+01 1.18255418023775E+01 2.99640252703447E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.08923367788470E-06 0.00000000000000E+00 -7.69961284906484E-07 0.00000000000000E+00 -2.92181101559728E-05 0.00000000000000E+00 -7.69961284906484E-07 0.00000000000000E+00 6.17352848479278E-06 Total energy (etotal) [Ha]= -7.66758569928117E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.82646E-05 Relative = 6.29462E-07 --- Iteration: (149/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676235873380 -7.668E+01 3.303E-06 1.337E-01 1.692E-02 1.906E-02 ETOT 2 -76.675956095011 2.798E-04 7.193E-07 2.996E-02 1.887E-02 3.286E-03 ETOT 3 -76.675910758958 4.534E-05 2.758E-06 2.925E-03 4.196E-03 3.908E-03 ETOT 4 -76.675905337998 5.421E-06 1.976E-07 7.492E-04 1.541E-03 3.096E-03 ETOT 5 -76.675904650209 6.878E-07 5.957E-08 9.180E-05 3.539E-04 2.866E-03 ETOT 6 -76.675904620218 2.999E-08 3.918E-08 4.018E-05 1.730E-04 2.821E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.730E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.68647212E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.77760742E-05 sigma(3 1)= -2.39286838E-09 sigma(3 3)= -1.50175241E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87684409 2 1.90363 0.88625168 3 1.20000 2.59002431 4 1.90363 0.88625168 5 1.20000 2.59002431 6 1.90363 0.90148618 7 1.20000 2.58642222 8 1.41465 4.66693633 9 1.50737 2.64113050 10 1.41465 4.66693633 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634673135658292 Compensation charge over fine fft grid = 1.634587089318658 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04112 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04112 38.78918 0.00000 -0.00014 0.00003 0.00000 0.01927 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01304 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01330 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01315 0.00000 0.00000 -0.01304 0.00000 0.00000 19.63925 0.00000 0.00000 -0.00090 0.01927 0.00000 -0.01330 0.00018 0.00000 19.55101 0.03825 0.00222 -0.04158 0.00000 0.00018 -0.01315 0.00000 0.03825 19.59179 Atom # 10 0.64684 -1.86347 0.00205 0.00190 0.00085 -0.01454 -0.01349 -0.00607 -1.86347 5.43814 -0.00555 -0.00514 -0.00233 0.03966 0.03673 0.01665 0.00205 -0.00555 -0.36412 -0.00076 -0.00156 1.26461 0.00411 0.00839 0.00190 -0.00514 -0.00076 -0.36293 0.00033 0.00411 1.25828 -0.00186 0.00085 -0.00233 -0.00156 0.00033 -0.36224 0.00839 -0.00186 1.25458 -0.01454 0.03966 1.26461 0.00411 0.00839 -1.85028 -0.02122 -0.04321 -0.01349 0.03673 0.00411 1.25828 -0.00186 -0.02122 -1.81819 0.01009 -0.00607 0.01665 0.00839 -0.00186 1.25458 -0.04321 0.01009 -1.79917 Augmentation waves occupancies Rhoij: Atom # 1 1.18220 -0.00147 0.00000 0.03097 -0.04691 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17730 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03097 -0.00000 0.00000 0.63823 0.23425 0.00000 -0.00060 -0.00036 -0.04691 0.00025 0.00000 0.23425 0.88279 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00489 0.03326 0.00132 -0.00305 0.01030 -0.00989 -0.00910 -0.00345 0.03326 0.00235 -0.02887 -0.02531 -0.01160 -0.00151 -0.00107 -0.00068 0.00132 -0.02887 1.88053 -0.02195 -0.01401 0.05199 0.00556 0.01365 -0.00305 -0.02531 -0.02195 1.80419 0.06918 0.00550 0.03540 0.00039 0.01030 -0.01160 -0.01401 0.06918 1.82326 0.01374 0.00039 0.03181 -0.00989 -0.00151 0.05199 0.00550 0.01374 0.00192 0.00039 0.00070 -0.00910 -0.00107 0.00556 0.03540 0.00039 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00039 0.03181 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22665224927365E+00 0.00000000000000E+00 3.71410278099623E-01 8.49374092701074E+00 -3.20115840390692E+00 2.78861700761587E-01 1.18721560240797E+01 -2.94634141897045E+00 -1.26164943418197E-01 8.49374092701074E+00 3.20115840390692E+00 2.78861700761587E-01 1.18721560240797E+01 2.94634141897045E+00 -1.26164943418197E-01 1.35736614297863E+01 0.00000000000000E+00 -2.66192842792555E-01 1.69532126353531E+01 0.00000000000000E+00 -7.30701241070946E-01 7.37455732560037E+00 -2.13526972549391E+00 3.35717879368738E+00 6.35427927775332E+00 0.00000000000000E+00 2.59551060261114E+00 7.37455732560037E+00 2.13526972549391E+00 3.35717879368738E+00 Reduced coordinates (xred) 1.57523778005777E-01 1.57523778005777E-01 1.23944200492997E-02 6.85336325490589E-01 1.43985247992400E-01 9.30595963198988E-03 8.28722923872414E-01 3.30464199814729E-01 -4.21028010377736E-03 1.43985247992400E-01 6.85336325490589E-01 9.30595963198988E-03 3.30464199814729E-01 8.28722923872414E-01 -4.21028010377736E-03 6.62660325503799E-01 6.62660325503799E-01 -8.88318418264978E-03 8.27648564935144E-01 8.27648564935144E-01 -2.43844035730984E-02 5.40571515803242E-01 1.79473931492947E-01 1.12033205872675E-01 3.10213187231704E-01 3.10213187231704E-01 8.66153969022488E-02 1.79473931492947E-01 5.40571515803242E-01 1.12033205872675E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.82075E-03 9.16338E-04 (free atoms) 3.81694946826653E-04 -0.00000000000000E+00 7.74199998106417E-05 1.04151764495910E-03 -2.46290754450603E-05 -8.49177368453059E-05 -8.78840274715555E-05 -1.55734688294217E-04 -7.79656850151544E-05 1.04151764495910E-03 2.46290754450603E-05 -8.49177368453059E-05 -8.78840274715555E-05 1.55734688294217E-04 -7.79656850151544E-05 -1.11429895586767E-04 -0.00000000000000E+00 4.58015605913995E-04 -1.44582305849910E-03 -0.00000000000000E+00 -1.68024147246186E-03 -6.60585455458388E-05 -2.33333760092404E-04 2.14566250896388E-03 -5.99592136624202E-04 -0.00000000000000E+00 -2.82075230746962E-03 -6.60585455458388E-05 2.33333760092404E-04 2.14566250896388E-03 Reduced forces (fred) -3.90924111364773E-03 -3.90924111364773E-03 -2.31996201078951E-03 -1.08126479567360E-02 -1.05213709089252E-02 2.54463864641151E-03 -2.08120870449308E-05 1.82099234240880E-03 2.33631397342728E-03 -1.05213709089252E-02 -1.08126479567360E-02 2.54463864641151E-03 1.82099234240880E-03 -2.08120870449308E-05 2.33631397342728E-03 1.14124206447798E-03 1.14124206447798E-03 -1.37248619047807E-02 1.48078222945704E-02 1.48078222945704E-02 5.03499921802989E-02 -7.03208921335205E-04 2.05632498589156E-03 -6.42967646725218E-02 6.14089930034030E-03 6.14089930034030E-03 8.45264558406374E-02 2.05632498589156E-03 -7.03208921335205E-04 -6.42967646725218E-02 Scale of Primitive Cell (acell) [bohr] 1.18265522577357E+01 1.18265522577357E+01 2.99659263299381E+01 Real space primitive translations (rprimd) [bohr] 1.02417942551991E+01 -5.91327612886783E+00 0.00000000000000E+00 1.02417942551991E+01 5.91327612886783E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99659263299381E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62962627195890E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18262920707239E+01 1.18262920707239E+01 2.99659263299381E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.68647211933520E-05 0.00000000000000E+00 -2.39286838249396E-09 0.00000000000000E+00 -4.77760742169387E-05 0.00000000000000E+00 -2.39286838249396E-09 0.00000000000000E+00 -1.50175241156752E-05 Total energy (etotal) [Ha]= -7.66759046202183E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.76274E-05 Relative =-6.21152E-07 --- Iteration: (150/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675981125215 -7.668E+01 7.447E-07 3.502E-02 8.118E-03 8.351E-03 ETOT 2 -76.675915382590 6.574E-05 2.039E-07 8.750E-03 9.598E-03 1.658E-03 ETOT 3 -76.675902601025 1.278E-05 7.385E-07 6.478E-04 2.290E-03 2.410E-03 ETOT 4 -76.675901843690 7.573E-07 7.964E-08 2.206E-04 7.727E-04 2.201E-03 ETOT 5 -76.675901690919 1.528E-07 1.340E-08 2.828E-05 1.626E-04 2.101E-03 ETOT 6 -76.675901754715 -6.380E-08 1.313E-08 8.307E-06 9.558E-05 2.073E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.558E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97484601E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78396402E-05 sigma(3 1)= 3.42118482E-07 sigma(3 3)= -7.77043868E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87600325 2 1.90363 0.88607820 3 1.20000 2.59020190 4 1.90363 0.88607820 5 1.20000 2.59020190 6 1.90363 0.90078413 7 1.20000 2.58607552 8 1.41465 4.66384208 9 1.50737 2.63728151 10 1.41465 4.66384208 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633660136618224 Compensation charge over fine fft grid = 1.633605490148300 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04135 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04135 38.78738 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04147 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01269 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01296 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01280 0.00000 0.00000 -0.01269 0.00000 0.00000 19.62773 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01296 0.00018 0.00000 19.53975 0.03834 0.00222 -0.04147 0.00000 0.00018 -0.01280 0.00000 0.03834 19.58047 Atom # 10 0.64690 -1.86366 0.00204 0.00189 0.00086 -0.01448 -0.01345 -0.00609 -1.86366 5.43877 -0.00553 -0.00512 -0.00233 0.03950 0.03661 0.01668 0.00204 -0.00553 -0.36419 -0.00075 -0.00156 1.26498 0.00407 0.00840 0.00189 -0.00512 -0.00075 -0.36300 0.00033 0.00407 1.25871 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36231 0.00840 -0.00187 1.25501 -0.01448 0.03950 1.26498 0.00407 0.00840 -1.85233 -0.02103 -0.04324 -0.01345 0.03661 0.00407 1.25871 -0.00187 -0.02103 -1.82050 0.01009 -0.00609 0.01668 0.00840 -0.00187 1.25501 -0.04324 0.01009 -1.80150 Augmentation waves occupancies Rhoij: Atom # 1 1.18191 -0.00147 0.00000 0.03078 -0.04650 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17585 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03078 -0.00000 0.00000 0.63871 0.23470 0.00000 -0.00060 -0.00036 -0.04650 0.00025 0.00000 0.23470 0.88292 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00455 0.03314 0.00215 -0.00279 0.01071 -0.00981 -0.00906 -0.00344 0.03314 0.00234 -0.02878 -0.02525 -0.01164 -0.00150 -0.00106 -0.00068 0.00215 -0.02878 1.87816 -0.02255 -0.01498 0.05182 0.00549 0.01364 -0.00279 -0.02525 -0.02255 1.80308 0.06884 0.00543 0.03532 0.00038 0.01071 -0.01164 -0.01498 0.06884 1.82273 0.01373 0.00038 0.03177 -0.00981 -0.00150 0.05182 0.00543 0.01373 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00549 0.03532 0.00038 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01364 0.00038 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22717835284338E+00 0.00000000000000E+00 3.73556717641935E-01 8.49396658521463E+00 -3.19982929589564E+00 2.77299287571118E-01 1.18718794205299E+01 -2.94673932302502E+00 -1.27758426482878E-01 8.49396658521463E+00 3.19982929589564E+00 2.77299287571118E-01 1.18718794205299E+01 2.94673932302502E+00 -1.27758426482878E-01 1.35732351325736E+01 0.00000000000000E+00 -2.65489269683650E-01 1.69529474784507E+01 0.00000000000000E+00 -7.32280398195551E-01 7.37747016699302E+00 -2.13769083755620E+00 3.35812250611366E+00 6.35163362483186E+00 0.00000000000000E+00 2.59893805213178E+00 7.37747016699302E+00 2.13769083755620E+00 3.35812250611366E+00 Reduced coordinates (xred) 1.57544661439961E-01 1.57544661439961E-01 1.24656695347620E-02 6.85214078728957E-01 1.44104256758107E-01 9.25353799794296E-03 8.28717812410724E-01 3.30406982979348E-01 -4.26332669070965E-03 1.44104256758107E-01 6.85214078728957E-01 9.25353799794296E-03 3.30406982979348E-01 8.28717812410724E-01 -4.26332669070965E-03 6.62619322456169E-01 6.62619322456169E-01 -8.85943511280647E-03 8.27610401064059E-01 8.27610401064059E-01 -2.44363573711435E-02 5.40901955385645E-01 1.79405949951085E-01 1.12061283980402E-01 3.10074578968698E-01 3.10074578968698E-01 8.67271323714937E-02 1.79405949951085E-01 5.40901955385645E-01 1.12061283980402E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07319E-03 8.27708E-04 (free atoms) -7.68247973300583E-05 -0.00000000000000E+00 -1.74900926970938E-04 8.38236944089623E-04 -5.05061304770625E-04 -4.68626738775200E-05 1.23868820135142E-04 -1.67498248966445E-04 1.73100529615153E-04 8.38236944089623E-04 5.05061304770625E-04 -4.68626738775200E-05 1.23868820135142E-04 1.67498248966445E-04 1.73100529615153E-04 2.68277632494057E-05 -0.00000000000000E+00 1.01365312030197E-04 -1.27291753870183E-03 -0.00000000000000E+00 -1.28328232145963E-03 -8.60656923895947E-04 1.24287432913755E-03 1.58876430051405E-03 1.12001689212485E-03 -0.00000000000000E+00 -2.07318637610299E-03 -8.60656923895947E-04 -1.24287432913755E-03 1.58876430051405E-03 Reduced forces (fred) 7.86847744122473E-04 7.86847744122473E-04 5.24122799899353E-03 -1.15719698870387E-02 -5.59865395888914E-03 1.40432622449950E-03 -2.25917120728665E-03 -2.78184049811167E-04 -5.18727578047831E-03 -5.59865395888914E-03 -1.15719698870387E-02 1.40432622449950E-03 -2.78184049811167E-04 -2.25917120728665E-03 -5.18727578047831E-03 -2.74772804176178E-04 -2.74772804176178E-04 -3.03759803187129E-03 1.30373567987219E-02 1.30373567987219E-02 3.84559153020684E-02 1.61646227954808E-02 1.46525668526731E-03 -4.76102447246563E-02 -1.14713321163907E-02 -1.14713321163907E-02 6.21268432920796E-02 1.46525668526731E-03 1.61646227954808E-02 -4.76102447246563E-02 Scale of Primitive Cell (acell) [bohr] 1.18269126375903E+01 1.18269126375903E+01 2.99668394545698E+01 Real space primitive translations (rprimd) [bohr] 1.02421063441532E+01 -5.91345631879515E+00 0.00000000000000E+00 1.02421063441532E+01 5.91345631879515E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99668394545698E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62995808904785E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266524426501E+01 1.18266524426501E+01 2.99668394545698E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.97484601131293E-06 0.00000000000000E+00 3.42118482282654E-07 0.00000000000000E+00 -3.78396401999355E-05 0.00000000000000E+00 3.42118482282654E-07 0.00000000000000E+00 -7.77043867764951E-06 Total energy (etotal) [Ha]= -7.66759017547145E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.86550E-06 Relative = 3.73716E-08 --- Iteration: (151/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675926784497 -7.668E+01 6.601E-07 6.396E-03 4.390E-03 5.633E-03 ETOT 2 -76.675907131065 1.965E-05 8.509E-08 6.059E-04 4.763E-03 2.425E-03 ETOT 3 -76.675905750457 1.381E-06 3.667E-08 3.013E-05 4.450E-04 2.364E-03 ETOT 4 -76.675905513500 2.370E-07 7.844E-09 8.472E-06 2.409E-04 2.436E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.409E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.26764891E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.98159811E-05 sigma(3 1)= 1.76392485E-07 sigma(3 3)= 6.04595972E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87564575 2 1.90363 0.88603706 3 1.20000 2.59004929 4 1.90363 0.88603706 5 1.20000 2.59004929 6 1.90363 0.90128068 7 1.20000 2.58643594 8 1.41465 4.66701511 9 1.50737 2.63709067 10 1.41465 4.66701511 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634182717176422 Compensation charge over fine fft grid = 1.634195597834422 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04153 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04153 38.78544 0.00000 -0.00014 0.00003 0.00000 0.01925 -0.04153 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01269 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61865 0.00000 0.00000 -0.00090 0.01925 0.00000 -0.01269 0.00018 0.00000 19.53053 0.03829 0.00222 -0.04153 0.00000 0.00018 -0.01254 0.00000 0.03829 19.57127 Atom # 10 0.64696 -1.86387 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00608 -1.86387 5.43944 -0.00554 -0.00513 -0.00233 0.03960 0.03668 0.01667 0.00204 -0.00554 -0.36432 -0.00076 -0.00156 1.26567 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36313 0.00033 0.00409 1.25937 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36244 0.00840 -0.00187 1.25567 -0.01452 0.03960 1.26567 0.00409 0.00840 -1.85597 -0.02112 -0.04324 -0.01347 0.03668 0.00409 1.25937 -0.00187 -0.02112 -1.82398 0.01009 -0.00608 0.01667 0.00840 -0.00187 1.25567 -0.04324 0.01009 -1.80499 Augmentation waves occupancies Rhoij: Atom # 1 1.18227 -0.00147 0.00000 0.03093 -0.04665 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17682 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03093 -0.00000 0.00000 0.63857 0.23446 0.00000 -0.00060 -0.00036 -0.04665 0.00025 0.00000 0.23446 0.88298 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00480 0.03321 0.00173 -0.00291 0.01050 -0.00985 -0.00908 -0.00345 0.03321 0.00235 -0.02883 -0.02528 -0.01162 -0.00151 -0.00106 -0.00068 0.00173 -0.02883 1.87945 -0.02223 -0.01448 0.05191 0.00552 0.01365 -0.00291 -0.02528 -0.02223 1.80366 0.06902 0.00546 0.03535 0.00038 0.01050 -0.01162 -0.01448 0.06902 1.82309 0.01374 0.00038 0.03179 -0.00985 -0.00151 0.05191 0.00546 0.01374 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22684529254063E+00 0.00000000000000E+00 3.72525952947124E-01 8.49378317179696E+00 -3.20044273717892E+00 2.77981387575832E-01 1.18720156625294E+01 -2.94653005038656E+00 -1.27115772930007E-01 8.49378317179696E+00 3.20044273717892E+00 2.77981387575832E-01 1.18720156625294E+01 2.94653005038656E+00 -1.27115772930007E-01 1.35735177525370E+01 0.00000000000000E+00 -2.65764801821958E-01 1.69531471206318E+01 0.00000000000000E+00 -7.31277225390430E-01 7.37607050160683E+00 -2.13641428931943E+00 3.35759048507737E+00 6.35295894958165E+00 0.00000000000000E+00 2.59752224539786E+00 7.37607050160683E+00 2.13641428931943E+00 3.35759048507737E+00 Reduced coordinates (xred) 1.57530740765414E-01 1.57530740765414E-01 1.24314572475964E-02 6.85267166520678E-01 1.44045573105889E-01 9.27643754196900E-03 8.28719071980236E-01 3.30436234299951E-01 -4.24194417643393E-03 1.44045573105889E-01 6.85267166520678E-01 9.27643754196900E-03 3.30436234299951E-01 8.28719071980236E-01 -4.24194417643393E-03 6.62642956974896E-01 6.62642956974896E-01 -8.86876134569486E-03 8.27632434189447E-01 8.27632434189447E-01 -2.44032435637374E-02 5.40733718220454E-01 1.79448220927414E-01 1.12045193737415E-01 3.10143883158371E-01 3.10143883158371E-01 8.66811734535109E-02 1.79448220927414E-01 5.40733718220454E-01 1.12045193737415E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43583E-03 7.99188E-04 (free atoms) 6.45842619288417E-05 -0.00000000000000E+00 -2.23434831968914E-04 1.06556883428303E-03 -3.84888202070873E-04 -1.13981391016849E-04 1.24528951242474E-05 -1.18778760696116E-04 3.70524967391053E-04 1.06556883428303E-03 3.84888202070873E-04 -1.13981391016849E-04 1.24528951242474E-05 1.18778760696116E-04 3.70524967391053E-04 -8.57704682220362E-05 -0.00000000000000E+00 -1.20817388198330E-04 -1.41117723899790E-03 -0.00000000000000E+00 -1.13308956853920E-03 -5.09909859120782E-04 5.44150042746308E-04 1.70004134806768E-03 2.96139704718108E-04 -0.00000000000000E+00 -2.43582806017731E-03 -5.09909859120782E-04 -5.44150042746308E-04 1.70004134806768E-03 Reduced forces (fred) -6.61469058561836E-04 -6.61469058561836E-04 6.69553633520268E-03 -1.31894930750526E-02 -8.63752151319537E-03 3.41561133671599E-03 -8.29924567943669E-04 5.74840602649433E-04 -1.11032973704464E-02 -8.63752151319537E-03 -1.31894930750526E-02 3.41561133671599E-03 5.74840602649433E-04 -8.29924567943669E-04 -1.11032973704464E-02 8.78457215006153E-04 8.78457215006153E-04 3.62046152552773E-03 1.44532127776314E-02 1.44532127776314E-02 3.39546090926811E-02 8.44023320668973E-03 2.00471373210613E-03 -5.09441098195366E-02 -3.03304931932944E-03 -3.03304931932944E-03 7.29929847531226E-02 2.00471373210613E-03 8.44023320668973E-03 -5.09441098195366E-02 Scale of Primitive Cell (acell) [bohr] 1.18267370560218E+01 1.18267370560218E+01 2.99663945688388E+01 Real space primitive translations (rprimd) [bohr] 1.02419542905149E+01 -5.91336852801090E+00 0.00000000000000E+00 1.02419542905149E+01 5.91336852801090E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663945688388E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62979642108961E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264768649444E+01 1.18264768649444E+01 2.99663945688388E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.26764890645889E-07 0.00000000000000E+00 1.76392484741831E-07 0.00000000000000E+00 -2.98159811099095E-05 0.00000000000000E+00 1.76392484741831E-07 0.00000000000000E+00 6.04595971911354E-07 Total energy (etotal) [Ha]= -7.66759055135004E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.75879E-06 Relative =-4.90217E-08 --- Iteration: (152/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675925902056 -7.668E+01 5.410E-07 7.647E-03 5.565E-03 6.109E-03 ETOT 2 -76.675903371123 2.253E-05 8.781E-08 6.527E-04 5.907E-03 2.833E-03 ETOT 3 -76.675901972726 1.398E-06 5.028E-08 4.423E-05 4.377E-04 2.839E-03 ETOT 4 -76.675901759061 2.137E-07 4.695E-08 8.398E-06 3.306E-04 2.946E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 3.306E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.46799964E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.18245574E-05 sigma(3 1)= 2.18663701E-08 sigma(3 3)= -1.35347031E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87702332 2 1.90363 0.88635132 3 1.20000 2.58943210 4 1.90363 0.88635132 5 1.20000 2.58943210 6 1.90363 0.90169334 7 1.20000 2.58551059 8 1.41465 4.66787788 9 1.50737 2.64170848 10 1.41465 4.66787788 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634807511183236 Compensation charge over fine fft grid = 1.634886807046649 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04148 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04148 38.78575 0.00000 -0.00014 0.00003 0.00000 0.01922 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01250 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01277 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01261 0.00000 0.00000 -0.01250 0.00000 0.00000 19.62117 0.00000 0.00000 -0.00090 0.01922 0.00000 -0.01277 0.00018 0.00000 19.53292 0.03825 0.00222 -0.04154 0.00000 0.00018 -0.01261 0.00000 0.03825 19.57367 Atom # 10 0.64696 -1.86384 0.00205 0.00190 0.00086 -0.01455 -0.01349 -0.00609 -1.86384 5.43936 -0.00555 -0.00514 -0.00233 0.03968 0.03673 0.01669 0.00205 -0.00555 -0.36433 -0.00076 -0.00156 1.26573 0.00410 0.00840 0.00190 -0.00514 -0.00076 -0.36313 0.00033 0.00410 1.25940 -0.00186 0.00086 -0.00233 -0.00156 0.00033 -0.36244 0.00840 -0.00186 1.25570 -0.01455 0.03968 1.26573 0.00410 0.00840 -1.85622 -0.02118 -0.04327 -0.01349 0.03673 0.00410 1.25940 -0.00186 -0.02118 -1.82409 0.01008 -0.00609 0.01669 0.00840 -0.00186 1.25570 -0.04327 0.01008 -1.80508 Augmentation waves occupancies Rhoij: Atom # 1 1.18248 -0.00147 0.00000 0.03090 -0.04682 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17758 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03090 -0.00000 0.00000 0.63837 0.23424 0.00000 -0.00060 -0.00036 -0.04682 0.00025 0.00000 0.23424 0.88283 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00503 0.03330 0.00123 -0.00310 0.01027 -0.00990 -0.00911 -0.00346 0.03330 0.00235 -0.02887 -0.02531 -0.01163 -0.00151 -0.00107 -0.00068 0.00123 -0.02887 1.88097 -0.02186 -0.01392 0.05201 0.00555 0.01366 -0.00310 -0.02531 -0.02186 1.80431 0.06918 0.00549 0.03539 0.00039 0.01027 -0.01163 -0.01392 0.06918 1.82365 0.01376 0.00038 0.03182 -0.00990 -0.00151 0.05201 0.00549 0.01376 0.00192 0.00039 0.00070 -0.00911 -0.00107 0.00555 0.03539 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00068 0.01366 0.00039 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22605701806703E+00 0.00000000000000E+00 3.72236091740002E-01 8.49360651366820E+00 -3.20144759750897E+00 2.78989883634375E-01 1.18720007159352E+01 -2.94630948830644E+00 -1.26551781052720E-01 8.49360651366820E+00 3.20144759750897E+00 2.78989883634375E-01 1.18720007159352E+01 2.94630948830644E+00 -1.26551781052720E-01 1.35735218533243E+01 0.00000000000000E+00 -2.67212230508893E-01 1.69531544944543E+01 0.00000000000000E+00 -7.30137263913497E-01 7.37526309352279E+00 -2.13483475758327E+00 3.35682408522203E+00 6.35445616915527E+00 0.00000000000000E+00 2.59638724337195E+00 7.37526309352279E+00 2.13483475758327E+00 3.35682408522203E+00 Reduced coordinates (xred) 1.57494363127883E-01 1.57494363127883E-01 1.24219503969131E-02 6.85352667463155E-01 1.43953907738371E-01 9.31021621129474E-03 8.28710768950780E-01 3.30458570796536E-01 -4.22317980916237E-03 1.43953907738371E-01 6.85352667463155E-01 9.31021621129474E-03 3.30458570796536E-01 8.28710768950780E-01 -4.22317980916237E-03 6.62652013811148E-01 6.62652013811148E-01 -8.91718225740567E-03 8.27643856001186E-01 8.27643856001186E-01 -2.43655278908481E-02 5.40567970449514E-01 1.79544759926793E-01 1.12021115638933E-01 3.10221121877381E-01 3.10221121877381E-01 8.66444556667858E-02 1.79544759926793E-01 5.40567970449514E-01 1.12021115638933E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.94643E-03 9.20466E-04 (free atoms) 3.65655207549631E-04 -0.00000000000000E+00 -1.25044263341707E-04 1.20721956730982E-03 -1.00768413029724E-04 -1.89070572565357E-04 -9.46996642219379E-05 -1.16293429438352E-04 2.92253291784733E-04 1.20721956730982E-03 1.00768413029724E-04 -1.89070572565357E-04 -9.46996642219379E-05 1.16293429438352E-04 2.92253291784733E-04 -1.85612950996616E-04 -0.00000000000000E+00 2.92363978622253E-05 -1.51506924378251E-03 -0.00000000000000E+00 -1.30153677892712E-03 -9.02885249159249E-05 -3.61380631483634E-04 2.06870349861831E-03 -7.09435769114415E-04 -0.00000000000000E+00 -2.94642779126877E-03 -9.02885249159249E-05 3.61380631483634E-04 2.06870349861831E-03 Reduced forces (fred) -3.74497386789142E-03 -3.74497386789142E-03 3.74707565185509E-03 -1.29599951707796E-02 -1.17682495747506E-02 5.66568765338675E-03 2.82219954586583E-04 1.65757338343726E-03 -8.75766040404844E-03 -1.17682495747506E-02 -1.29599951707796E-02 5.66568765338675E-03 1.65757338343726E-03 2.82219954586583E-04 -8.75766040404844E-03 1.90101395159315E-03 1.90101395159315E-03 -8.76097724516347E-04 1.55170625465286E-02 1.55170625465286E-02 3.90018433791280E-02 -1.21222970549207E-03 3.06166687690009E-03 -6.19907567402547E-02 7.26591160586800E-03 7.26591160586800E-03 8.82926376753660E-02 3.06166687690009E-03 -1.21222970549207E-03 -6.19907567402547E-02 Scale of Primitive Cell (acell) [bohr] 1.18265789863885E+01 1.18265789863885E+01 2.99659940545653E+01 Real space primitive translations (rprimd) [bohr] 1.02418174022125E+01 -5.91328949319426E+00 0.00000000000000E+00 1.02418174022125E+01 5.91328949319426E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99659940545653E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62965088147427E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18263187987887E+01 1.18263187987887E+01 2.99659940545653E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.46799963741937E-07 0.00000000000000E+00 2.18663700786618E-08 0.00000000000000E+00 -3.18245574388268E-05 0.00000000000000E+00 2.18663700786618E-08 0.00000000000000E+00 -1.35347031220452E-07 Total energy (etotal) [Ha]= -7.66759017590606E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.75444E-06 Relative = 4.89651E-08 --- Iteration: (153/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675926172099 -7.668E+01 1.129E-07 8.901E-03 4.868E-03 5.265E-03 ETOT 2 -76.675909051031 1.712E-05 2.143E-08 2.536E-03 5.484E-03 2.461E-03 ETOT 3 -76.675905138284 3.913E-06 1.889E-07 1.377E-04 1.064E-03 2.696E-03 ETOT 4 -76.675904897201 2.411E-07 9.047E-09 6.460E-05 4.096E-04 2.649E-03 ETOT 5 -76.675904813759 8.344E-08 3.254E-09 1.009E-05 7.385E-05 2.595E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.385E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.67171524E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78184571E-05 sigma(3 1)= 1.43277203E-07 sigma(3 3)= -6.49676960E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87620064 2 1.90363 0.88590910 3 1.20000 2.58995503 4 1.90363 0.88590910 5 1.20000 2.58995503 6 1.90363 0.90065579 7 1.20000 2.58669096 8 1.41465 4.66642257 9 1.50737 2.63722879 10 1.41465 4.66642257 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634331111668722 Compensation charge over fine fft grid = 1.634326133107925 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04134 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04134 38.78726 0.00000 -0.00014 0.00003 0.00000 0.01918 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01271 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01297 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01281 0.00000 0.00000 -0.01271 0.00000 0.00000 19.62809 0.00000 0.00000 -0.00090 0.01918 0.00000 -0.01297 0.00018 0.00000 19.53996 0.03828 0.00222 -0.04154 0.00000 0.00018 -0.01281 0.00000 0.03828 19.58069 Atom # 10 0.64691 -1.86369 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86369 5.43887 -0.00554 -0.00513 -0.00233 0.03961 0.03667 0.01668 0.00204 -0.00554 -0.36423 -0.00076 -0.00156 1.26520 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36304 0.00033 0.00409 1.25889 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36235 0.00840 -0.00187 1.25519 -0.01452 0.03961 1.26520 0.00409 0.00840 -1.85345 -0.02111 -0.04324 -0.01347 0.03667 0.00409 1.25889 -0.00187 -0.02111 -1.82146 0.01009 -0.00609 0.01668 0.00840 -0.00187 1.25519 -0.04324 0.01009 -1.80245 Augmentation waves occupancies Rhoij: Atom # 1 1.18218 -0.00147 0.00000 0.03086 -0.04672 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17677 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03086 -0.00000 0.00000 0.63850 0.23443 0.00000 -0.00060 -0.00036 -0.04672 0.00025 0.00000 0.23443 0.88283 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00477 0.03322 0.00163 -0.00297 0.01045 -0.00986 -0.00908 -0.00345 0.03322 0.00235 -0.02884 -0.02528 -0.01163 -0.00151 -0.00106 -0.00068 0.00163 -0.02884 1.87972 -0.02216 -0.01438 0.05192 0.00553 0.01365 -0.00297 -0.02528 -0.02216 1.80378 0.06904 0.00547 0.03536 0.00039 0.01045 -0.01163 -0.01438 0.06904 1.82322 0.01375 0.00038 0.03179 -0.00986 -0.00151 0.05192 0.00547 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00553 0.03536 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00039 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22666124273076E+00 0.00000000000000E+00 3.72602712151660E-01 8.49375261256251E+00 -3.20062042774960E+00 2.78132106301938E-01 1.18719931836040E+01 -2.94649542998576E+00 -1.27096963339169E-01 8.49375261256251E+00 3.20062042774960E+00 2.78132106301938E-01 1.18719931836040E+01 2.94649542998576E+00 -1.27096963339169E-01 1.35734955981163E+01 0.00000000000000E+00 -2.66093554719495E-01 1.69531439662579E+01 0.00000000000000E+00 -7.31042155660669E-01 7.37605828753066E+00 -2.13615320915290E+00 3.35743618244910E+00 6.35317153851513E+00 0.00000000000000E+00 2.59749674830420E+00 7.37605828753066E+00 2.13615320915290E+00 3.35743618244910E+00 Reduced coordinates (xred) 1.57521965406629E-01 1.57521965406629E-01 1.24340353124713E-02 6.85281611557190E-01 1.44029248529389E-01 9.28147949143933E-03 8.28716150685429E-01 3.30438504169334E-01 -4.24132213408006E-03 1.44029248529389E-01 6.85281611557190E-01 9.28147949143933E-03 3.30438504169334E-01 8.28716150685429E-01 -4.24132213408006E-03 6.62642757702074E-01 6.62642757702074E-01 -8.87974388779140E-03 8.27633382153998E-01 8.27633382153998E-01 -2.43954316003209E-02 5.40711766459463E-01 1.79469939025284E-01 1.12040193725022E-01 3.10154674453958E-01 3.10154674453958E-01 8.66804380084535E-02 1.79469939025284E-01 5.40711766459463E-01 1.12040193725022E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.59527E-03 8.42536E-04 (free atoms) 1.88094546965064E-04 -0.00000000000000E+00 -1.04865013905234E-04 1.06356073816793E-03 -1.71887153432906E-04 -1.36575549288134E-04 -4.04230492602206E-07 -1.45184799555693E-04 1.58417851198698E-04 1.06356073816793E-03 1.71887153432906E-04 -1.36575549288134E-04 -4.04230492602206E-07 1.45184799555693E-04 1.58417851198698E-04 -1.49989775322083E-04 -0.00000000000000E+00 1.84285323095609E-04 -1.40455500610604E-03 -0.00000000000000E+00 -1.40952420379176E-03 -4.00807770098332E-04 3.08493017989876E-04 1.94084412936042E-03 4.17527593090689E-05 -0.00000000000000E+00 -2.59526896794057E-03 -4.00807770098332E-04 -3.08493017989876E-04 1.94084412936042E-03 Reduced forces (fred) -1.92645318732047E-03 -1.92645318732047E-03 3.14242219914895E-03 -1.19093566921778E-02 -9.87649523188763E-03 4.09267134920559E-03 -8.54389976626079E-04 8.62670186057459E-04 -4.74720551506472E-03 -9.87649523188763E-03 -1.19093566921778E-02 4.09267134920559E-03 8.62670186057459E-04 -8.54389976626079E-04 -4.74720551506472E-03 1.53618637752628E-03 1.53618637752628E-03 -5.52235935234139E-03 1.43853690175424E-02 1.43853690175424E-02 4.22383022066421E-02 5.92927986973775E-03 2.28081892012409E-03 -5.81600235394209E-02 -4.27629282976077E-04 -4.27629282976077E-04 7.77707503571105E-02 2.28081892012409E-03 5.92927986973775E-03 -5.81600235394209E-02 Scale of Primitive Cell (acell) [bohr] 1.18267213092433E+01 1.18267213092433E+01 2.99663546699069E+01 Real space primitive translations (rprimd) [bohr] 1.02419406538047E+01 -5.91336065462167E+00 0.00000000000000E+00 1.02419406538047E+01 5.91336065462167E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663546699069E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62978192236768E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264611185124E+01 1.18264611185124E+01 2.99663546699069E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.67171524440601E-06 0.00000000000000E+00 1.43277203113445E-07 0.00000000000000E+00 -3.78184570605206E-05 0.00000000000000E+00 1.43277203113445E-07 0.00000000000000E+00 -6.49676959947315E-06 Total energy (etotal) [Ha]= -7.66759048137587E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.05470E-06 Relative =-3.98391E-08 --- Iteration: (154/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675926886312 -7.668E+01 1.154E-07 1.125E-02 5.566E-03 5.628E-03 ETOT 2 -76.675907435011 1.945E-05 2.683E-08 3.129E-03 6.124E-03 2.048E-03 ETOT 3 -76.675902804328 4.631E-06 2.363E-07 1.724E-04 1.254E-03 2.285E-03 ETOT 4 -76.675902561123 2.432E-07 7.781E-08 7.290E-05 4.910E-04 2.233E-03 ETOT 5 -76.675902498139 6.298E-08 9.851E-09 1.155E-05 9.237E-05 2.176E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 9.237E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.80293480E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.58823041E-05 sigma(3 1)= 2.37958423E-07 sigma(3 3)= -5.67443278E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87630209 2 1.90363 0.88588374 3 1.20000 2.59013170 4 1.90363 0.88588374 5 1.20000 2.59013170 6 1.90363 0.90045496 7 1.20000 2.58518240 8 1.41465 4.66461765 9 1.50737 2.63781280 10 1.41465 4.66461765 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633734988020825 Compensation charge over fine fft grid = 1.633737535086174 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04139 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04139 38.78695 0.00000 -0.00014 0.00003 0.00000 0.01923 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01263 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01290 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01274 0.00000 0.00000 -0.01263 0.00000 0.00000 19.62573 0.00000 0.00000 -0.00090 0.01923 0.00000 -0.01290 0.00018 0.00000 19.53771 0.03831 0.00222 -0.04155 0.00000 0.00018 -0.01274 0.00000 0.03831 19.57843 Atom # 10 0.64692 -1.86373 0.00204 0.00189 0.00085 -0.01450 -0.01345 -0.00608 -1.86373 5.43899 -0.00553 -0.00512 -0.00233 0.03955 0.03661 0.01667 0.00204 -0.00553 -0.36423 -0.00076 -0.00156 1.26520 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36304 0.00033 0.00408 1.25891 -0.00187 0.00085 -0.00233 -0.00156 0.00033 -0.36235 0.00839 -0.00187 1.25522 -0.01450 0.03955 1.26520 0.00408 0.00839 -1.85349 -0.02106 -0.04322 -0.01345 0.03661 0.00408 1.25891 -0.00187 -0.02106 -1.82160 0.01011 -0.00608 0.01667 0.00839 -0.00187 1.25522 -0.04322 0.01011 -1.80262 Augmentation waves occupancies Rhoij: Atom # 1 1.18201 -0.00147 0.00000 0.03091 -0.04659 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17614 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03091 -0.00000 0.00000 0.63863 0.23454 0.00000 -0.00060 -0.00036 -0.04659 0.00025 0.00000 0.23454 0.88287 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00458 0.03314 0.00206 -0.00280 0.01063 -0.00982 -0.00906 -0.00344 0.03314 0.00234 -0.02881 -0.02525 -0.01163 -0.00150 -0.00106 -0.00068 0.00206 -0.02881 1.87844 -0.02244 -0.01484 0.05184 0.00551 0.01364 -0.00280 -0.02525 -0.02244 1.80319 0.06896 0.00544 0.03532 0.00038 0.01063 -0.01163 -0.01484 0.06896 1.82271 0.01373 0.00038 0.03176 -0.00982 -0.00150 0.05184 0.00544 0.01373 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00551 0.03532 0.00038 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01364 0.00038 0.03176 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22746455166592E+00 0.00000000000000E+00 3.72318921780455E-01 8.49397220229842E+00 -3.19931669995110E+00 2.76914099006605E-01 1.18721359889838E+01 -2.94663810533927E+00 -1.27745726675766E-01 8.49397220229842E+00 3.19931669995110E+00 2.76914099006605E-01 1.18721359889838E+01 2.94663810533927E+00 -1.27745726675766E-01 1.35736832601904E+01 0.00000000000000E+00 -2.63856619544477E-01 1.69534172146371E+01 0.00000000000000E+00 -7.31760150274629E-01 7.37637284211233E+00 -2.13757813450161E+00 3.35812618405567E+00 6.35164878101116E+00 0.00000000000000E+00 2.59871815098965E+00 7.37637284211233E+00 2.13757813450161E+00 3.35812618405567E+00 Reduced coordinates (xred) 1.57559376579603E-01 1.57559376579603E-01 1.24244226416351E-02 6.85174244532256E-01 1.44148552638561E-01 9.24072777454592E-03 8.28725689775661E-01 3.30429625579869E-01 -4.26292301044646E-03 1.44148552638561E-01 6.85174244532256E-01 9.24072777454592E-03 3.30429625579869E-01 8.28725689775661E-01 -4.26292301044646E-03 6.62644325949510E-01 6.62644325949510E-01 -8.80499476721946E-03 8.27637237984027E-01 8.27637237984027E-01 -2.44191118083423E-02 5.40841408737139E-01 1.79362756369512E-01 1.12061935491024E-01 3.10076781996614E-01 3.10076781996614E-01 8.67202034212565E-02 1.79362756369512E-01 5.40841408737139E-01 1.12061935491024E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.17633E-03 8.17783E-04 (free atoms) -7.60133956539106E-05 -0.00000000000000E+00 -1.64851818532911E-04 9.28279893342201E-04 -4.64754992286114E-04 -5.11797520875707E-05 8.23023561627745E-05 -1.47172825832485E-04 2.22558323982462E-04 9.28279893342201E-04 4.64754992286114E-04 -5.11797520875707E-05 8.23023561627745E-05 1.47172825832485E-04 2.22558323982462E-04 -1.48644488242748E-06 -0.00000000000000E+00 1.01441436740772E-05 -1.34733442171298E-03 -0.00000000000000E+00 -1.26962136793277E-03 -7.47404044740324E-04 1.07663688773546E-03 1.62895213021199E-03 8.98477852720012E-04 -0.00000000000000E+00 -2.17633236142217E-03 -7.47404044740324E-04 -1.07663688773546E-03 1.62895213021199E-03 Reduced forces (fred) 7.78533608251507E-04 7.78533608251507E-04 4.94006466940691E-03 -1.22557918999657E-02 -6.75920114472009E-03 1.53368817721800E-03 -1.71324147690613E-03 2.73504636236813E-05 -6.66933809388751E-03 -6.75920114472009E-03 -1.22557918999657E-02 1.53368817721800E-03 2.73504636236813E-05 -1.71324147690613E-03 -6.66933809388751E-03 1.52242547228413E-05 1.52242547228413E-05 -3.03986490483828E-04 1.37994773136240E-02 1.37994773136240E-02 3.80463601740407E-02 1.40215707524314E-02 1.28834042224502E-03 -4.88143166282928E-02 -9.20226229330660E-03 -9.20226229330660E-03 6.52174947369608E-02 1.28834042224502E-03 1.40215707524314E-02 -4.88143166282928E-02 Scale of Primitive Cell (acell) [bohr] 1.18268568309681E+01 1.18268568309681E+01 2.99666980526555E+01 Real space primitive translations (rprimd) [bohr] 1.02420580156184E+01 -5.91342841548406E+00 0.00000000000000E+00 1.02420580156184E+01 5.91342841548406E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666980526555E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62990670418945E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265966372557E+01 1.18265966372557E+01 2.99666980526555E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.80293479521946E-06 0.00000000000000E+00 2.37958422596371E-07 0.00000000000000E+00 -3.58823041353329E-05 0.00000000000000E+00 2.37958422596371E-07 0.00000000000000E+00 -5.67443277651443E-06 Total energy (etotal) [Ha]= -7.66759024981386E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.31562E-06 Relative = 3.02001E-08 --- Iteration: (155/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675915190184 -7.668E+01 8.672E-07 3.150E-03 3.883E-03 4.959E-03 ETOT 2 -76.675905260650 9.930E-06 2.543E-08 3.562E-04 3.990E-03 2.380E-03 ETOT 3 -76.675904478752 7.819E-07 2.378E-08 3.917E-05 2.105E-04 2.323E-03 ETOT 4 -76.675904302838 1.759E-07 1.632E-08 8.236E-06 2.609E-04 2.399E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.609E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.01967402E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.08278547E-05 sigma(3 1)= 1.74439802E-07 sigma(3 3)= -5.09731154E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87588507 2 1.90363 0.88610136 3 1.20000 2.59016647 4 1.90363 0.88610136 5 1.20000 2.59016647 6 1.90363 0.90081256 7 1.20000 2.58641125 8 1.41465 4.66694829 9 1.50737 2.63758108 10 1.41465 4.66694829 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634035574580019 Compensation charge over fine fft grid = 1.634119392154912 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04151 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04151 38.78573 0.00000 -0.00014 0.00003 0.00000 0.01923 -0.04153 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01246 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01273 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01257 0.00000 0.00000 -0.01246 0.00000 0.00000 19.61995 0.00000 0.00000 -0.00090 0.01923 0.00000 -0.01273 0.00018 0.00000 19.53185 0.03829 0.00222 -0.04153 0.00000 0.00018 -0.01257 0.00000 0.03829 19.57258 Atom # 10 0.64696 -1.86385 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86385 5.43937 -0.00554 -0.00513 -0.00233 0.03960 0.03666 0.01668 0.00204 -0.00554 -0.36430 -0.00076 -0.00156 1.26560 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36311 0.00033 0.00409 1.25930 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36242 0.00840 -0.00187 1.25560 -0.01452 0.03960 1.26560 0.00409 0.00840 -1.85557 -0.02110 -0.04324 -0.01347 0.03666 0.00409 1.25930 -0.00187 -0.02110 -1.82360 0.01010 -0.00609 0.01668 0.00840 -0.00187 1.25560 -0.04324 0.01010 -1.80461 Augmentation waves occupancies Rhoij: Atom # 1 1.18221 -0.00147 0.00000 0.03091 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17665 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03091 -0.00000 0.00000 0.63855 0.23444 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23444 0.88289 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00477 0.03321 0.00179 -0.00289 0.01051 -0.00985 -0.00908 -0.00345 0.03321 0.00235 -0.02883 -0.02527 -0.01163 -0.00151 -0.00106 -0.00068 0.00179 -0.02883 1.87928 -0.02225 -0.01454 0.05190 0.00552 0.01365 -0.00289 -0.02527 -0.02225 1.80354 0.06903 0.00545 0.03535 0.00038 0.01051 -0.01163 -0.01454 0.06903 1.82304 0.01374 0.00038 0.03179 -0.00985 -0.00151 0.05190 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22693767086368E+00 0.00000000000000E+00 3.72424268363435E-01 8.49382770343058E+00 -3.20007727441849E+00 2.77638555644114E-01 1.18720659913538E+01 -2.94653320838371E+00 -1.27372704560597E-01 8.49382770343058E+00 3.20007727441849E+00 2.77638555644114E-01 1.18720659913538E+01 2.94653320838371E+00 -1.27372704560597E-01 1.35735958088384E+01 0.00000000000000E+00 -2.65149288630233E-01 1.69532965108978E+01 0.00000000000000E+00 -7.31218948942799E-01 7.37610738489442E+00 -2.13663809101500E+00 3.35767616986709E+00 6.35261904782209E+00 0.00000000000000E+00 2.59800118978888E+00 7.37610738489442E+00 2.13663809101500E+00 3.35767616986709E+00 Reduced coordinates (xred) 1.57534849418756E-01 1.57534849418756E-01 1.24280323136727E-02 6.85236694214896E-01 1.44078281609015E-01 9.26497340312758E-03 8.28719685745940E-01 3.30437582846036E-01 -4.25050734506432E-03 1.44078281609015E-01 6.85236694214896E-01 9.26497340312758E-03 3.30437582846036E-01 8.28719685745940E-01 -4.25050734506432E-03 6.62645080233016E-01 6.62645080233016E-01 -8.84819869962969E-03 8.27637619750177E-01 8.27637619750177E-01 -2.44012367018002E-02 5.40753065214418E-01 1.79430641256063E-01 1.12047767781973E-01 3.10126499854434E-01 3.10126499854434E-01 8.66969354052615E-02 1.79430641256063E-01 5.40753065214418E-01 1.12047767781973E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.39928E-03 8.01462E-04 (free atoms) 5.27536506433241E-05 -0.00000000000000E+00 -1.99750362699076E-04 1.01222521170076E-03 -4.47581868681478E-04 -8.11097900425313E-05 2.89769252855289E-05 -1.20575153432748E-04 3.53332588342294E-04 1.01222521170076E-03 4.47581868681478E-04 -8.11097900425313E-05 2.89769252855289E-05 1.20575153432748E-04 3.53332588342294E-04 -2.39741254682864E-05 -0.00000000000000E+00 -1.39117606423396E-04 -1.41056226199526E-03 -0.00000000000000E+00 -1.17440542905251E-03 -5.59432927140558E-04 6.57947821219181E-04 1.68405254528263E-03 4.18244317128770E-04 -0.00000000000000E+00 -2.39927728898980E-03 -5.59432927140558E-04 -6.57947821219181E-04 1.68405254528263E-03 Reduced forces (fred) -5.40301854366255E-04 -5.40301854366255E-04 5.98581342612795E-03 -1.30139140244230E-02 -7.72046747330196E-03 2.43057416100125E-03 -1.00978823313857E-03 4.16226033189284E-04 -1.05881307178103E-02 -7.72046747330196E-03 -1.30139140244230E-02 2.43057416100125E-03 4.16226033189284E-04 -1.00978823313857E-03 -1.05881307178103E-02 2.45542522448418E-04 2.45542522448418E-04 4.16886370111105E-03 1.44469509988603E-02 1.44469509988603E-02 3.51927860853519E-02 9.62039890474627E-03 1.83900321213210E-03 -5.04651115504798E-02 -4.28365008614659E-03 -4.28365008614659E-03 7.18978730019868E-02 1.83900321213210E-03 9.62039890474627E-03 -5.04651115504798E-02 Scale of Primitive Cell (acell) [bohr] 1.18267671715900E+01 1.18267671715900E+01 2.99664708751772E+01 Real space primitive translations (rprimd) [bohr] 1.02419803705969E+01 -5.91338358579500E+00 0.00000000000000E+00 1.02419803705969E+01 5.91338358579500E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664708751772E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62982414986879E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265069798501E+01 1.18265069798501E+01 2.99664708751772E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.01967402281293E-06 0.00000000000000E+00 1.74439802435180E-07 0.00000000000000E+00 -3.08278547343981E-05 0.00000000000000E+00 1.74439802435180E-07 0.00000000000000E+00 -5.09731153706913E-07 Total energy (etotal) [Ha]= -7.66759043028383E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.80470E-06 Relative =-2.35367E-08 --- Iteration: (156/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675964374814 -7.668E+01 2.379E-06 2.150E-02 9.914E-03 1.057E-02 ETOT 2 -76.675902141706 6.223E-05 1.939E-07 1.664E-03 1.002E-02 2.874E-03 ETOT 3 -76.675898163171 3.979E-06 1.686E-07 1.756E-04 6.570E-04 2.887E-03 ETOT 4 -76.675897433294 7.299E-07 1.954E-07 3.221E-05 5.574E-04 3.069E-03 ETOT 5 -76.675897350417 8.288E-08 4.587E-08 1.647E-05 1.337E-04 3.111E-03 ETOT 6 -76.675897321400 2.902E-08 5.611E-08 5.672E-06 3.654E-05 3.106E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.654E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.33353455E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.17181022E-05 sigma(3 1)= 5.81751236E-08 sigma(3 3)= 2.27568354E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87678440 2 1.90363 0.88657128 3 1.20000 2.59121603 4 1.90363 0.88657128 5 1.20000 2.59121603 6 1.90363 0.90208673 7 1.20000 2.58472982 8 1.41465 4.66909394 9 1.50737 2.64250880 10 1.41465 4.66909394 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635112994147383 Compensation charge over fine fft grid = 1.635084050678066 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04149 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04149 38.78573 0.00000 -0.00014 0.00003 0.00000 0.01907 -0.04146 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01250 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01276 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01261 0.00000 0.00000 -0.01250 0.00000 0.00000 19.62107 0.00000 0.00000 -0.00089 0.01907 0.00000 -0.01276 0.00018 0.00000 19.53283 0.03827 0.00221 -0.04146 0.00000 0.00018 -0.01261 0.00000 0.03827 19.57357 Atom # 10 0.64695 -1.86383 0.00205 0.00190 0.00086 -0.01455 -0.01350 -0.00610 -1.86383 5.43931 -0.00555 -0.00514 -0.00234 0.03968 0.03675 0.01671 0.00205 -0.00555 -0.36433 -0.00076 -0.00156 1.26574 0.00410 0.00841 0.00190 -0.00514 -0.00076 -0.36314 0.00033 0.00410 1.25941 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36244 0.00841 -0.00186 1.25570 -0.01455 0.03968 1.26574 0.00410 0.00841 -1.85625 -0.02116 -0.04330 -0.01350 0.03675 0.00410 1.25941 -0.00186 -0.02116 -1.82412 0.01006 -0.00610 0.01671 0.00841 -0.00186 1.25570 -0.04330 0.01006 -1.80507 Augmentation waves occupancies Rhoij: Atom # 1 1.18252 -0.00147 0.00000 0.03075 -0.04675 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17755 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03075 -0.00000 0.00000 0.63847 0.23436 0.00000 -0.00060 -0.00036 -0.04675 0.00025 0.00000 0.23436 0.88288 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00506 0.03332 0.00108 -0.00319 0.01025 -0.00991 -0.00912 -0.00347 0.03332 0.00236 -0.02888 -0.02533 -0.01165 -0.00151 -0.00107 -0.00069 0.00108 -0.02888 1.88138 -0.02182 -0.01381 0.05203 0.00555 0.01368 -0.00319 -0.02533 -0.02182 1.80450 0.06911 0.00549 0.03541 0.00039 0.01025 -0.01165 -0.01381 0.06911 1.82399 0.01377 0.00039 0.03184 -0.00991 -0.00151 0.05203 0.00549 0.01377 0.00192 0.00039 0.00070 -0.00912 -0.00107 0.00555 0.03541 0.00039 0.00039 0.00104 0.00010 -0.00347 -0.00069 0.01368 0.00039 0.03184 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22543951810219E+00 0.00000000000000E+00 3.73760848375641E-01 8.49329174444816E+00 -3.20253522665393E+00 2.79813936599480E-01 1.18716867609888E+01 -2.94634363541637E+00 -1.26431358735077E-01 8.49329174444816E+00 3.20253522665393E+00 2.79813936599480E-01 1.18716867609888E+01 2.94634363541637E+00 -1.26431358735077E-01 1.35730521559249E+01 0.00000000000000E+00 -2.69879366253862E-01 1.69526560888845E+01 0.00000000000000E+00 -7.30188278150558E-01 7.37629759681373E+00 -2.13426818657044E+00 3.35647582803117E+00 6.35521498682507E+00 0.00000000000000E+00 2.59638676848803E+00 7.37629759681373E+00 2.13426818657044E+00 3.35647582803117E+00 Reduced coordinates (xred) 1.57464242196305E-01 1.57464242196305E-01 1.24728352823535E-02 6.85429374601089E-01 1.43846598974485E-01 9.33771730260142E-03 8.28698461168046E-01 3.30440409004235E-01 -4.21916184876022E-03 1.43846598974485E-01 6.85429374601089E-01 9.33771730260142E-03 3.30440409004235E-01 8.28698461168046E-01 -4.21916184876022E-03 6.62629188992259E-01 6.62629188992259E-01 -9.00618910733870E-03 8.27619655947363E-01 8.27619655947363E-01 -2.43672341767693E-02 5.40570653868139E-01 1.79643199021040E-01 1.12009511735050E-01 3.10258216369786E-01 3.10258216369786E-01 8.66444536215468E-02 1.79643199021040E-01 5.40570653868139E-01 1.12009511735050E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.10611E-03 9.82574E-04 (free atoms) 4.80508247651541E-04 -0.00000000000000E+00 -1.24470692108298E-04 1.29491171320035E-03 1.25100716756906E-04 -2.27629829623038E-04 -1.06156387302650E-04 -1.37732491289288E-04 2.61258027748650E-04 1.29491171320035E-03 -1.25100716756906E-04 -2.27629829623038E-04 -1.06156387302650E-04 1.37732491289288E-04 2.61258027748650E-04 -3.34549986963478E-04 -0.00000000000000E+00 1.87930783382009E-04 -1.50735853405409E-03 -0.00000000000000E+00 -1.35995457494558E-03 -9.37559863388852E-06 -6.00985516350310E-04 2.16767426963381E-03 -9.97359181161605E-04 -0.00000000000000E+00 -3.10611045184699E-03 -9.37559863388852E-06 6.00985516350310E-04 2.16767426963381E-03 Reduced forces (fred) -4.92127694876013E-03 -4.92127694876013E-03 3.72988742552547E-03 -1.25224905698008E-02 -1.40020038420984E-02 6.82115303453729E-03 2.72782197766519E-04 1.90168612551205E-03 -7.82885525911131E-03 -1.40020038420984E-02 -1.25224905698008E-02 6.82115303453729E-03 1.90168612551205E-03 2.72782197766519E-04 -7.82885525911131E-03 3.42639933257780E-03 3.42639933257780E-03 -5.63153184040967E-03 1.54380884062094E-02 1.54380884062094E-02 4.07523842155705E-02 -3.45777761933832E-03 3.64982392723539E-03 -6.49565039287129E-02 1.02147689906965E-02 1.02147689906965E-02 9.30776725058876E-02 3.64982392723539E-03 -3.45777761933832E-03 -6.49565039287129E-02 Scale of Primitive Cell (acell) [bohr] 1.18265771024517E+01 1.18265771024517E+01 2.99659892810768E+01 Real space primitive translations (rprimd) [bohr] 1.02418157707232E+01 -5.91328855122587E+00 0.00000000000000E+00 1.02418157707232E+01 5.91328855122587E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99659892810768E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62964914689870E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18263169148934E+01 1.18263169148934E+01 2.99659892810768E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.33353454645381E-07 0.00000000000000E+00 5.81751235550736E-08 0.00000000000000E+00 -3.17181022137104E-05 0.00000000000000E+00 5.81751235550736E-08 0.00000000000000E+00 2.27568354056069E-07 Total energy (etotal) [Ha]= -7.66758973214004E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.98144E-06 Relative = 9.10513E-08 --- Iteration: (157/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675953696988 -7.668E+01 2.455E-07 2.233E-02 8.004E-03 8.605E-03 ETOT 2 -76.675914566944 3.913E-05 3.840E-08 6.705E-03 8.580E-03 2.455E-03 ETOT 3 -76.675904427630 1.014E-05 4.652E-07 2.984E-04 1.763E-03 2.786E-03 ETOT 4 -76.675903922014 5.056E-07 8.015E-08 1.623E-04 6.890E-04 2.710E-03 ETOT 5 -76.675903735453 1.866E-07 1.241E-08 2.984E-05 1.275E-04 2.627E-03 ETOT 6 -76.675903689812 4.564E-08 1.842E-08 5.267E-06 9.650E-05 2.606E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.650E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.95194342E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.81234358E-05 sigma(3 1)= 1.56740789E-07 sigma(3 3)= -6.83382488E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87634431 2 1.90363 0.88594369 3 1.20000 2.59002191 4 1.90363 0.88594369 5 1.20000 2.59002191 6 1.90363 0.90065545 7 1.20000 2.58654128 8 1.41465 4.66595792 9 1.50737 2.63730679 10 1.41465 4.66595792 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634335982090397 Compensation charge over fine fft grid = 1.634275159105914 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04134 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04134 38.78733 0.00000 -0.00014 0.00003 0.00000 0.01916 -0.04153 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01271 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01298 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01282 0.00000 0.00000 -0.01271 0.00000 0.00000 19.62840 0.00000 0.00000 -0.00090 0.01916 0.00000 -0.01298 0.00018 0.00000 19.54028 0.03829 0.00222 -0.04153 0.00000 0.00018 -0.01282 0.00000 0.03829 19.58100 Atom # 10 0.64691 -1.86368 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86368 5.43882 -0.00554 -0.00513 -0.00233 0.03960 0.03667 0.01668 0.00204 -0.00554 -0.36422 -0.00076 -0.00156 1.26515 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36303 0.00033 0.00409 1.25885 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36234 0.00840 -0.00187 1.25515 -0.01452 0.03960 1.26515 0.00409 0.00840 -1.85321 -0.02111 -0.04325 -0.01347 0.03667 0.00409 1.25885 -0.00187 -0.02111 -1.82121 0.01009 -0.00609 0.01668 0.00840 -0.00187 1.25515 -0.04325 0.01009 -1.80220 Augmentation waves occupancies Rhoij: Atom # 1 1.18214 -0.00147 0.00000 0.03084 -0.04671 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17669 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03084 -0.00000 0.00000 0.63851 0.23443 0.00000 -0.00060 -0.00036 -0.04671 0.00025 0.00000 0.23443 0.88277 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00478 0.03322 0.00163 -0.00298 0.01045 -0.00986 -0.00908 -0.00345 0.03322 0.00235 -0.02884 -0.02528 -0.01164 -0.00151 -0.00106 -0.00068 0.00163 -0.02884 1.87972 -0.02215 -0.01439 0.05193 0.00552 0.01365 -0.00298 -0.02528 -0.02215 1.80375 0.06904 0.00546 0.03536 0.00039 0.01045 -0.01164 -0.01439 0.06904 1.82325 0.01375 0.00038 0.03180 -0.00986 -0.00151 0.05193 0.00546 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03536 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00039 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22660938923861E+00 0.00000000000000E+00 3.72826208412241E-01 8.49369443059659E+00 -3.20062729257234E+00 2.78109818827815E-01 1.18719683515857E+01 -2.94650193166262E+00 -1.27205538796028E-01 8.49369443059659E+00 3.20062729257234E+00 2.78109818827815E-01 1.18719683515857E+01 2.94650193166262E+00 -1.27205538796028E-01 1.35734588316585E+01 0.00000000000000E+00 -2.66267481753711E-01 1.69531457943725E+01 0.00000000000000E+00 -7.31003874210294E-01 7.37624845085304E+00 -2.13614327542852E+00 3.35740417227999E+00 6.35315178566097E+00 0.00000000000000E+00 2.59774477770606E+00 7.37624845085304E+00 2.13614327542852E+00 3.35740417227999E+00 Reduced coordinates (xred) 1.57519256413887E-01 1.57519256413887E-01 1.24414795276553E-02 6.85278579148614E-01 1.44025665348151E-01 9.28072527980726E-03 8.28714553989865E-01 3.30436369668895E-01 -4.24494059437261E-03 1.44025665348151E-01 6.85278579148614E-01 9.28072527980726E-03 3.30436369668895E-01 8.28714553989865E-01 -4.24494059437261E-03 6.62640215843382E-01 6.62640215843382E-01 -8.88553794870595E-03 8.27632538451120E-01 8.27632538451120E-01 -2.43941266209692E-02 5.40719600552996E-01 1.79479860204559E-01 1.12038999225341E-01 3.10153360521281E-01 3.10153360521281E-01 8.66886172180439E-02 1.79479860204559E-01 5.40719600552996E-01 1.12038999225341E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.60600E-03 8.44822E-04 (free atoms) 1.88825862326657E-04 -0.00000000000000E+00 -1.35184863618092E-04 1.06902725840556E-03 -1.91900519435683E-04 -1.39386199948428E-04 -3.25795551666864E-06 -1.60647070520315E-04 1.80101249447744E-04 1.06902725840556E-03 1.91900519435683E-04 -1.39386199948428E-04 -3.25795551666864E-06 1.60647070520315E-04 1.80101249447744E-04 -1.06776611077288E-04 -0.00000000000000E+00 1.74989826849383E-04 -1.42159508355321E-03 -0.00000000000000E+00 -1.38326174818171E-03 -4.35559001827377E-04 3.23288492404140E-04 1.93401351764422E-03 7.91252301808093E-05 -0.00000000000000E+00 -2.60600034933665E-03 -4.35559001827377E-04 -3.23288492404140E-04 1.93401351764422E-03 Reduced forces (fred) -1.93394545589207E-03 -1.93394545589207E-03 4.05100213567265E-03 -1.20837043404708E-02 -9.81414781964962E-03 4.17690101215452E-03 -9.16597312274420E-04 9.83332961611056E-04 -5.39698400119169E-03 -9.81414781964962E-03 -1.20837043404708E-02 4.17690101215452E-03 9.83332961611056E-04 -9.16597312274420E-04 -5.39698400119169E-03 1.09360094662903E-03 1.09360094662903E-03 -5.24381312607964E-03 1.45599088921418E-02 1.45599088921418E-02 4.14513588733500E-02 6.37269808264141E-03 2.54925087051347E-03 -5.79554003363139E-02 -8.10396825249861E-04 -8.10396825249861E-04 7.80924187677590E-02 2.54925087051347E-03 6.37269808264141E-03 -5.79554003363139E-02 Scale of Primitive Cell (acell) [bohr] 1.18267346409234E+01 1.18267346409234E+01 2.99663884495017E+01 Real space primitive translations (rprimd) [bohr] 1.02419521990397E+01 -5.91336732046171E+00 0.00000000000000E+00 1.02419521990397E+01 5.91336732046171E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663884495017E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62979419740435E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264744498992E+01 1.18264744498992E+01 2.99663884495017E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.95194341923771E-06 0.00000000000000E+00 1.56740788966800E-07 0.00000000000000E+00 -3.81234358033610E-05 0.00000000000000E+00 1.56740788966800E-07 0.00000000000000E+00 -6.83382487843637E-06 Total energy (etotal) [Ha]= -7.66759036898124E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.36841E-06 Relative =-8.30562E-08 --- Iteration: (158/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675916257414 -7.668E+01 8.147E-08 6.409E-03 4.136E-03 4.866E-03 ETOT 2 -76.675905952393 1.031E-05 1.769E-08 1.891E-03 4.458E-03 2.233E-03 ETOT 3 -76.675903163001 2.789E-06 1.296E-07 8.428E-05 9.659E-04 2.408E-03 ETOT 4 -76.675903076683 8.632E-08 3.964E-08 4.481E-05 3.686E-04 2.380E-03 ETOT 5 -76.675903035722 4.096E-08 1.121E-08 8.589E-06 6.296E-05 2.340E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.296E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.71576323E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.51662063E-05 sigma(3 1)= 1.88371580E-07 sigma(3 3)= -4.68678255E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87586798 2 1.90363 0.88604199 3 1.20000 2.59009925 4 1.90363 0.88604199 5 1.20000 2.59009925 6 1.90363 0.90046690 7 1.20000 2.58652290 8 1.41465 4.66624048 9 1.50737 2.63731252 10 1.41465 4.66624048 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633931041513227 Compensation charge over fine fft grid = 1.633939135114735 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04141 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04141 38.78676 0.00000 -0.00014 0.00003 0.00000 0.01924 -0.04156 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01288 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01272 0.00000 0.00000 -0.01261 0.00000 0.00000 19.62500 0.00000 0.00000 -0.00090 0.01924 0.00000 -0.01288 0.00018 0.00000 19.53693 0.03829 0.00222 -0.04156 0.00000 0.00018 -0.01272 0.00000 0.03829 19.57765 Atom # 10 0.64693 -1.86376 0.00204 0.00189 0.00085 -0.01451 -0.01345 -0.00608 -1.86376 5.43907 -0.00554 -0.00512 -0.00233 0.03958 0.03663 0.01667 0.00204 -0.00554 -0.36425 -0.00076 -0.00156 1.26531 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36306 0.00033 0.00408 1.25901 -0.00187 0.00085 -0.00233 -0.00156 0.00033 -0.36237 0.00839 -0.00187 1.25531 -0.01451 0.03958 1.26531 0.00408 0.00839 -1.85404 -0.02108 -0.04322 -0.01345 0.03663 0.00408 1.25901 -0.00187 -0.02108 -1.82210 0.01011 -0.00608 0.01667 0.00839 -0.00187 1.25531 -0.04322 0.01011 -1.80312 Augmentation waves occupancies Rhoij: Atom # 1 1.18210 -0.00147 0.00000 0.03092 -0.04666 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17642 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03092 -0.00000 0.00000 0.63858 0.23445 0.00000 -0.00060 -0.00036 -0.04666 0.00025 0.00000 0.23445 0.88284 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00466 0.03317 0.00190 -0.00286 0.01055 -0.00984 -0.00907 -0.00345 0.03317 0.00235 -0.02883 -0.02526 -0.01163 -0.00150 -0.00106 -0.00068 0.00190 -0.02883 1.87892 -0.02231 -0.01466 0.05187 0.00551 0.01364 -0.00286 -0.02526 -0.02231 1.80338 0.06902 0.00545 0.03533 0.00038 0.01055 -0.01163 -0.01466 0.06902 1.82289 0.01374 0.00038 0.03177 -0.00984 -0.00150 0.05187 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03533 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01364 0.00038 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22726167565586E+00 0.00000000000000E+00 3.72102907933562E-01 8.49390793853529E+00 -3.19955244077120E+00 2.77135108474988E-01 1.18721474153887E+01 -2.94657360780496E+00 -1.27629624972605E-01 8.49390793853529E+00 3.19955244077120E+00 2.77135108474988E-01 1.18721474153887E+01 2.94657360780496E+00 -1.27629624972605E-01 1.35738498575504E+01 0.00000000000000E+00 -2.64078637286788E-01 1.69534774411612E+01 0.00000000000000E+00 -7.31284313683194E-01 7.37601804353789E+00 -2.13712037507719E+00 3.35787663508188E+00 6.35206015315329E+00 0.00000000000000E+00 2.59846948847457E+00 7.37601804353789E+00 2.13712037507719E+00 3.35787663508188E+00 Reduced coordinates (xred) 1.57550098738536E-01 1.57550098738536E-01 1.24172635338348E-02 6.85193763432321E-01 1.44126055587505E-01 9.24813970286480E-03 8.28724088091081E-01 3.30436950285401E-01 -4.25906558164362E-03 1.44126055587505E-01 6.85193763432321E-01 9.24813970286480E-03 3.30436950285401E-01 8.28724088091081E-01 -4.25906558164362E-03 6.62655092845704E-01 6.62655092845704E-01 -8.81243861021236E-03 8.27643467824364E-01 8.27643467824364E-01 -2.44033299594236E-02 5.40787532490272E-01 1.79384853791637E-01 1.12054053335597E-01 3.10098097055931E-01 3.10098097055931E-01 8.67122501197402E-02 1.79384853791637E-01 5.40787532490272E-01 1.12054053335597E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.34006E-03 8.13189E-04 (free atoms) -3.69641778818482E-06 -0.00000000000000E+00 -1.60326609677339E-04 9.98169969951943E-04 -3.88500736165070E-04 -7.49057030365647E-05 5.43715741165717E-05 -1.32288037958899E-04 2.46017172288860E-04 9.98169969951943E-04 3.88500736165070E-04 -7.49057030365647E-05 5.43715741165717E-05 1.32288037958899E-04 2.46017172288860E-04 -7.49169323191791E-05 -0.00000000000000E+00 6.38073091555747E-07 -1.38193526967783E-03 -0.00000000000000E+00 -1.27460266446301E-03 -6.15246456356066E-04 8.18183398611126E-04 1.71606441486147E-03 5.85958444360296E-04 -0.00000000000000E+00 -2.34006056717874E-03 -6.15246456356066E-04 -8.18183398611126E-04 1.71606441486147E-03 Reduced forces (fred) 3.78587749564629E-05 3.78587749564629E-05 4.80444000544160E-03 -1.25206362676663E-02 -7.92591194530890E-03 2.24466766327103E-03 -1.33914733638865E-03 2.25398130285647E-04 -7.37229301454680E-03 -7.92591194530890E-03 -1.25206362676663E-02 2.24466766327103E-03 2.25398130285647E-04 -1.33914733638865E-03 -7.37229301454680E-03 7.67300517318729E-04 7.67300517318729E-04 -1.91208676690400E-05 1.41538049476879E-02 1.41538049476879E-02 3.81954813646512E-02 1.11396145808719E-02 1.46311512592555E-03 -5.14245797579569E-02 -6.00139652768232E-03 -6.00139652768232E-03 7.01236097160416E-02 1.46311512592555E-03 1.11396145808719E-02 -5.14245797579569E-02 Scale of Primitive Cell (acell) [bohr] 1.18268098220671E+01 1.18268098220671E+01 2.99665789422644E+01 Real space primitive translations (rprimd) [bohr] 1.02420173059101E+01 -5.91340491103355E+00 0.00000000000000E+00 1.02420173059101E+01 5.91340491103355E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665789422644E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986342035273E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265496293889E+01 1.18265496293889E+01 2.99665789422644E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.71576323299925E-06 0.00000000000000E+00 1.88371579634575E-07 0.00000000000000E+00 -3.51662062590954E-05 0.00000000000000E+00 1.88371579634575E-07 0.00000000000000E+00 -4.68678255265077E-06 Total energy (etotal) [Ha]= -7.66759030357218E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.54091E-07 Relative = 8.53059E-09 --- Iteration: (159/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675907139785 -7.668E+01 1.970E-07 1.083E-03 2.291E-03 3.110E-03 ETOT 2 -76.675903925966 3.214E-06 7.176E-09 1.396E-04 2.284E-03 2.428E-03 ETOT 3 -76.675903648876 2.771E-07 9.720E-09 1.889E-05 1.522E-04 2.391E-03 ETOT 4 -76.675903580496 6.838E-08 4.114E-09 4.499E-06 1.583E-04 2.439E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.583E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.48475413E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.23388484E-05 sigma(3 1)= 1.68684583E-07 sigma(3 3)= -1.86852437E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87557221 2 1.90363 0.88610532 3 1.20000 2.59142174 4 1.90363 0.88610532 5 1.20000 2.59142174 6 1.90363 0.90080475 7 1.20000 2.58646116 8 1.41465 4.66692585 9 1.50737 2.63761137 10 1.41465 4.66692585 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634078113515160 Compensation charge over fine fft grid = 1.634107078044547 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04147 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04147 38.78606 0.00000 -0.00014 0.00003 0.00000 0.01921 -0.04153 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01251 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01278 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01262 0.00000 0.00000 -0.01251 0.00000 0.00000 19.62164 0.00000 0.00000 -0.00090 0.01921 0.00000 -0.01278 0.00018 0.00000 19.53354 0.03829 0.00222 -0.04153 0.00000 0.00018 -0.01262 0.00000 0.03829 19.57427 Atom # 10 0.64695 -1.86381 0.00204 0.00190 0.00086 -0.01452 -0.01346 -0.00609 -1.86381 5.43925 -0.00554 -0.00513 -0.00233 0.03960 0.03665 0.01668 0.00204 -0.00554 -0.36428 -0.00076 -0.00156 1.26550 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36309 0.00033 0.00409 1.25920 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36241 0.00840 -0.00187 1.25550 -0.01452 0.03960 1.26550 0.00409 0.00840 -1.85505 -0.02110 -0.04325 -0.01346 0.03665 0.00409 1.25920 -0.00187 -0.02110 -1.82307 0.01011 -0.00609 0.01668 0.00840 -0.00187 1.25550 -0.04325 0.01011 -1.80408 Augmentation waves occupancies Rhoij: Atom # 1 1.18220 -0.00147 0.00000 0.03088 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17662 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03088 -0.00000 0.00000 0.63855 0.23443 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23443 0.88286 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00477 0.03321 0.00177 -0.00291 0.01051 -0.00985 -0.00908 -0.00345 0.03321 0.00235 -0.02883 -0.02527 -0.01163 -0.00151 -0.00106 -0.00068 0.00177 -0.02883 1.87933 -0.02224 -0.01452 0.05190 0.00552 0.01365 -0.00291 -0.02527 -0.02224 1.80354 0.06904 0.00545 0.03535 0.00038 0.01051 -0.01163 -0.01452 0.06904 1.82307 0.01374 0.00038 0.03179 -0.00985 -0.00151 0.05190 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22691321201901E+00 0.00000000000000E+00 3.72444187806336E-01 8.49380714642303E+00 -3.20005874318362E+00 2.77607569669256E-01 1.18720658409192E+01 -2.94653137742379E+00 -1.27441450746641E-01 8.49380714642303E+00 3.20005874318362E+00 2.77607569669256E-01 1.18720658409192E+01 2.94653137742379E+00 -1.27441450746641E-01 1.35736650121288E+01 0.00000000000000E+00 -2.65137781239792E-01 1.69533343512545E+01 0.00000000000000E+00 -7.31092387819266E-01 7.37611942857436E+00 -2.13661026846671E+00 3.35762544940085E+00 6.35259566193144E+00 0.00000000000000E+00 2.59814804494104E+00 7.37611942857436E+00 2.13661026846671E+00 3.35762544940085E+00 Reduced coordinates (xred) 1.57533586365879E-01 1.57533586365879E-01 1.24286915938966E-02 6.85233823607284E-01 1.44078781821580E-01 9.26393532376571E-03 8.28719160584004E-01 3.30437585575690E-01 -4.25279958572579E-03 1.44078781821580E-01 6.85233823607284E-01 9.26393532376571E-03 3.30437585575690E-01 8.28719160584004E-01 -4.25279958572579E-03 6.62648168387462E-01 6.62648168387462E-01 -8.84781081516810E-03 8.27639104536673E-01 8.27639104536673E-01 -2.43970025908310E-02 5.40751063799747E-01 1.79433503122230E-01 1.12046026128675E-01 3.10125222342202E-01 3.10125222342202E-01 8.67017980762492E-02 1.79433503122230E-01 5.40751063799747E-01 1.12046026128675E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.43899E-03 8.06433E-04 (free atoms) 7.15064396854863E-05 -0.00000000000000E+00 -1.72886740457370E-04 1.01380509007558E-03 -4.06237559126102E-04 -6.36500031348116E-05 2.98570455054110E-05 -1.24173800603571E-04 3.12415518154158E-04 1.01380509007558E-03 4.06237559126102E-04 -6.36500031348116E-05 2.98570455054110E-05 1.24173800603571E-04 3.12415518154158E-04 -4.92588448891045E-05 -0.00000000000000E+00 -8.02218638426013E-05 -1.41054123933412E-03 -0.00000000000000E+00 -1.23199101452322E-03 -5.37893269285524E-04 6.31367359939309E-04 1.71327685124266E-03 3.76755911946798E-04 -0.00000000000000E+00 -2.43898511370082E-03 -5.37893269285524E-04 -6.31367359939309E-04 1.71327685124266E-03 Reduced forces (fred) -7.32367872428232E-04 -7.32367872428232E-04 5.18080774196299E-03 -1.27856159467029E-02 -7.98113681406330E-03 1.90736680062582E-03 -1.04008304385169E-03 4.28492227976428E-04 -9.36199462654305E-03 -7.98113681406330E-03 -1.27856159467029E-02 1.90736680062582E-03 4.28492227976428E-04 -1.04008304385169E-03 -9.36199462654305E-03 5.04508343421663E-04 5.04508343421663E-04 2.40396719939856E-03 1.44467420132663E-02 1.44467420132663E-02 3.69184390265290E-02 9.24261373690122E-03 1.77557570037998E-03 -5.13408833526630E-02 -3.85872834489953E-03 -3.85872834489953E-03 7.30878083892699E-02 1.77557570037998E-03 9.24261373690122E-03 -5.13408833526630E-02 Scale of Primitive Cell (acell) [bohr] 1.18267723520567E+01 1.18267723520567E+01 2.99664840013596E+01 Real space primitive translations (rprimd) [bohr] 1.02419848568811E+01 -5.91338617602834E+00 0.00000000000000E+00 1.02419848568811E+01 5.91338617602834E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664840013596E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62982891977532E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265121602028E+01 1.18265121602028E+01 2.99664840013596E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.48475412826730E-06 0.00000000000000E+00 1.68684582535463E-07 0.00000000000000E+00 -3.23388484266536E-05 0.00000000000000E+00 1.68684582535463E-07 0.00000000000000E+00 -1.86852436585146E-06 Total energy (etotal) [Ha]= -7.66759035804964E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.44775E-07 Relative =-7.10490E-09 --- Iteration: (160/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677626065945 -7.668E+01 3.990E-04 6.324E-01 5.303E-02 5.367E-02 ETOT 2 -76.675842041427 1.784E-03 4.393E-06 4.964E-02 5.274E-02 6.476E-03 ETOT 3 -76.675724640045 1.174E-04 4.947E-06 6.637E-03 3.406E-03 5.270E-03 ETOT 4 -76.675699840361 2.480E-05 4.629E-06 1.204E-03 3.049E-03 5.708E-03 ETOT 5 -76.675696779561 3.061E-06 1.002E-06 6.050E-04 7.523E-04 6.170E-03 ETOT 6 -76.675694951353 1.828E-06 1.175E-06 2.045E-04 2.325E-04 6.202E-03 ETOT 7 -76.675695271407 -3.201E-07 3.375E-07 7.700E-05 1.771E-04 6.206E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.771E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28421759E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.57937941E-05 sigma(3 1)= -2.22423361E-07 sigma(3 3)= 1.14555276E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87774451 2 1.90363 0.89187971 3 1.20000 2.59102706 4 1.90363 0.89187971 5 1.20000 2.59102706 6 1.90363 0.90458862 7 1.20000 2.58508318 8 1.41465 4.67293664 9 1.50737 2.66165636 10 1.41465 4.67293664 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.639213175608862 Compensation charge over fine fft grid = 1.639134058236245 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33784 0.04160 0.00000 -0.00002 0.00013 0.00000 -0.00084 0.00217 0.04160 38.78378 0.00000 -0.00014 0.00005 0.00000 0.01816 -0.04092 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01234 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01261 0.00018 0.00013 0.00005 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01245 0.00000 0.00000 -0.01234 0.00000 0.00000 19.61522 0.00000 0.00000 -0.00084 0.01816 0.00000 -0.01261 0.00018 0.00000 19.52660 0.03827 0.00217 -0.04092 0.00000 0.00018 -0.01245 0.00000 0.03827 19.56737 Atom # 10 0.64699 -1.86396 0.00206 0.00192 0.00087 -0.01465 -0.01366 -0.00617 -1.86396 5.43975 -0.00559 -0.00520 -0.00237 0.03991 0.03715 0.01690 0.00206 -0.00559 -0.36456 -0.00077 -0.00158 1.26691 0.00413 0.00848 0.00192 -0.00520 -0.00077 -0.36334 0.00032 0.00413 1.26047 -0.00181 0.00087 -0.00237 -0.00158 0.00032 -0.36264 0.00848 -0.00181 1.25669 -0.01465 0.03991 1.26691 0.00413 0.00848 -1.86208 -0.02130 -0.04364 -0.01366 0.03715 0.00413 1.26047 -0.00181 -0.02130 -1.82944 0.00983 -0.00617 0.01690 0.00848 -0.00181 1.25669 -0.04364 0.00983 -1.81008 Augmentation waves occupancies Rhoij: Atom # 1 1.18361 -0.00147 0.00000 0.02987 -0.04687 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 0.00001 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 1.18032 0.00000 0.00000 -0.00168 0.00000 0.00000 0.02987 0.00001 0.00000 0.63847 0.23456 0.00000 -0.00060 -0.00036 -0.04687 0.00026 0.00000 0.23456 0.88294 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00634 0.03383 -0.00158 -0.00440 0.00934 -0.01012 -0.00928 -0.00358 0.03383 0.00239 -0.02896 -0.02554 -0.01176 -0.00153 -0.00108 -0.00069 -0.00158 -0.02896 1.88957 -0.02029 -0.01117 0.05254 0.00562 0.01382 -0.00440 -0.02554 -0.02029 1.80836 0.06906 0.00557 0.03568 0.00045 0.00934 -0.01176 -0.01117 0.06906 1.82821 0.01391 0.00044 0.03209 -0.01012 -0.00153 0.05254 0.00557 0.01391 0.00195 0.00040 0.00071 -0.00928 -0.00108 0.00562 0.03568 0.00044 0.00040 0.00106 0.00010 -0.00358 -0.00069 0.01382 0.00045 0.03209 0.00071 0.00010 0.00094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.21854591686089E+00 0.00000000000000E+00 3.83290070993927E-01 8.49064162335972E+00 -3.21372524563510E+00 2.89943394223261E-01 1.18695616797518E+01 -2.94581527324265E+00 -1.22701958507271E-01 8.49064162335972E+00 3.21372524563510E+00 2.89943394223261E-01 1.18695616797518E+01 2.94581527324265E+00 -1.22701958507271E-01 1.35687263864676E+01 0.00000000000000E+00 -2.94322336980201E-01 1.69489923492180E+01 0.00000000000000E+00 -7.27524208653643E-01 7.38058627874032E+00 -2.12443811331730E+00 3.35143268194705E+00 6.36599338761321E+00 0.00000000000000E+00 2.59052747923797E+00 7.38058627874032E+00 2.12443811331730E+00 3.35143268194705E+00 Reduced coordinates (xred) 1.57136047426598E-01 1.57136047426598E-01 1.27915160456822E-02 6.86282628539465E-01 1.42778630348375E-01 9.67626312345869E-03 8.28594055498717E-01 3.30398890521770E-01 -4.09492494029997E-03 1.42778630348375E-01 6.86282628539465E-01 9.67626312345869E-03 3.30398890521770E-01 8.28594055498717E-01 -4.09492494029997E-03 6.62453197207147E-01 6.62453197207147E-01 -9.82240131168064E-03 8.27484750696778E-01 8.27484750696778E-01 -2.42796208221181E-02 5.39977524045047E-01 1.80693353730325E-01 1.11847157470011E-01 3.10800922128536E-01 3.10800922128536E-01 8.64535147793538E-02 1.80693353730325E-01 5.39977524045047E-01 1.11847157470011E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.20601E-03 2.65738E-03 (free atoms) 2.12861924825343E-03 -0.00000000000000E+00 -1.61047093082589E-04 2.38754777079848E-03 2.02569093423551E-03 -1.15755817272465E-03 -6.54859163626100E-04 -2.89003847886315E-04 1.47314805721127E-04 2.38754777079848E-03 -2.02569093423551E-03 -1.15755817272465E-03 -6.54859163626100E-04 2.89003847886315E-04 1.47314805721127E-04 -1.08730865335397E-03 -0.00000000000000E+00 1.30621912154689E-03 -1.96705574763065E-03 -0.00000000000000E+00 -1.75496599471205E-03 1.83318684547495E-03 -5.54848826572811E-03 4.16782046965623E-03 -6.20600575256348E-03 -0.00000000000000E+00 -5.70536023905766E-03 1.83318684547495E-03 5.54848826572811E-03 4.16782046965623E-03 Reduced forces (fred) -2.17997681060988E-02 -2.17997681060988E-02 4.82567910797623E-03 -1.24736667574330E-02 -3.64293841647518E-02 3.46855331782975E-02 4.99771826825017E-03 8.41546299553510E-03 -4.41419939135104E-03 -3.64293841647518E-02 -1.24736667574330E-02 3.46855331782975E-02 8.41546299553510E-03 4.99771826825017E-03 -4.41419939135104E-03 1.11354233606221E-02 1.11354233606221E-02 -3.91400689365771E-02 2.01451523964663E-02 2.01451523964663E-02 5.25864986060169E-02 -5.15822338529140E-02 1.40339046631868E-02 -1.24886229122444E-01 6.35573911971370E-02 6.35573911971370E-02 1.70957681893578E-01 1.40339046631868E-02 -5.15822338529140E-02 -1.24886229122444E-01 Scale of Primitive Cell (acell) [bohr] 1.18259488663603E+01 1.18259488663603E+01 2.99643974666559E+01 Real space primitive translations (rprimd) [bohr] 1.02412717182680E+01 -5.91297443318015E+00 0.00000000000000E+00 1.02412717182680E+01 5.91297443318015E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99643974666559E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62907074908017E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18256886926233E+01 1.18256886926233E+01 2.99643974666559E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.28421759131721E-05 0.00000000000000E+00 -2.22423361381707E-07 0.00000000000000E+00 -2.57937940641594E-05 0.00000000000000E+00 -2.22423361381707E-07 0.00000000000000E+00 1.14555276302980E-05 Total energy (etotal) [Ha]= -7.66756952714070E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.08309E-04 Relative = 2.71675E-06 --- Iteration: (161/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.678021962631 -7.668E+01 1.191E-05 9.690E-01 5.275E-02 5.830E-02 ETOT 2 -76.676343108506 1.679E-03 1.640E-06 2.769E-01 5.559E-02 7.992E-03 ETOT 3 -76.675925384272 4.177E-04 1.895E-05 1.356E-02 1.121E-02 7.052E-03 ETOT 4 -76.675902884604 2.250E-05 5.815E-06 6.749E-03 4.655E-03 3.695E-03 ETOT 5 -76.675895772170 7.112E-06 5.054E-07 1.246E-03 8.024E-04 2.898E-03 ETOT 6 -76.675894512956 1.259E-06 7.960E-07 2.202E-04 5.926E-04 2.726E-03 ETOT 7 -76.675895214985 -7.020E-07 1.417E-07 1.129E-04 2.498E-04 2.633E-03 ETOT 8 -76.675896867489 -1.653E-06 1.911E-07 3.444E-05 1.622E-04 2.639E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.622E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.91709984E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.92627235E-05 sigma(3 1)= 1.71462433E-07 sigma(3 3)= -1.72288302E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87604749 2 1.90363 0.88604669 3 1.20000 2.58990635 4 1.90363 0.88604669 5 1.20000 2.58990635 6 1.90363 0.90059077 7 1.20000 2.58661239 8 1.41465 4.66587701 9 1.50737 2.63812888 10 1.41465 4.66587701 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634230744859503 Compensation charge over fine fft grid = 1.634206518395188 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33777 0.04108 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04108 38.78983 0.00000 -0.00014 0.00003 0.00000 0.01914 -0.04160 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01309 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01336 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01320 0.00000 0.00000 -0.01309 0.00000 0.00000 19.64125 0.00000 0.00000 -0.00089 0.01914 0.00000 -0.01336 0.00018 0.00000 19.55315 0.03829 0.00222 -0.04160 0.00000 0.00018 -0.01320 0.00000 0.03829 19.59385 Atom # 10 0.64683 -1.86344 0.00204 0.00190 0.00086 -0.01452 -0.01346 -0.00609 -1.86344 5.43802 -0.00554 -0.00513 -0.00233 0.03960 0.03665 0.01668 0.00204 -0.00554 -0.36408 -0.00076 -0.00156 1.26441 0.00409 0.00840 0.00190 -0.00513 -0.00076 -0.36289 0.00033 0.00409 1.25811 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36220 0.00840 -0.00187 1.25440 -0.01452 0.03960 1.26441 0.00409 0.00840 -1.84929 -0.02110 -0.04326 -0.01346 0.03665 0.00409 1.25811 -0.00187 -0.02110 -1.81729 0.01009 -0.00609 0.01668 0.00840 -0.00187 1.25440 -0.04326 0.01009 -1.79829 Augmentation waves occupancies Rhoij: Atom # 1 1.18198 -0.00147 0.00000 0.03082 -0.04679 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17652 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03082 -0.00000 0.00000 0.63848 0.23440 0.00000 -0.00060 -0.00036 -0.04679 0.00025 0.00000 0.23440 0.88259 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00476 0.03323 0.00166 -0.00300 0.01046 -0.00986 -0.00908 -0.00345 0.03323 0.00235 -0.02883 -0.02526 -0.01163 -0.00151 -0.00106 -0.00068 0.00166 -0.02883 1.87964 -0.02215 -0.01441 0.05192 0.00552 0.01365 -0.00300 -0.02526 -0.02215 1.80374 0.06902 0.00546 0.03537 0.00038 0.01046 -0.01163 -0.01441 0.06902 1.82322 0.01375 0.00038 0.03180 -0.00986 -0.00151 0.05192 0.00546 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03537 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22666875200371E+00 0.00000000000000E+00 3.72858641868573E-01 8.49368714703043E+00 -3.20049829131632E+00 2.77987972516290E-01 1.18719767592634E+01 -2.94652022132058E+00 -1.27314256026813E-01 8.49368714703043E+00 3.20049829131632E+00 2.77987972516290E-01 1.18719767592634E+01 2.94652022132058E+00 -1.27314256026813E-01 1.35735046038788E+01 0.00000000000000E+00 -2.66101426638607E-01 1.69531871928043E+01 0.00000000000000E+00 -7.31006770882812E-01 7.37632903354072E+00 -2.13626006071407E+00 3.35743335541149E+00 6.35299024141008E+00 0.00000000000000E+00 2.59796590337991E+00 7.37632903354072E+00 2.13626006071407E+00 3.35743335541149E+00 Reduced coordinates (xred) 1.57521909882797E-01 1.57521909882797E-01 1.24425425385735E-02 6.85266252107793E-01 1.44035993755752E-01 9.27664477859929E-03 8.28715224338320E-01 3.30434720658077E-01 -4.24856197094346E-03 1.44035993755752E-01 6.85266252107793E-01 9.27664477859929E-03 3.30434720658077E-01 8.28715224338320E-01 -4.24856197094346E-03 6.62641421645217E-01 6.62641421645217E-01 -8.87998278364438E-03 8.27633274581650E-01 8.27633274581650E-01 -2.43941854133038E-02 5.40732569708454E-01 1.79473640839635E-01 1.12039799146879E-01 3.10144992625056E-01 3.10144992625056E-01 8.66958617468819E-02 1.79473640839635E-01 5.40732569708454E-01 1.12039799146879E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.63919E-03 8.95363E-04 (free atoms) 1.45053219059866E-04 5.42101086242752E-21 -1.75648352389943E-04 1.09950227997809E-03 -1.46746661277149E-04 -2.44648457417782E-04 -2.21897771243093E-06 -1.57288964589410E-04 1.12861827298069E-04 1.09950227997809E-03 1.46746661277149E-04 -2.44648457417782E-04 -2.21897771243093E-06 1.57288964589410E-04 1.12861827298069E-04 -1.67616642704586E-04 5.42101086242752E-21 3.00093902325461E-04 -1.42862429903112E-03 5.42101086242752E-21 -1.52203298813132E-03 -4.46030709581105E-04 3.42959771902332E-04 2.15017610173045E-03 1.48682537306736E-04 5.42101086242752E-21 -2.63919150502568E-03 -4.46030709581105E-04 -3.42959771902332E-04 2.15017610173045E-03 Reduced forces (fred) -1.48563044235007E-03 -1.48563044235007E-03 5.26355492983314E-03 -1.21288355353146E-02 -1.03932990185502E-02 7.33124209021141E-03 -9.07382168109935E-04 9.52835565998654E-04 -3.38206660854929E-03 -1.03932990185502E-02 -1.21288355353146E-02 7.33124209021141E-03 9.52835565998654E-04 -9.07382168109935E-04 -3.38206660854929E-03 1.71672430753622E-03 1.71672430753622E-03 -8.99274440953128E-03 1.46319244969373E-02 1.46319244969373E-02 4.56099025640843E-02 6.59628255487726E-03 2.54018204303303E-03 -6.44331123308658E-02 -1.52280180405769E-03 -1.52280180405769E-03 7.90871606140213E-02 2.54018204303303E-03 6.59628255487726E-03 -6.44331123308658E-02 Scale of Primitive Cell (acell) [bohr] 1.18267530018049E+01 1.18267530018049E+01 2.99664349720055E+01 Real space primitive translations (rprimd) [bohr] 1.02419680995630E+01 -5.91337650090245E+00 0.00000000000000E+00 1.02419680995630E+01 5.91337650090245E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664349720055E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62981110308285E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264928103767E+01 1.18264928103767E+01 2.99664349720055E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.91709984274943E-05 0.00000000000000E+00 1.71462432869612E-07 0.00000000000000E+00 -4.92627235443522E-05 0.00000000000000E+00 1.71462432869612E-07 0.00000000000000E+00 -1.72288302306257E-05 Total energy (etotal) [Ha]= -7.66758968674888E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.01596E-04 Relative =-2.62920E-06 --- Iteration: (162/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675930802459 -7.668E+01 1.669E-07 1.529E-02 6.278E-03 6.292E-03 ETOT 2 -76.675907664051 2.314E-05 5.601E-08 4.463E-03 6.849E-03 1.993E-03 ETOT 3 -76.675901140540 6.524E-06 3.351E-07 2.030E-04 1.527E-03 2.258E-03 ETOT 4 -76.675901002438 1.381E-07 4.990E-08 1.017E-04 5.619E-04 2.219E-03 ETOT 5 -76.675900924989 7.745E-08 4.954E-08 2.011E-05 9.756E-05 2.159E-03 ETOT 6 -76.675900925905 -9.166E-10 2.008E-08 2.078E-06 6.398E-05 2.144E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.398E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.67059097E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.46337538E-05 sigma(3 1)= 2.44863188E-07 sigma(3 3)= -4.67451054E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87584915 2 1.90363 0.88619225 3 1.20000 2.59021866 4 1.90363 0.88619225 5 1.20000 2.59021866 6 1.90363 0.90029355 7 1.20000 2.58503716 8 1.41465 4.66519030 9 1.50737 2.63790153 10 1.41465 4.66519030 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633643254274124 Compensation charge over fine fft grid = 1.633594860208907 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04143 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04143 38.78665 0.00000 -0.00014 0.00003 0.00000 0.01926 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01258 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01285 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01269 0.00000 0.00000 -0.01258 0.00000 0.00000 19.62404 0.00000 0.00000 -0.00090 0.01926 0.00000 -0.01285 0.00018 0.00000 19.53600 0.03830 0.00222 -0.04158 0.00000 0.00018 -0.01269 0.00000 0.03830 19.57671 Atom # 10 0.64693 -1.86375 0.00204 0.00189 0.00085 -0.01450 -0.01344 -0.00608 -1.86375 5.43906 -0.00553 -0.00512 -0.00233 0.03955 0.03660 0.01667 0.00204 -0.00553 -0.36423 -0.00076 -0.00156 1.26524 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36305 0.00033 0.00408 1.25896 -0.00187 0.00085 -0.00233 -0.00156 0.00033 -0.36236 0.00839 -0.00187 1.25526 -0.01450 0.03955 1.26524 0.00408 0.00839 -1.85372 -0.02106 -0.04322 -0.01344 0.03660 0.00408 1.25896 -0.00187 -0.02106 -1.82182 0.01012 -0.00608 0.01667 0.00839 -0.00187 1.25526 -0.04322 0.01012 -1.80286 Augmentation waves occupancies Rhoij: Atom # 1 1.18201 -0.00147 0.00000 0.03091 -0.04664 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17622 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03091 -0.00000 0.00000 0.63858 0.23446 0.00000 -0.00060 -0.00036 -0.04664 0.00025 0.00000 0.23446 0.88278 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00458 0.03314 0.00210 -0.00278 0.01063 -0.00982 -0.00906 -0.00344 0.03314 0.00234 -0.02882 -0.02524 -0.01163 -0.00150 -0.00106 -0.00068 0.00210 -0.02882 1.87831 -0.02245 -0.01488 0.05183 0.00550 0.01364 -0.00278 -0.02524 -0.02245 1.80305 0.06900 0.00544 0.03531 0.00038 0.01063 -0.01163 -0.01488 0.06900 1.82261 0.01373 0.00037 0.03177 -0.00982 -0.00150 0.05183 0.00544 0.01373 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00550 0.03531 0.00037 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01364 0.00038 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22747564127829E+00 0.00000000000000E+00 3.71848361179470E-01 8.49412781204549E+00 -3.19885641502143E+00 2.76536841598720E-01 1.18722228593127E+01 -2.94660092352737E+00 -1.27940609403018E-01 8.49412781204549E+00 3.19885641502143E+00 2.76536841598720E-01 1.18722228593127E+01 2.94660092352737E+00 -1.27940609403018E-01 1.35739240319020E+01 0.00000000000000E+00 -2.62985506369354E-01 1.69536142224386E+01 0.00000000000000E+00 -7.31586590586613E-01 7.37614113827094E+00 -2.13777268304042E+00 3.35822985263900E+00 6.35130165577332E+00 0.00000000000000E+00 2.59909257741403E+00 7.37614113827094E+00 2.13777268304042E+00 3.35822985263900E+00 Reduced coordinates (xred) 1.57559714730547E-01 1.57559714730547E-01 1.24087038520416E-02 6.85142038802447E-01 1.44194881875672E-01 9.22812665004941E-03 8.28725717877803E-01 3.30436584081449E-01 -4.26942081362448E-03 1.44194881875672E-01 6.85142038802447E-01 9.22812665004941E-03 3.30436584081449E-01 8.28725717877803E-01 -4.26942081362448E-03 6.62655225305903E-01 6.62655225305903E-01 -8.77591407305278E-03 8.27645788050376E-01 8.27645788050376E-01 -2.44132885671981E-02 5.40845849471893E-01 1.79334763942694E-01 1.12065250405582E-01 3.10059436003968E-01 3.10059436003968E-01 8.67325863017704E-02 1.79334763942694E-01 5.40845849471893E-01 1.12065250405582E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.14427E-03 8.15216E-04 (free atoms) -7.95418811509189E-05 -0.00000000000000E+00 -1.53878084642931E-04 8.66815690731266E-04 -5.61831249715310E-04 2.03872340130134E-05 1.00029740396350E-04 -1.39573333915724E-04 2.61706002628662E-04 8.66815690731266E-04 5.61831249715310E-04 2.03872340130134E-05 1.00029740396350E-04 1.39573333915724E-04 2.61706002628662E-04 5.17768000270564E-05 -0.00000000000000E+00 -8.43478029664458E-05 -1.33601784369963E-03 -0.00000000000000E+00 -1.21131753955260E-03 -7.92741339890759E-04 1.19141334201055E-03 1.51481591220397E-03 1.01557474234978E-03 -0.00000000000000E+00 -2.14427487052931E-03 -7.92741339890759E-04 -1.19141334201055E-03 1.51481591220397E-03 Reduced forces (fred) 8.14673612208162E-04 8.14673612208162E-04 4.61122404710267E-03 -1.22003412064360E-02 -5.55563488235926E-03 -6.10938873803011E-04 -1.84986970926193E-03 -1.99153742479696E-04 -7.84247487478613E-03 -5.55563488235926E-03 -1.22003412064360E-02 -6.10938873803011E-04 -1.99153742479696E-04 -1.84986970926193E-03 -7.84247487478613E-03 -5.30301673738256E-04 -5.30301673738256E-04 2.52762840310684E-03 1.36835899145537E-02 1.36835899145537E-02 3.62992337734349E-02 1.51646598655787E-02 1.07396666854071E-03 -4.53940895969526E-02 -1.04015888466062E-02 -1.04015888466062E-02 6.42569204674391E-02 1.07396666854071E-03 1.51646598655787E-02 -4.53940895969526E-02 Scale of Primitive Cell (acell) [bohr] 1.18268720856017E+01 1.18268720856017E+01 2.99667367045986E+01 Real space primitive translations (rprimd) [bohr] 1.02420712261310E+01 -5.91343604280084E+00 0.00000000000000E+00 1.02420712261310E+01 5.91343604280084E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99667367045986E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62992075009417E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266118915536E+01 1.18266118915536E+01 2.99667367045986E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.67059096819640E-06 0.00000000000000E+00 2.44863188411278E-07 0.00000000000000E+00 -3.46337537503168E-05 0.00000000000000E+00 2.44863188411278E-07 0.00000000000000E+00 -4.67451053795855E-06 Total energy (etotal) [Ha]= -7.66759009259054E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.05842E-06 Relative =-5.29295E-08 --- Iteration: (163/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675910028895 -7.668E+01 4.288E-08 2.270E-03 3.237E-03 4.429E-03 ETOT 2 -76.675903337019 6.692E-06 1.232E-08 1.826E-04 3.196E-03 2.256E-03 ETOT 3 -76.675902878858 4.582E-07 1.427E-08 2.232E-05 1.991E-04 2.257E-03 ETOT 4 -76.675902780171 9.869E-08 1.252E-08 4.259E-06 1.849E-04 2.319E-03 At SCF step 4, 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)= -1.86159478E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.13740604E-05 sigma(3 1)= 2.05889719E-07 sigma(3 3)= -1.26667918E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87585811 2 1.90363 0.88620171 3 1.20000 2.59025117 4 1.90363 0.88620171 5 1.20000 2.59025117 6 1.90363 0.90084341 7 1.20000 2.58639638 8 1.41465 4.66612102 9 1.50737 2.63745786 10 1.41465 4.66612102 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633898640022605 Compensation charge over fine fft grid = 1.633939609784235 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04150 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04150 38.78588 0.00000 -0.00014 0.00003 0.00000 0.01922 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01248 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01274 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01258 0.00000 0.00000 -0.01248 0.00000 0.00000 19.62040 0.00000 0.00000 -0.00090 0.01922 0.00000 -0.01274 0.00018 0.00000 19.53232 0.03829 0.00222 -0.04154 0.00000 0.00018 -0.01258 0.00000 0.03829 19.57305 Atom # 10 0.64695 -1.86383 0.00204 0.00189 0.00086 -0.01451 -0.01346 -0.00609 -1.86383 5.43933 -0.00554 -0.00512 -0.00233 0.03958 0.03663 0.01668 0.00204 -0.00554 -0.36429 -0.00076 -0.00156 1.26553 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36310 0.00033 0.00408 1.25923 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36241 0.00840 -0.00187 1.25554 -0.01451 0.03958 1.26553 0.00408 0.00840 -1.85521 -0.02108 -0.04324 -0.01346 0.03663 0.00408 1.25923 -0.00187 -0.02108 -1.82327 0.01011 -0.00609 0.01668 0.00840 -0.00187 1.25554 -0.04324 0.01011 -1.80429 Augmentation waves occupancies Rhoij: Atom # 1 1.18216 -0.00147 0.00000 0.03087 -0.04661 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17649 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03087 -0.00000 0.00000 0.63858 0.23445 0.00000 -0.00060 -0.00036 -0.04661 0.00025 0.00000 0.23445 0.88285 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00472 0.03319 0.00190 -0.00286 0.01056 -0.00984 -0.00907 -0.00345 0.03319 0.00235 -0.02882 -0.02526 -0.01163 -0.00150 -0.00106 -0.00068 0.00190 -0.02882 1.87894 -0.02232 -0.01467 0.05187 0.00551 0.01364 -0.00286 -0.02526 -0.02232 1.80336 0.06901 0.00545 0.03533 0.00038 0.01056 -0.01163 -0.01467 0.06901 1.82293 0.01374 0.00038 0.03178 -0.00984 -0.00150 0.05187 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03533 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01364 0.00038 0.03178 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22705707648659E+00 0.00000000000000E+00 3.72372961529150E-01 8.49391291828317E+00 -3.19966062620086E+00 2.77247937751448E-01 1.18720955028952E+01 -2.94655961057586E+00 -1.27644275257414E-01 8.49391291828317E+00 3.19966062620086E+00 2.77247937751448E-01 1.18720955028952E+01 2.94655961057586E+00 -1.27644275257414E-01 1.35737225043021E+01 0.00000000000000E+00 -2.64565015510653E-01 1.69534009084648E+01 0.00000000000000E+00 -7.31288855544763E-01 7.37627056166327E+00 -2.13703942680696E+00 3.35783499572842E+00 6.35211887750998E+00 0.00000000000000E+00 2.59858305107992E+00 7.37627056166327E+00 2.13703942680696E+00 3.35783499572842E+00 Reduced coordinates (xred) 1.57540009304648E-01 1.57540009304648E-01 1.24262673768904E-02 6.85202713817734E-01 1.44117058633316E-01 9.25189892961997E-03 8.28719837892660E-01 3.30435387231579E-01 -4.25955173266212E-03 1.44117058633316E-01 6.85202713817734E-01 9.25189892961997E-03 3.30435387231579E-01 8.28719837892660E-01 -4.25955173266212E-03 6.62648449947662E-01 6.62648449947662E-01 -8.82866362747224E-03 8.27639199915489E-01 8.27639199915489E-01 -2.44034658462388E-02 5.40792668156958E-01 1.79403910568081E-01 1.12052591823681E-01 3.10100764674626E-01 3.10100764674626E-01 8.67159840531196E-02 1.79403910568081E-01 5.40792668156958E-01 1.12052591823681E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.31875E-03 8.03530E-04 (free atoms) 1.36046751478167E-06 -0.00000000000000E+00 -1.78854691725450E-04 9.64421350324115E-04 -5.06338186398543E-04 -3.48177463816373E-05 5.67519378718567E-05 -1.21492254455995E-04 3.30134583650716E-04 9.64421350324115E-04 5.06338186398543E-04 -3.48177463816373E-05 5.67519378718567E-05 1.21492254455995E-04 3.30134583650716E-04 -1.43705027120225E-05 -0.00000000000000E+00 -1.36215203012919E-04 -1.37797775277515E-03 -0.00000000000000E+00 -1.19357675933429E-03 -6.45983253574889E-04 8.67873648909615E-04 1.61837939962910E-03 6.40607718730223E-04 -0.00000000000000E+00 -2.31874581972369E-03 -6.45983253574889E-04 -8.67873648909615E-04 1.61837939962910E-03 Reduced forces (fred) -1.39339407820410E-05 -1.39339407820410E-05 5.35966668197152E-03 -1.28718111474812E-02 -6.88344186421427E-03 1.04336941582417E-03 -1.29968805893283E-03 1.37178652452187E-04 -9.89301041806275E-03 -6.88344186421427E-03 -1.28718111474812E-02 1.04336941582417E-03 1.37178652452187E-04 -1.29968805893283E-03 -9.89301041806275E-03 1.47183032025293E-04 1.47183032025293E-04 4.08190625654380E-03 1.41132810578136E-02 1.41132810578136E-02 3.57674351601550E-02 1.17482675074473E-02 1.48408431823698E-03 -4.84973251934372E-02 -6.56111955656492E-03 -6.56111955656492E-03 6.94849242926813E-02 1.48408431823698E-03 1.17482675074473E-02 -4.84973251934372E-02 Scale of Primitive Cell (acell) [bohr] 1.18268174199160E+01 1.18268174199160E+01 2.99665981935707E+01 Real space primitive translations (rprimd) [bohr] 1.02420238856472E+01 -5.91340870995798E+00 0.00000000000000E+00 1.02420238856472E+01 5.91340870995798E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665981935707E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62987041611197E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265572270706E+01 1.18265572270706E+01 2.99665981935707E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.86159477534528E-06 0.00000000000000E+00 2.05889718712608E-07 0.00000000000000E+00 -3.13740603962367E-05 0.00000000000000E+00 2.05889718712608E-07 0.00000000000000E+00 -1.26667918423690E-06 Total energy (etotal) [Ha]= -7.66759027801707E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.85427E-06 Relative =-2.41832E-08 --- Iteration: (164/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675939364383 -7.668E+01 1.365E-06 1.293E-02 7.542E-03 8.410E-03 ETOT 2 -76.675903439491 3.592E-05 1.068E-07 9.628E-04 7.475E-03 2.608E-03 ETOT 3 -76.675901178475 2.261E-06 1.271E-07 1.278E-04 4.963E-04 2.628E-03 ETOT 4 -76.675900725428 4.530E-07 1.246E-07 2.235E-05 4.166E-04 2.767E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 4.166E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.15812636E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.07012295E-05 sigma(3 1)= 1.33574406E-07 sigma(3 3)= 3.11336603E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87723054 2 1.90363 0.88598529 3 1.20000 2.59082145 4 1.90363 0.88598529 5 1.20000 2.59082145 6 1.90363 0.90161215 7 1.20000 2.58534933 8 1.41465 4.66702453 9 1.50737 2.64141951 10 1.41465 4.66702453 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634577708705769 Compensation charge over fine fft grid = 1.634689514514459 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04151 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04151 38.78565 0.00000 -0.00014 0.00003 0.00000 0.01907 -0.04143 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01246 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01273 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01257 0.00000 0.00000 -0.01246 0.00000 0.00000 19.61993 0.00000 0.00000 -0.00089 0.01907 0.00000 -0.01273 0.00018 0.00000 19.53178 0.03829 0.00221 -0.04143 0.00000 0.00018 -0.01257 0.00000 0.03829 19.57252 Atom # 10 0.64696 -1.86385 0.00205 0.00190 0.00086 -0.01453 -0.01348 -0.00610 -1.86385 5.43939 -0.00555 -0.00513 -0.00234 0.03963 0.03670 0.01672 0.00205 -0.00555 -0.36433 -0.00076 -0.00156 1.26571 0.00409 0.00841 0.00190 -0.00513 -0.00076 -0.36313 0.00033 0.00409 1.25940 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36244 0.00841 -0.00186 1.25569 -0.01453 0.03963 1.26571 0.00409 0.00841 -1.85615 -0.02111 -0.04330 -0.01348 0.03670 0.00409 1.25940 -0.00186 -0.02111 -1.82411 0.01008 -0.00610 0.01672 0.00841 -0.00186 1.25569 -0.04330 0.01008 -1.80508 Augmentation waves occupancies Rhoij: Atom # 1 1.18234 -0.00147 0.00000 0.03072 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17691 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03072 -0.00000 0.00000 0.63855 0.23447 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23447 0.88288 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00497 0.03329 0.00144 -0.00307 0.01040 -0.00987 -0.00910 -0.00346 0.03329 0.00235 -0.02884 -0.02529 -0.01165 -0.00151 -0.00107 -0.00069 0.00144 -0.02884 1.88039 -0.02204 -0.01419 0.05196 0.00552 0.01367 -0.00307 -0.02529 -0.02204 1.80404 0.06902 0.00546 0.03538 0.00039 0.01040 -0.01165 -0.01419 0.06902 1.82367 0.01376 0.00038 0.03182 -0.00987 -0.00151 0.05196 0.00546 0.01376 0.00192 0.00039 0.00070 -0.00910 -0.00107 0.00552 0.03538 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01367 0.00039 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22598099839327E+00 0.00000000000000E+00 3.73978364351120E-01 8.49337283894686E+00 -3.20172525503331E+00 2.78978416886255E-01 1.18717248714545E+01 -2.94647319976123E+00 -1.26984786356998E-01 8.49337283894686E+00 3.20172525503331E+00 2.78978416886255E-01 1.18717248714545E+01 2.94647319976123E+00 -1.26984786356998E-01 1.35730432857905E+01 0.00000000000000E+00 -2.68708599470451E-01 1.69528330255298E+01 0.00000000000000E+00 -7.30769180768139E-01 7.37689802315734E+00 -2.13533926265542E+00 3.35693528638430E+00 6.35407266147257E+00 0.00000000000000E+00 2.59753302255014E+00 7.37689802315734E+00 2.13533926265542E+00 3.35693528638430E+00 Reduced coordinates (xred) 1.57489018727556E-01 1.57489018727556E-01 1.24799626388277E-02 6.85357629848639E-01 1.43917530023180E-01 9.30973701064409E-03 8.28702551400032E-01 3.30427835009614E-01 -4.23758575495279E-03 1.43917530023180E-01 6.85357629848639E-01 9.30973701064409E-03 3.30427835009614E-01 8.28702551400032E-01 -4.23758575495279E-03 6.62621779015575E-01 6.62621779015575E-01 -8.96702483829903E-03 8.27619579648034E-01 8.27619579648034E-01 -2.43863628031448E-02 5.40684838511852E-01 1.79580055484070E-01 1.12023664865555E-01 3.10199182474202E-01 3.10199182474202E-01 8.66817927576986E-02 1.79580055484070E-01 5.40684838511852E-01 1.12023664865555E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.76717E-03 8.76528E-04 (free atoms) 2.64766488639120E-04 -0.00000000000000E+00 -1.88891868207991E-04 1.18753324109741E-03 -1.86920007361412E-04 -1.82023309999615E-04 -4.59037559970785E-05 -1.42861106069862E-04 3.18265604248143E-04 1.18753324109741E-03 1.86920007361412E-04 -1.82023309999615E-04 -4.59037559970785E-05 1.42861106069862E-04 3.18265604248143E-04 -1.47462859000378E-04 -0.00000000000000E+00 1.90578738476072E-05 -1.49075955352738E-03 -0.00000000000000E+00 -1.30122411633580E-03 -3.27938910460529E-04 2.21513064710447E-05 1.98287411984452E-03 -2.53925225390969E-04 -0.00000000000000E+00 -2.76717471748991E-03 -3.27938910460529E-04 -2.21513064710447E-05 1.98287411984452E-03 Reduced forces (fred) -2.71171815108803E-03 -2.71171815108803E-03 5.66039129731623E-03 -1.32679483171509E-02 -1.10573011617851E-02 5.45456598849461E-03 -3.74645075539769E-04 1.31493060019360E-03 -9.53724410485270E-03 -1.10573011617851E-02 -1.32679483171509E-02 5.45456598849461E-03 1.31493060019360E-03 -3.74645075539769E-04 -9.53724410485270E-03 1.51030333717080E-03 1.51030333717080E-03 -5.71094056593076E-04 1.52682454678699E-02 1.52682454678699E-02 3.89928784856687E-02 3.48971371578326E-03 3.22773682347998E-03 -5.94194102590101E-02 2.60068276106628E-03 2.60068276106628E-03 8.29220010243444E-02 3.22773682347998E-03 3.48971371578326E-03 -5.94194102590101E-02 Scale of Primitive Cell (acell) [bohr] 1.18267016279933E+01 1.18267016279933E+01 2.99663048018748E+01 Real space primitive translations (rprimd) [bohr] 1.02419236098422E+01 -5.91335081399666E+00 0.00000000000000E+00 1.02419236098422E+01 5.91335081399666E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663048018748E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62976380106641E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264414376954E+01 1.18264414376954E+01 2.99663048018748E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.15812635627066E-08 0.00000000000000E+00 1.33574406457942E-07 0.00000000000000E+00 -3.07012295318745E-05 0.00000000000000E+00 1.33574406457942E-07 0.00000000000000E+00 3.11336603313277E-07 Total energy (etotal) [Ha]= -7.66759007254277E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.05474E-06 Relative = 2.67978E-08 --- Iteration: (165/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675917157858 -7.668E+01 7.859E-08 6.338E-03 4.276E-03 5.389E-03 ETOT 2 -76.675905927734 1.123E-05 9.898E-09 1.938E-03 4.454E-03 2.502E-03 ETOT 3 -76.675902934088 2.994E-06 1.216E-07 8.163E-05 8.985E-04 2.673E-03 ETOT 4 -76.675902829774 1.043E-07 6.904E-09 6.152E-05 3.701E-04 2.634E-03 ETOT 5 -76.675902748319 8.145E-08 3.028E-09 1.277E-05 6.667E-05 2.594E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.667E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.48569645E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.65609528E-05 sigma(3 1)= 1.78608500E-07 sigma(3 3)= -5.42775558E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87642471 2 1.90363 0.88597477 3 1.20000 2.58990078 4 1.90363 0.88597477 5 1.20000 2.58990078 6 1.90363 0.90065692 7 1.20000 2.58674870 8 1.41465 4.66650336 9 1.50737 2.63919046 10 1.41465 4.66650336 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634300266914031 Compensation charge over fine fft grid = 1.634309850920848 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04137 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04137 38.78706 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04151 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01267 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01293 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01277 0.00000 0.00000 -0.01267 0.00000 0.00000 19.62677 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01293 0.00018 0.00000 19.53868 0.03829 0.00222 -0.04151 0.00000 0.00018 -0.01277 0.00000 0.03829 19.57939 Atom # 10 0.64692 -1.86373 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86373 5.43897 -0.00554 -0.00513 -0.00233 0.03960 0.03666 0.01669 0.00204 -0.00554 -0.36425 -0.00076 -0.00156 1.26529 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36306 0.00033 0.00408 1.25899 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36237 0.00840 -0.00187 1.25528 -0.01452 0.03960 1.26529 0.00408 0.00840 -1.85393 -0.02108 -0.04326 -0.01347 0.03666 0.00408 1.25899 -0.00187 -0.02108 -1.82194 0.01009 -0.00609 0.01669 0.00840 -0.00187 1.25528 -0.04326 0.01009 -1.80293 Augmentation waves occupancies Rhoij: Atom # 1 1.18216 -0.00147 0.00000 0.03080 -0.04668 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17660 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03080 -0.00000 0.00000 0.63858 0.23446 0.00000 -0.00060 -0.00036 -0.04668 0.00025 0.00000 0.23446 0.88279 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00476 0.03321 0.00167 -0.00298 0.01047 -0.00986 -0.00908 -0.00346 0.03321 0.00235 -0.02883 -0.02527 -0.01164 -0.00151 -0.00106 -0.00068 0.00167 -0.02883 1.87965 -0.02218 -0.01443 0.05192 0.00552 0.01366 -0.00298 -0.02527 -0.02218 1.80373 0.06901 0.00545 0.03535 0.00038 0.01047 -0.01164 -0.01443 0.06901 1.82330 0.01375 0.00038 0.03180 -0.00986 -0.00151 0.05192 0.00545 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00552 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00068 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22658329820766E+00 0.00000000000000E+00 3.73153019674250E-01 8.49363335096053E+00 -3.20067032722341E+00 2.78054596004562E-01 1.18719134784232E+01 -2.94652667050877E+00 -1.27344385880576E-01 8.49363335096053E+00 3.20067032722341E+00 2.78054596004562E-01 1.18719134784232E+01 2.94652667050877E+00 -1.27344385880576E-01 1.35734264428224E+01 0.00000000000000E+00 -2.66527553859351E-01 1.69531454490700E+01 0.00000000000000E+00 -7.31038508310767E-01 7.37656527560069E+00 -2.13625255205971E+00 3.35740559055260E+00 6.35304763079088E+00 0.00000000000000E+00 2.59812043081053E+00 7.37656527560069E+00 2.13625255205971E+00 3.35740559055260E+00 Reduced coordinates (xred) 1.57517589235327E-01 1.57517589235327E-01 1.24523543519072E-02 6.85277524396378E-01 1.44018685024445E-01 9.27885927775096E-03 8.28711896974911E-01 3.30430773707353E-01 -4.24956340724575E-03 1.44018685024445E-01 6.85277524396378E-01 9.27885927775096E-03 3.30430773707353E-01 8.28711896974911E-01 -4.24956340724575E-03 6.62636979533150E-01 6.62636979533150E-01 -8.89419452668763E-03 8.27630454349886E-01 8.27630454349886E-01 -2.43952214518378E-02 5.40742956699685E-01 1.79485639100146E-01 1.12038766705230E-01 3.10147501121472E-01 3.10147501121472E-01 8.67009364727247E-02 1.79485639100146E-01 5.40742956699685E-01 1.12038766705230E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.59351E-03 8.54888E-04 (free atoms) 1.46020963631469E-04 -0.00000000000000E+00 -1.64723800949581E-04 1.12743871363836E-03 -1.62717848526461E-04 -1.73970746651250E-04 8.38053424487544E-06 -1.55402824668047E-04 2.01418876448590E-04 1.12743871363836E-03 1.62717848526461E-04 -1.73970746651250E-04 8.38053424487544E-06 1.55402824668047E-04 2.01418876448590E-04 -1.79734302433554E-04 -0.00000000000000E+00 1.66094430867223E-04 -1.43818866325117E-03 -0.00000000000000E+00 -1.37007902411194E-03 -4.60393229218588E-04 3.79083209238153E-04 1.95366163981715E-03 1.21049964723959E-04 -0.00000000000000E+00 -2.59351114503469E-03 -4.60393229218588E-04 -3.79083209238153E-04 1.95366163981715E-03 Reduced forces (fred) -1.49554346510980E-03 -1.49554346510980E-03 4.93618973564963E-03 -1.25094150661301E-02 -1.05849894434738E-02 5.21328799464777E-03 -1.00478952578110E-03 8.33123034719110E-04 -6.03581136884966E-03 -1.05849894434738E-02 -1.25094150661301E-02 5.21328799464777E-03 8.33123034719110E-04 -1.00478952578110E-03 -6.03581136884966E-03 1.84083473205241E-03 1.84083473205241E-03 -4.97726266677333E-03 1.47298963342600E-02 1.47298963342600E-02 4.10564227929650E-02 6.95700108472122E-03 2.47367336386555E-03 -5.85443298285084E-02 -1.23979104912354E-03 -1.23979104912354E-03 7.77183565435793E-02 2.47367336386555E-03 6.95700108472122E-03 -5.85443298285084E-02 Scale of Primitive Cell (acell) [bohr] 1.18267641815787E+01 1.18267641815787E+01 2.99664632991349E+01 Real space primitive translations (rprimd) [bohr] 1.02419777812471E+01 -5.91338209078933E+00 0.00000000000000E+00 1.02419777812471E+01 5.91338209078933E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664632991349E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62982139682246E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265039899045E+01 1.18265039899045E+01 2.99664632991349E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.48569645178414E-06 0.00000000000000E+00 1.78608499665680E-07 0.00000000000000E+00 -3.65609528356393E-05 0.00000000000000E+00 1.78608499665680E-07 0.00000000000000E+00 -5.42775558280847E-06 Total energy (etotal) [Ha]= -7.66759027483194E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.02289E-06 Relative =-2.63824E-08 --- Iteration: (166/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677725058333 -7.668E+01 1.222E-05 9.372E-01 5.086E-02 5.048E-02 ETOT 2 -76.676149461588 1.576E-03 2.460E-06 2.667E-01 5.333E-02 1.126E-02 ETOT 3 -76.675750715428 3.987E-04 1.842E-05 1.381E-02 1.127E-02 5.561E-03 ETOT 4 -76.675729923361 2.079E-05 9.656E-06 6.501E-03 4.665E-03 5.142E-03 ETOT 5 -76.675723707755 6.216E-06 2.107E-06 1.211E-03 7.953E-04 5.606E-03 ETOT 6 -76.675722779627 9.281E-07 3.650E-06 1.956E-04 5.607E-04 6.035E-03 ETOT 7 -76.675723450429 -6.708E-07 1.083E-06 9.663E-05 2.327E-04 6.132E-03 ETOT 8 -76.675724859711 -1.409E-06 1.448E-06 2.852E-05 1.462E-04 6.067E-03 At SCF step 8, 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)= -1.52847837E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.74077560E-05 sigma(3 1)= 4.50150525E-07 sigma(3 3)= -1.28338334E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87568471 2 1.90363 0.88388029 3 1.20000 2.58372881 4 1.90363 0.88388029 5 1.20000 2.58372881 6 1.90363 0.89819656 7 1.20000 2.58171892 8 1.41465 4.65613278 9 1.50737 2.62952666 10 1.41465 4.65613278 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.629567651340775 Compensation charge over fine fft grid = 1.629539041870310 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04140 0.00000 -0.00003 0.00014 0.00000 -0.00096 0.00226 0.04140 38.78771 0.00000 -0.00014 0.00001 0.00000 0.02024 -0.04219 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01262 0.00000 0.00000 -0.00003 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01288 0.00018 0.00014 0.00001 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01273 0.00000 0.00000 -0.01262 0.00000 0.00000 19.62567 0.00000 0.00000 -0.00096 0.02024 0.00000 -0.01288 0.00018 0.00000 19.53792 0.03826 0.00226 -0.04219 0.00000 0.00018 -0.01273 0.00000 0.03826 19.57858 Atom # 10 0.64692 -1.86371 0.00203 0.00187 0.00084 -0.01442 -0.01329 -0.00601 -1.86371 5.43891 -0.00551 -0.00506 -0.00231 0.03937 0.03620 0.01648 0.00203 -0.00551 -0.36406 -0.00075 -0.00155 1.26434 0.00405 0.00833 0.00187 -0.00506 -0.00075 -0.36289 0.00034 0.00405 1.25816 -0.00192 0.00084 -0.00231 -0.00155 0.00034 -0.36222 0.00833 -0.00192 1.25453 -0.01442 0.03937 1.26434 0.00405 0.00833 -1.84928 -0.02095 -0.04293 -0.01329 0.03620 0.00405 1.25816 -0.00192 -0.02095 -1.81787 0.01036 -0.00601 0.01648 0.00833 -0.00192 1.25453 -0.04293 0.01036 -1.79924 Augmentation waves occupancies Rhoij: Atom # 1 1.18106 -0.00147 0.00000 0.03183 -0.04665 0.00000 -0.00006 0.00023 -0.00147 0.00000 0.00000 -0.00001 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17399 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03183 -0.00001 0.00000 0.63858 0.23406 0.00000 -0.00060 -0.00036 -0.04665 0.00024 0.00000 0.23406 0.88247 0.00000 -0.00037 -0.00115 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 0.00023 -0.00000 0.00000 -0.00036 -0.00115 0.00000 0.00000 0.00000 Atom # 10 2.00343 0.03265 0.00464 -0.00162 0.01148 -0.00962 -0.00890 -0.00334 0.03265 0.00231 -0.02874 -0.02502 -0.01153 -0.00149 -0.00105 -0.00068 0.00464 -0.02874 1.87041 -0.02389 -0.01747 0.05134 0.00543 0.01350 -0.00162 -0.02502 -0.02389 1.79921 0.06914 0.00536 0.03505 0.00032 0.01148 -0.01153 -0.01747 0.06914 1.81840 0.01359 0.00032 0.03154 -0.00962 -0.00149 0.05134 0.00536 0.01359 0.00188 0.00038 0.00069 -0.00890 -0.00105 0.00543 0.03505 0.00032 0.00038 0.00102 0.00009 -0.00334 -0.00068 0.01350 0.00032 0.03154 0.00069 0.00009 0.00091 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.23403535746930E+00 0.00000000000000E+00 3.61221713688397E-01 8.49734107235171E+00 -3.18646109833455E+00 2.66189957871733E-01 1.18746840780439E+01 -2.94697256172407E+00 -1.31822217643474E-01 8.49734107235171E+00 3.18646109833455E+00 2.66189957871733E-01 1.18746840780439E+01 2.94697256172407E+00 -1.31822217643474E-01 1.35783662543737E+01 0.00000000000000E+00 -2.37284558600573E-01 1.69574851127817E+01 0.00000000000000E+00 -7.33610667481348E-01 7.37132221938522E+00 -2.14731701543927E+00 3.36313396664333E+00 6.33982429735238E+00 0.00000000000000E+00 2.60517136663108E+00 7.37132221938522E+00 2.14731701543927E+00 3.36313396664333E+00 Reduced coordinates (xred) 1.57871514931996E-01 1.57871514931996E-01 1.20534451723605E-02 6.84214289264107E-01 1.45392044437682E-01 8.88237318260347E-03 8.28833016314418E-01 3.30507657194239E-01 -4.39871639121684E-03 1.45392044437682E-01 6.84214289264107E-01 8.88237318260347E-03 3.30507657194239E-01 8.28833016314418E-01 -4.39871639121684E-03 6.62836677381567E-01 6.62836677381567E-01 -7.91784189310112E-03 8.27790536676910E-01 8.27790536676910E-01 -2.44795249655814E-02 5.41388680653805E-01 1.78282984740022E-01 1.12222907256366E-01 3.09482598547996E-01 3.09482598547996E-01 8.69307935883919E-02 1.78282984740022E-01 5.41388680653805E-01 1.12222907256366E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.06726E-03 2.19271E-03 (free atoms) -1.65561220823528E-03 -0.00000000000000E+00 -8.13710640138322E-05 -4.23552397851778E-04 -2.78321160241817E-03 9.30326392831748E-04 6.37797738444392E-04 6.60962072286921E-05 4.67631709631861E-04 -4.23552397851778E-04 2.78321160241817E-03 9.30326392831748E-04 6.37797738444392E-04 -6.60962072286921E-05 4.67631709631861E-04 1.01018699889658E-03 -0.00000000000000E+00 -1.37650638710920E-03 -8.19629788837360E-04 -0.00000000000000E+00 -6.44869488179685E-04 -2.51534898344445E-03 5.85896875965249E-03 -4.77984150316210E-04 6.06726228387972E-03 -0.00000000000000E+00 2.62799035007918E-04 -2.51534898344445E-03 -5.85896875965249E-03 -4.77984150316210E-04 Reduced forces (fred) 1.69578040154904E-02 1.69578040154904E-02 2.43855551399737E-03 -1.21209374567219E-02 2.07975085973966E-02 -2.78803353815246E-02 -6.14184225724282E-03 -6.92359540535026E-03 -1.40141449280907E-02 2.07975085973966E-02 -1.21209374567219E-02 -2.78803353815246E-02 -6.92359540535026E-03 -6.14184225724282E-03 -1.40141449280907E-02 -1.03469599107053E-02 -1.03469599107053E-02 4.12516080626295E-02 8.39515513066728E-03 8.39515513066728E-03 1.93256665040280E-02 6.04122475993867E-02 -8.88472819642222E-03 1.43243903650910E-02 -6.21446521164986E-02 -6.21446521164986E-02 -7.87565019160630E-03 -8.88472819642222E-03 6.04122475993867E-02 1.43243903650910E-02 Scale of Primitive Cell (acell) [bohr] 1.18275038899370E+01 1.18275038899370E+01 2.99683375601780E+01 Real space primitive translations (rprimd) [bohr] 1.02426183686854E+01 -5.91375194496848E+00 0.00000000000000E+00 1.02426183686854E+01 5.91375194496848E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99683375601780E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.63050252408347E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18272436819891E+01 1.18272436819891E+01 2.99683375601780E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.52847837310057E-05 0.00000000000000E+00 4.50150525240322E-07 0.00000000000000E+00 -3.74077559891936E-05 0.00000000000000E+00 4.50150525240322E-07 0.00000000000000E+00 -1.28338333709827E-05 Total energy (etotal) [Ha]= -7.66757248597107E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.77889E-04 Relative = 2.32001E-06 --- Iteration: (167/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.677480457880 -7.668E+01 1.709E-05 5.221E-01 4.731E-02 5.317E-02 ETOT 2 -76.676021048465 1.459E-03 3.527E-06 4.288E-02 4.637E-02 6.798E-03 ETOT 3 -76.675921704161 9.934E-05 5.064E-06 6.505E-03 3.366E-03 3.930E-03 ETOT 4 -76.675898459925 2.324E-05 6.081E-06 1.232E-03 2.748E-03 2.058E-03 ETOT 5 -76.675895878671 2.581E-06 1.580E-06 5.577E-04 8.019E-04 2.276E-03 ETOT 6 -76.675894028293 1.850E-06 2.090E-06 1.986E-04 2.286E-04 2.282E-03 ETOT 7 -76.675894237018 -2.087E-07 6.733E-07 6.714E-05 1.855E-04 2.281E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.855E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.35147153E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.61539939E-05 sigma(3 1)= 1.77090629E-07 sigma(3 3)= 1.28563249E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87604598 2 1.90363 0.88638331 3 1.20000 2.59087672 4 1.90363 0.88638331 5 1.20000 2.59087672 6 1.90363 0.90101360 7 1.20000 2.58640518 8 1.41465 4.66587240 9 1.50737 2.63764343 10 1.41465 4.66587240 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634043210926699 Compensation charge over fine fft grid = 1.633970578953282 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33786 0.04187 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04187 38.78235 0.00000 -0.00014 0.00003 0.00000 0.01923 -0.04143 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01194 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01221 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01205 0.00000 0.00000 -0.01194 0.00000 0.00000 19.60223 0.00000 0.00000 -0.00090 0.01923 0.00000 -0.01221 0.00018 0.00000 19.51413 0.03829 0.00222 -0.04143 0.00000 0.00018 -0.01205 0.00000 0.03829 19.55489 Atom # 10 0.64706 -1.86417 0.00204 0.00190 0.00086 -0.01451 -0.01347 -0.00609 -1.86417 5.44044 -0.00554 -0.00513 -0.00233 0.03960 0.03666 0.01668 0.00204 -0.00554 -0.36448 -0.00076 -0.00156 1.26655 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36329 0.00033 0.00408 1.26026 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36260 0.00840 -0.00187 1.25656 -0.01451 0.03960 1.26655 0.00408 0.00840 -1.86063 -0.02108 -0.04324 -0.01347 0.03666 0.00408 1.26026 -0.00187 -0.02108 -1.82868 0.01012 -0.00609 0.01668 0.00840 -0.00187 1.25656 -0.04324 0.01012 -1.80970 Augmentation waves occupancies Rhoij: Atom # 1 1.18246 -0.00147 0.00000 0.03088 -0.04644 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17672 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03088 -0.00000 0.00000 0.63872 0.23451 0.00000 -0.00060 -0.00036 -0.04644 0.00025 0.00000 0.23451 0.88318 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00476 0.03318 0.00185 -0.00285 0.01056 -0.00985 -0.00908 -0.00345 0.03318 0.00235 -0.02884 -0.02528 -0.01164 -0.00151 -0.00106 -0.00068 0.00185 -0.02884 1.87907 -0.02232 -0.01462 0.05188 0.00551 0.01365 -0.00285 -0.02528 -0.02232 1.80334 0.06905 0.00545 0.03533 0.00038 0.01056 -0.01164 -0.01462 0.06905 1.82299 0.01374 0.00038 0.03178 -0.00985 -0.00151 0.05188 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03533 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03178 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22702578104218E+00 0.00000000000000E+00 3.72417339053879E-01 8.49385948410699E+00 -3.19979803336152E+00 2.77324775238123E-01 1.18720889870887E+01 -2.94654840115009E+00 -1.27629814125273E-01 8.49385948410699E+00 3.19979803336152E+00 2.77324775238123E-01 1.18720889870887E+01 2.94654840115009E+00 -1.27629814125273E-01 1.35737237397319E+01 0.00000000000000E+00 -2.64732214566830E-01 1.69534223837427E+01 0.00000000000000E+00 -7.31168568651555E-01 7.37623828168988E+00 -2.13691332069172E+00 3.35774641708554E+00 6.35224325087573E+00 0.00000000000000E+00 2.59857368747683E+00 7.37623828168988E+00 2.13691332069172E+00 3.35774641708554E+00 Reduced coordinates (xred) 1.57538594682506E-01 1.57538594682506E-01 1.24277572044850E-02 6.85212215760830E-01 1.44102935309788E-01 9.25446968232906E-03 8.28719167345143E-01 3.30436254318440E-01 -4.25907221729270E-03 1.44102935309788E-01 6.85212215760830E-01 9.25446968232906E-03 3.30436254318440E-01 8.28719167345143E-01 -4.25907221729270E-03 6.62648986298253E-01 6.62648986298253E-01 -8.83424948795477E-03 8.27640842872723E-01 8.27640842872723E-01 -2.43994693422096E-02 5.40780818061920E-01 1.79413126323264E-01 1.12049716406280E-01 3.10107059169885E-01 3.10107059169885E-01 8.67157338806218E-02 1.79413126323264E-01 5.40780818061920E-01 1.12049716406280E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.28147E-03 7.52374E-04 (free atoms) -4.49118875829480E-07 -0.00000000000000E+00 -1.35481659478010E-04 9.45546672930569E-04 -5.97725898950424E-04 1.40766618347674E-04 5.10183157355396E-05 -1.02338173737248E-04 4.70660018430066E-04 9.45546672930569E-04 5.97725898950424E-04 1.40766618347674E-04 5.10183157355396E-05 1.02338173737248E-04 4.70660018430066E-04 2.23667646604445E-05 -0.00000000000000E+00 -3.78061356242027E-04 -1.38498337085854E-03 -0.00000000000000E+00 -9.47403855375015E-04 -5.81784280554269E-04 9.08896250321320E-04 1.25978170292155E-03 5.33504308850247E-04 -0.00000000000000E+00 -2.28146980830354E-03 -5.81784280554269E-04 -9.08896250321320E-04 1.25978170292155E-03 Reduced forces (fred) 4.59988294923949E-06 4.59988294923949E-06 4.05992153557646E-03 -1.32188996498701E-02 -6.14970965425014E-03 -4.21829366072057E-03 -1.12769744618352E-03 8.26365802050123E-05 -1.41040695258769E-02 -6.14970965425014E-03 -1.32188996498701E-02 -4.21829366072057E-03 8.26365802050123E-05 -1.12769744618352E-03 -1.41040695258769E-02 -2.29080773328026E-04 -2.29080773328026E-04 1.13292046162556E-02 1.41850225752063E-02 1.41850225752063E-02 2.83904502657017E-02 1.13333153591105E-02 5.83973075113364E-04 -3.77513449829462E-02 -5.46415994895256E-03 -5.46415994895256E-03 6.83678399215535E-02 5.83973075113364E-04 1.13333153591105E-02 -3.77513449829462E-02 Scale of Primitive Cell (acell) [bohr] 1.18268089236774E+01 1.18268089236774E+01 2.99665766659392E+01 Real space primitive translations (rprimd) [bohr] 1.02420165279046E+01 -5.91340446183870E+00 0.00000000000000E+00 1.02420165279046E+01 5.91340446183870E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665766659392E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986259315628E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265487310189E+01 1.18265487310189E+01 2.99665766659392E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.35147153486511E-05 0.00000000000000E+00 1.77090629400183E-07 0.00000000000000E+00 -1.61539939172313E-05 0.00000000000000E+00 1.77090629400183E-07 0.00000000000000E+00 1.28563249338699E-05 Total energy (etotal) [Ha]= -7.66758942370177E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.69377E-04 Relative =-2.20901E-06 --- Iteration: (168/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675954027023 -7.668E+01 8.151E-07 2.010E-02 9.328E-03 1.024E-02 ETOT 2 -76.675901409886 5.262E-05 2.739E-07 1.423E-03 9.369E-03 2.747E-03 ETOT 3 -76.675898446072 2.964E-06 7.342E-07 1.724E-04 6.599E-04 2.768E-03 ETOT 4 -76.675897951803 4.943E-07 1.447E-07 2.824E-05 5.031E-04 2.926E-03 ETOT 5 -76.675897946972 4.830E-09 1.804E-07 1.384E-05 1.171E-04 2.959E-03 ETOT 6 -76.675897939541 7.431E-09 5.513E-08 4.053E-06 3.550E-05 2.952E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.550E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.48557594E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.26989080E-05 sigma(3 1)= 1.11998049E-07 sigma(3 3)= -1.09344462E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87766705 2 1.90363 0.88670053 3 1.20000 2.59058199 4 1.90363 0.88670053 5 1.20000 2.59058199 6 1.90363 0.90202182 7 1.20000 2.58341464 8 1.41465 4.66897496 9 1.50737 2.64153609 10 1.41465 4.66897496 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634902890402997 Compensation charge over fine fft grid = 1.634881085193074 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04146 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04146 38.78606 0.00000 -0.00014 0.00003 0.00000 0.01902 -0.04141 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01280 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01264 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62227 0.00000 0.00000 -0.00089 0.01902 0.00000 -0.01280 0.00018 0.00000 19.53414 0.03830 0.00221 -0.04141 0.00000 0.00018 -0.01264 0.00000 0.03830 19.57488 Atom # 10 0.64694 -1.86380 0.00205 0.00190 0.00086 -0.01453 -0.01349 -0.00610 -1.86380 5.43923 -0.00555 -0.00514 -0.00234 0.03964 0.03672 0.01672 0.00205 -0.00555 -0.36431 -0.00076 -0.00156 1.26563 0.00409 0.00841 0.00190 -0.00514 -0.00076 -0.36312 0.00033 0.00409 1.25931 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36243 0.00841 -0.00186 1.25560 -0.01453 0.03964 1.26563 0.00409 0.00841 -1.85568 -0.02111 -0.04331 -0.01349 0.03672 0.00409 1.25931 -0.00186 -0.02111 -1.82360 0.01006 -0.00610 0.01672 0.00841 -0.00186 1.25560 -0.04331 0.01006 -1.80455 Augmentation waves occupancies Rhoij: Atom # 1 1.18239 -0.00147 0.00000 0.03071 -0.04658 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17696 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03071 -0.00000 0.00000 0.63864 0.23453 0.00000 -0.00060 -0.00036 -0.04658 0.00025 0.00000 0.23453 0.88299 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00498 0.03330 0.00127 -0.00316 0.01034 -0.00989 -0.00911 -0.00347 0.03330 0.00235 -0.02885 -0.02531 -0.01166 -0.00151 -0.00107 -0.00069 0.00127 -0.02885 1.88088 -0.02195 -0.01401 0.05200 0.00553 0.01368 -0.00316 -0.02531 -0.02195 1.80429 0.06902 0.00547 0.03540 0.00039 0.01034 -0.01166 -0.01401 0.06902 1.82392 0.01377 0.00039 0.03184 -0.00989 -0.00151 0.05200 0.00547 0.01377 0.00192 0.00039 0.00070 -0.00911 -0.00107 0.00553 0.03540 0.00039 0.00039 0.00104 0.00010 -0.00347 -0.00069 0.01368 0.00039 0.03184 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22580306614210E+00 0.00000000000000E+00 3.74506475004948E-01 8.49314386048455E+00 -3.20241799862588E+00 2.79560638383089E-01 1.18715964306843E+01 -2.94649985301273E+00 -1.26768906078822E-01 8.49314386048455E+00 3.20241799862588E+00 2.79560638383089E-01 1.18715964306843E+01 2.94649985301273E+00 -1.26768906078822E-01 1.35729149728326E+01 0.00000000000000E+00 -2.69949688028502E-01 1.69526727143578E+01 0.00000000000000E+00 -7.30565168124913E-01 7.37705870557848E+00 -2.13477634973448E+00 3.35657113278353E+00 6.35465459327639E+00 0.00000000000000E+00 2.59714793731805E+00 7.37705870557848E+00 2.13477634973448E+00 3.35657113278353E+00 Reduced coordinates (xred) 1.57480790417425E-01 1.57480790417425E-01 1.24976224806427E-02 6.85407019941766E-01 1.43848195490586E-01 9.32919335750643E-03 8.28700945632555E-01 3.30420272301389E-01 -4.23039396164309E-03 1.43848195490586E-01 6.85407019941766E-01 9.32919335750643E-03 3.30420272301389E-01 8.28700945632555E-01 -4.23039396164309E-03 6.62617442653275E-01 6.62617442653275E-01 -9.00846718258453E-03 8.27614161188652E-01 8.27614161188652E-01 -2.43796256623114E-02 5.40646658973668E-01 1.79636019224436E-01 1.12011838637496E-01 3.10228494319003E-01 3.10228494319003E-01 8.66691942951106E-02 1.79636019224436E-01 5.40646658973668E-01 1.12011838637496E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.95164E-03 9.43295E-04 (free atoms) 3.27155253903100E-04 -0.00000000000000E+00 -1.79251690460243E-04 1.31309609086645E-03 6.05158303854203E-05 -2.28733675845837E-04 -7.06058769958835E-05 -1.47389531260437E-04 2.54219370056843E-04 1.31309609086645E-03 -6.05158303854203E-05 -2.28733675845837E-04 -7.06058769958835E-05 1.47389531260437E-04 2.54219370056843E-04 -3.11982133554345E-04 -0.00000000000000E+00 2.04306266934410E-04 -1.53023277081956E-03 -0.00000000000000E+00 -1.38726889154213E-03 -1.74629638394173E-04 -2.84828012602066E-04 2.13143978619415E-03 -6.20661500481980E-04 -0.00000000000000E+00 -2.95163664574234E-03 -1.74629638394173E-04 2.84828012602066E-04 2.13143978619415E-03 Reduced forces (fred) -3.35068937089976E-03 -3.35068937089976E-03 5.37149516533416E-03 -1.30907404353788E-02 -1.38064410229353E-02 6.85428310773746E-03 -1.48425574242377E-04 1.59470136379907E-03 -7.61799296669673E-03 -1.38064410229353E-02 -1.30907404353788E-02 6.85428310773746E-03 1.59470136379907E-03 -1.48425574242377E-04 -7.61799296669673E-03 3.19528788347320E-03 3.19528788347320E-03 -6.12228605637087E-03 1.56724815481834E-02 1.56724815481834E-02 4.15712015033396E-02 1.04255152969314E-04 3.47282127316526E-03 -6.38711884799886E-02 6.35674918186593E-03 6.35674918186593E-03 8.84493860655927E-02 3.47282127316526E-03 1.04255152969314E-04 -6.38711884799886E-02 Scale of Primitive Cell (acell) [bohr] 1.18266672207631E+01 1.18266672207631E+01 2.99662176213927E+01 Real space primitive translations (rprimd) [bohr] 1.02418938131808E+01 -5.91333361038154E+00 0.00000000000000E+00 1.02418938131808E+01 5.91333361038154E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99662176213927E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62973212112062E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264070312221E+01 1.18264070312221E+01 2.99662176213927E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.48557593906154E-06 0.00000000000000E+00 1.11998048639648E-07 0.00000000000000E+00 -3.26989079875308E-05 0.00000000000000E+00 1.11998048639648E-07 0.00000000000000E+00 -1.09344462496295E-06 Total energy (etotal) [Ha]= -7.66758979395413E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.70252E-06 Relative =-4.82880E-08 --- Iteration: (169/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675918627959 -7.668E+01 9.368E-08 7.680E-03 4.681E-03 5.850E-03 ETOT 2 -76.675905345843 1.328E-05 1.224E-08 2.248E-03 4.875E-03 2.623E-03 ETOT 3 -76.675901975858 3.370E-06 1.515E-07 1.043E-04 1.025E-03 2.804E-03 ETOT 4 -76.675901795447 1.804E-07 8.774E-09 5.663E-05 4.143E-04 2.758E-03 ETOT 5 -76.675901733578 6.187E-08 3.516E-09 1.083E-05 7.510E-05 2.712E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.510E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.58015946E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.69820738E-05 sigma(3 1)= 1.55311027E-07 sigma(3 3)= -5.57887063E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87670484 2 1.90363 0.88576532 3 1.20000 2.58991242 4 1.90363 0.88576532 5 1.20000 2.58991242 6 1.90363 0.90113227 7 1.20000 2.58676888 8 1.41465 4.66663992 9 1.50737 2.64006465 10 1.41465 4.66663992 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634498571735367 Compensation charge over fine fft grid = 1.634509615959134 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04136 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04136 38.78714 0.00000 -0.00014 0.00003 0.00000 0.01910 -0.04148 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01269 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01295 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01279 0.00000 0.00000 -0.01269 0.00000 0.00000 19.62745 0.00000 0.00000 -0.00089 0.01910 0.00000 -0.01295 0.00018 0.00000 19.53936 0.03830 0.00222 -0.04148 0.00000 0.00018 -0.01279 0.00000 0.03830 19.58008 Atom # 10 0.64692 -1.86372 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86372 5.43894 -0.00554 -0.00513 -0.00234 0.03961 0.03667 0.01670 0.00204 -0.00554 -0.36425 -0.00076 -0.00156 1.26530 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36306 0.00033 0.00408 1.25899 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36237 0.00841 -0.00186 1.25529 -0.01452 0.03961 1.26530 0.00408 0.00841 -1.85397 -0.02108 -0.04328 -0.01347 0.03667 0.00408 1.25899 -0.00186 -0.02108 -1.82196 0.01008 -0.00609 0.01670 0.00841 -0.00186 1.25529 -0.04328 0.01008 -1.80293 Augmentation waves occupancies Rhoij: Atom # 1 1.18218 -0.00147 0.00000 0.03079 -0.04666 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17664 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03079 -0.00000 0.00000 0.63860 0.23450 0.00000 -0.00060 -0.00036 -0.04666 0.00025 0.00000 0.23450 0.88284 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00482 0.03324 0.00155 -0.00304 0.01043 -0.00987 -0.00909 -0.00346 0.03324 0.00235 -0.02884 -0.02528 -0.01165 -0.00151 -0.00106 -0.00069 0.00155 -0.02884 1.88005 -0.02210 -0.01430 0.05194 0.00552 0.01366 -0.00304 -0.02528 -0.02210 1.80392 0.06900 0.00546 0.03537 0.00039 0.01043 -0.01165 -0.01430 0.06900 1.82352 0.01376 0.00038 0.03181 -0.00987 -0.00151 0.05194 0.00546 0.01376 0.00192 0.00039 0.00070 -0.00909 -0.00106 0.00552 0.03537 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00039 0.03181 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22640505159150E+00 0.00000000000000E+00 3.73549261362865E-01 8.49348780310230E+00 -3.20114772528811E+00 2.78517359699604E-01 1.18718324187912E+01 -2.94653836578011E+00 -1.27189289350805E-01 8.49348780310230E+00 3.20114772528811E+00 2.78517359699604E-01 1.18718324187912E+01 2.94653836578011E+00 -1.27189289350805E-01 1.35732805183755E+01 0.00000000000000E+00 -2.67461238908742E-01 1.69530297985513E+01 0.00000000000000E+00 -7.30847103475967E-01 7.37671103059008E+00 -2.13577584936527E+00 3.35709503524155E+00 6.35345148551046E+00 0.00000000000000E+00 2.59783326917465E+00 7.37671103059008E+00 2.13577584936527E+00 3.35709503524155E+00 Reduced coordinates (xred) 1.57509213181949E-01 1.57509213181949E-01 1.24656029675482E-02 6.85312202006982E-01 1.43971511379979E-01 9.29432121728247E-03 8.28710642325509E-01 3.30426510890494E-01 -4.24439651409616E-03 1.43971511379979E-01 6.85312202006982E-01 9.29432121728247E-03 3.30426510890494E-01 8.28710642325509E-01 -4.24439651409616E-03 6.62631225949956E-01 6.62631225949956E-01 -8.92537064932445E-03 8.27626519894883E-01 8.27626519894883E-01 -2.43888845842588E-02 5.40710883295803E-01 1.79533433037456E-01 1.12028634940860E-01 3.10167858179743E-01 3.10167858179743E-01 8.66915329755175E-02 1.79533433037456E-01 5.40710883295803E-01 1.12028634940860E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.71186E-03 8.88253E-04 (free atoms) 1.98387899709323E-04 -0.00000000000000E+00 -1.83138222143030E-04 1.18878668598635E-03 -8.25443627396951E-05 -2.40822221893997E-04 -1.66060977550847E-05 -1.55920458813567E-04 2.00059499634363E-04 1.18878668598635E-03 8.25443627396951E-05 -2.40822221893997E-04 -1.66060977550847E-05 1.55920458813567E-04 2.00059499634363E-04 -2.08039333508581E-04 -0.00000000000000E+00 2.13828312990438E-04 -1.47092581448948E-03 -0.00000000000000E+00 -1.39166542452723E-03 -3.78066382044639E-04 1.43580590824933E-04 2.07718182920439E-03 -1.07651164084511E-04 -0.00000000000000E+00 -2.71186288020970E-03 -3.78066382044639E-04 -1.43580590824933E-04 2.07718182920439E-03 Reduced forces (fred) -2.03188025914837E-03 -2.03188025914837E-03 5.48799346384866E-03 -1.26636169936318E-02 -1.16873862997466E-02 7.21657535078385E-03 -7.51936409559191E-04 1.09209427462538E-03 -5.99506325619316E-03 -1.16873862997466E-02 -1.26636169936318E-02 7.21657535078385E-03 1.09209427462538E-03 -7.51936409559191E-04 -5.99506325619316E-03 2.13072982526567E-03 2.13072982526567E-03 -6.40766504307779E-03 1.50651583564925E-02 1.50651583564925E-02 4.17032046303517E-02 4.72118461612820E-03 3.02309433888558E-03 -6.22456643321344E-02 1.10255855068857E-03 1.10255855068857E-03 8.12647714239648E-02 3.02309433888558E-03 4.72118461612820E-03 -6.22456643321344E-02 Scale of Primitive Cell (acell) [bohr] 1.18267397249611E+01 1.18267397249611E+01 2.99664013313538E+01 Real space primitive translations (rprimd) [bohr] 1.02419566018163E+01 -5.91336986248053E+00 0.00000000000000E+00 1.02419566018163E+01 5.91336986248053E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664013313538E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62979887849819E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264795338250E+01 1.18264795338250E+01 2.99664013313538E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.58015945648943E-06 0.00000000000000E+00 1.55311027107950E-07 0.00000000000000E+00 -3.69820737700830E-05 0.00000000000000E+00 1.55311027107950E-07 0.00000000000000E+00 -5.57887063498036E-06 Total energy (etotal) [Ha]= -7.66759017335784E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.79404E-06 Relative =-4.94815E-08 --- Iteration: (170/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676007069307 -7.668E+01 7.842E-07 5.282E-02 1.181E-02 1.167E-02 ETOT 2 -76.675919712802 8.736E-05 1.190E-07 1.446E-02 1.238E-02 2.545E-03 ETOT 3 -76.675898268017 2.144E-05 1.007E-06 7.874E-04 2.646E-03 2.519E-03 ETOT 4 -76.675897107662 1.160E-06 3.920E-07 3.499E-04 1.082E-03 2.196E-03 ETOT 5 -76.675896788125 3.195E-07 8.621E-08 6.410E-05 2.007E-04 2.080E-03 ETOT 6 -76.675896727432 6.069E-08 1.348E-07 9.993E-06 1.367E-04 2.057E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.367E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.78518217E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.63623468E-05 sigma(3 1)= 2.04326477E-07 sigma(3 3)= -6.55004265E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87525667 2 1.90363 0.88674542 3 1.20000 2.58966391 4 1.90363 0.88674542 5 1.20000 2.58966391 6 1.90363 0.90003463 7 1.20000 2.58481179 8 1.41465 4.66479142 9 1.50737 2.63744338 10 1.41465 4.66479142 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633428547999927 Compensation charge over fine fft grid = 1.633336968402102 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04138 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00223 0.04138 38.78710 0.00000 -0.00014 0.00003 0.00000 0.01936 -0.04165 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01264 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01291 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01275 0.00000 0.00000 -0.01264 0.00000 0.00000 19.62616 0.00000 0.00000 -0.00091 0.01936 0.00000 -0.01291 0.00018 0.00000 19.53814 0.03828 0.00223 -0.04165 0.00000 0.00018 -0.01275 0.00000 0.03828 19.57884 Atom # 10 0.64692 -1.86372 0.00204 0.00189 0.00085 -0.01450 -0.01343 -0.00607 -1.86372 5.43894 -0.00553 -0.00511 -0.00233 0.03956 0.03656 0.01665 0.00204 -0.00553 -0.36421 -0.00076 -0.00156 1.26510 0.00408 0.00839 0.00189 -0.00511 -0.00076 -0.36302 0.00033 0.00408 1.25882 -0.00188 0.00085 -0.00233 -0.00156 0.00033 -0.36234 0.00839 -0.00188 1.25513 -0.01450 0.03956 1.26510 0.00408 0.00839 -1.85300 -0.02106 -0.04319 -0.01343 0.03656 0.00408 1.25882 -0.00188 -0.02106 -1.82110 0.01015 -0.00607 0.01665 0.00839 -0.00188 1.25513 -0.04319 0.01015 -1.80217 Augmentation waves occupancies Rhoij: Atom # 1 1.18193 -0.00147 0.00000 0.03103 -0.04668 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17608 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03103 -0.00000 0.00000 0.63853 0.23435 0.00000 -0.00060 -0.00036 -0.04668 0.00025 0.00000 0.23435 0.88270 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00450 0.03311 0.00224 -0.00272 0.01065 -0.00982 -0.00905 -0.00343 0.03311 0.00234 -0.02883 -0.02522 -0.01162 -0.00150 -0.00106 -0.00068 0.00224 -0.02883 1.87789 -0.02248 -0.01499 0.05182 0.00550 0.01363 -0.00272 -0.02522 -0.02248 1.80282 0.06908 0.00544 0.03530 0.00037 0.01065 -0.01162 -0.01499 0.06908 1.82232 0.01372 0.00037 0.03175 -0.00982 -0.00150 0.05182 0.00544 0.01372 0.00191 0.00039 0.00070 -0.00905 -0.00106 0.00550 0.03530 0.00037 0.00039 0.00104 0.00010 -0.00343 -0.00068 0.01363 0.00037 0.03175 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22811800897523E+00 0.00000000000000E+00 3.70542171034988E-01 8.49433729176549E+00 -3.19785167046853E+00 2.75595059624805E-01 1.18725154764630E+01 -2.94658833400310E+00 -1.28287426936216E-01 8.49433729176549E+00 3.19785167046853E+00 2.75595059624805E-01 1.18725154764630E+01 2.94658833400310E+00 -1.28287426936216E-01 1.35745936266967E+01 0.00000000000000E+00 -2.60339251987888E-01 1.69541046518978E+01 0.00000000000000E+00 -7.31318214664852E-01 7.37528218884397E+00 -2.13842186046030E+00 3.35848896875140E+00 6.35045107312471E+00 0.00000000000000E+00 2.59956549689512E+00 7.37528218884397E+00 2.13842186046030E+00 3.35848896875140E+00 Reduced coordinates (xred) 1.57590681462026E-01 1.57590681462026E-01 1.23650850515574E-02 6.85065604458692E-01 1.44289703281482E-01 9.19667616382582E-03 8.28736874186037E-01 3.30451110517293E-01 -4.28098356708223E-03 1.44289703281482E-01 6.85065604458692E-01 9.19667616382582E-03 3.30451110517293E-01 8.28736874186037E-01 -4.28098356708223E-03 6.62686263096158E-01 6.62686263096158E-01 -8.68758604208939E-03 8.27667668357408E-01 8.27667668357408E-01 -2.44042719856308E-02 5.40857459900048E-01 1.79237495044694E-01 1.12073618037411E-01 3.10017139838910E-01 3.10017139838910E-01 8.67481517054290E-02 1.79237495044694E-01 5.40857459900048E-01 1.12073618037411E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.05703E-03 8.43148E-04 (free atoms) -1.71041780617033E-04 -0.00000000000000E+00 -1.31676969841917E-04 8.18912770067128E-04 -6.50498284486915E-04 9.12944786822388E-05 1.19542037106918E-04 -1.27493538826852E-04 2.52982570706375E-04 8.18912770067128E-04 6.50498284486915E-04 9.12944786822388E-05 1.19542037106918E-04 1.27493538826852E-04 2.52982570706375E-04 9.02570196362822E-05 -0.00000000000000E+00 -1.49485043375742E-04 -1.32923268555153E-03 -0.00000000000000E+00 -1.22162034433148E-03 -8.68861014381830E-04 1.43511804215951E-03 1.43562690980648E-03 1.27082986094785E-03 -0.00000000000000E+00 -2.05702556084105E-03 -8.68861014381830E-04 -1.43511804215951E-03 1.43562690980648E-03 Reduced forces (fred) 1.75182646326104E-03 1.75182646326104E-03 3.94593891405440E-03 -1.22340733935236E-02 -4.54069422793939E-03 -2.73580441973292E-03 -1.97828787390731E-03 -4.70434342624341E-04 -7.58108097054667E-03 -4.54069422793939E-03 -1.22340733935236E-02 -2.73580441973292E-03 -4.70434342624341E-04 -1.97828787390731E-03 -7.58108097054667E-03 -9.24421126367556E-04 -9.24421126367556E-04 4.47959009410374E-03 1.36141297522766E-02 1.36141297522766E-02 3.66080663967681E-02 1.73854584556577E-02 4.12458666100049E-04 -4.30211607714695E-02 -1.30159623729332E-02 -1.30159623729332E-02 6.16424969185719E-02 4.12458666100049E-04 1.73854584556577E-02 -4.30211607714695E-02 Scale of Primitive Cell (acell) [bohr] 1.18269015446404E+01 1.18269015446404E+01 2.99668113474333E+01 Real space primitive translations (rprimd) [bohr] 1.02420967376586E+01 -5.91345077232021E+00 0.00000000000000E+00 1.02420967376586E+01 5.91345077232021E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99668113474333E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62994787499456E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266413499443E+01 1.18266413499443E+01 2.99668113474333E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.78518216546029E-06 0.00000000000000E+00 2.04326477154952E-07 0.00000000000000E+00 -3.63623468365638E-05 0.00000000000000E+00 2.04326477154952E-07 0.00000000000000E+00 -6.55004265412786E-06 Total energy (etotal) [Ha]= -7.66758967274321E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.00615E-06 Relative = 6.52897E-08 --- Iteration: (171/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675938413716 -7.668E+01 2.793E-07 1.188E-02 7.160E-03 8.595E-03 ETOT 2 -76.675904783785 3.363E-05 4.338E-08 8.934E-04 6.929E-03 2.219E-03 ETOT 3 -76.675902514845 2.269E-06 6.618E-08 1.331E-04 5.419E-04 2.234E-03 ETOT 4 -76.675902011725 5.031E-07 8.142E-08 2.364E-05 3.983E-04 2.371E-03 ETOT 5 -76.675901946221 6.550E-08 1.406E-08 1.244E-05 1.040E-04 2.401E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.040E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.08374735E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.02226490E-05 sigma(3 1)= 1.75136245E-07 sigma(3 3)= -3.99682693E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87593509 2 1.90363 0.88624866 3 1.20000 2.59006826 4 1.90363 0.88624866 5 1.20000 2.59006826 6 1.90363 0.90050484 7 1.20000 2.58659830 8 1.41465 4.66694119 9 1.50737 2.63780035 10 1.41465 4.66694119 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634030811209239 Compensation charge over fine fft grid = 1.634008555378729 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04153 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04153 38.78557 0.00000 -0.00014 0.00003 0.00000 0.01923 -0.04152 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01269 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61881 0.00000 0.00000 -0.00090 0.01923 0.00000 -0.01269 0.00018 0.00000 19.53072 0.03829 0.00222 -0.04152 0.00000 0.00018 -0.01254 0.00000 0.03829 19.57146 Atom # 10 0.64696 -1.86386 0.00204 0.00189 0.00086 -0.01452 -0.01346 -0.00609 -1.86386 5.43943 -0.00554 -0.00513 -0.00233 0.03960 0.03664 0.01668 0.00204 -0.00554 -0.36431 -0.00076 -0.00156 1.26564 0.00408 0.00840 0.00189 -0.00513 -0.00076 -0.36312 0.00033 0.00408 1.25935 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36243 0.00840 -0.00187 1.25565 -0.01452 0.03960 1.26564 0.00408 0.00840 -1.85583 -0.02108 -0.04325 -0.01346 0.03664 0.00408 1.25935 -0.00187 -0.02108 -1.82386 0.01012 -0.00609 0.01668 0.00840 -0.00187 1.25565 -0.04325 0.01012 -1.80488 Augmentation waves occupancies Rhoij: Atom # 1 1.18227 -0.00147 0.00000 0.03087 -0.04659 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17660 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03087 -0.00000 0.00000 0.63867 0.23445 0.00000 -0.00060 -0.00036 -0.04659 0.00025 0.00000 0.23445 0.88296 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00473 0.03319 0.00183 -0.00290 0.01053 -0.00985 -0.00907 -0.00345 0.03319 0.00235 -0.02884 -0.02526 -0.01163 -0.00151 -0.00106 -0.00068 0.00183 -0.02884 1.87915 -0.02228 -0.01459 0.05189 0.00551 0.01365 -0.00290 -0.02526 -0.02228 1.80343 0.06904 0.00545 0.03534 0.00038 0.01053 -0.01163 -0.01459 0.06904 1.82302 0.01374 0.00037 0.03179 -0.00985 -0.00151 0.05189 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22710217696692E+00 0.00000000000000E+00 3.72293493707820E-01 8.49383931999687E+00 -3.19977880364711E+00 2.77307964010504E-01 1.18721185153368E+01 -2.94655494484797E+00 -1.27654025849891E-01 8.49383931999687E+00 3.19977880364711E+00 2.77307964010504E-01 1.18721185153368E+01 2.94655494484797E+00 -1.27654025849891E-01 1.35738476570617E+01 0.00000000000000E+00 -2.64510825432116E-01 1.69534826448712E+01 0.00000000000000E+00 -7.31004435810026E-01 7.37610292322927E+00 -2.13686078090168E+00 3.35766021986032E+00 6.35221459074675E+00 0.00000000000000E+00 2.59856456327662E+00 7.37610292322927E+00 2.13686078090168E+00 3.35766021986032E+00 Reduced coordinates (xred) 1.57542357302255E-01 1.57542357302255E-01 1.24236270309080E-02 6.85209749332606E-01 1.44103607132963E-01 9.25391062641228E-03 8.28721336198178E-01 3.30437211942879E-01 -4.25988106952410E-03 1.44103607132963E-01 6.85209749332606E-01 9.25391062641228E-03 3.30437211942879E-01 8.28721336198178E-01 -4.25988106952410E-03 6.62655174917666E-01 6.62655174917666E-01 -8.82686347289553E-03 8.27643958539358E-01 8.27643958539358E-01 -2.43939972681083E-02 5.40769881195262E-01 1.79410998433270E-01 1.12046863490982E-01 3.10105725148312E-01 3.10105725148312E-01 8.67154476119303E-02 1.79410998433270E-01 5.40769881195262E-01 1.12046863490982E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40133E-03 8.08288E-04 (free atoms) -2.64988961714887E-05 -0.00000000000000E+00 -1.62173290127246E-04 1.05642787458319E-03 -4.46978256862316E-04 -6.60815575604957E-06 4.50303464099144E-05 -1.17799735307823E-04 3.41570653421183E-04 1.05642787458319E-03 4.46978256862316E-04 -6.60815575604957E-06 4.50303464099144E-05 1.17799735307823E-04 3.41570653421183E-04 -1.19379977360796E-04 -0.00000000000000E+00 -1.42864249085748E-04 -1.40935264360004E-03 -0.00000000000000E+00 -1.21697550812500E-03 -5.67520315044288E-04 7.85362419496556E-04 1.62671021079124E-03 4.87355705234692E-04 -0.00000000000000E+00 -2.40133236957474E-03 -5.67520315044288E-04 -7.85362419496556E-04 1.62671021079124E-03 Reduced forces (fred) 2.71402075564244E-04 2.71402075564244E-04 4.85977731119571E-03 -1.34631121431947E-02 -8.17678681639223E-03 1.98023764498453E-04 -1.15779878941857E-03 2.35395878751138E-04 -1.02357010230483E-02 -8.17678681639223E-03 -1.34631121431947E-02 1.98023764498453E-04 2.35395878751138E-04 -1.15779878941857E-03 -1.02357010230483E-02 1.22269144446073E-03 1.22269144446073E-03 4.28115157399329E-03 1.44346100380798E-02 1.44346100380798E-02 3.64685822062701E-02 1.04567158862702E-02 1.16838656562866E-03 -4.87469260079190E-02 -4.99150413974924E-03 -4.99150413974924E-03 7.19596954414786E-02 1.16838656562866E-03 1.04567158862702E-02 -4.87469260079190E-02 Scale of Primitive Cell (acell) [bohr] 1.18268064400073E+01 1.18268064400073E+01 2.99665703728560E+01 Real space primitive translations (rprimd) [bohr] 1.02420143770463E+01 -5.91340322000363E+00 0.00000000000000E+00 1.02420143770463E+01 5.91340322000363E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665703728560E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986030630625E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265462474034E+01 1.18265462474034E+01 2.99665703728560E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.08374735135808E-07 0.00000000000000E+00 1.75136245377989E-07 0.00000000000000E+00 -3.02226490409408E-05 0.00000000000000E+00 1.75136245377989E-07 0.00000000000000E+00 -3.99682693106244E-08 Total energy (etotal) [Ha]= -7.66759019462210E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.21879E-06 Relative =-6.80630E-08 --- Iteration: (172/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675930707231 -7.668E+01 3.222E-07 1.096E-02 6.472E-03 7.258E-03 ETOT 2 -76.675902624760 2.808E-05 8.815E-08 8.342E-04 6.328E-03 2.575E-03 ETOT 3 -76.675900896210 1.729E-06 1.878E-07 1.443E-04 6.197E-04 2.595E-03 ETOT 4 -76.675900480328 4.159E-07 9.099E-08 2.418E-05 3.616E-04 2.719E-03 ETOT 5 -76.675900462753 1.758E-08 5.833E-08 1.068E-05 1.102E-04 2.746E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.102E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.80266540E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.24867723E-05 sigma(3 1)= 1.84810371E-07 sigma(3 3)= -1.34100703E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87768712 2 1.90363 0.88560865 3 1.20000 2.59058271 4 1.90363 0.88560865 5 1.20000 2.59058271 6 1.90363 0.90160944 7 1.20000 2.58549546 8 1.41465 4.66702647 9 1.50737 2.64132260 10 1.41465 4.66702647 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634601641526791 Compensation charge over fine fft grid = 1.634586389215502 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04147 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04147 38.78600 0.00000 -0.00014 0.00003 0.00000 0.01904 -0.04142 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01251 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01278 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01262 0.00000 0.00000 -0.01251 0.00000 0.00000 19.62161 0.00000 0.00000 -0.00089 0.01904 0.00000 -0.01278 0.00018 0.00000 19.53349 0.03831 0.00221 -0.04142 0.00000 0.00018 -0.01262 0.00000 0.03831 19.57422 Atom # 10 0.64695 -1.86381 0.00204 0.00190 0.00086 -0.01452 -0.01348 -0.00610 -1.86381 5.43925 -0.00554 -0.00513 -0.00234 0.03961 0.03669 0.01672 0.00204 -0.00554 -0.36430 -0.00076 -0.00156 1.26559 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36311 0.00033 0.00408 1.25928 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36242 0.00841 -0.00186 1.25557 -0.01452 0.03961 1.26559 0.00408 0.00841 -1.85547 -0.02108 -0.04331 -0.01348 0.03669 0.00408 1.25928 -0.00186 -0.02108 -1.82347 0.01007 -0.00610 0.01672 0.00841 -0.00186 1.25557 -0.04331 0.01007 -1.80443 Augmentation waves occupancies Rhoij: Atom # 1 1.18234 -0.00147 0.00000 0.03068 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17688 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03068 -0.00000 0.00000 0.63871 0.23456 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23456 0.88296 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00489 0.03326 0.00147 -0.00308 0.01043 -0.00987 -0.00910 -0.00346 0.03326 0.00235 -0.02884 -0.02529 -0.01166 -0.00151 -0.00106 -0.00069 0.00147 -0.02884 1.88028 -0.02210 -0.01425 0.05195 0.00552 0.01367 -0.00308 -0.02529 -0.02210 1.80398 0.06897 0.00545 0.03538 0.00039 0.01043 -0.01166 -0.01425 0.06897 1.82368 0.01377 0.00038 0.03183 -0.00987 -0.00151 0.05195 0.00545 0.01377 0.00192 0.00039 0.00070 -0.00910 -0.00106 0.00552 0.03538 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01367 0.00039 0.03183 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22594766130010E+00 0.00000000000000E+00 3.74302984949886E-01 8.49346440740821E+00 -3.20160185519084E+00 2.78983439543429E-01 1.18717090567785E+01 -2.94655668682975E+00 -1.27120077711335E-01 8.49346440740821E+00 3.20160185519084E+00 2.78983439543429E-01 1.18717090567785E+01 2.94655668682975E+00 -1.27120077711335E-01 1.35728303170582E+01 0.00000000000000E+00 -2.68808074487271E-01 1.69528356650252E+01 0.00000000000000E+00 -7.30900898906464E-01 7.37726793975825E+00 -2.13539496070411E+00 3.35689417618151E+00 6.35373034496372E+00 0.00000000000000E+00 2.59781107073184E+00 7.37726793975825E+00 2.13539496070411E+00 3.35689417618151E+00 Reduced coordinates (xred) 1.57486888160371E-01 1.57486888160371E-01 1.24907555914382E-02 6.85349476802256E-01 1.43931974518326E-01 9.30987488080626E-03 8.28706191278835E-01 3.30418948243027E-01 -4.24208698648103E-03 1.43931974518326E-01 6.85349476802256E-01 9.30987488080626E-03 3.30418948243027E-01 8.28706191278835E-01 -4.24208698648103E-03 6.62609265427694E-01 6.62609265427694E-01 -8.97031574534504E-03 8.27617064717969E-01 8.27617064717969E-01 -2.43906804297204E-02 5.40705879708243E-01 1.79592831207341E-01 1.12021935135300E-01 3.10181480078692E-01 3.10181480078692E-01 8.66907945219517E-02 1.79592831207341E-01 5.40705879708243E-01 1.12021935135300E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74560E-03 8.76650E-04 (free atoms) 2.16499631215489E-04 2.71050543121376E-21 -1.82067224934174E-04 1.19928518774380E-03 -1.54926792126956E-04 -1.89493721161854E-04 -2.56179787803318E-05 -1.51737564231509E-04 2.71560384155398E-04 1.19928518774380E-03 1.54926792126956E-04 -1.89493721161854E-04 -2.56179787803318E-05 1.51737564231509E-04 2.71560384155398E-04 -1.80569410100764E-04 2.71050543121376E-21 1.15852681561813E-04 -1.48950571283632E-03 2.71050543121376E-21 -1.32850323300274E-03 -3.60689045227031E-04 1.03406792588235E-04 1.98809236029206E-03 -1.72380835751283E-04 2.71050543121376E-21 -2.74560027019610E-03 -3.60689045227031E-04 -1.03406792588235E-04 1.98809236029206E-03 Reduced forces (fred) -2.21737976777067E-03 -2.21737976777067E-03 5.45589938539154E-03 -1.31991659156599E-02 -1.13668871178744E-02 5.67844474586957E-03 -6.34902095416776E-04 1.15965853513696E-03 -8.13768723912720E-03 -1.13668871178744E-02 -1.31991659156599E-02 5.67844474586957E-03 1.15965853513696E-03 -6.34902095416776E-04 -8.13768723912720E-03 1.84938401228590E-03 1.84938401228590E-03 -3.47168785791942E-03 1.52554524600308E-02 1.52554524600308E-02 3.98104599828491E-02 4.30564404339922E-03 3.08267885445263E-03 -5.95759719550880E-02 1.76551699141624E-03 1.76551699141624E-03 8.22757573863701E-02 3.08267885445263E-03 4.30564404339922E-03 -5.95759719550880E-02 Scale of Primitive Cell (acell) [bohr] 1.18267394078881E+01 1.18267394078881E+01 2.99664005279595E+01 Real space primitive translations (rprimd) [bohr] 1.02419563272311E+01 -5.91336970394404E+00 0.00000000000000E+00 1.02419563272311E+01 5.91336970394404E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664005279595E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62979858655524E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264792167590E+01 1.18264792167590E+01 2.99664005279595E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.80266540436568E-06 0.00000000000000E+00 1.84810371327692E-07 0.00000000000000E+00 -3.24867723054140E-05 0.00000000000000E+00 1.84810371327692E-07 0.00000000000000E+00 -1.34100703398144E-06 Total energy (etotal) [Ha]= -7.66759004627525E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.48347E-06 Relative = 1.93473E-08 --- Iteration: (173/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675913072584 -7.668E+01 8.558E-08 5.014E-03 3.727E-03 5.111E-03 ETOT 2 -76.675904236269 8.836E-06 7.755E-09 1.384E-03 3.799E-03 2.529E-03 ETOT 3 -76.675902172854 2.063E-06 9.420E-08 7.387E-05 7.943E-04 2.665E-03 ETOT 4 -76.675902018785 1.541E-07 7.155E-09 2.986E-05 3.338E-04 2.625E-03 ETOT 5 -76.675901990829 2.796E-08 2.583E-09 5.153E-06 7.301E-05 2.587E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.301E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.79428240E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.58824816E-05 sigma(3 1)= 1.84500383E-07 sigma(3 3)= -4.85529340E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87717606 2 1.90363 0.88601721 3 1.20000 2.59067869 4 1.90363 0.88601721 5 1.20000 2.59067869 6 1.90363 0.90064144 7 1.20000 2.58660403 8 1.41465 4.66647335 9 1.50737 2.63781765 10 1.41465 4.66647335 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634307013569195 Compensation charge over fine fft grid = 1.634306955526740 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04139 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04139 38.78690 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01264 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01291 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01275 0.00000 0.00000 -0.01264 0.00000 0.00000 19.62603 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01291 0.00018 0.00000 19.53795 0.03830 0.00222 -0.04150 0.00000 0.00018 -0.01275 0.00000 0.03830 19.57865 Atom # 10 0.64692 -1.86373 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00609 -1.86373 5.43900 -0.00554 -0.00513 -0.00234 0.03960 0.03666 0.01669 0.00204 -0.00554 -0.36425 -0.00076 -0.00156 1.26532 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36306 0.00033 0.00408 1.25901 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36237 0.00840 -0.00187 1.25531 -0.01452 0.03960 1.26532 0.00408 0.00840 -1.85406 -0.02107 -0.04327 -0.01347 0.03666 0.00408 1.25901 -0.00187 -0.02107 -1.82208 0.01009 -0.00609 0.01669 0.00840 -0.00187 1.25531 -0.04327 0.01009 -1.80307 Augmentation waves occupancies Rhoij: Atom # 1 1.18214 -0.00147 0.00000 0.03080 -0.04665 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17658 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03080 -0.00000 0.00000 0.63861 0.23450 0.00000 -0.00060 -0.00036 -0.04665 0.00025 0.00000 0.23450 0.88281 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00477 0.03322 0.00167 -0.00299 0.01048 -0.00986 -0.00908 -0.00346 0.03322 0.00235 -0.02883 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00167 -0.02883 1.87968 -0.02219 -0.01444 0.05192 0.00551 0.01366 -0.00299 -0.02527 -0.02219 1.80371 0.06900 0.00545 0.03536 0.00038 0.01048 -0.01165 -0.01444 0.06900 1.82335 0.01375 0.00038 0.03180 -0.00986 -0.00151 0.05192 0.00545 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03536 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22652867922225E+00 0.00000000000000E+00 3.73291964294047E-01 8.49369192535014E+00 -3.20061752963085E+00 2.78086162535899E-01 1.18719253524269E+01 -2.94656657823041E+00 -1.27431043039107E-01 8.49369192535014E+00 3.20061752963085E+00 2.78086162535899E-01 1.18719253524269E+01 2.94656657823041E+00 -1.27431043039107E-01 1.35733269856027E+01 0.00000000000000E+00 -2.66548177128998E-01 1.69531801110677E+01 0.00000000000000E+00 -7.30978721448242E-01 7.37671734391642E+00 -2.13619003620082E+00 3.35730084189312E+00 6.35286469465666E+00 0.00000000000000E+00 2.59827542000603E+00 7.37671734391642E+00 2.13619003620082E+00 3.35730084189312E+00 Reduced coordinates (xred) 1.57514687693340E-01 1.57514687693340E-01 1.24569724286184E-02 6.85274896799276E-01 1.44025793816291E-01 9.27989882139884E-03 8.28714614023954E-01 3.30427485811295E-01 -4.25244886449743E-03 1.44025793816291E-01 6.85274896799276E-01 9.27989882139884E-03 3.30427485811295E-01 8.28714614023954E-01 -4.25244886449743E-03 6.62631135084832E-01 6.62631135084832E-01 -8.89486946142485E-03 8.27630911139917E-01 8.27630911139917E-01 -2.43931899155877E-02 5.40744287369684E-01 1.79498080913946E-01 1.12035103946401E-01 3.10138107490215E-01 3.10138107490215E-01 8.67059791393643E-02 1.79498080913946E-01 5.40744287369684E-01 1.12035103946401E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58715E-03 8.50679E-04 (free atoms) 1.56319969950798E-04 -0.00000000000000E+00 -1.84834571310016E-04 1.08793339232184E-03 -2.14804530606887E-04 -1.88735713392446E-04 8.40229878190968E-06 -1.47487928213779E-04 2.30081406521836E-04 1.08793339232184E-03 2.14804530606887E-04 -1.88735713392446E-04 8.40229878190968E-06 1.47487928213779E-04 2.30081406521836E-04 -1.01199176224159E-04 -0.00000000000000E+00 1.27345848540840E-04 -1.45190542166343E-03 -0.00000000000000E+00 -1.33050239614534E-03 -4.81689773079013E-04 3.90556960136825E-04 1.94622338897958E-03 1.67492791887318E-04 -0.00000000000000E+00 -2.58714704530343E-03 -4.81689773079013E-04 -3.90556960136825E-04 1.94622338897958E-03 Reduced forces (fred) -1.60102804877267E-03 -1.60102804877267E-03 5.53884666512155E-03 -1.24128294239338E-02 -9.87238310331919E-03 5.65575027065533E-03 -9.58210061013070E-04 7.86097489238140E-04 -6.89473631576458E-03 -9.87238310331919E-03 -1.24128294239338E-02 5.65575027065533E-03 7.86097489238140E-04 -9.58210061013070E-04 -6.89473631576458E-03 1.03648126147007E-03 1.03648126147007E-03 -3.81611039270598E-03 1.48704052654303E-02 1.48704052654303E-02 3.98705107361399E-02 7.24297929805428E-03 2.62394733645284E-03 -5.83215188112753E-02 -1.71546001360699E-03 -1.71546001360699E-03 7.75277627042136E-02 2.62394733645284E-03 7.24297929805428E-03 -5.83215188112753E-02 Scale of Primitive Cell (acell) [bohr] 1.18267818348014E+01 1.18267818348014E+01 2.99665080285844E+01 Real space primitive translations (rprimd) [bohr] 1.02419930689380E+01 -5.91339091740069E+00 0.00000000000000E+00 1.02419930689380E+01 5.91339091740069E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665080285844E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62983765100836E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265216427389E+01 1.18265216427389E+01 2.99665080285844E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.79428240042978E-06 0.00000000000000E+00 1.84500382787560E-07 0.00000000000000E+00 -3.58824815670537E-05 0.00000000000000E+00 1.84500382787560E-07 0.00000000000000E+00 -4.85529339675090E-06 Total energy (etotal) [Ha]= -7.66759019908286E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.52808E-06 Relative =-1.99290E-08 --- Iteration: (174/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675959353709 -7.668E+01 5.891E-07 2.960E-02 8.585E-03 9.056E-03 ETOT 2 -76.675910419798 4.893E-05 7.291E-08 7.682E-03 8.856E-03 2.087E-03 ETOT 3 -76.675899173001 1.125E-05 5.388E-07 4.740E-04 1.941E-03 2.369E-03 ETOT 4 -76.675898421536 7.515E-07 1.806E-07 1.784E-04 8.074E-04 2.274E-03 ETOT 5 -76.675898277735 1.438E-07 6.640E-08 3.038E-05 1.680E-04 2.189E-03 ETOT 6 -76.675898247244 3.049E-08 7.131E-08 5.002E-06 9.882E-05 2.175E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.882E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.29959128E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.51824038E-05 sigma(3 1)= 1.59437358E-07 sigma(3 3)= -5.22636238E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87536268 2 1.90363 0.88628653 3 1.20000 2.58959532 4 1.90363 0.88628653 5 1.20000 2.58959532 6 1.90363 0.90019227 7 1.20000 2.58762735 8 1.41465 4.66499149 9 1.50737 2.63806456 10 1.41465 4.66499149 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633579850128864 Compensation charge over fine fft grid = 1.633503862742970 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04141 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00223 0.04141 38.78684 0.00000 -0.00014 0.00003 0.00000 0.01938 -0.04164 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01287 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01272 0.00000 0.00000 -0.01261 0.00000 0.00000 19.62493 0.00000 0.00000 -0.00091 0.01938 0.00000 -0.01287 0.00018 0.00000 19.53689 0.03827 0.00223 -0.04164 0.00000 0.00018 -0.01272 0.00000 0.03827 19.57760 Atom # 10 0.64693 -1.86375 0.00204 0.00189 0.00085 -0.01451 -0.01344 -0.00607 -1.86375 5.43905 -0.00554 -0.00512 -0.00233 0.03958 0.03658 0.01665 0.00204 -0.00554 -0.36423 -0.00076 -0.00156 1.26523 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36304 0.00033 0.00408 1.25893 -0.00188 0.00085 -0.00233 -0.00156 0.00033 -0.36236 0.00839 -0.00188 1.25525 -0.01451 0.03958 1.26523 0.00408 0.00839 -1.85366 -0.02107 -0.04320 -0.01344 0.03658 0.00408 1.25893 -0.00188 -0.02107 -1.82171 0.01015 -0.00607 0.01665 0.00839 -0.00188 1.25525 -0.04320 0.01015 -1.80277 Augmentation waves occupancies Rhoij: Atom # 1 1.18201 -0.00147 0.00000 0.03105 -0.04667 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17616 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03105 -0.00000 0.00000 0.63853 0.23430 0.00000 -0.00060 -0.00036 -0.04667 0.00025 0.00000 0.23430 0.88274 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00456 0.03313 0.00212 -0.00276 0.01059 -0.00983 -0.00905 -0.00344 0.03313 0.00234 -0.02884 -0.02523 -0.01162 -0.00150 -0.00106 -0.00068 0.00212 -0.02884 1.87824 -0.02239 -0.01484 0.05184 0.00551 0.01363 -0.00276 -0.02523 -0.02239 1.80299 0.06912 0.00544 0.03531 0.00037 0.01059 -0.01162 -0.01484 0.06912 1.82246 0.01372 0.00037 0.03176 -0.00983 -0.00150 0.05184 0.00544 0.01372 0.00191 0.00039 0.00070 -0.00905 -0.00106 0.00551 0.03531 0.00037 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01363 0.00037 0.03176 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22812453607321E+00 0.00000000000000E+00 3.70485314144741E-01 8.49412885799110E+00 -3.19821180893222E+00 2.75817289647095E-01 1.18724862167162E+01 -2.94652840926584E+00 -1.28146461745753E-01 8.49412885799110E+00 3.19821180893222E+00 2.75817289647095E-01 1.18724862167162E+01 2.94652840926584E+00 -1.28146461745753E-01 1.35748173706604E+01 0.00000000000000E+00 -2.60668702389343E-01 1.69540683989250E+01 0.00000000000000E+00 -7.30981797683000E-01 7.37503629707641E+00 -2.13810833782847E+00 3.35827632003175E+00 6.35091987439168E+00 0.00000000000000E+00 2.59928567107103E+00 7.37503629707641E+00 2.13810833782847E+00 3.35827632003175E+00 Reduced coordinates (xred) 1.57591501853912E-01 1.57591501853912E-01 1.23632270858227E-02 6.85088061131844E-01 1.44249536419327E-01 9.20412134007271E-03 8.28733017543539E-01 3.30455801056457E-01 -4.27629313854118E-03 1.44249536419327E-01 6.85088061131844E-01 9.20412134007271E-03 3.30455801056457E-01 8.28733017543539E-01 -4.27629313854118E-03 6.62699295807597E-01 6.62699295807597E-01 -8.69860757975180E-03 8.27668533745796E-01 8.27668533745796E-01 -2.43931233312722E-02 5.40820668548891E-01 1.79252571064829E-01 1.12066878702978E-01 3.10041012970556E-01 3.10041012970556E-01 8.67390900137580E-02 1.79252571064829E-01 5.40820668548891E-01 1.12066878702978E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.17511E-03 8.27365E-04 (free atoms) -1.57054900625004E-04 -0.00000000000000E+00 -1.44137015236617E-04 9.29461788082898E-04 -5.55916608469188E-04 7.74224294179867E-05 9.44321906256894E-05 -1.21806040713402E-04 2.85185172795483E-04 9.29461788082898E-04 5.55916608469188E-04 7.74224294179867E-05 9.44321906256894E-05 1.21806040713402E-04 2.85185172795483E-04 -4.73538238444605E-05 -0.00000000000000E+00 -1.64768624772379E-04 -1.34671262419268E-03 -0.00000000000000E+00 -1.24037367461564E-03 -7.56541525279973E-04 1.25190553501727E-03 1.49958647118905E-03 1.01641644180492E-03 -0.00000000000000E+00 -2.17510883218039E-03 -7.56541525279973E-04 -1.25190553501727E-03 1.49958647118905E-03 Reduced forces (fred) 1.60856636383890E-03 1.60856636383890E-03 4.31931299159421E-03 -1.28069822692775E-02 -6.23223220711146E-03 -2.32009594951666E-03 -1.68747228435435E-03 -2.46888819942486E-04 -8.54606306258963E-03 -6.23223220711146E-03 -1.28069822692775E-02 -2.32009594951666E-03 -2.46888819942486E-04 -1.68747228435435E-03 -8.54606306258963E-03 4.85000900527292E-04 4.85000900527292E-04 4.93757457387428E-03 1.37931170591481E-02 1.37931170591481E-02 3.71699255628665E-02 1.51516049999682E-02 3.45488635058365E-04 -4.49376818050017E-02 -1.04102023778550E-02 -1.04102023778550E-02 6.51808685058810E-02 3.45488635058365E-04 1.51516049999682E-02 -4.49376818050017E-02 Scale of Primitive Cell (acell) [bohr] 1.18268638892994E+01 1.18268638892994E+01 2.99667159369409E+01 Real space primitive translations (rprimd) [bohr] 1.02420641281333E+01 -5.91343194464971E+00 0.00000000000000E+00 1.02420641281333E+01 5.91343194464971E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99667159369409E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62991320323644E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266036954317E+01 1.18266036954317E+01 2.99667159369409E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.29959128139326E-06 0.00000000000000E+00 1.59437358230466E-07 0.00000000000000E+00 -3.51824038057048E-05 0.00000000000000E+00 1.59437358230466E-07 0.00000000000000E+00 -5.22636238268698E-06 Total energy (etotal) [Ha]= -7.66758982472437E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.74358E-06 Relative = 4.88235E-08 --- Iteration: (175/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675930885456 -7.668E+01 3.063E-07 1.002E-02 6.268E-03 7.520E-03 ETOT 2 -76.675903909908 2.698E-05 3.275E-08 6.879E-04 5.985E-03 2.269E-03 ETOT 3 -76.675902175407 1.735E-06 6.556E-08 1.132E-04 6.180E-04 2.298E-03 ETOT 4 -76.675901807055 3.684E-07 6.546E-08 1.801E-05 3.374E-04 2.418E-03 ETOT 5 -76.675901758675 4.838E-08 1.840E-08 9.680E-06 7.514E-05 2.443E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.514E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.36980560E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.11675222E-05 sigma(3 1)= 1.72135193E-07 sigma(3 3)= -8.35520154E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87590737 2 1.90363 0.88623027 3 1.20000 2.59007037 4 1.90363 0.88623027 5 1.20000 2.59007037 6 1.90363 0.90092207 7 1.20000 2.58658272 8 1.41465 4.66699308 9 1.50737 2.63792675 10 1.41465 4.66699308 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634079603328075 Compensation charge over fine fft grid = 1.634064468138583 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04151 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04151 38.78578 0.00000 -0.00014 0.00003 0.00000 0.01920 -0.04151 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01246 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01273 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01257 0.00000 0.00000 -0.01246 0.00000 0.00000 19.61993 0.00000 0.00000 -0.00090 0.01920 0.00000 -0.01273 0.00018 0.00000 19.53185 0.03829 0.00222 -0.04151 0.00000 0.00018 -0.01257 0.00000 0.03829 19.57258 Atom # 10 0.64696 -1.86385 0.00204 0.00189 0.00086 -0.01452 -0.01346 -0.00609 -1.86385 5.43937 -0.00554 -0.00513 -0.00233 0.03960 0.03664 0.01669 0.00204 -0.00554 -0.36430 -0.00076 -0.00156 1.26560 0.00408 0.00840 0.00189 -0.00513 -0.00076 -0.36311 0.00033 0.00408 1.25930 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36242 0.00840 -0.00187 1.25560 -0.01452 0.03960 1.26560 0.00408 0.00840 -1.85558 -0.02108 -0.04325 -0.01346 0.03664 0.00408 1.25930 -0.00187 -0.02108 -1.82361 0.01011 -0.00609 0.01669 0.00840 -0.00187 1.25560 -0.04325 0.01011 -1.80463 Augmentation waves occupancies Rhoij: Atom # 1 1.18226 -0.00147 0.00000 0.03084 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17661 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03084 -0.00000 0.00000 0.63866 0.23445 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23445 0.88293 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00474 0.03319 0.00179 -0.00292 0.01052 -0.00985 -0.00908 -0.00345 0.03319 0.00235 -0.02884 -0.02526 -0.01164 -0.00151 -0.00106 -0.00068 0.00179 -0.02884 1.87927 -0.02226 -0.01455 0.05189 0.00551 0.01365 -0.00292 -0.02526 -0.02226 1.80348 0.06904 0.00545 0.03534 0.00038 0.01052 -0.01164 -0.01455 0.06904 1.82310 0.01374 0.00038 0.03179 -0.00985 -0.00151 0.05189 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03534 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22699323396734E+00 0.00000000000000E+00 3.72462646709847E-01 8.49380844500636E+00 -3.19992361388125E+00 2.77432324433961E-01 1.18720891317875E+01 -2.94654972421464E+00 -1.27639796234516E-01 8.49380844500636E+00 3.19992361388125E+00 2.77432324433961E-01 1.18720891317875E+01 2.94654972421464E+00 -1.27639796234516E-01 1.35737828249051E+01 0.00000000000000E+00 -2.64840090094147E-01 1.69534436407873E+01 0.00000000000000E+00 -7.30945943999117E-01 7.37621094654013E+00 -2.13673143109548E+00 3.35756901801281E+00 6.35231660594375E+00 0.00000000000000E+00 2.59856997399254E+00 7.37621094654013E+00 2.13673143109548E+00 3.35756901801281E+00 Reduced coordinates (xred) 1.57537063973090E-01 1.57537063973090E-01 1.24292737352216E-02 6.85220595504368E-01 1.44089878587367E-01 9.25806207373800E-03 8.28719592387763E-01 3.30436271567522E-01 -4.25940689870732E-03 1.44089878587367E-01 6.85220595504368E-01 9.25806207373800E-03 3.30436271567522E-01 8.28719592387763E-01 -4.25940689870732E-03 6.62652115515886E-01 6.62652115515886E-01 -8.83785261399711E-03 8.27642186320712E-01 8.27642186320712E-01 -2.43920492534447E-02 5.40764303914293E-01 1.79427237569341E-01 1.12043837894677E-01 3.10110754802410E-01 3.10110754802410E-01 8.67156419903813E-02 1.79427237569341E-01 5.40764303914293E-01 1.12043837894677E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.44344E-03 8.13931E-04 (free atoms) 1.63717943309322E-06 -0.00000000000000E+00 -1.56362164435735E-04 1.06192349842699E-03 -4.20862519244480E-04 -2.79856870368123E-05 3.77490446902332E-05 -1.21454487579799E-04 3.21593823223188E-04 1.06192349842699E-03 4.20862519244480E-04 -2.79856870368123E-05 3.77490446902332E-05 1.21454487579799E-04 3.21593823223188E-04 -1.17746335512835E-04 -0.00000000000000E+00 -1.02764632178228E-04 -1.41752236013465E-03 -0.00000000000000E+00 -1.24441308017455E-03 -5.42965938349125E-04 7.19959661541686E-04 1.67988425018336E-03 4.20218306678186E-04 -0.00000000000000E+00 -2.44344489595096E-03 -5.42965938349125E-04 -7.19959661541686E-04 1.67988425018336E-03 Reduced forces (fred) -1.67680126191915E-05 -1.67680126191915E-05 4.68563705745562E-03 -1.33649633846891E-02 -8.38750462499900E-03 8.38634926366334E-04 -1.10483544029544E-03 3.31583046656050E-04 -9.63706239921442E-03 -8.38750462499900E-03 -1.33649633846891E-02 8.38634926366334E-04 3.31583046656050E-04 -1.10483544029544E-03 -9.63706239921442E-03 1.20595946897066E-03 1.20595946897066E-03 3.07950309122259E-03 1.45182820784742E-02 1.45182820784742E-02 3.72907861968415E-02 9.81847516286029E-03 1.30365295821890E-03 -5.03403615785220E-02 -4.30388125257735E-03 -4.30388125257735E-03 7.32216517572203E-02 1.30365295821890E-03 9.81847516286029E-03 -5.03403615785220E-02 Scale of Primitive Cell (acell) [bohr] 1.18268045551443E+01 1.18268045551443E+01 2.99665655970209E+01 Real space primitive translations (rprimd) [bohr] 1.02420127447550E+01 -5.91340227757217E+00 0.00000000000000E+00 1.02420127447550E+01 5.91340227757217E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665655970209E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62985857081121E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265443625820E+01 1.18265443625820E+01 2.99665655970209E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.36980560415231E-06 0.00000000000000E+00 1.72135192531001E-07 0.00000000000000E+00 -3.11675221618301E-05 0.00000000000000E+00 1.72135192531001E-07 0.00000000000000E+00 -8.35520154068439E-07 Total energy (etotal) [Ha]= -7.66759017586755E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.51143E-06 Relative =-4.57958E-08 --- Iteration: (176/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675917256253 -7.668E+01 1.752E-04 6.128E-03 4.654E-03 5.374E-03 ETOT 2 -76.675902117087 1.514E-05 9.178E-07 4.493E-04 4.514E-03 2.546E-03 ETOT 3 -76.675901217499 8.996E-07 1.307E-07 8.477E-05 5.259E-04 2.559E-03 ETOT 4 -76.675900992750 2.247E-07 4.744E-08 1.298E-05 2.598E-04 2.649E-03 ETOT 5 -76.675900984248 8.502E-09 3.569E-08 5.798E-06 7.089E-05 2.669E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 7.089E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63496428E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.30892508E-05 sigma(3 1)= 2.01965645E-07 sigma(3 3)= -2.07370192E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87767436 2 1.90363 0.88585974 3 1.20000 2.58996719 4 1.90363 0.88585974 5 1.20000 2.58996719 6 1.90363 0.90052779 7 1.20000 2.58540129 8 1.41465 4.66661144 9 1.50737 2.64001208 10 1.41465 4.66661144 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634468771978659 Compensation charge over fine fft grid = 1.634460422637184 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04146 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04146 38.78617 0.00000 -0.00014 0.00003 0.00000 0.01904 -0.04143 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01280 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01264 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62233 0.00000 0.00000 -0.00089 0.01904 0.00000 -0.01280 0.00018 0.00000 19.53423 0.03831 0.00221 -0.04143 0.00000 0.00018 -0.01264 0.00000 0.03831 19.57495 Atom # 10 0.64694 -1.86379 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00610 -1.86379 5.43920 -0.00554 -0.00513 -0.00234 0.03960 0.03668 0.01672 0.00204 -0.00554 -0.36429 -0.00076 -0.00156 1.26552 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36310 0.00033 0.00408 1.25922 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36241 0.00841 -0.00186 1.25551 -0.01452 0.03960 1.26552 0.00408 0.00841 -1.85512 -0.02107 -0.04330 -0.01347 0.03668 0.00408 1.25922 -0.00186 -0.02107 -1.82314 0.01008 -0.00610 0.01672 0.00841 -0.00186 1.25551 -0.04330 0.01008 -1.80412 Augmentation waves occupancies Rhoij: Atom # 1 1.18227 -0.00147 0.00000 0.03068 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17679 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03068 -0.00000 0.00000 0.63870 0.23456 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23456 0.88292 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00485 0.03325 0.00156 -0.00305 0.01047 -0.00986 -0.00909 -0.00346 0.03325 0.00235 -0.02883 -0.02528 -0.01166 -0.00151 -0.00106 -0.00069 0.00156 -0.02883 1.88002 -0.02215 -0.01435 0.05193 0.00551 0.01367 -0.00305 -0.02528 -0.02215 1.80384 0.06896 0.00545 0.03537 0.00039 0.01047 -0.01166 -0.01435 0.06896 1.82358 0.01376 0.00038 0.03182 -0.00986 -0.00151 0.05193 0.00545 0.01376 0.00192 0.00039 0.00070 -0.00909 -0.00106 0.00551 0.03537 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01367 0.00039 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22605256537282E+00 0.00000000000000E+00 3.74153844299992E-01 8.49357609011595E+00 -3.20127304742686E+00 2.78678119540377E-01 1.18717647899764E+01 -2.94658058261683E+00 -1.27284634626355E-01 8.49357609011595E+00 3.20127304742686E+00 2.78678119540377E-01 1.18717647899764E+01 2.94658058261683E+00 -1.27284634626355E-01 1.35728723510472E+01 0.00000000000000E+00 -2.68179750027767E-01 1.69529246352790E+01 0.00000000000000E+00 -7.31007993112745E-01 7.37729127393582E+00 -2.13569033333012E+00 3.35703731379207E+00 6.35334494714787E+00 0.00000000000000E+00 2.59811427951978E+00 7.37729127393582E+00 2.13569033333012E+00 3.35703731379207E+00 Reduced coordinates (xred) 1.57491627197234E-01 1.57491627197234E-01 1.24857483577353E-02 6.85325463574570E-01 1.43964879375123E-01 9.29966356459024E-03 8.28708921203887E-01 3.30418846610480E-01 -4.24756805779792E-03 1.43964879375123E-01 6.85325463574570E-01 9.29966356459024E-03 3.30418846610480E-01 8.28708921203887E-01 -4.24756805779792E-03 6.62609709231359E-01 6.62609709231359E-01 -8.94932639206646E-03 8.27619399392400E-01 8.27619399392400E-01 -2.43941950311240E-02 5.40730681410676E-01 1.79568559532310E-01 1.12026439835076E-01 3.10161912614715E-01 3.10161912614715E-01 8.67007023792949E-02 1.79568559532310E-01 5.40730681410676E-01 1.12026439835076E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.66872E-03 8.58473E-04 (free atoms) 1.92582039353236E-04 -0.00000000000000E+00 -1.83459707739687E-04 1.13878020273999E-03 -2.12441008973221E-04 -1.78102432697772E-04 -1.01651930635415E-05 -1.49062644650218E-04 2.68641580946481E-04 1.13878020273999E-03 2.12441008973221E-04 -1.78102432697772E-04 -1.01651930635415E-05 1.49062644650218E-04 2.68641580946481E-04 -1.19604001173677E-04 -0.00000000000000E+00 9.64038246245794E-05 -1.47732824660302E-03 -0.00000000000000E+00 -1.31277076829292E-03 -4.28598899432799E-04 2.51990252276289E-04 1.94373652275370E-03 4.31798793615748E-06 -0.00000000000000E+00 -2.66872469059679E-03 -4.28598899432799E-04 -2.51990252276289E-04 1.94373652275370E-03 Reduced forces (fred) -1.97242162379267E-03 -1.97242162379267E-03 5.49764042636910E-03 -1.29196106867170E-02 -1.04071201358956E-02 5.33710178707616E-03 -7.77352950187970E-04 9.85576382403064E-04 -8.05024075210379E-03 -1.04071201358956E-02 -1.29196106867170E-02 5.33710178707616E-03 9.85576382403064E-04 -7.77352950187970E-04 -8.05024075210379E-03 1.22498192977579E-03 1.22498192977579E-03 -2.88888263282692E-03 1.51307681070652E-02 1.51307681070652E-02 3.93391101252774E-02 5.87981700448214E-03 2.89958672407007E-03 -5.82469285346472E-02 -4.42247512029464E-05 -4.42247512029464E-05 7.99722670805301E-02 2.89958672407007E-03 5.87981700448214E-03 -5.82469285346472E-02 Scale of Primitive Cell (acell) [bohr] 1.18267681130160E+01 1.18267681130160E+01 2.99664732605470E+01 Real space primitive translations (rprimd) [bohr] 1.02419811858718E+01 -5.91338405650798E+00 0.00000000000000E+00 1.02419811858718E+01 5.91338405650798E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664732605470E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62982501668495E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265079212553E+01 1.18265079212553E+01 2.99664732605470E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.63496428273203E-06 0.00000000000000E+00 2.01965644772049E-07 0.00000000000000E+00 -3.30892507919625E-05 0.00000000000000E+00 2.01965644772049E-07 0.00000000000000E+00 -2.07370192064573E-06 Total energy (etotal) [Ha]= -7.66759009842476E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.74428E-07 Relative = 1.01000E-08 --- Iteration: (177/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675907678471 -7.668E+01 5.780E-08 2.701E-03 2.678E-03 4.232E-03 ETOT 2 -76.675902881732 4.797E-06 3.899E-09 6.984E-04 2.689E-03 2.533E-03 ETOT 3 -76.675901850913 1.031E-06 4.772E-08 4.356E-05 5.637E-04 2.625E-03 ETOT 4 -76.675901760756 9.016E-08 6.604E-09 1.500E-05 2.446E-04 2.595E-03 ETOT 5 -76.675901748449 1.231E-08 1.494E-09 2.508E-06 5.667E-05 2.568E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.667E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.18410064E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.52393347E-05 sigma(3 1)= 1.89166317E-07 sigma(3 3)= -4.31795301E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87717891 2 1.90363 0.88607780 3 1.20000 2.59069706 4 1.90363 0.88607780 5 1.20000 2.59069706 6 1.90363 0.90064554 7 1.20000 2.58659001 8 1.41465 4.66643349 9 1.50737 2.63774718 10 1.41465 4.66643349 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634273787140521 Compensation charge over fine fft grid = 1.634267704752076 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04140 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04140 38.78675 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01262 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01288 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01273 0.00000 0.00000 -0.01262 0.00000 0.00000 19.62521 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01288 0.00018 0.00000 19.53714 0.03830 0.00222 -0.04150 0.00000 0.00018 -0.01273 0.00000 0.03830 19.57784 Atom # 10 0.64693 -1.86375 0.00204 0.00190 0.00086 -0.01452 -0.01346 -0.00609 -1.86375 5.43904 -0.00554 -0.00513 -0.00234 0.03960 0.03665 0.01670 0.00204 -0.00554 -0.36426 -0.00076 -0.00156 1.26535 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36307 0.00033 0.00408 1.25904 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36238 0.00840 -0.00187 1.25534 -0.01452 0.03960 1.26535 0.00408 0.00840 -1.85422 -0.02107 -0.04328 -0.01346 0.03665 0.00408 1.25904 -0.00187 -0.02107 -1.82225 0.01009 -0.00609 0.01670 0.00840 -0.00187 1.25534 -0.04328 0.01009 -1.80324 Augmentation waves occupancies Rhoij: Atom # 1 1.18214 -0.00147 0.00000 0.03080 -0.04664 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17656 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03080 -0.00000 0.00000 0.63862 0.23450 0.00000 -0.00060 -0.00036 -0.04664 0.00025 0.00000 0.23450 0.88281 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00477 0.03322 0.00169 -0.00298 0.01049 -0.00985 -0.00908 -0.00346 0.03322 0.00235 -0.02883 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00169 -0.02883 1.87962 -0.02220 -0.01446 0.05191 0.00551 0.01366 -0.00298 -0.02527 -0.02220 1.80367 0.06900 0.00545 0.03535 0.00038 0.01049 -0.01165 -0.01446 0.06900 1.82333 0.01375 0.00038 0.03180 -0.00985 -0.00151 0.05191 0.00545 0.01375 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22654603893802E+00 0.00000000000000E+00 3.73279172669273E-01 8.49370472933994E+00 -3.20055408317098E+00 2.78004460190735E-01 1.18719359486601E+01 -2.94656889816162E+00 -1.27489291919225E-01 8.49370472933994E+00 3.20055408317098E+00 2.78004460190735E-01 1.18719359486601E+01 2.94656889816162E+00 -1.27489291919225E-01 1.35733484565761E+01 0.00000000000000E+00 -2.66398995266656E-01 1.69532012564061E+01 0.00000000000000E+00 -7.30980317794290E-01 7.37674536620469E+00 -2.13625519209530E+00 3.35731813267851E+00 6.35277313325621E+00 0.00000000000000E+00 2.59839264871038E+00 7.37674536620469E+00 2.13625519209530E+00 3.35731813267851E+00 Reduced coordinates (xred) 1.57515417748160E-01 1.57515417748160E-01 1.24565362786341E-02 6.85269646383488E-01 1.44031676161319E-01 9.27716545025722E-03 8.28714709696833E-01 3.30427560622723E-01 -4.25438949238200E-03 1.44031676161319E-01 6.85269646383488E-01 9.27716545025722E-03 3.30427560622723E-01 8.28714709696833E-01 -4.25438949238200E-03 6.62631689297894E-01 6.62631689297894E-01 -8.88988454780708E-03 8.27631326454080E-01 8.27631326454080E-01 -2.43932250022413E-02 5.40750761449247E-01 1.79493805934628E-01 1.12035597431200E-01 3.10133406394379E-01 3.10133406394379E-01 8.67098264908401E-02 1.79493805934628E-01 5.40750761449247E-01 1.12035597431200E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.56818E-03 8.44371E-04 (free atoms) 1.44112952436251E-04 -0.00000000000000E+00 -1.87993715467686E-04 1.07878197916903E-03 -2.40035204455019E-04 -1.68926391297803E-04 1.15526607252879E-05 -1.45986785021276E-04 2.46945014415129E-04 1.07878197916903E-03 2.40035204455019E-04 -1.68926391297803E-04 1.15526607252879E-05 1.45986785021276E-04 2.46945014415129E-04 -9.05258089634128E-05 -0.00000000000000E+00 9.48803670480155E-05 -1.45158930019871E-03 -0.00000000000000E+00 -1.31348980231880E-03 -4.99457963772992E-04 4.39225215032024E-04 1.90937445091453E-03 2.16248804483224E-04 -0.00000000000000E+00 -2.56818299732525E-03 -4.99457963772992E-04 -4.39225215032024E-04 1.90937445091453E-03 Reduced forces (fred) -1.47600496030897E-03 -1.47600496030897E-03 5.63351938348750E-03 -1.24683088461355E-02 -9.62946273410850E-03 5.06213783472110E-03 -9.81599931431695E-04 7.44955212868532E-04 -7.40008527360777E-03 -9.62946273410850E-03 -1.24683088461355E-02 5.06213783472110E-03 7.44955212868532E-04 -9.81599931431695E-04 -7.40008527360777E-03 9.27165399134306E-04 9.27165399134306E-04 -2.84323540043700E-03 1.48671786345679E-02 1.48671786345679E-02 3.93607320487692E-02 7.71276115006001E-03 2.51813648311230E-03 -5.72173274665225E-02 -2.21482040775840E-03 -2.21482040775840E-03 7.69595337789986E-02 2.51813648311230E-03 7.71276115006001E-03 -5.72173274665225E-02 Scale of Primitive Cell (acell) [bohr] 1.18267906512812E+01 1.18267906512812E+01 2.99665303676380E+01 Real space primitive translations (rprimd) [bohr] 1.02420007040095E+01 -5.91339532564060E+00 0.00000000000000E+00 1.02420007040095E+01 5.91339532564060E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665303676380E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62984576879088E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265304590247E+01 1.18265304590247E+01 2.99665303676380E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.18410064122953E-06 0.00000000000000E+00 1.89166317402268E-07 0.00000000000000E+00 -3.52393347041095E-05 0.00000000000000E+00 1.89166317402268E-07 0.00000000000000E+00 -4.31795300990486E-06 Total energy (etotal) [Ha]= -7.66759017484495E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.64202E-07 Relative =-9.96665E-09 --- Iteration: (178/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675932608793 -7.668E+01 3.726E-07 1.589E-02 6.206E-03 7.090E-03 ETOT 2 -76.675906083962 2.652E-05 4.572E-08 3.938E-03 6.324E-03 2.225E-03 ETOT 3 -76.675900362158 5.722E-06 2.925E-07 2.709E-04 1.398E-03 2.442E-03 ETOT 4 -76.675899915823 4.463E-07 9.622E-08 9.028E-05 5.889E-04 2.371E-03 ETOT 5 -76.675899849562 6.626E-08 3.782E-08 1.459E-05 1.289E-04 2.312E-03 ETOT 6 -76.675899835207 1.436E-08 3.886E-08 2.682E-06 6.653E-05 2.303E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.653E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.52557895E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.47639061E-05 sigma(3 1)= 1.47865845E-07 sigma(3 3)= -4.56717055E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87547349 2 1.90363 0.88607999 3 1.20000 2.59014091 4 1.90363 0.88607999 5 1.20000 2.59014091 6 1.90363 0.89966441 7 1.20000 2.58773171 8 1.41465 4.66481128 9 1.50737 2.63868546 10 1.41465 4.66481128 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633779817248381 Compensation charge over fine fft grid = 1.633719738825093 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04142 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00222 0.04142 38.78672 0.00000 -0.00014 0.00003 0.00000 0.01934 -0.04161 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01260 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01286 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01270 0.00000 0.00000 -0.01260 0.00000 0.00000 19.62451 0.00000 0.00000 -0.00091 0.01934 0.00000 -0.01286 0.00018 0.00000 19.53645 0.03827 0.00222 -0.04161 0.00000 0.00018 -0.01270 0.00000 0.03827 19.57717 Atom # 10 0.64693 -1.86376 0.00204 0.00189 0.00085 -0.01451 -0.01344 -0.00608 -1.86376 5.43909 -0.00554 -0.00512 -0.00233 0.03960 0.03660 0.01666 0.00204 -0.00554 -0.36425 -0.00076 -0.00156 1.26530 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36306 0.00033 0.00408 1.25900 -0.00187 0.00085 -0.00233 -0.00156 0.00033 -0.36237 0.00839 -0.00187 1.25531 -0.01451 0.03960 1.26530 0.00408 0.00839 -1.85403 -0.02108 -0.04321 -0.01344 0.03660 0.00408 1.25900 -0.00187 -0.02108 -1.82206 0.01014 -0.00608 0.01666 0.00839 -0.00187 1.25531 -0.04321 0.01014 -1.80310 Augmentation waves occupancies Rhoij: Atom # 1 1.18207 -0.00147 0.00000 0.03101 -0.04666 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17626 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03101 -0.00000 0.00000 0.63854 0.23431 0.00000 -0.00060 -0.00036 -0.04666 0.00025 0.00000 0.23431 0.88276 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00463 0.03316 0.00199 -0.00283 0.01055 -0.00984 -0.00906 -0.00344 0.03316 0.00235 -0.02884 -0.02524 -0.01162 -0.00151 -0.00106 -0.00068 0.00199 -0.02884 1.87866 -0.02232 -0.01471 0.05187 0.00551 0.01364 -0.00283 -0.02524 -0.02232 1.80320 0.06911 0.00545 0.03532 0.00037 0.01055 -0.01162 -0.01471 0.06911 1.82269 0.01373 0.00037 0.03177 -0.00984 -0.00151 0.05187 0.00545 0.01373 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00551 0.03532 0.00037 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01364 0.00037 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22782735198498E+00 0.00000000000000E+00 3.70969707541717E-01 8.49396997784423E+00 -3.19877049736194E+00 2.76339511788585E-01 1.18723714943872E+01 -2.94650697992087E+00 -1.27964753522788E-01 8.49396997784423E+00 3.19877049736194E+00 2.76339511788585E-01 1.18723714943872E+01 2.94650697992087E+00 -1.27964753522788E-01 1.35746353801502E+01 0.00000000000000E+00 -2.61895791520730E-01 1.69539008916235E+01 0.00000000000000E+00 -7.30811638676098E-01 7.37525749610988E+00 -2.13760685063087E+00 3.35798481874128E+00 6.35144886686343E+00 0.00000000000000E+00 2.59901242466528E+00 7.37525749610988E+00 2.13760685063087E+00 3.35798481874128E+00 Reduced coordinates (xred) 1.57577360610588E-01 1.57577360610588E-01 1.23794202803641E-02 6.85129138501933E-01 1.44194876855439E-01 9.22156954315955E-03 8.28727534005333E-01 3.30452781585859E-01 -4.27023940965221E-03 1.44194876855439E-01 6.85129138501933E-01 9.22156954315955E-03 3.30452781585859E-01 8.28727534005333E-01 -4.27023940965221E-03 6.62691953812133E-01 6.62691953812133E-01 -8.73957632384076E-03 8.27662282777497E-01 8.27662282777497E-01 -2.43875018283955E-02 5.40790323457616E-01 1.79306189353554E-01 1.12057412023610E-01 3.10067559182796E-01 3.10067559182796E-01 8.67301735552125E-02 1.79306189353554E-01 5.40790323457616E-01 1.12057412023610E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.30310E-03 8.19796E-04 (free atoms) -9.58953903791042E-05 -0.00000000000000E+00 -1.55206733703043E-04 1.00004697818165E-03 -4.69784709763410E-04 2.29967048684440E-05 6.93083750225411E-05 -1.24725094167993E-04 2.90365039111514E-04 1.00004697818165E-03 4.69784709763410E-04 2.29967048684440E-05 6.93083750225411E-05 1.24725094167993E-04 2.90365039111514E-04 -1.06504144069799E-04 -0.00000000000000E+00 -1.22906014119934E-04 -1.37058866607024E-03 -0.00000000000000E+00 -1.26046783296886E-03 -6.60916952146542E-04 1.01620674793978E-03 1.60748073589314E-03 7.56111398403840E-04 -0.00000000000000E+00 -2.30310437895436E-03 -6.60916952146542E-04 -1.01620674793978E-03 1.60748073589314E-03 Reduced forces (fred) 9.82164451782775E-04 9.82164451782775E-04 4.65102527471744E-03 -1.30205548850420E-02 -7.46448799762050E-03 -6.89134118259289E-04 -1.44741080877666E-03 2.76924700982641E-05 -8.70126639212624E-03 -7.46448799762050E-03 -1.30205548850420E-02 -6.89134118259289E-04 2.76924700982641E-05 -1.44741080877666E-03 -8.70126639212624E-03 1.09081973449791E-03 1.09081973449791E-03 3.68308103938526E-03 1.40376243374039E-02 1.40376243374039E-02 3.77719935806597E-02 1.27783935100791E-02 7.59882592927394E-04 -4.81708064649119E-02 -7.74412340535020E-03 -7.74412340535020E-03 6.90163140558323E-02 7.59882592927394E-04 1.27783935100791E-02 -4.81708064649119E-02 Scale of Primitive Cell (acell) [bohr] 1.18268363613188E+01 1.18268363613188E+01 2.99666461869899E+01 Real space primitive translations (rprimd) [bohr] 1.02420402889021E+01 -5.91341818065938E+00 0.00000000000000E+00 1.02420402889021E+01 5.91341818065938E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666461869899E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62988785654721E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265761680567E+01 1.18265761680567E+01 2.99666461869899E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.52557894974201E-06 0.00000000000000E+00 1.47865844545193E-07 0.00000000000000E+00 -3.47639060973533E-05 0.00000000000000E+00 1.47865844545193E-07 0.00000000000000E+00 -4.56717054737548E-06 Total energy (etotal) [Ha]= -7.66758998352070E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.91324E-06 Relative = 2.49523E-08 --- Iteration: (179/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675917376694 -7.668E+01 1.941E-07 5.605E-03 4.544E-03 5.560E-03 ETOT 2 -76.675902729804 1.465E-05 1.734E-08 3.642E-04 4.287E-03 2.349E-03 ETOT 3 -76.675901812959 9.168E-07 4.107E-08 6.197E-05 5.136E-04 2.374E-03 ETOT 4 -76.675901625744 1.872E-07 3.493E-08 9.359E-06 2.351E-04 2.461E-03 ETOT 5 -76.675901599221 2.652E-08 1.221E-08 4.979E-06 4.889E-05 2.477E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 4.889E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.31192247E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.21738257E-05 sigma(3 1)= 1.71918022E-07 sigma(3 3)= -1.70763217E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87576037 2 1.90363 0.88616944 3 1.20000 2.59068559 4 1.90363 0.88616944 5 1.20000 2.59068559 6 1.90363 0.90082285 7 1.20000 2.58657469 8 1.41465 4.66662881 9 1.50737 2.63802712 10 1.41465 4.66662881 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634118871976483 Compensation charge over fine fft grid = 1.634108511939024 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04148 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04148 38.78602 0.00000 -0.00014 0.00003 0.00000 0.01918 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01250 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01276 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01261 0.00000 0.00000 -0.01250 0.00000 0.00000 19.62121 0.00000 0.00000 -0.00090 0.01918 0.00000 -0.01276 0.00018 0.00000 19.53313 0.03829 0.00222 -0.04150 0.00000 0.00018 -0.01261 0.00000 0.03829 19.57385 Atom # 10 0.64695 -1.86382 0.00204 0.00189 0.00086 -0.01452 -0.01346 -0.00609 -1.86382 5.43929 -0.00554 -0.00513 -0.00233 0.03960 0.03664 0.01669 0.00204 -0.00554 -0.36429 -0.00076 -0.00156 1.26554 0.00408 0.00840 0.00189 -0.00513 -0.00076 -0.36310 0.00033 0.00408 1.25924 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36241 0.00840 -0.00187 1.25554 -0.01452 0.03960 1.26554 0.00408 0.00840 -1.85526 -0.02107 -0.04326 -0.01346 0.03664 0.00408 1.25924 -0.00187 -0.02107 -1.82329 0.01011 -0.00609 0.01669 0.00840 -0.00187 1.25554 -0.04326 0.01011 -1.80430 Augmentation waves occupancies Rhoij: Atom # 1 1.18223 -0.00147 0.00000 0.03083 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17658 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03083 -0.00000 0.00000 0.63865 0.23445 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23445 0.88290 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00475 0.03320 0.00177 -0.00294 0.01051 -0.00985 -0.00908 -0.00345 0.03320 0.00235 -0.02884 -0.02526 -0.01164 -0.00151 -0.00106 -0.00068 0.00177 -0.02884 1.87935 -0.02224 -0.01453 0.05190 0.00551 0.01365 -0.00294 -0.02526 -0.02224 1.80352 0.06903 0.00545 0.03534 0.00038 0.01051 -0.01164 -0.01453 0.06903 1.82315 0.01375 0.00038 0.03179 -0.00985 -0.00151 0.05190 0.00545 0.01375 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03534 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22691122448290E+00 0.00000000000000E+00 3.72611228480509E-01 8.49377476847534E+00 -3.20004554805669E+00 2.77536140433153E-01 1.18720603645559E+01 -2.94654778625468E+00 -1.27625238435286E-01 8.49377476847534E+00 3.20004554805669E+00 2.77536140433153E-01 1.18720603645559E+01 2.94654778625468E+00 -1.27625238435286E-01 1.35737283364630E+01 0.00000000000000E+00 -2.65118975268127E-01 1.69534061581235E+01 0.00000000000000E+00 -7.30908073241703E-01 7.37631162824446E+00 -2.13662832899870E+00 3.35749590982899E+00 6.35240430103116E+00 0.00000000000000E+00 2.59857095284946E+00 7.37631162824446E+00 2.13662832899870E+00 3.35749590982899E+00 Reduced coordinates (xred) 1.57533076556868E-01 1.57533076556868E-01 1.24342332627966E-02 6.85229331769395E-01 1.44077939349251E-01 9.26152741847018E-03 8.28718109196039E-01 3.30435064964831E-01 -4.25892153437182E-03 1.44077939349251E-01 6.85229331769395E-01 9.26152741847018E-03 3.30435064964831E-01 8.28718109196039E-01 -4.25892153437182E-03 6.62649523472034E-01 6.62649523472034E-01 -8.84716006632614E-03 8.27640441405488E-01 8.27640441405488E-01 -2.43907879894284E-02 5.40760556877401E-01 1.79440888779511E-01 1.12041409734068E-01 3.10115067771931E-01 3.10115067771931E-01 8.67156835542007E-02 1.79440888779511E-01 5.40760556877401E-01 1.12041409734068E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.47709E-03 8.20182E-04 (free atoms) 2.99955341151951E-05 -0.00000000000000E+00 -1.59515906352586E-04 1.06557122597967E-03 -3.88306947538147E-04 -5.53726337688692E-05 3.19089299618015E-05 -1.25617434644042E-04 3.04926329020305E-04 1.06557122597967E-03 3.88306947538147E-04 -5.53726337688692E-05 3.19089299618015E-05 1.25617434644042E-04 3.04926329020305E-04 -1.14199476691099E-04 -0.00000000000000E+00 -6.29136570959184E-05 -1.42509557475064E-03 -0.00000000000000E+00 -1.26498241269405E-03 -5.27832430376969E-04 6.60980004364977E-04 1.73269915975909E-03 3.70004066197530E-04 -0.00000000000000E+00 -2.47709373387849E-03 -5.27832430376969E-04 -6.60980004364977E-04 1.73269915975909E-03 Reduced forces (fred) -3.07214611166885E-04 -3.07214611166885E-04 4.78014338093981E-03 -1.32098079092932E-02 -8.61737800463472E-03 1.65932749183276E-03 -1.06963798169978E-03 4.16014714094733E-04 -9.13759390313654E-03 -8.61737800463472E-03 -1.32098079092932E-02 1.65932749183276E-03 4.16014714094733E-04 -1.06963798169978E-03 -9.13759390313654E-03 1.16963237568572E-03 1.16963237568572E-03 1.88530603884129E-03 1.45958455412494E-02 1.45958455412494E-02 3.79071745590012E-02 9.31470618637279E-03 1.49742566210706E-03 -5.19230377024287E-02 -3.78958597271509E-03 -3.78958597271509E-03 7.42299842486827E-02 1.49742566210706E-03 9.31470618637279E-03 -5.19230377024287E-02 Scale of Primitive Cell (acell) [bohr] 1.18268033414657E+01 1.18268033414657E+01 2.99665625218217E+01 Real space primitive translations (rprimd) [bohr] 1.02420116937093E+01 -5.91340167073286E+00 0.00000000000000E+00 1.02420116937093E+01 5.91340167073286E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665625218217E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62985745331207E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265431489301E+01 1.18265431489301E+01 2.99665625218217E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.31192246740240E-06 0.00000000000000E+00 1.71918021704003E-07 0.00000000000000E+00 -3.21738256941455E-05 0.00000000000000E+00 1.71918021704003E-07 0.00000000000000E+00 -1.70763217110242E-06 Total energy (etotal) [Ha]= -7.66759015992213E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.76401E-06 Relative =-2.30061E-08 --- Iteration: (180/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675909453552 -7.668E+01 1.177E-07 3.185E-03 3.266E-03 3.927E-03 ETOT 2 -76.675901749751 7.704E-06 3.049E-08 2.262E-04 3.139E-03 2.537E-03 ETOT 3 -76.675901303452 4.463E-07 6.598E-08 4.462E-05 4.111E-04 2.545E-03 ETOT 4 -76.675901190277 1.132E-07 2.020E-08 6.404E-06 1.798E-04 2.607E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.798E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.79118743E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.31067678E-05 sigma(3 1)= 1.98102561E-07 sigma(3 3)= -2.28270958E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87764722 2 1.90363 0.88597115 3 1.20000 2.59014358 4 1.90363 0.88597115 5 1.20000 2.59014358 6 1.90363 0.90050208 7 1.20000 2.58661581 8 1.41465 4.66645854 9 1.50737 2.63956905 10 1.41465 4.66645854 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634354609798667 Compensation charge over fine fft grid = 1.634366822102453 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04146 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00221 0.04146 38.78621 0.00000 -0.00014 0.00003 0.00000 0.01906 -0.04144 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01280 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01265 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62253 0.00000 0.00000 -0.00089 0.01906 0.00000 -0.01280 0.00018 0.00000 19.53444 0.03831 0.00221 -0.04144 0.00000 0.00018 -0.01265 0.00000 0.03831 19.57516 Atom # 10 0.64694 -1.86379 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00610 -1.86379 5.43918 -0.00554 -0.00513 -0.00234 0.03960 0.03667 0.01672 0.00204 -0.00554 -0.36428 -0.00076 -0.00156 1.26548 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36309 0.00033 0.00408 1.25918 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36240 0.00841 -0.00186 1.25548 -0.01452 0.03960 1.26548 0.00408 0.00841 -1.85493 -0.02107 -0.04330 -0.01347 0.03667 0.00408 1.25918 -0.00186 -0.02107 -1.82296 0.01008 -0.00610 0.01672 0.00841 -0.00186 1.25548 -0.04330 0.01008 -1.80394 Augmentation waves occupancies Rhoij: Atom # 1 1.18220 -0.00147 0.00000 0.03071 -0.04658 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17665 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03071 -0.00000 0.00000 0.63865 0.23454 0.00000 -0.00060 -0.00036 -0.04658 0.00025 0.00000 0.23454 0.88286 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00485 0.03325 0.00163 -0.00302 0.01048 -0.00986 -0.00909 -0.00346 0.03325 0.00235 -0.02883 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00163 -0.02883 1.87983 -0.02218 -0.01441 0.05193 0.00551 0.01366 -0.00302 -0.02527 -0.02218 1.80374 0.06897 0.00545 0.03537 0.00039 0.01048 -0.01165 -0.01441 0.06897 1.82347 0.01376 0.00038 0.03182 -0.00986 -0.00151 0.05193 0.00545 0.01376 0.00192 0.00039 0.00070 -0.00909 -0.00106 0.00551 0.03537 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00039 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22620540914763E+00 0.00000000000000E+00 3.73926135514884E-01 8.49361866840196E+00 -3.20102379269463E+00 2.78416438216752E-01 1.18718164022300E+01 -2.94658356571948E+00 -1.27392398089616E-01 8.49361866840196E+00 3.20102379269463E+00 2.78416438216752E-01 1.18718164022300E+01 2.94658356571948E+00 -1.27392398089616E-01 1.35730074991547E+01 0.00000000000000E+00 -2.67569730107509E-01 1.69530076318149E+01 0.00000000000000E+00 -7.31032412763314E-01 7.37719271259949E+00 -2.13591645298812E+00 3.35714209305759E+00 6.35310327626130E+00 0.00000000000000E+00 2.59829705881522E+00 7.37719271259949E+00 2.13591645298812E+00 3.35714209305759E+00 Reduced coordinates (xred) 1.57498890162510E-01 1.57498890162510E-01 1.24781338331412E-02 6.85305602286159E-01 1.43987851840384E-01 9.29091937537711E-03 8.28710647759664E-01 3.30420697233226E-01 -4.25115882979985E-03 1.43987851840384E-01 6.85305602286159E-01 9.29091937537711E-03 3.30420697233226E-01 8.28710647759664E-01 -4.25115882979985E-03 6.62615471173328E-01 6.62615471173328E-01 -8.92895838206546E-03 8.27622407226965E-01 8.27622407226965E-01 -2.43949791588228E-02 5.40744307003073E-01 1.79544402113161E-01 1.12029795072661E-01 3.10149723344282E-01 3.10149723344282E-01 8.67066924688471E-02 1.79544402113161E-01 5.40744307003073E-01 1.12029795072661E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.60750E-03 8.42842E-04 (free atoms) 1.88379385794516E-04 -0.00000000000000E+00 -1.80624780347811E-04 1.07949196553497E-03 -2.66747938473088E-04 -1.39677802306616E-04 -2.46082202514959E-06 -1.46285930609384E-04 2.71850599339997E-04 1.07949196553497E-03 2.66747938473088E-04 -1.39677802306616E-04 -2.46082202514959E-06 1.46285930609384E-04 2.71850599339997E-04 -5.91160724518518E-05 -0.00000000000000E+00 4.68892602262004E-05 -1.46402144898943E-03 -0.00000000000000E+00 -1.30605686939986E-03 -4.84193985362781E-04 3.46744199966944E-04 1.89147271035690E-03 1.49083819352695E-04 -0.00000000000000E+00 -2.60749862525909E-03 -4.84193985362781E-04 -3.46744199966944E-04 1.89147271035690E-03 Reduced forces (fred) -1.92938055879342E-03 -1.92938055879342E-03 5.41269447794339E-03 -1.26335353434568E-02 -9.47876535115028E-03 4.18565640761178E-03 -8.39842256232892E-04 8.90249705582507E-04 -8.14641399170029E-03 -9.47876535115028E-03 -1.26335353434568E-02 4.18565640761178E-03 8.90249705582507E-04 -8.39842256232892E-04 -8.14641399170029E-03 6.05466465557117E-04 6.05466465557117E-04 -1.40510753514824E-03 1.49944990500071E-02 1.49944990500071E-02 3.91379676214306E-02 7.00954615386256E-03 2.90867773357143E-03 -5.66808378939764E-02 -1.52691559894731E-03 -1.52691559894731E-03 7.81376363919041E-02 2.90867773357143E-03 7.00954615386256E-03 -5.66808378939764E-02 Scale of Primitive Cell (acell) [bohr] 1.18267830310704E+01 1.18267830310704E+01 2.99665110596713E+01 Real space primitive translations (rprimd) [bohr] 1.02419941049069E+01 -5.91339151553518E+00 0.00000000000000E+00 1.02419941049069E+01 5.91339151553518E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665110596713E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62983875247349E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265228389815E+01 1.18265228389815E+01 2.99665110596713E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.79118743288902E-06 0.00000000000000E+00 1.98102560821671E-07 0.00000000000000E+00 -3.31067678409908E-05 0.00000000000000E+00 1.98102560821671E-07 0.00000000000000E+00 -2.28270957532389E-06 Total energy (etotal) [Ha]= -7.66759011902775E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.08944E-07 Relative = 5.33341E-09 --- Iteration: (181/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675904627427 -7.668E+01 3.345E-08 1.427E-03 1.882E-03 3.589E-03 ETOT 2 -76.675902184186 2.443E-06 1.960E-09 4.090E-04 1.981E-03 2.528E-03 ETOT 3 -76.675901588016 5.962E-07 2.641E-08 1.978E-05 4.453E-04 2.603E-03 ETOT 4 -76.675901558010 3.001E-08 1.859E-09 1.141E-05 1.767E-04 2.583E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.767E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.00814995E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.50417581E-05 sigma(3 1)= 1.87967027E-07 sigma(3 3)= -4.09641122E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87691070 2 1.90363 0.88627411 3 1.20000 2.59056613 4 1.90363 0.88627411 5 1.20000 2.59056613 6 1.90363 0.90067109 7 1.20000 2.58661309 8 1.41465 4.66613206 9 1.50737 2.63912430 10 1.41465 4.66613206 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634271017305585 Compensation charge over fine fft grid = 1.634269201242004 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04141 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04141 38.78671 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04150 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01287 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01272 0.00000 0.00000 -0.01261 0.00000 0.00000 19.62488 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01287 0.00018 0.00000 19.53681 0.03830 0.00222 -0.04150 0.00000 0.00018 -0.01272 0.00000 0.03830 19.57752 Atom # 10 0.64693 -1.86376 0.00204 0.00190 0.00086 -0.01451 -0.01346 -0.00609 -1.86376 5.43910 -0.00554 -0.00513 -0.00234 0.03959 0.03665 0.01670 0.00204 -0.00554 -0.36426 -0.00076 -0.00156 1.26540 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36308 0.00033 0.00408 1.25909 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36239 0.00840 -0.00187 1.25539 -0.01451 0.03959 1.26540 0.00408 0.00840 -1.85449 -0.02106 -0.04327 -0.01346 0.03665 0.00408 1.25909 -0.00187 -0.02106 -1.82251 0.01009 -0.00609 0.01670 0.00840 -0.00187 1.25539 -0.04327 0.01009 -1.80351 Augmentation waves occupancies Rhoij: Atom # 1 1.18217 -0.00147 0.00000 0.03079 -0.04665 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17659 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03079 -0.00000 0.00000 0.63866 0.23450 0.00000 -0.00060 -0.00036 -0.04665 0.00025 0.00000 0.23450 0.88283 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00476 0.03321 0.00169 -0.00299 0.01049 -0.00986 -0.00908 -0.00346 0.03321 0.00235 -0.02884 -0.02527 -0.01164 -0.00151 -0.00106 -0.00069 0.00169 -0.02884 1.87961 -0.02220 -0.01447 0.05191 0.00551 0.01366 -0.00299 -0.02527 -0.02220 1.80368 0.06899 0.00545 0.03535 0.00038 0.01049 -0.01164 -0.01447 0.06899 1.82334 0.01375 0.00038 0.03180 -0.00986 -0.00151 0.05191 0.00545 0.01375 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22659109892155E+00 0.00000000000000E+00 3.73254259371156E-01 8.49367936208564E+00 -3.20052733063673E+00 2.77952701953867E-01 1.18719398618250E+01 -2.94656811072252E+00 -1.27519076031836E-01 8.49367936208564E+00 3.20052733063673E+00 2.77952701953867E-01 1.18719398618250E+01 2.94656811072252E+00 -1.27519076031836E-01 1.35733992599371E+01 0.00000000000000E+00 -2.66295538830819E-01 1.69532150819002E+01 0.00000000000000E+00 -7.30965952498476E-01 7.37673511216713E+00 -2.13629575364653E+00 3.35732590860021E+00 6.35275239937741E+00 0.00000000000000E+00 2.59844967495668E+00 7.37673511216713E+00 2.13629575364653E+00 3.35732590860021E+00 Reduced coordinates (xred) 1.57517575429309E-01 1.57517575429309E-01 1.24557015800832E-02 6.85265962881012E-01 1.44032661315202E-01 9.27543577064062E-03 8.28714612745497E-01 3.30427729959338E-01 -4.25538226809916E-03 1.44032661315202E-01 6.85265962881012E-01 9.27543577064062E-03 3.30427729959338E-01 8.28714612745497E-01 -4.25538226809916E-03 6.62633992411959E-01 6.62633992411959E-01 -8.88642977409644E-03 8.27631780278910E-01 8.27631780278910E-01 -2.43927391072819E-02 5.40753546022866E-01 1.79489827760193E-01 1.12035826985763E-01 3.10132311338465E-01 3.10132311338465E-01 8.67117063222611E-02 1.79489827760193E-01 5.40753546022866E-01 1.12035826985763E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58302E-03 8.54511E-04 (free atoms) 1.05420616882574E-04 -0.00000000000000E+00 -2.01876773711176E-04 1.12383126846681E-03 -2.42315238027244E-04 -2.01635012230003E-04 9.88083568949339E-06 -1.44552555375850E-04 2.66485552553311E-04 1.12383126846681E-03 2.42315238027244E-04 -2.01635012230003E-04 9.88083568949339E-06 1.44552555375850E-04 2.66485552553311E-04 -1.31776241120849E-04 -0.00000000000000E+00 8.28362505018513E-05 -1.45433602007500E-03 -0.00000000000000E+00 -1.29846322647124E-03 -4.97997338735862E-04 4.56243417298416E-04 1.93541169886543E-03 2.09262113472390E-04 -0.00000000000000E+00 -2.58302072869690E-03 -4.97997338735862E-04 -4.56243417298416E-04 1.93541169886543E-03 Reduced forces (fred) -1.07971832079394E-03 -1.07971832079394E-03 6.04954808617854E-03 -1.29431898967047E-02 -1.00773775392895E-02 6.04230333147567E-03 -9.55996186767925E-04 7.53597080517502E-04 -7.98564953663047E-03 -1.00773775392895E-02 -1.29431898967047E-02 6.04230333147567E-03 7.53597080517502E-04 -9.55996186767925E-04 -7.98564953663047E-03 1.34965271491462E-03 1.34965271491462E-03 -2.48231567939872E-03 1.48953145210164E-02 1.48953145210164E-02 3.89104481029134E-02 7.79843886862264E-03 2.40254204460164E-03 -5.79975889429953E-02 -2.14326328611673E-03 -2.14326328611673E-03 7.74041897866070E-02 2.40254204460164E-03 7.79843886862264E-03 -5.79975889429953E-02 Scale of Primitive Cell (acell) [bohr] 1.18267938110145E+01 1.18267938110145E+01 2.99665383737189E+01 Real space primitive translations (rprimd) [bohr] 1.02420034403385E+01 -5.91339690550724E+00 0.00000000000000E+00 1.02420034403385E+01 5.91339690550724E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665383737189E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62984867812136E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265336186885E+01 1.18265336186885E+01 2.99665383737189E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.00814994880800E-06 0.00000000000000E+00 1.87967026953985E-07 0.00000000000000E+00 -3.50417580778068E-05 0.00000000000000E+00 1.87967026953985E-07 0.00000000000000E+00 -4.09641122432306E-06 Total energy (etotal) [Ha]= -7.66759015580099E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.67732E-07 Relative =-4.79593E-09 --- Iteration: (182/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675930832397 -7.668E+01 3.658E-07 1.211E-02 6.473E-03 6.930E-03 ETOT 2 -76.675900834930 3.000E-05 5.802E-08 1.211E-03 6.136E-03 2.684E-03 ETOT 3 -76.675898587634 2.247E-06 1.313E-07 2.321E-04 6.952E-04 2.643E-03 ETOT 4 -76.675897915468 6.722E-07 1.001E-07 4.888E-05 4.130E-04 2.778E-03 ETOT 5 -76.675897879009 3.646E-08 3.332E-08 1.250E-05 1.419E-04 2.803E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.419E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.36993737E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.23511042E-05 sigma(3 1)= 1.95085034E-07 sigma(3 3)= -1.12271365E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87741405 2 1.90363 0.88663924 3 1.20000 2.59050896 4 1.90363 0.88663924 5 1.20000 2.59050896 6 1.90363 0.90217515 7 1.20000 2.58560778 8 1.41465 4.66790527 9 1.50737 2.64074852 10 1.41465 4.66790527 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634746060171237 Compensation charge over fine fft grid = 1.634755223210185 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04147 0.00000 -0.00002 0.00014 0.00000 -0.00088 0.00221 0.04147 38.78599 0.00000 -0.00014 0.00003 0.00000 0.01893 -0.04133 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01252 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01278 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01263 0.00000 0.00000 -0.01252 0.00000 0.00000 19.62167 0.00000 0.00000 -0.00088 0.01893 0.00000 -0.01278 0.00018 0.00000 19.53361 0.03834 0.00221 -0.04133 0.00000 0.00018 -0.01263 0.00000 0.03834 19.57435 Atom # 10 0.64695 -1.86381 0.00204 0.00190 0.00086 -0.01452 -0.01349 -0.00611 -1.86381 5.43925 -0.00554 -0.00514 -0.00234 0.03960 0.03672 0.01674 0.00204 -0.00554 -0.36431 -0.00076 -0.00156 1.26562 0.00408 0.00842 0.00190 -0.00514 -0.00076 -0.36312 0.00033 0.00408 1.25931 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36242 0.00842 -0.00186 1.25560 -0.01452 0.03960 1.26562 0.00408 0.00842 -1.85564 -0.02107 -0.04333 -0.01349 0.03672 0.00408 1.25931 -0.00186 -0.02107 -1.82364 0.01005 -0.00611 0.01674 0.00842 -0.00186 1.25560 -0.04333 0.01005 -1.80457 Augmentation waves occupancies Rhoij: Atom # 1 1.18235 -0.00147 0.00000 0.03059 -0.04648 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17667 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03059 -0.00000 0.00000 0.63884 0.23475 0.00000 -0.00060 -0.00036 -0.04648 0.00025 0.00000 0.23475 0.88314 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00494 0.03328 0.00140 -0.00313 0.01043 -0.00987 -0.00911 -0.00347 0.03328 0.00235 -0.02883 -0.02530 -0.01167 -0.00151 -0.00107 -0.00069 0.00140 -0.02883 1.88051 -0.02208 -0.01418 0.05197 0.00551 0.01368 -0.00313 -0.02530 -0.02208 1.80416 0.06889 0.00545 0.03539 0.00039 0.01043 -0.01167 -0.01418 0.06889 1.82391 0.01377 0.00039 0.03183 -0.00987 -0.00151 0.05197 0.00545 0.01377 0.00192 0.00039 0.00070 -0.00911 -0.00107 0.00551 0.03539 0.00039 0.00039 0.00104 0.00010 -0.00347 -0.00069 0.01368 0.00039 0.03183 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22583102131557E+00 0.00000000000000E+00 3.75783652220641E-01 8.49289875227681E+00 -3.20255288608541E+00 2.79697743203782E-01 1.18714558131560E+01 -2.94671685781808E+00 -1.26963137971832E-01 8.49289875227681E+00 3.20255288608541E+00 2.79697743203782E-01 1.18714558131560E+01 2.94671685781808E+00 -1.26963137971832E-01 1.35724255486703E+01 0.00000000000000E+00 -2.71081916771123E-01 1.69523885868565E+01 0.00000000000000E+00 -7.31253231247083E-01 7.37814109166350E+00 -2.13504594271805E+00 3.35668988103723E+00 6.35450856893512E+00 0.00000000000000E+00 2.59761499268886E+00 7.37814109166350E+00 2.13504594271805E+00 3.35668988103723E+00 Reduced coordinates (xred) 1.57481328626891E-01 1.57481328626891E-01 1.25401772318295E-02 6.85402862025961E-01 1.43824069307079E-01 9.33371968256551E-03 8.28708080128882E-01 3.30393324648858E-01 -4.23685341995975E-03 1.43824069307079E-01 6.85402862025961E-01 9.33371968256551E-03 3.30393324648858E-01 8.28708080128882E-01 -4.23685341995975E-03 6.62590071820463E-01 6.62590071820463E-01 -9.04620320912193E-03 8.27595946724064E-01 8.27595946724064E-01 -2.44024588802554E-02 5.40719457478554E-01 1.79665122019954E-01 1.12015213465913E-01 3.10219737362049E-01 3.10219737362049E-01 8.66843253980874E-02 1.79665122019954E-01 5.40719457478554E-01 1.12015213465913E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.80311E-03 9.21943E-04 (free atoms) 2.04670379983528E-04 -0.00000000000000E+00 -2.37520864347814E-04 1.36930829171712E-03 -3.16964945014577E-05 -2.61596570988698E-04 -6.64041161302971E-05 -1.54151440905649E-04 2.61575479067795E-04 1.36930829171712E-03 3.16964945014577E-05 -2.61596570988698E-04 -6.64041161302971E-05 1.54151440905649E-04 2.61575479067795E-04 -3.02088592150804E-04 -0.00000000000000E+00 2.21400017549381E-04 -1.51383483138036E-03 -0.00000000000000E+00 -1.37637202539349E-03 -3.38411632362999E-04 -4.15887459277100E-05 2.09782192518966E-03 -3.17732042900001E-04 -0.00000000000000E+00 -2.80310879434560E-03 -3.38411632362999E-04 4.15887459277100E-05 2.09782192518966E-03 Reduced forces (fred) -2.09622330041280E-03 -2.09622330041280E-03 7.11763926722456E-03 -1.42118166575164E-02 -1.38369507975191E-02 7.83910091836777E-03 -2.31446205164767E-04 1.59166115651092E-03 -7.83846886995869E-03 -1.38369507975191E-02 -1.42118166575164E-02 7.83910091836777E-03 1.59166115651092E-03 -2.31446205164767E-04 -7.83846886995869E-03 3.09397552155020E-03 3.09397552155020E-03 -6.63455592838401E-03 1.55046169688618E-02 1.55046169688618E-02 4.12448801125302E-02 3.22006477504030E-03 3.71192361475154E-03 -6.28641182801928E-02 3.25419492389834E-03 3.25419492389834E-03 8.39990090121967E-02 3.71192361475154E-03 3.22006477504030E-03 -6.28641182801928E-02 Scale of Primitive Cell (acell) [bohr] 1.18267292927320E+01 1.18267292927320E+01 2.99663748983409E+01 Real space primitive translations (rprimd) [bohr] 1.02419475675059E+01 -5.91336464636599E+00 0.00000000000000E+00 1.02419475675059E+01 5.91336464636599E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663748983409E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62978927309698E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264691018254E+01 1.18264691018254E+01 2.99663748983409E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.36993737361955E-06 0.00000000000000E+00 1.95085034025027E-07 0.00000000000000E+00 -3.23511042307378E-05 0.00000000000000E+00 1.95085034025027E-07 0.00000000000000E+00 -1.12271365184766E-06 Total energy (etotal) [Ha]= -7.66758978790090E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.67900E-06 Relative = 4.79812E-08 --- Iteration: (183/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675978229178 -7.668E+01 7.572E-07 3.676E-02 9.335E-03 1.004E-02 ETOT 2 -76.675916330890 6.190E-05 4.700E-08 9.529E-03 9.522E-03 2.307E-03 ETOT 3 -76.675902235587 1.410E-05 6.343E-07 5.843E-04 2.183E-03 2.699E-03 ETOT 4 -76.675901256986 9.786E-07 2.927E-07 2.468E-04 9.018E-04 2.574E-03 ETOT 5 -76.675901027099 2.299E-07 3.400E-08 4.500E-05 1.809E-04 2.487E-03 ETOT 6 -76.675900978824 4.827E-08 6.850E-08 8.161E-06 1.193E-04 2.473E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.193E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.00599673E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.66681984E-05 sigma(3 1)= 1.77383375E-07 sigma(3 3)= -5.93255536E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87549992 2 1.90363 0.88619635 3 1.20000 2.59020365 4 1.90363 0.88619635 5 1.20000 2.59020365 6 1.90363 0.90047620 7 1.20000 2.58642978 8 1.41465 4.66682791 9 1.50737 2.63780392 10 1.41465 4.66682791 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634071777512630 Compensation charge over fine fft grid = 1.633984005065754 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04137 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04137 38.78710 0.00000 -0.00014 0.00003 0.00000 0.01921 -0.04158 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01266 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01293 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01277 0.00000 0.00000 -0.01266 0.00000 0.00000 19.62677 0.00000 0.00000 -0.00090 0.01921 0.00000 -0.01293 0.00018 0.00000 19.53869 0.03828 0.00222 -0.04158 0.00000 0.00018 -0.01277 0.00000 0.03828 19.57938 Atom # 10 0.64691 -1.86371 0.00204 0.00189 0.00086 -0.01451 -0.01345 -0.00609 -1.86371 5.43891 -0.00554 -0.00512 -0.00233 0.03959 0.03662 0.01669 0.00204 -0.00554 -0.36423 -0.00076 -0.00156 1.26520 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36304 0.00033 0.00408 1.25890 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36235 0.00840 -0.00187 1.25520 -0.01451 0.03959 1.26520 0.00408 0.00840 -1.85345 -0.02107 -0.04325 -0.01345 0.03662 0.00408 1.25890 -0.00187 -0.02107 -1.82148 0.01012 -0.00609 0.01669 0.00840 -0.00187 1.25520 -0.04325 0.01012 -1.80250 Augmentation waves occupancies Rhoij: Atom # 1 1.18206 -0.00147 0.00000 0.03088 -0.04670 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17649 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03088 -0.00000 0.00000 0.63852 0.23436 0.00000 -0.00060 -0.00036 -0.04670 0.00025 0.00000 0.23436 0.88267 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 0.03319 0.00183 -0.00292 0.01051 -0.00985 -0.00907 -0.00345 0.03319 0.00235 -0.02884 -0.02525 -0.01164 -0.00151 -0.00106 -0.00068 0.00183 -0.02884 1.87919 -0.02224 -0.01458 0.05189 0.00551 0.01365 -0.00292 -0.02525 -0.02224 1.80342 0.06906 0.00545 0.03534 0.00038 0.01051 -0.01164 -0.01458 0.06906 1.82303 0.01374 0.00037 0.03179 -0.00985 -0.00151 0.05189 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22697055970585E+00 0.00000000000000E+00 3.72068559654230E-01 8.49398541547047E+00 -3.19963418703763E+00 2.77140037439630E-01 1.18721661289611E+01 -2.94649312070922E+00 -1.27761643349491E-01 8.49398541547047E+00 3.19963418703763E+00 2.77140037439630E-01 1.18721661289611E+01 2.94649312070922E+00 -1.27761643349491E-01 1.35738944627450E+01 0.00000000000000E+00 -2.64067614335414E-01 1.69535907380887E+01 0.00000000000000E+00 -7.30791399304023E-01 7.37604158315351E+00 -2.13686256220670E+00 3.35760834375498E+00 6.35202221155961E+00 0.00000000000000E+00 2.59879708472699E+00 7.37604158315351E+00 2.13686256220670E+00 3.35760834375498E+00 Reduced coordinates (xred) 1.57535774324426E-01 1.57535774324426E-01 1.24161084422763E-02 6.85203968070781E-01 1.44122822966630E-01 9.24829757651318E-03 8.28717604017795E-01 3.30444433211693E-01 -4.26346805563172E-03 1.44122822966630E-01 6.85203968070781E-01 9.24829757651318E-03 3.30444433211693E-01 8.28717604017795E-01 -4.26346805563172E-03 6.62656796900403E-01 6.62656796900403E-01 -8.81206447201198E-03 8.27648407411463E-01 8.27648407411463E-01 -2.43868637298294E-02 5.40766496231530E-01 1.79407673784558E-01 1.12045020255126E-01 3.10096023223469E-01 3.10096023223469E-01 8.67231202051262E-02 1.79407673784558E-01 5.40766496231530E-01 1.12045020255126E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.47291E-03 8.26730E-04 (free atoms) 8.94038572607774E-05 -0.00000000000000E+00 -1.60158243576158E-04 9.96232942420628E-04 -3.29293807605757E-04 -8.64802812680850E-05 4.40463764788536E-05 -1.52886676204975E-04 2.44647127626299E-04 9.96232942420628E-04 3.29293807605757E-04 -8.64802812680850E-05 4.40463764788536E-05 1.52886676204975E-04 2.44647127626299E-04 -2.37892420651691E-05 -0.00000000000000E+00 1.99382894126366E-05 -1.42423913849656E-03 -0.00000000000000E+00 -1.28476376581614E-03 -6.04778981781567E-04 6.72793107819121E-04 1.79078052106212E-03 4.87623849065121E-04 -0.00000000000000E+00 -2.47291101486100E-03 -6.04778981781567E-04 -6.72793107819121E-04 1.79078052106212E-03 Reduced forces (fred) -9.15676507580220E-04 -9.15676507580220E-04 4.79939807880796E-03 -1.21506913383825E-02 -8.25619331741615E-03 2.59152002735004E-03 -1.35520554042855E-03 4.52957395405519E-04 -7.33124270157981E-03 -8.25619331741615E-03 -1.21506913383825E-02 2.59152002735004E-03 4.52957395405519E-04 -1.35520554042855E-03 -7.33124270157981E-03 2.43650003027006E-04 2.43650003027006E-04 -5.97482750591121E-04 1.45870923275000E-02 1.45870923275000E-02 3.85000023208172E-02 1.01726621344600E-02 2.21566031297911E-03 -5.36636041982150E-02 -4.99425546956419E-03 -4.99425546956419E-03 7.41047360958555E-02 2.21566031297911E-03 1.01726621344600E-02 -5.36636041982150E-02 Scale of Primitive Cell (acell) [bohr] 1.18268182729662E+01 1.18268182729662E+01 2.99666003550156E+01 Real space primitive translations (rprimd) [bohr] 1.02420246243888E+01 -5.91340913648312E+00 0.00000000000000E+00 1.02420246243888E+01 5.91340913648312E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666003550156E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62987120156304E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265580801021E+01 1.18265580801021E+01 2.99666003550156E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.00599672797446E-06 0.00000000000000E+00 1.77383375114156E-07 0.00000000000000E+00 -3.66681983891095E-05 0.00000000000000E+00 1.77383375114156E-07 0.00000000000000E+00 -5.93255536302652E-06 Total energy (etotal) [Ha]= -7.66759009788243E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.09982E-06 Relative =-4.04275E-08 --- Iteration: (184/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675901674403 -7.668E+01 1.945E-08 9.820E-05 6.526E-04 2.212E-03 ETOT 2 -76.675901355816 3.186E-07 6.930E-09 8.326E-06 5.569E-04 2.448E-03 ETOT 3 -76.675901328011 2.781E-08 1.035E-09 1.552E-06 5.196E-05 2.452E-03 ETOT 4 -76.675901317993 1.002E-08 9.992E-10 3.261E-07 3.661E-05 2.468E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 3.661E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.47599639E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.32557004E-05 sigma(3 1)= 1.61965518E-07 sigma(3 3)= -2.76378281E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87556207 2 1.90363 0.88624074 3 1.20000 2.59017819 4 1.90363 0.88624074 5 1.20000 2.59017819 6 1.90363 0.90049108 7 1.20000 2.58652232 8 1.41465 4.66691388 9 1.50737 2.63799019 10 1.41465 4.66691388 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634067211779576 Compensation charge over fine fft grid = 1.634058179910504 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04145 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04145 38.78629 0.00000 -0.00014 0.00003 0.00000 0.01921 -0.04154 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01254 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01281 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01265 0.00000 0.00000 -0.01254 0.00000 0.00000 19.62265 0.00000 0.00000 -0.00090 0.01921 0.00000 -0.01281 0.00018 0.00000 19.53456 0.03828 0.00222 -0.04154 0.00000 0.00018 -0.01265 0.00000 0.03828 19.57528 Atom # 10 0.64694 -1.86379 0.00204 0.00189 0.00086 -0.01452 -0.01346 -0.00609 -1.86379 5.43920 -0.00554 -0.00512 -0.00233 0.03961 0.03663 0.01668 0.00204 -0.00554 -0.36427 -0.00076 -0.00156 1.26545 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36309 0.00033 0.00408 1.25915 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36240 0.00840 -0.00187 1.25545 -0.01452 0.03961 1.26545 0.00408 0.00840 -1.85479 -0.02108 -0.04325 -0.01346 0.03663 0.00408 1.25915 -0.00187 -0.02108 -1.82281 0.01012 -0.00609 0.01668 0.00840 -0.00187 1.25545 -0.04325 0.01012 -1.80383 Augmentation waves occupancies Rhoij: Atom # 1 1.18217 -0.00147 0.00000 0.03087 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17655 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03087 -0.00000 0.00000 0.63858 0.23440 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23440 0.88281 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00474 0.03320 0.00179 -0.00293 0.01051 -0.00985 -0.00907 -0.00345 0.03320 0.00235 -0.02884 -0.02525 -0.01164 -0.00151 -0.00106 -0.00068 0.00179 -0.02884 1.87928 -0.02224 -0.01454 0.05190 0.00551 0.01365 -0.00293 -0.02525 -0.02224 1.80347 0.06906 0.00545 0.03534 0.00038 0.01051 -0.01164 -0.01454 0.06906 1.82309 0.01374 0.00037 0.03179 -0.00985 -0.00151 0.05190 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22699151149145E+00 0.00000000000000E+00 3.72222231108157E-01 8.49387339639720E+00 -3.19979751025549E+00 2.77295638795373E-01 1.18721387426798E+01 -2.94651301898089E+00 -1.27697588807919E-01 8.49387339639720E+00 3.19979751025549E+00 2.77295638795373E-01 1.18721387426798E+01 2.94651301898089E+00 -1.27697588807919E-01 1.35739181984455E+01 0.00000000000000E+00 -2.64427188401831E-01 1.69535377285778E+01 0.00000000000000E+00 -7.30742971349275E-01 7.37605306359864E+00 -2.13675967089113E+00 3.35753115943071E+00 6.35221157590506E+00 0.00000000000000E+00 2.59866258086004E+00 7.37605306359864E+00 2.13675967089113E+00 3.35753115943071E+00 Reduced coordinates (xred) 1.57536920443843E-01 1.57536920443843E-01 1.24212462539067E-02 6.85212845269754E-01 1.44103657574010E-01 9.25349731088703E-03 8.28718598070368E-01 3.30441672381910E-01 -4.26133385932124E-03 1.44103657574010E-01 6.85212845269754E-01 9.25349731088703E-03 3.30441672381910E-01 8.28718598070368E-01 -4.26133385932124E-03 6.62658474224317E-01 6.62658474224317E-01 -8.82407053869101E-03 8.27646467267668E-01 8.27646467267668E-01 -2.43852667488939E-02 5.40758780045727E-01 1.79417074481174E-01 1.12042532259003E-01 3.10105510383976E-01 3.10105510383976E-01 8.67186996101159E-02 1.79417074481174E-01 5.40758780045727E-01 1.12042532259003E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.46765E-03 8.18569E-04 (free atoms) 5.17609918447396E-05 -0.00000000000000E+00 -1.57006268376882E-04 1.02500034021425E-03 -3.85794205813147E-04 -4.78992433019572E-05 3.55724741047102E-05 -1.27322427129148E-04 2.95356949635116E-04 1.02500034021425E-03 3.85794205813147E-04 -4.78992433019572E-05 3.55724741047102E-05 1.27322427129148E-04 2.95356949635116E-04 -8.13161501092532E-05 -0.00000000000000E+00 -6.72288362769235E-05 -1.42187225553521E-03 -0.00000000000000E+00 -1.27196974596326E-03 -5.42812599074895E-04 6.86412636326164E-04 1.73446898613871E-03 4.15906983311584E-04 -0.00000000000000E+00 -2.46764853432668E-03 -5.42812599074895E-04 -6.86412636326164E-04 1.73446898613871E-03 Reduced forces (fred) -5.30136938181721E-04 -5.30136938181721E-04 4.70494041568722E-03 -1.27794277050066E-02 -8.21671331278304E-03 1.43537635803970E-03 -1.11724288526297E-03 3.88575144042464E-04 -8.85083674529878E-03 -8.21671331278304E-03 -1.27794277050066E-02 1.43537635803970E-03 3.88575144042464E-04 -1.11724288526297E-03 -8.85083674529878E-03 8.32841360013965E-04 8.32841360013965E-04 2.01461809244229E-03 1.45628392573312E-02 1.45628392573312E-02 3.81165792116559E-02 9.61853123392611E-03 1.50046007687398E-03 -5.19760982603012E-02 -4.25972623095334E-03 -4.25972623095334E-03 7.39469795753352E-02 1.50046007687398E-03 9.61853123392611E-03 -5.19760982603012E-02 Scale of Primitive Cell (acell) [bohr] 1.18268090175348E+01 1.18268090175348E+01 2.99665769037536E+01 Real space primitive translations (rprimd) [bohr] 1.02420166091852E+01 -5.91340450876742E+00 0.00000000000000E+00 1.02420166091852E+01 5.91340450876742E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665769037536E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986267957594E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265488248743E+01 1.18265488248743E+01 2.99665769037536E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.47599638759036E-06 0.00000000000000E+00 1.61965517798934E-07 0.00000000000000E+00 -3.32557004407310E-05 0.00000000000000E+00 1.61965517798934E-07 0.00000000000000E+00 -2.76378280622516E-06 Total energy (etotal) [Ha]= -7.66759013179934E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.39169E-07 Relative =-4.42341E-09 --- Iteration: (185/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675901522157 -7.668E+01 1.353E-09 1.462E-04 5.494E-04 2.653E-03 ETOT 2 -76.675901297067 2.251E-07 4.960E-10 5.112E-05 6.457E-04 2.436E-03 ETOT 3 -76.675901221773 7.529E-08 3.037E-09 1.492E-06 1.453E-04 2.461E-03 ETOT 4 -76.675901221860 -8.764E-11 1.142E-09 1.838E-06 5.182E-05 2.456E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 5.182E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.51862638E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.42049093E-05 sigma(3 1)= 1.72225912E-07 sigma(3 3)= -3.62712445E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87555362 2 1.90363 0.88621751 3 1.20000 2.59011429 4 1.90363 0.88621751 5 1.20000 2.59011429 6 1.90363 0.90049992 7 1.20000 2.58651645 8 1.41465 4.66691545 9 1.50737 2.63780472 10 1.41465 4.66691545 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634035088899434 Compensation charge over fine fft grid = 1.634014144662220 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04143 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04143 38.78652 0.00000 -0.00014 0.00003 0.00000 0.01922 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01257 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01284 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01268 0.00000 0.00000 -0.01257 0.00000 0.00000 19.62373 0.00000 0.00000 -0.00090 0.01922 0.00000 -0.01284 0.00018 0.00000 19.53564 0.03828 0.00222 -0.04155 0.00000 0.00018 -0.01268 0.00000 0.03828 19.57635 Atom # 10 0.64694 -1.86378 0.00204 0.00189 0.00086 -0.01452 -0.01345 -0.00609 -1.86378 5.43914 -0.00554 -0.00512 -0.00233 0.03960 0.03662 0.01668 0.00204 -0.00554 -0.36426 -0.00076 -0.00156 1.26539 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36308 0.00033 0.00408 1.25909 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36239 0.00840 -0.00187 1.25540 -0.01452 0.03960 1.26539 0.00408 0.00840 -1.85450 -0.02107 -0.04325 -0.01345 0.03662 0.00408 1.25909 -0.00187 -0.02107 -1.82253 0.01012 -0.00609 0.01668 0.00840 -0.00187 1.25540 -0.04325 0.01012 -1.80355 Augmentation waves occupancies Rhoij: Atom # 1 1.18215 -0.00147 0.00000 0.03086 -0.04668 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17657 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03086 -0.00000 0.00000 0.63858 0.23437 0.00000 -0.00060 -0.00036 -0.04668 0.00025 0.00000 0.23437 0.88275 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00471 0.03319 0.00182 -0.00291 0.01051 -0.00985 -0.00907 -0.00345 0.03319 0.00235 -0.02884 -0.02525 -0.01164 -0.00151 -0.00106 -0.00068 0.00182 -0.02884 1.87920 -0.02225 -0.01458 0.05189 0.00551 0.01365 -0.00291 -0.02525 -0.02225 1.80343 0.06906 0.00545 0.03534 0.00038 0.01051 -0.01164 -0.01458 0.06906 1.82305 0.01374 0.00037 0.03179 -0.00985 -0.00151 0.05189 0.00545 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22699371162699E+00 0.00000000000000E+00 3.72054813996426E-01 8.49397048972603E+00 -3.19963585978458E+00 2.77142719471863E-01 1.18721691122388E+01 -2.94649510634777E+00 -1.27756162167143E-01 8.49397048972603E+00 3.19963585978458E+00 2.77142719471863E-01 1.18721691122388E+01 2.94649510634777E+00 -1.27756162167143E-01 1.35739218829007E+01 0.00000000000000E+00 -2.64058746290611E-01 1.69535936939728E+01 0.00000000000000E+00 -7.30774060500704E-01 7.37601409289459E+00 -2.13686284505846E+00 3.35760270109874E+00 6.35203724243834E+00 0.00000000000000E+00 2.59877861311988E+00 7.37601409289459E+00 2.13686284505846E+00 3.35760270109874E+00 Reduced coordinates (xred) 1.57536921551496E-01 1.57536921551496E-01 1.24156510816592E-02 6.85203454734170E-01 1.44121968417051E-01 9.24838807439236E-03 8.28718006902150E-01 3.30444446586413E-01 -4.26328560558379E-03 1.44121968417051E-01 6.85203454734170E-01 9.24838807439236E-03 3.30444446586413E-01 8.28718006902150E-01 -4.26328560558379E-03 6.62658206958367E-01 6.62658206958367E-01 -8.81176949113766E-03 8.27648640950327E-01 8.27648640950327E-01 -2.43862877548769E-02 5.40765236420541E-01 1.79406327179568E-01 1.12044844037629E-01 3.10096790442664E-01 3.10096790442664E-01 8.67225131490561E-02 1.79406327179568E-01 5.40765236420541E-01 1.12044844037629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.45635E-03 8.22565E-04 (free atoms) 4.22217356185915E-05 -0.00000000000000E+00 -1.55623116938904E-04 1.01282755795015E-03 -3.86405064471818E-04 -6.47176824710837E-05 4.48539307118914E-05 -1.33719779440779E-04 2.86099438530727E-04 1.01282755795015E-03 3.86405064471818E-04 -6.47176824710837E-05 4.48539307118914E-05 1.33719779440779E-04 2.86099438530727E-04 -7.15206573839732E-05 -0.00000000000000E+00 -5.24422653703380E-05 -1.42206712193148E-03 -0.00000000000000E+00 -1.27529766702695E-03 -5.63422707098610E-04 7.26850464049116E-04 1.74847466381984E-03 4.62848480569986E-04 -0.00000000000000E+00 -2.45634979042277E-03 -5.63422707098610E-04 -7.26850464049116E-04 1.74847466381984E-03 Reduced forces (fred) -4.32436009264769E-04 -4.32436009264769E-04 4.66349524849165E-03 -1.26583746625893E-02 -8.08843267805872E-03 1.93936871741091E-03 -1.25013469353583E-03 3.31344666896188E-04 -8.57342661185727E-03 -8.08843267805872E-03 -1.26583746625893E-02 1.93936871741091E-03 3.31344666896188E-04 -1.25013469353583E-03 -8.57342661185727E-03 7.32516255099178E-04 7.32516255099178E-04 1.57151623862362E-03 1.45648449099734E-02 1.45648449099734E-02 3.82163314009931E-02 1.00687523293953E-02 1.47242490632176E-03 -5.23958358322371E-02 -4.74050502423718E-03 -4.74050502423718E-03 7.36084445652585E-02 1.47242490632176E-03 1.00687523293953E-02 -5.23958358322371E-02 Scale of Primitive Cell (acell) [bohr] 1.18268169977981E+01 1.18268169977981E+01 2.99665971240153E+01 Real space primitive translations (rprimd) [bohr] 1.02420235200932E+01 -5.91340849889905E+00 0.00000000000000E+00 1.02420235200932E+01 5.91340849889905E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665971240153E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62987002744450E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265568049620E+01 1.18265568049620E+01 2.99665971240153E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.51862638191799E-06 0.00000000000000E+00 1.72225911641368E-07 0.00000000000000E+00 -3.42049092633777E-05 0.00000000000000E+00 1.72225911641368E-07 0.00000000000000E+00 -3.62712445440645E-06 Total energy (etotal) [Ha]= -7.66759012218603E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.61331E-08 Relative = 1.25376E-09 --- Iteration: (186/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675943026722 -7.668E+01 3.788E-07 2.428E-02 6.923E-03 8.437E-03 ETOT 2 -76.675905680989 3.735E-05 5.443E-08 6.833E-03 8.173E-03 2.174E-03 ETOT 3 -76.675895697129 9.984E-06 4.334E-07 3.375E-04 1.822E-03 2.319E-03 ETOT 4 -76.675895317588 3.795E-07 1.666E-07 1.910E-04 6.998E-04 2.242E-03 ETOT 5 -76.675895128660 1.889E-07 4.234E-08 3.957E-05 1.357E-04 2.169E-03 ETOT 6 -76.675895094100 3.456E-08 6.287E-08 5.270E-06 1.060E-04 2.159E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.060E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.15202570E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.48390022E-05 sigma(3 1)= 1.72234246E-07 sigma(3 3)= -4.82668130E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87545142 2 1.90363 0.88667714 3 1.20000 2.58916832 4 1.90363 0.88667714 5 1.20000 2.58916832 6 1.90363 0.89900893 7 1.20000 2.58482626 8 1.41465 4.66440262 9 1.50737 2.63812185 10 1.41465 4.66440262 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633432293842310 Compensation charge over fine fft grid = 1.633357864783827 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04143 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00223 0.04143 38.78668 0.00000 -0.00014 0.00003 0.00000 0.01939 -0.04174 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01258 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01284 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01269 0.00000 0.00000 -0.01258 0.00000 0.00000 19.62402 0.00000 0.00000 -0.00091 0.01939 0.00000 -0.01284 0.00018 0.00000 19.53587 0.03823 0.00223 -0.04174 0.00000 0.00018 -0.01269 0.00000 0.03823 19.57654 Atom # 10 0.64693 -1.86376 0.00204 0.00189 0.00085 -0.01451 -0.01342 -0.00608 -1.86376 5.43907 -0.00554 -0.00511 -0.00233 0.03959 0.03654 0.01665 0.00204 -0.00554 -0.36423 -0.00076 -0.00156 1.26522 0.00408 0.00839 0.00189 -0.00511 -0.00076 -0.36304 0.00033 0.00408 1.25893 -0.00188 0.00085 -0.00233 -0.00156 0.00033 -0.36236 0.00839 -0.00188 1.25524 -0.01451 0.03959 1.26522 0.00408 0.00839 -1.85361 -0.02107 -0.04320 -0.01342 0.03654 0.00408 1.25893 -0.00188 -0.02107 -1.82168 0.01017 -0.00608 0.01665 0.00839 -0.00188 1.25524 -0.04320 0.01017 -1.80277 Augmentation waves occupancies Rhoij: Atom # 1 1.18198 -0.00147 0.00000 0.03098 -0.04690 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17671 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03098 -0.00000 0.00000 0.63829 0.23401 0.00000 -0.00060 -0.00036 -0.04690 0.00025 0.00000 0.23401 0.88231 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00451 0.03311 0.00217 -0.00270 0.01060 -0.00983 -0.00904 -0.00344 0.03311 0.00234 -0.02885 -0.02521 -0.01162 -0.00150 -0.00106 -0.00068 0.00217 -0.02885 1.87806 -0.02239 -0.01495 0.05182 0.00551 0.01363 -0.00270 -0.02521 -0.02239 1.80270 0.06920 0.00544 0.03529 0.00037 0.01060 -0.01162 -0.01495 0.06920 1.82233 0.01372 0.00036 0.03175 -0.00983 -0.00150 0.05182 0.00544 0.01372 0.00191 0.00039 0.00070 -0.00904 -0.00106 0.00551 0.03529 0.00036 0.00039 0.00103 0.00010 -0.00344 -0.00068 0.01363 0.00037 0.03175 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22748909689781E+00 0.00000000000000E+00 3.69286023337742E-01 8.49495165748447E+00 -3.19744106761724E+00 2.74897518572710E-01 1.18727398171177E+01 -2.94630390163200E+00 -1.28428630738475E-01 8.49495165748447E+00 3.19744106761724E+00 2.74897518572710E-01 1.18727398171177E+01 2.94630390163200E+00 -1.28428630738475E-01 1.35745947601292E+01 0.00000000000000E+00 -2.58388920085871E-01 1.69544144315437E+01 0.00000000000000E+00 -7.30776426720548E-01 7.37472273617685E+00 -2.13830806675977E+00 3.35849773184081E+00 6.35006497260679E+00 0.00000000000000E+00 2.59997579585737E+00 7.37472273617685E+00 2.13830806675977E+00 3.35849773184081E+00 Reduced coordinates (xred) 1.57560219125507E-01 1.57560219125507E-01 1.23231858573023E-02 6.85061922334648E-01 1.44354633030542E-01 9.17341301591708E-03 8.28725038668860E-01 3.30486615370965E-01 -4.28570210073077E-03 1.44354633030542E-01 6.85061922334648E-01 9.17341301591708E-03 3.30486615370965E-01 8.28725038668860E-01 -4.28570210073077E-03 6.62687327743941E-01 6.62687327743941E-01 -8.62251611069943E-03 8.27684051836558E-01 8.27684051836558E-01 -2.43862295280433E-02 5.40821350574814E-01 1.79220078174698E-01 1.12074081159985E-01 3.09998763282209E-01 3.09998763282209E-01 8.67619756286702E-02 1.79220078174698E-01 5.40821350574814E-01 1.12074081159985E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.15918E-03 8.23171E-04 (free atoms) 2.31439335229740E-05 -0.00000000000000E+00 -4.26002653893575E-05 6.35716917027395E-04 -6.80876918120579E-04 1.69270421974939E-04 1.11488816989528E-04 -1.47019067958223E-04 3.00271416235208E-04 6.35716917027395E-04 6.80876918120579E-04 1.69270421974939E-04 1.11488816989528E-04 1.47019067958223E-04 3.00271416235208E-04 3.01011969369497E-04 -0.00000000000000E+00 -3.10183157829422E-04 -1.38311839184391E-03 -0.00000000000000E+00 -1.15983887369734E-03 -8.01802473321433E-04 1.37721554712431E-03 1.36635809496155E-03 1.16815596756046E-03 -0.00000000000000E+00 -2.15917756942728E-03 -8.01802473321433E-04 -1.37721554712431E-03 1.36635809496155E-03 Reduced forces (fred) -2.37042045001299E-04 -2.37042045001299E-04 1.27659217193793E-03 -1.05373902501234E-02 -2.48473824022246E-03 -5.07248707628523E-03 -2.01126620644383E-03 -2.72488812791762E-04 -8.99816317854082E-03 -2.48473824022246E-03 -1.05373902501234E-02 -5.07248707628523E-03 -2.72488812791762E-04 -2.01126620644383E-03 -8.99816317854082E-03 -3.08298901387638E-03 -3.08298901387638E-03 9.29518601663341E-03 1.41660107931152E-02 1.41660107931152E-02 3.47566197848436E-02 1.63562099254405E-02 6.80420518258031E-05 -4.09453329022618E-02 -1.19643482019223E-02 -1.19643482019223E-02 6.47035683407608E-02 6.80420518258031E-05 1.63562099254405E-02 -4.09453329022618E-02 Scale of Primitive Cell (acell) [bohr] 1.18268835315032E+01 1.18268835315032E+01 2.99667657060384E+01 Real space primitive translations (rprimd) [bohr] 1.02420811382818E+01 -5.91344176575161E+00 0.00000000000000E+00 1.02420811382818E+01 5.91344176575161E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99667657060384E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62993128908253E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18266233372034E+01 1.18266233372034E+01 2.99667657060384E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.15202570344981E-06 0.00000000000000E+00 1.72234246197786E-07 0.00000000000000E+00 -3.48390022341195E-05 0.00000000000000E+00 1.72234246197786E-07 0.00000000000000E+00 -4.82668130356106E-06 Total energy (etotal) [Ha]= -7.66758950940997E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.12776E-06 Relative = 7.99177E-08 --- Iteration: (187/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675978557644 -7.668E+01 2.604E-06 2.905E-02 9.402E-03 1.078E-02 ETOT 2 -76.675907156410 7.140E-05 1.195E-07 2.292E-03 8.815E-03 2.183E-03 ETOT 3 -76.675902501557 4.655E-06 3.171E-07 5.013E-04 1.185E-03 2.213E-03 ETOT 4 -76.675901146423 1.355E-06 2.279E-07 8.471E-05 6.141E-04 2.417E-03 ETOT 5 -76.675901057565 8.886E-08 9.010E-08 3.276E-05 1.430E-04 2.458E-03 ETOT 6 -76.675900971805 8.576E-08 9.582E-08 1.135E-05 6.623E-05 2.455E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 6.623E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.54769141E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.07296682E-05 sigma(3 1)= 2.54207678E-07 sigma(3 3)= -3.35123594E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87719872 2 1.90363 0.88663687 3 1.20000 2.58950486 4 1.90363 0.88663687 5 1.20000 2.58950486 6 1.90363 0.90108505 7 1.20000 2.58653946 8 1.41465 4.66641429 9 1.50737 2.63781394 10 1.41465 4.66641429 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634134073138333 Compensation charge over fine fft grid = 1.634160960871132 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04152 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04152 38.78563 0.00000 -0.00014 0.00003 0.00000 0.01909 -0.04146 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01244 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01270 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01255 0.00000 0.00000 -0.01244 0.00000 0.00000 19.61916 0.00000 0.00000 -0.00089 0.01909 0.00000 -0.01270 0.00018 0.00000 19.53106 0.03830 0.00222 -0.04146 0.00000 0.00018 -0.01255 0.00000 0.03830 19.57176 Atom # 10 0.64696 -1.86384 0.00204 0.00190 0.00086 -0.01451 -0.01346 -0.00610 -1.86384 5.43936 -0.00554 -0.00513 -0.00234 0.03958 0.03664 0.01671 0.00204 -0.00554 -0.36430 -0.00076 -0.00156 1.26560 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36312 0.00033 0.00408 1.25931 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36243 0.00841 -0.00187 1.25561 -0.01451 0.03958 1.26560 0.00408 0.00841 -1.85557 -0.02105 -0.04330 -0.01346 0.03664 0.00408 1.25931 -0.00187 -0.02105 -1.82365 0.01009 -0.00610 0.01671 0.00841 -0.00187 1.25561 -0.04330 0.01009 -1.80465 Augmentation waves occupancies Rhoij: Atom # 1 1.18220 -0.00147 0.00000 0.03069 -0.04660 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17669 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03069 -0.00000 0.00000 0.63865 0.23449 0.00000 -0.00060 -0.00036 -0.04660 0.00025 0.00000 0.23449 0.88279 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00475 0.03320 0.00176 -0.00295 0.01055 -0.00985 -0.00908 -0.00346 0.03320 0.00235 -0.02882 -0.02526 -0.01166 -0.00151 -0.00106 -0.00069 0.00176 -0.02882 1.87940 -0.02228 -0.01459 0.05189 0.00550 0.01366 -0.00295 -0.02526 -0.02228 1.80346 0.06896 0.00544 0.03534 0.00038 0.01055 -0.01166 -0.01459 0.06896 1.82329 0.01376 0.00038 0.03180 -0.00985 -0.00151 0.05189 0.00544 0.01376 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00550 0.03534 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22617818703843E+00 0.00000000000000E+00 3.73374236283744E-01 8.49407503802717E+00 -3.20030531497842E+00 2.77862635777872E-01 1.18718924768247E+01 -2.94649931455768E+00 -1.27689191531321E-01 8.49407503802717E+00 3.20030531497842E+00 2.77862635777872E-01 1.18718924768247E+01 2.94649931455768E+00 -1.27689191531321E-01 1.35729404741082E+01 0.00000000000000E+00 -2.66271571219056E-01 1.69532567799401E+01 0.00000000000000E+00 -7.31216025867751E-01 7.37721450574271E+00 -2.13635989701627E+00 3.35743676385368E+00 6.35225125318238E+00 0.00000000000000E+00 2.59888494867893E+00 7.37721450574271E+00 2.13635989701627E+00 3.35743676385368E+00 Reduced coordinates (xred) 1.57496883464244E-01 1.57496883464244E-01 1.24596630156543E-02 6.85264182685245E-01 1.44070261255543E-01 9.27239876241164E-03 8.28703671716067E-01 3.30430112917770E-01 -4.26104466407947E-03 1.44070261255543E-01 6.85264182685245E-01 9.27239876241164E-03 3.30430112917770E-01 8.28703671716067E-01 -4.26104466407947E-03 6.62609347712469E-01 6.62609347712469E-01 -8.88559982354273E-03 8.27631008769765E-01 8.27631008769765E-01 -2.44010014312678E-02 5.40780538684864E-01 1.79507198656934E-01 1.12039146274130E-01 3.10106794279849E-01 3.10106794279849E-01 8.67259374918081E-02 1.79507198656934E-01 5.40780538684864E-01 1.12039146274130E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.45516E-03 8.02331E-04 (free atoms) 1.49713648455085E-04 -0.00000000000000E+00 -1.26213854008807E-04 9.22536479847142E-04 -4.13090369944394E-04 -4.68610915118088E-05 4.94319394880472E-05 -1.62033520043080E-04 2.78927714769976E-04 9.22536479847142E-04 4.13090369944394E-04 -4.68610915118088E-05 4.94319394880472E-05 1.62033520043080E-04 2.78927714769976E-04 8.13766278699800E-05 -0.00000000000000E+00 -3.23498031530041E-05 -1.44404181206326E-03 -0.00000000000000E+00 -1.22513059275491E-03 -5.83312418195369E-04 6.42860322521315E-04 1.68736073444533E-03 4.35639533458559E-04 -0.00000000000000E+00 -2.45516046549028E-03 -5.83312418195369E-04 -6.42860322521315E-04 1.68736073444533E-03 Reduced forces (fred) -1.53337290339903E-03 -1.53337290339903E-03 3.78220512784000E-03 -1.18914294488136E-02 -7.00587824747340E-03 1.40426945998952E-03 -1.46445557741471E-03 4.51887954414433E-04 -8.35852641839212E-03 -7.00587824747340E-03 -1.18914294488136E-02 1.40426945998952E-03 4.51887954414433E-04 -1.46445557741471E-03 -8.35852641839212E-03 -8.33462529525151E-04 -8.33462529525151E-04 9.69414905604334E-04 1.47899313712694E-02 1.47899313712694E-02 3.67130474430166E-02 9.77580919316878E-03 2.17280692175120E-03 -5.05645317025950E-02 -4.46183673397791E-03 -4.46183673397791E-03 7.35729098455344E-02 2.17280692175120E-03 9.77580919316878E-03 -5.05645317025950E-02 Scale of Primitive Cell (acell) [bohr] 1.18268339249783E+01 1.18268339249783E+01 2.99666400138300E+01 Real space primitive translations (rprimd) [bohr] 1.02420381790312E+01 -5.91341696248915E+00 0.00000000000000E+00 1.02420381790312E+01 5.91341696248915E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666400138300E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62988561326577E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265737317698E+01 1.18265737317698E+01 2.99666400138300E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.54769141431682E-07 0.00000000000000E+00 2.54207678158067E-07 0.00000000000000E+00 -3.07296682344774E-05 0.00000000000000E+00 2.54207678158067E-07 0.00000000000000E+00 -3.35123594230878E-07 Total energy (etotal) [Ha]= -7.66759009718047E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.87770E-06 Relative =-7.66565E-08 --- Iteration: (188/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675902958432 -7.668E+01 4.568E-08 8.442E-04 1.214E-03 2.103E-03 ETOT 2 -76.675901555133 1.403E-06 1.930E-08 2.186E-04 1.329E-03 2.592E-03 ETOT 3 -76.675901183557 3.716E-07 3.236E-08 9.441E-06 2.912E-04 2.561E-03 ETOT 4 -76.675901191994 -8.437E-09 1.023E-08 9.032E-06 1.000E-04 2.577E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.000E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.23391521E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.33951280E-05 sigma(3 1)= 1.80126920E-07 sigma(3 3)= -2.63058999E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87665480 2 1.90363 0.88608231 3 1.20000 2.59079093 4 1.90363 0.88608231 5 1.20000 2.59079093 6 1.90363 0.90039579 7 1.20000 2.58647642 8 1.41465 4.66643478 9 1.50737 2.63937927 10 1.41465 4.66643478 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634293448490693 Compensation charge over fine fft grid = 1.634297936721441 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04145 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04145 38.78632 0.00000 -0.00014 0.00003 0.00000 0.01912 -0.04147 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01256 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01282 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01266 0.00000 0.00000 -0.01256 0.00000 0.00000 19.62302 0.00000 0.00000 -0.00089 0.01912 0.00000 -0.01282 0.00018 0.00000 19.53495 0.03831 0.00222 -0.04147 0.00000 0.00018 -0.01266 0.00000 0.03831 19.57566 Atom # 10 0.64694 -1.86378 0.00204 0.00190 0.00086 -0.01452 -0.01347 -0.00610 -1.86378 5.43917 -0.00554 -0.00513 -0.00234 0.03960 0.03666 0.01670 0.00204 -0.00554 -0.36428 -0.00076 -0.00156 1.26546 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36309 0.00033 0.00408 1.25916 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36240 0.00841 -0.00186 1.25546 -0.01452 0.03960 1.26546 0.00408 0.00841 -1.85484 -0.02107 -0.04329 -0.01347 0.03666 0.00408 1.25916 -0.00186 -0.02107 -1.82286 0.01009 -0.00610 0.01670 0.00841 -0.00186 1.25546 -0.04329 0.01009 -1.80385 Augmentation waves occupancies Rhoij: Atom # 1 1.18216 -0.00147 0.00000 0.03079 -0.04657 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17647 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03079 -0.00000 0.00000 0.63866 0.23453 0.00000 -0.00060 -0.00036 -0.04657 0.00025 0.00000 0.23453 0.88288 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00480 0.03323 0.00167 -0.00300 0.01049 -0.00986 -0.00908 -0.00346 0.03323 0.00235 -0.02883 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00167 -0.02883 1.87969 -0.02219 -0.01444 0.05192 0.00551 0.01366 -0.00300 -0.02527 -0.02219 1.80370 0.06898 0.00545 0.03536 0.00038 0.01049 -0.01165 -0.01444 0.06898 1.82339 0.01375 0.00038 0.03181 -0.00986 -0.00151 0.05192 0.00545 0.01375 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03536 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03181 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22655612331691E+00 0.00000000000000E+00 3.73545162981020E-01 8.49357296765314E+00 -3.20078494386299E+00 2.78181827204669E-01 1.18718636316143E+01 -2.94658298040916E+00 -1.27476729867126E-01 8.49357296765314E+00 3.20078494386299E+00 2.78181827204669E-01 1.18718636316143E+01 2.94658298040916E+00 -1.27476729867126E-01 1.35733145742816E+01 0.00000000000000E+00 -2.66847378638213E-01 1.69531472665733E+01 0.00000000000000E+00 -7.30986496508684E-01 7.37692040747360E+00 -2.13615035342097E+00 3.35722760168946E+00 6.35291163904442E+00 0.00000000000000E+00 2.59838267290594E+00 7.37692040747360E+00 2.13615035342097E+00 3.35722760168946E+00 Reduced coordinates (xred) 1.57515905697920E-01 1.57515905697920E-01 1.24654121805099E-02 6.85282715162854E-01 1.44005719613178E-01 9.28308403075151E-03 8.28712347074123E-01 3.30422830363016E-01 -4.25397017200297E-03 1.44005719613178E-01 6.85282715162854E-01 9.28308403075151E-03 3.30422830363016E-01 8.28712347074123E-01 -4.25397017200297E-03 6.62630016890225E-01 6.62630016890225E-01 -8.90484710729055E-03 8.27628667862541E-01 8.27628667862541E-01 -2.43934305149351E-02 5.40750427257203E-01 1.79511210745950E-01 1.12032573263357E-01 3.10140159475741E-01 3.10140159475741E-01 8.67094911950803E-02 1.79511210745950E-01 5.40750427257203E-01 1.12032573263357E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57693E-03 8.43949E-04 (free atoms) 1.34663533148506E-04 5.42101086242752E-21 -2.16952573876945E-04 1.08232407012026E-03 -2.87156720652523E-04 -1.72418668684882E-04 8.83025436544924E-06 -1.44497482552450E-04 3.03523229426987E-04 1.08232407012026E-03 2.87156720652523E-04 -1.72418668684882E-04 8.83025436544924E-06 1.44497482552450E-04 3.03523229426987E-04 -6.52082901224745E-05 5.42101086242752E-21 2.21367550334732E-05 -1.46637165833609E-03 5.42101086242752E-21 -1.27981370842860E-03 -4.91774189597131E-04 4.31767766753270E-04 1.89467692276295E-03 1.98156145532912E-04 5.42101086242752E-21 -2.57693343973804E-03 -4.91774189597131E-04 -4.31767766753270E-04 1.89467692276295E-03 Reduced forces (fred) -1.37922403944740E-03 -1.37922403944740E-03 6.50131607318420E-03 -1.27832354512316E-02 -9.38709293806138E-03 5.16678941395664E-03 -9.44910235447083E-04 7.64031287590693E-04 -9.09553832340196E-03 -9.38709293806138E-03 -1.27832354512316E-02 5.16678941395664E-03 7.64031287590693E-04 -9.44910235447083E-04 -9.09553832340196E-03 6.67863371808281E-04 6.67863371808281E-04 -6.63361760293708E-04 1.50185799722865E-02 1.50185799722865E-02 3.83515774189786E-02 7.58996529961361E-03 2.48353817105710E-03 -5.67768951127385E-02 -2.02951543816866E-03 -2.02951543816866E-03 7.72217563124985E-02 2.48353817105710E-03 7.58996529961361E-03 -5.67768951127385E-02 Scale of Primitive Cell (acell) [bohr] 1.18267909782958E+01 1.18267909782958E+01 2.99665311962223E+01 Real space primitive translations (rprimd) [bohr] 1.02420009872042E+01 -5.91339548914791E+00 0.00000000000000E+00 1.02420009872042E+01 5.91339548914791E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665311962223E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62984606989015E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265307860322E+01 1.18265307860322E+01 2.99665311962223E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.23391520877851E-06 0.00000000000000E+00 1.80126919703571E-07 0.00000000000000E+00 -3.33951279754919E-05 0.00000000000000E+00 1.80126919703571E-07 0.00000000000000E+00 -2.63058998593500E-06 Total energy (etotal) [Ha]= -7.66759011919941E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.20189E-07 Relative =-2.87169E-09 --- Iteration: (189/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675902513793 -7.668E+01 9.311E-09 5.545E-04 1.010E-03 2.951E-03 ETOT 2 -76.675901663116 8.507E-07 9.190E-10 1.823E-04 1.176E-03 2.528E-03 ETOT 3 -76.675901383073 2.800E-07 9.874E-09 5.941E-06 2.430E-04 2.569E-03 ETOT 4 -76.675901390706 -7.632E-09 5.795E-10 7.691E-06 9.758E-05 2.561E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 9.758E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.74318273E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.47793364E-05 sigma(3 1)= 1.88689724E-07 sigma(3 3)= -3.90593094E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87692142 2 1.90363 0.88614043 3 1.20000 2.58997249 4 1.90363 0.88614043 5 1.20000 2.58997249 6 1.90363 0.90129870 7 1.20000 2.58671917 8 1.41465 4.66603061 9 1.50737 2.63964617 10 1.41465 4.66603061 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634248704058195 Compensation charge over fine fft grid = 1.634209680758233 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04142 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04142 38.78664 0.00000 -0.00014 0.00003 0.00000 0.01913 -0.04149 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01260 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01286 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01270 0.00000 0.00000 -0.01260 0.00000 0.00000 19.62444 0.00000 0.00000 -0.00089 0.01913 0.00000 -0.01286 0.00018 0.00000 19.53638 0.03830 0.00222 -0.04149 0.00000 0.00018 -0.01270 0.00000 0.03830 19.57709 Atom # 10 0.64693 -1.86376 0.00204 0.00190 0.00086 -0.01452 -0.01346 -0.00609 -1.86376 5.43910 -0.00554 -0.00513 -0.00234 0.03960 0.03665 0.01670 0.00204 -0.00554 -0.36426 -0.00076 -0.00156 1.26539 0.00408 0.00840 0.00190 -0.00513 -0.00076 -0.36307 0.00033 0.00408 1.25909 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36238 0.00840 -0.00187 1.25539 -0.01452 0.03960 1.26539 0.00408 0.00840 -1.85447 -0.02106 -0.04327 -0.01346 0.03665 0.00408 1.25909 -0.00187 -0.02106 -1.82249 0.01010 -0.00609 0.01670 0.00840 -0.00187 1.25539 -0.04327 0.01010 -1.80349 Augmentation waves occupancies Rhoij: Atom # 1 1.18219 -0.00147 0.00000 0.03079 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17654 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03079 -0.00000 0.00000 0.63868 0.23447 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23447 0.88285 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00476 0.03321 0.00170 -0.00298 0.01050 -0.00985 -0.00908 -0.00346 0.03321 0.00235 -0.02884 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00170 -0.02884 1.87955 -0.02220 -0.01448 0.05191 0.00551 0.01366 -0.00298 -0.02527 -0.02220 1.80363 0.06900 0.00545 0.03535 0.00038 0.01050 -0.01165 -0.01448 0.06900 1.82330 0.01375 0.00038 0.03180 -0.00985 -0.00151 0.05191 0.00545 0.01375 0.00191 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03535 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00038 0.03180 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22669587638489E+00 0.00000000000000E+00 3.73131659595311E-01 8.49364509005198E+00 -3.20051326519640E+00 2.77861658176278E-01 1.18719402184554E+01 -2.94656377820553E+00 -1.27551841816853E-01 8.49364509005198E+00 3.20051326519640E+00 2.77861658176278E-01 1.18719402184554E+01 2.94656377820553E+00 -1.27551841816853E-01 1.35734848978010E+01 0.00000000000000E+00 -2.66026604494184E-01 1.69532490637799E+01 0.00000000000000E+00 -7.30982442203383E-01 7.37669346446300E+00 -2.13636000178491E+00 3.35735029860768E+00 6.35269578308171E+00 0.00000000000000E+00 2.59852023552592E+00 7.37669346446300E+00 2.13636000178491E+00 3.35735029860768E+00 Reduced coordinates (xred) 1.57522663070562E-01 1.57522663070562E-01 1.24516081881546E-02 6.85262981090307E-01 1.44032152394779E-01 9.27239597378146E-03 8.28714119438747E-01 3.30428056129917E-01 -4.25647493890890E-03 1.44032152394779E-01 6.85262981090307E-01 9.27239597378146E-03 3.30428056129917E-01 8.28714119438747E-01 -4.25647493890890E-03 6.62638057679355E-01 6.62638057679355E-01 -8.87745373946387E-03 8.27633295027823E-01 8.27633295027823E-01 -2.43932851278517E-02 5.40756851047950E-01 1.79482330885299E-01 1.12036621373771E-01 3.10129493378010E-01 3.10129493378010E-01 8.67140458594488E-02 1.79482330885299E-01 5.40756851047950E-01 1.12036621373771E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.56115E-03 8.47704E-04 (free atoms) 7.82650817073333E-05 -0.00000000000000E+00 -1.85189926599950E-04 1.14232648015131E-03 -2.31761911368262E-04 -1.35615489924704E-04 1.77258560864106E-05 -1.46292497321678E-04 2.58888747310375E-04 1.14232648015131E-03 2.31761911368262E-04 -1.35615489924704E-04 1.77258560864106E-05 1.46292497321678E-04 2.58888747310375E-04 -1.68120199450760E-04 -0.00000000000000E+00 7.26671814829986E-05 -1.46099406203889E-03 -0.00000000000000E+00 -1.32176967687879E-03 -5.11361546942595E-04 4.98611418953239E-04 1.87444622450195E-03 2.53467601192071E-04 -0.00000000000000E+00 -2.56114654177949E-03 -5.11361546942595E-04 -4.98611418953239E-04 1.87444622450195E-03 Reduced forces (fred) -8.01591375765579E-04 -8.01591375765579E-04 5.54950200876937E-03 -1.30702141864131E-02 -1.03292133698515E-02 4.06392749095452E-03 -1.04663406233520E-03 6.83537441033213E-04 -7.75800093247133E-03 -1.03292133698515E-02 -1.30702141864131E-02 4.06392749095452E-03 6.83537441033213E-04 -1.04663406233520E-03 -7.75800093247133E-03 1.72188796116840E-03 1.72188796116840E-03 -2.17758426181923E-03 1.49635088167980E-02 1.49635088167980E-02 3.96088686444311E-02 8.18585537114729E-03 2.28887989994415E-03 -5.61706745025866E-02 -2.59601649572565E-03 -2.59601649572565E-03 7.67487094968256E-02 2.28887989994415E-03 8.18585537114729E-03 -5.61706745025866E-02 Scale of Primitive Cell (acell) [bohr] 1.18267958715887E+01 1.18267958715887E+01 2.99665435947684E+01 Real space primitive translations (rprimd) [bohr] 1.02420052247958E+01 -5.91339793579434E+00 0.00000000000000E+00 1.02420052247958E+01 5.91339793579434E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665435947684E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62985057539986E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265356792174E+01 1.18265356792174E+01 2.99665435947684E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.74318272720785E-06 0.00000000000000E+00 1.88689724346895E-07 0.00000000000000E+00 -3.47793364328765E-05 0.00000000000000E+00 1.88689724346895E-07 0.00000000000000E+00 -3.90593093964086E-06 Total energy (etotal) [Ha]= -7.66759013907056E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.98712E-07 Relative =-2.59158E-09 --- Iteration: (190/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -160.36958748418 -1.604E+02 9.018E-01 4.826E+03 8.074E+03 8.074E+03 ETOT 2 -103.83281069597 5.654E+01 1.522E+00 2.775E+03 8.076E+03 1.046E+01 ETOT 3 -94.244606057684 9.588E+00 5.282E-01 1.749E+03 8.082E-01 1.044E+01 ETOT 4 -79.870155533409 1.437E+01 7.015E-02 3.447E+02 2.140E+03 2.140E+03 ETOT 5 -73.071603088772 6.799E+00 1.591E-01 1.644E+02 2.142E+03 1.026E+01 ETOT 6 -70.450644087185 2.621E+00 9.003E-02 1.492E+02 8.355E+03 8.356E+03 ETOT 7 -70.338912227252 1.117E-01 5.058E-02 1.518E+02 2.481E+03 5.875E+03 ETOT 8 -69.961143331026 3.778E-01 3.802E-02 8.625E+01 6.291E+02 5.515E+03 ETOT 9 -69.557270935382 4.039E-01 9.602E-03 4.234E+01 3.880E+03 1.635E+03 ETOT 10 -68.988649804911 5.686E-01 7.376E-02 1.396E+02 7.159E+03 6.969E+03 ETOT 11 -68.897259568051 9.139E-02 2.389E-02 5.073E+01 4.235E+03 2.734E+03 ETOT 12 -68.931137198155 -3.388E-02 2.578E-02 6.747E+01 2.154E+03 5.804E+02 ETOT 13 -68.902356826934 2.878E-02 2.878E-03 6.595E+01 1.033E+02 5.312E+02 ETOT 14 -68.855722490828 4.663E-02 1.062E-02 3.634E+01 5.819E+01 5.893E+02 ETOT 15 -69.009286563894 -1.536E-01 2.679E-02 1.319E+02 1.314E+03 1.301E+03 ETOT 16 -68.899590814320 1.097E-01 7.536E-03 1.394E+02 1.187E+03 1.140E+02 ETOT 17 -68.755656271993 1.439E-01 2.862E-02 1.771E+01 4.730E+02 5.870E+02 ETOT 18 -68.717075785320 3.858E-02 4.022E-02 4.452E+01 5.875E+02 9.625E+00 ETOT 19 -68.770399293632 -5.332E-02 5.240E-02 7.660E+01 9.212E-02 9.677E+00 ETOT 20 -68.689221334869 8.118E-02 7.007E-03 1.527E+01 2.460E-01 9.431E+00 ETOT 21 -68.685378910580 3.842E-03 1.210E-03 2.617E+01 1.868E-02 9.420E+00 ETOT 22 -68.667957464309 1.742E-02 2.744E-02 1.370E+01 3.495E-02 9.452E+00 ETOT 23 -68.667557810567 3.997E-04 1.755E-03 1.117E+01 1.106E-02 9.441E+00 ETOT 24 -68.660049792426 7.508E-03 1.075E-03 9.795E+00 1.757E-02 9.433E+00 ETOT 25 -68.661791253798 -1.741E-03 9.554E-04 1.577E+01 2.737E-02 9.460E+00 ETOT 26 -68.664939763899 -3.149E-03 1.895E-02 1.565E+01 2.514E-02 9.441E+00 ETOT 27 -68.702309032439 -3.737E-02 2.922E-03 4.456E+01 7.621E-02 9.405E+00 ETOT 28 -68.668450717449 3.386E-02 3.432E-03 2.398E+01 6.182E-02 9.425E+00 ETOT 29 -68.657737836238 1.071E-02 1.429E-03 2.575E+01 3.588E-02 9.414E+00 ETOT 30 -68.647655527543 1.008E-02 8.342E-04 1.199E+01 8.977E-02 9.478E+00 ETOT 31 -68.644754649416 2.901E-03 4.434E-04 3.428E+00 6.648E-03 9.484E+00 ETOT 32 -68.643523841663 1.231E-03 1.984E-04 3.597E+00 4.423E-03 9.489E+00 ETOT 33 -68.642881372000 6.425E-04 1.771E-04 3.120E+00 1.730E-02 9.478E+00 ETOT 34 -68.641904679242 9.767E-04 7.081E-05 9.311E-01 2.083E-02 9.476E+00 ETOT 35 -68.641440311364 4.644E-04 5.189E-05 1.150E+00 2.161E-02 9.483E+00 ETOT 36 -68.641727922853 -2.876E-04 8.660E-05 8.813E-01 2.346E-02 9.473E+00 ETOT 37 -68.642130816514 -4.029E-04 2.471E-05 5.275E-01 2.114E-02 9.483E+00 ETOT 38 -68.642102810757 2.801E-05 2.376E-05 1.094E+00 2.376E-02 9.473E+00 ETOT 39 -68.641912744809 1.901E-04 2.006E-05 8.642E-01 2.490E-03 9.472E+00 ETOT 40 -68.642315266865 -4.025E-04 1.244E-05 1.542E+00 7.326E-03 9.470E+00 ETOT 41 -68.642114532119 2.007E-04 1.923E-05 8.551E-01 4.969E-03 9.472E+00 ETOT 42 -68.642114257012 2.751E-07 1.119E-05 4.586E-01 4.049E-03 9.475E+00 ETOT 43 -68.642154861491 -4.060E-05 1.800E-05 3.150E-02 8.945E-03 9.480E+00 ETOT 44 -68.642345205331 -1.903E-04 9.948E-06 3.119E-01 8.888E-03 9.475E+00 ETOT 45 -68.642464271973 -1.191E-04 1.854E-05 3.299E-01 6.964E-04 9.475E+00 ETOT 46 -68.642792288100 -3.280E-04 1.001E-05 3.528E-01 1.940E-03 9.475E+00 ETOT 47 -68.642831589740 -3.930E-05 1.623E-05 2.672E-01 1.495E-03 9.476E+00 ETOT 48 -68.642855114639 -2.352E-05 1.182E-05 3.001E-01 1.065E-03 9.475E+00 ETOT 49 -68.642760429833 9.468E-05 2.006E-05 3.569E-01 1.974E-03 9.476E+00 ETOT 50 -68.642767822526 -7.393E-06 1.127E-05 1.193E-01 7.671E-03 9.480E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.37152524E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.96332470E-03 sigma(3 1)= 8.28078953E-05 sigma(3 3)= -3.95005070E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; maximum force difference= 7.671E-03 exceeds toldff= 5.000E-04 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.69463898 2 1.90363 1.75437953 3 1.20000 2.26510738 4 1.90363 1.75437953 5 1.20000 2.26510738 6 1.90363 0.65441573 7 1.20000 2.34381467 8 1.41465 5.48152300 9 1.50737 5.87094059 10 1.41465 5.48152300 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.972942896861442 Compensation charge over fine fft grid = 1.975112317928656 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.34049 0.07126 0.00000 -0.00024 -0.00003 0.00000 0.00527 0.00060 0.07126 38.50074 0.00000 0.00258 0.00028 0.00000 -0.13773 -0.01602 0.00000 0.00000 0.07277 0.00000 0.00000 0.02682 0.00000 0.00000 -0.00024 0.00258 0.00000 0.07282 0.00002 0.00000 0.02590 -0.00034 -0.00003 0.00028 0.00000 0.00002 0.07278 0.00000 -0.00034 0.02668 0.00000 0.00000 0.02682 0.00000 0.00000 18.38853 0.00000 0.00000 0.00527 -0.13773 0.00000 0.02590 -0.00034 0.00000 18.46763 0.02698 0.00060 -0.01602 0.00000 -0.00034 0.02668 0.00000 0.02698 18.39341 Atom # 10 0.65294 -1.88236 0.01211 -0.00095 0.00558 -0.08361 0.00659 -0.03867 -1.88236 5.49763 -0.03097 0.00245 -0.01451 0.21716 -0.01718 0.10187 0.01211 -0.03097 -0.39554 0.00144 -0.00780 1.42563 -0.00742 0.04027 -0.00095 0.00245 0.00144 -0.37792 0.00051 -0.00742 1.33517 -0.00260 0.00558 -0.01451 -0.00780 0.00051 -0.38139 0.04027 -0.00260 1.35314 -0.08361 0.21716 1.42563 -0.00742 0.04027 -2.64589 0.03680 -0.19988 0.00659 -0.01718 -0.00742 1.33517 -0.00260 0.03680 -2.19939 0.01265 -0.03867 0.10187 0.04027 -0.00260 1.35314 -0.19988 0.01265 -2.28890 Augmentation waves occupancies Rhoij: Atom # 1 2.07612 0.00023 0.00000 -0.25524 -0.03302 0.00000 0.00014 -0.00005 0.00023 0.00000 0.00000 -0.00051 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.09946 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.25524 -0.00051 0.00000 0.54612 0.14892 0.00000 -0.00038 -0.00011 -0.03302 -0.00018 0.00000 0.14892 0.14266 0.00000 -0.00011 -0.00010 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 -0.00038 -0.00011 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00011 -0.00010 0.00000 0.00000 0.00000 Atom # 10 2.16605 0.04744 -0.21356 0.01730 -0.06171 -0.01642 0.00125 -0.00733 0.04744 0.00396 -0.00137 0.00172 -0.02096 -0.00248 0.00018 -0.00056 -0.21356 -0.00137 2.27529 -0.01907 0.11818 0.02997 0.00003 -0.00039 0.01730 0.00172 -0.01907 2.02069 -0.01853 -0.00120 0.04160 0.00107 -0.06171 -0.02096 0.11818 -0.01853 2.03022 0.01136 0.00079 0.04257 -0.01642 -0.00248 0.02997 -0.00120 0.01136 0.00248 0.00002 -0.00021 0.00125 0.00018 0.00003 0.04160 0.00079 0.00002 0.00170 -0.00002 -0.00733 -0.00056 -0.00039 0.00107 0.04257 -0.00021 -0.00002 0.00169 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.07188134342771E+01 0.00000000000000E+00 -2.20899126711464E+01 1.25104758326382E+01 1.16327452598472E+01 -1.71616477673686E+01 1.60270390103523E+01 -1.88788018693608E+00 -4.24760260407182E+00 1.25104758326382E+01 -1.16327452598472E+01 -1.71616477673686E+01 1.60270390103523E+01 1.88788018693608E+00 -4.24760260407182E+00 2.27127586350086E+01 0.00000000000000E+00 4.43893758586534E+01 2.24837845730117E+01 0.00000000000000E+00 -5.68149854556719E-01 -4.86634977009942E+00 -1.35457140111644E+01 1.00543196320462E+01 -5.50095983732654E+00 0.00000000000000E+00 1.01722199221069E+01 -4.86634977009942E+00 1.35457140111644E+01 1.00543196320462E+01 Reduced coordinates (xred) 5.11682585264589E-01 5.11682585264589E-01 -7.20819054904727E-01 -3.64587417673929E-01 1.55900929210712E+00 -5.60004147976581E-01 9.21171067468681E-01 6.08990233544121E-01 -1.38604119457526E-01 1.55900929210712E+00 -3.64587417673929E-01 -5.60004147976581E-01 6.08990233544121E-01 9.21171067468681E-01 -1.38604119457526E-01 1.08423596773196E+00 1.08423596773196E+00 1.44847598225406E+00 1.07330546308987E+00 1.07330546308987E+00 -1.85393780094369E-02 8.87658802689817E-01 -1.35226739886213E+00 3.28083921506308E-01 -2.62598595288430E-01 -2.62598595288430E-01 3.31931142494445E-01 -1.35226739886213E+00 8.87658802689817E-01 3.28083921506308E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.48045E+00 2.56098E+00 (free atoms) -1.13027521841955E-02 -4.44089209850063E-17 5.19893709271099E-03 -2.63276675663355E-02 -9.48045046404241E+00 1.35466895073115E-02 -1.83674621988582E-03 1.59183361945894E-01 2.91791391915595E-03 -2.63276675663355E-02 9.48045046404241E+00 1.35466895073115E-02 -1.83674621988582E-03 -1.59183361945894E-01 2.91791391915595E-03 3.73203599957464E-03 -4.44089209850063E-17 3.89423246039585E-04 3.14117181413728E-03 -4.44089209850063E-17 -3.08466113752099E-03 8.23291059731396E-01 -2.54056702721913E+00 -1.78886896836464E-01 -1.58582374751987E+00 -4.44089209850063E-17 3.22340887618763E-01 8.23291059731396E-01 2.54056702721913E+00 -1.78886896836464E-01 Reduced forces (fred) 1.18385983268916E-01 1.18385983268916E-01 -1.59324404064136E-01 -5.70562514668422E+01 5.76077679048256E+01 -4.15146056646905E-01 9.81882582688985E-01 -9.43406111876735E-01 -8.94211428200896E-02 5.76077679048256E+01 -5.70562514668422E+01 -4.15146056646905E-01 -9.43406111876735E-01 9.81882582688986E-01 -8.94211428200896E-02 -3.90896610139285E-02 -3.90896610139279E-02 -1.19340983546360E-02 -3.29008995130615E-02 -3.29008995130609E-02 9.45312068046316E-02 -2.39870274925464E+01 6.74058697355578E+00 5.48209138235415E+00 1.66100521874532E+01 1.66100521874532E+01 -9.87832107016016E+00 6.74058697355578E+00 -2.39870274925464E+01 5.48209138235415E+00 Scale of Primitive Cell (acell) [bohr] 1.20947859815910E+01 1.20947859815910E+01 3.06455725897342E+01 Real space primitive translations (rprimd) [bohr] 1.04740846600578E+01 -6.04739299079549E+00 0.00000000000000E+00 1.04740846600578E+01 6.04739299079549E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.06455725897342E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.88223667514328E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.20945198933724E+01 1.20945198933724E+01 3.06455725897342E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.37152523877911E-04 0.00000000000000E+00 8.28078952817623E-05 0.00000000000000E+00 -3.96332470365055E-03 0.00000000000000E+00 8.28078952817623E-05 0.00000000000000E+00 -3.95005069540832E-05 Total energy (etotal) [Ha]= -6.86427678225262E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.03313E+00 Relative = 1.10559E-01 --- Iteration: (191/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.045486859030 -7.605E+01 3.021E+07 9.653E+02 4.779E+03 4.779E+03 ETOT 2 -78.446017247089 -2.401E+00 3.275E+05 3.885E+02 4.779E+03 2.700E+03 ETOT 3 -77.491714807645 9.543E-01 4.300E+03 8.914E+01 2.701E+03 1.238E+03 ETOT 4 -77.308533911202 1.832E-01 1.754E+05 1.712E+01 1.199E+03 2.723E+02 ETOT 5 -77.148654967262 1.599E-01 7.766E+01 6.070E+00 5.121E+02 7.228E+02 ETOT 6 -77.085505758042 6.315E-02 2.130E+01 3.648E+00 8.064E+02 3.339E+02 ETOT 7 -76.953909809448 1.316E-01 4.094E-02 1.580E+00 3.340E+02 8.654E-02 ETOT 8 -76.910241349032 4.367E-02 7.302E-03 1.264E+00 5.693E-03 8.154E-02 ETOT 9 -76.849605954829 6.064E-02 7.745E-04 6.919E-01 1.854E-02 6.300E-02 ETOT 10 -76.794498298887 5.511E-02 4.515E-03 4.905E-01 1.832E+01 1.832E+01 ETOT 11 -76.748533780268 4.596E-02 4.318E-04 2.863E-01 5.240E+01 5.241E+01 ETOT 12 -76.714574950703 3.396E-02 2.431E-04 1.675E-01 1.029E+02 8.978E+01 ETOT 13 -76.691514600300 2.306E-02 1.261E-04 7.528E-02 8.458E+01 4.680E+01 ETOT 14 -76.681437519656 1.008E-02 1.882E-04 3.779E-02 4.502E+01 1.774E+00 ETOT 15 -76.677767250292 3.670E-03 1.036E-04 1.659E-02 1.772E+00 3.512E-03 ETOT 16 -76.675721177944 2.046E-03 1.117E-04 5.805E-03 1.886E-03 1.744E-03 ETOT 17 -76.675176759461 5.444E-04 8.964E-05 2.046E-03 2.136E-03 1.994E-03 ETOT 18 -76.675481685457 -3.049E-04 4.861E-05 5.757E-04 7.650E-04 2.212E-03 ETOT 19 -76.675658753360 -1.771E-04 4.981E-05 2.138E-04 2.997E-04 2.249E-03 ETOT 20 -76.675688429409 -2.968E-05 1.787E-05 1.689E-04 9.890E-05 2.226E-03 At SCF step 20, forces are converged : for the second time, max diff in force= 9.890E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.82478570E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.10568097E-05 sigma(3 1)= 1.67677642E-07 sigma(3 3)= 1.85082538E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87560065 2 1.90363 0.88621656 3 1.20000 2.59028966 4 1.90363 0.88621656 5 1.20000 2.59028966 6 1.90363 0.90091971 7 1.20000 2.58638998 8 1.41465 4.66539107 9 1.50737 2.63797133 10 1.41465 4.66539107 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633814420965760 Compensation charge over fine fft grid = 1.633746648040851 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33787 0.04196 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04196 38.78173 0.00000 -0.00014 0.00003 0.00000 0.01920 -0.04148 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01180 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01206 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07298 0.00000 0.00018 -0.01191 0.00000 0.00000 -0.01180 0.00000 0.00000 19.59760 0.00000 0.00000 -0.00090 0.01920 0.00000 -0.01206 0.00018 0.00000 19.50951 0.03827 0.00222 -0.04148 0.00000 0.00018 -0.01191 0.00000 0.03827 19.55024 Atom # 10 0.64710 -1.86430 0.00204 0.00189 0.00086 -0.01451 -0.01345 -0.00609 -1.86430 5.44088 -0.00554 -0.00512 -0.00234 0.03959 0.03662 0.01669 0.00204 -0.00554 -0.36455 -0.00076 -0.00156 1.26692 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36336 0.00033 0.00408 1.26062 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36267 0.00840 -0.00187 1.25693 -0.01451 0.03959 1.26692 0.00408 0.00840 -1.86258 -0.02105 -0.04324 -0.01345 0.03662 0.00408 1.26062 -0.00187 -0.02105 -1.83063 0.01014 -0.00609 0.01669 0.00840 -0.00187 1.25693 -0.04324 0.01014 -1.81166 Augmentation waves occupancies Rhoij: Atom # 1 1.18225 -0.00147 0.00000 0.03080 -0.04656 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17650 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03080 -0.00000 0.00000 0.63860 0.23426 0.00000 -0.00060 -0.00036 -0.04656 0.00025 0.00000 0.23426 0.88282 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00466 0.03314 0.00198 -0.00272 0.01059 -0.00984 -0.00906 -0.00345 0.03314 0.00235 -0.02884 -0.02526 -0.01164 -0.00150 -0.00106 -0.00068 0.00198 -0.02884 1.87864 -0.02230 -0.01476 0.05186 0.00550 0.01364 -0.00272 -0.02526 -0.02230 1.80303 0.06917 0.00544 0.03531 0.00037 0.01059 -0.01164 -0.01476 0.06917 1.82279 0.01374 0.00037 0.03177 -0.00984 -0.00150 0.05186 0.00544 0.01374 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00550 0.03531 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01364 0.00037 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22711501502086E+00 0.00000000000000E+00 3.71529901155938E-01 8.49403534883959E+00 -3.19964936906093E+00 2.76225701930784E-01 1.18721909556512E+01 -2.94648578609623E+00 -1.28013204402228E-01 8.49403534883959E+00 3.19964936906093E+00 2.76225701930784E-01 1.18721909556512E+01 2.94648578609623E+00 -1.28013204402228E-01 1.35738812064135E+01 0.00000000000000E+00 -2.62381911080140E-01 1.69535676917952E+01 0.00000000000000E+00 -7.31317135895745E-01 7.37614829478386E+00 -2.13748802183720E+00 3.35809445366590E+00 6.35166480415748E+00 0.00000000000000E+00 2.59954604155445E+00 7.37614829478386E+00 2.13748802183720E+00 3.35809445366590E+00 Reduced coordinates (xred) 1.57542639042375E-01 1.57542639042375E-01 1.23981184012845E-02 6.85206874500357E-01 1.44123805532290E-01 9.21777479379350E-03 8.28717210234214E-01 3.30445872372077E-01 -4.27185768943134E-03 1.44123805532290E-01 6.85206874500357E-01 9.21777479379350E-03 3.30445872372077E-01 8.28717210234214E-01 -4.27185768943134E-03 6.62655361631806E-01 6.62655361631806E-01 -8.75580132260073E-03 8.27646297983493E-01 8.27646297983493E-01 -2.44043787902771E-02 5.40823947373311E-01 1.79359785105559E-01 1.12061108701375E-01 3.10078206355180E-01 3.10078206355180E-01 8.67480100861525E-02 1.79359785105559E-01 5.40823947373311E-01 1.12061108701375E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.22590E-03 7.89972E-04 (free atoms) 1.23861805036071E-04 -0.00000000000000E+00 2.66671701847053E-04 8.79842846457158E-04 -3.35828975692046E-04 6.73485699381407E-04 6.90140969459139E-05 -1.58644182034543E-04 -6.78527025229432E-05 8.79842846457158E-04 3.35828975692046E-04 6.73485699381407E-04 6.90140969459139E-05 1.58644182034543E-04 -6.78527025229432E-05 6.90338845002514E-05 -0.00000000000000E+00 2.48334845645516E-04 -1.47709416307088E-03 -0.00000000000000E+00 -1.56781822388680E-03 -7.06054460167319E-04 1.10732366936496E-03 1.03372122450623E-03 7.98593507063047E-04 -0.00000000000000E+00 -2.22589676633515E-03 -7.06054460167319E-04 -1.10732366936496E-03 1.03372122450623E-03 Reduced forces (fred) -1.26859716597732E-03 -1.26859716597732E-03 -7.99125381945507E-03 -1.09972793115190E-02 -7.02548632145278E-03 -2.01821008012948E-02 -1.64497399225466E-03 2.31284150215398E-04 2.03331723779154E-03 -7.02548632145278E-03 -1.09972793115190E-02 -2.01821008012948E-02 2.31284150215398E-04 -1.64497399225466E-03 2.03331723779154E-03 -7.07047585879449E-04 -7.07047585879449E-04 -7.44175992436840E-03 1.51284527833876E-02 1.51284527833876E-02 4.69822380217623E-02 1.37795014589907E-02 6.83370076476807E-04 -3.09771476552283E-02 -8.17922409198737E-03 -8.17922409198737E-03 6.67026381595241E-02 6.83370076476807E-04 1.37795014589907E-02 -3.09771476552283E-02 Scale of Primitive Cell (acell) [bohr] 1.18268323389353E+01 1.18268323389353E+01 2.99666359951398E+01 Real space primitive translations (rprimd) [bohr] 1.02420368055179E+01 -5.91341616946763E+00 0.00000000000000E+00 1.02420368055179E+01 5.91341616946763E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666359951398E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62988415290348E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265721457616E+01 1.18265721457616E+01 2.99666359951398E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.82478569577190E-05 0.00000000000000E+00 1.67677642036038E-07 0.00000000000000E+00 -1.10568096587151E-05 0.00000000000000E+00 1.67677642036038E-07 0.00000000000000E+00 1.85082537759227E-05 Total energy (etotal) [Ha]= -7.66756884294093E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.03292E+00 Relative =-1.10556E-01 --- Iteration: (192/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676241467975 -7.668E+01 9.703E-06 1.386E-01 1.997E-02 2.107E-02 ETOT 2 -76.675903005924 3.385E-04 6.349E-06 1.311E-02 2.018E-02 2.669E-03 ETOT 3 -76.675879073650 2.393E-05 3.631E-06 2.826E-03 1.866E-03 2.699E-03 ETOT 4 -76.675871660141 7.414E-06 2.059E-06 5.200E-04 1.571E-03 3.252E-03 ETOT 5 -76.675871011113 6.490E-07 8.711E-07 1.366E-04 3.122E-04 3.370E-03 ETOT 6 -76.675870500251 5.109E-07 7.276E-07 6.114E-05 1.781E-04 3.360E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.781E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.71173963E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.89191188E-05 sigma(3 1)= 1.81291542E-07 sigma(3 3)= 2.86514117E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87773678 2 1.90363 0.88723752 3 1.20000 2.59084224 4 1.90363 0.88723752 5 1.20000 2.59084224 6 1.90363 0.90432722 7 1.20000 2.58249540 8 1.41465 4.67126593 9 1.50737 2.64565043 10 1.41465 4.67126593 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.636026566178604 Compensation charge over fine fft grid = 1.636111456459404 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33783 0.04153 0.00000 -0.00002 0.00014 0.00000 -0.00088 0.00220 0.04153 38.78505 0.00000 -0.00015 0.00003 0.00000 0.01886 -0.04104 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01243 0.00000 0.00000 -0.00002 -0.00015 0.00000 0.07302 -0.00003 0.00000 -0.01270 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01254 0.00000 0.00000 -0.01243 0.00000 0.00000 19.61847 0.00000 0.00000 -0.00088 0.01886 0.00000 -0.01270 0.00018 0.00000 19.53048 0.03843 0.00220 -0.04104 0.00000 0.00018 -0.01254 0.00000 0.03843 19.57129 Atom # 10 0.64697 -1.86391 0.00205 0.00191 0.00086 -0.01454 -0.01355 -0.00612 -1.86391 5.43957 -0.00555 -0.00516 -0.00235 0.03966 0.03688 0.01678 0.00205 -0.00555 -0.36441 -0.00076 -0.00157 1.26614 0.00409 0.00844 0.00191 -0.00516 -0.00076 -0.36321 0.00032 0.00409 1.25982 -0.00184 0.00086 -0.00235 -0.00157 0.00032 -0.36252 0.00844 -0.00184 1.25609 -0.01454 0.03966 1.26614 0.00409 0.00844 -1.85829 -0.02113 -0.04343 -0.01355 0.03688 0.00409 1.25982 -0.00184 -0.02113 -1.82623 0.00998 -0.00612 0.01678 0.00844 -0.00184 1.25609 -0.04343 0.00998 -1.80707 Augmentation waves occupancies Rhoij: Atom # 1 1.18273 -0.00147 0.00000 0.03074 -0.04601 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17676 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03074 -0.00000 0.00000 0.63932 0.23549 0.00000 -0.00060 -0.00036 -0.04601 0.00025 0.00000 0.23549 0.88407 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00537 0.03344 0.00066 -0.00361 0.01022 -0.00993 -0.00917 -0.00349 0.03344 0.00236 -0.02884 -0.02540 -0.01169 -0.00151 -0.00107 -0.00069 0.00066 -0.02884 1.88310 -0.02182 -0.01337 0.05210 0.00554 0.01372 -0.00361 -0.02540 -0.02182 1.80574 0.06871 0.00548 0.03548 0.00041 0.01022 -0.01169 -0.01337 0.06871 1.82521 0.01382 0.00040 0.03192 -0.00993 -0.00151 0.05210 0.00548 0.01382 0.00193 0.00039 0.00071 -0.00917 -0.00107 0.00554 0.03548 0.00040 0.00039 0.00105 0.00010 -0.00349 -0.00069 0.01372 0.00041 0.03192 0.00071 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22516093256911E+00 0.00000000000000E+00 3.78968832813525E-01 8.49208789001719E+00 -3.20381890350159E+00 2.84030493142966E-01 1.18709773899246E+01 -2.94684152556407E+00 -1.25797822224393E-01 8.49208789001719E+00 3.20381890350159E+00 2.84030493142966E-01 1.18709773899246E+01 2.94684152556407E+00 -1.25797822224393E-01 1.35719547393478E+01 0.00000000000000E+00 -2.79360975758429E-01 1.69520220253151E+01 0.00000000000000E+00 -7.29869000488334E-01 7.37869409204567E+00 -2.13183593880109E+00 3.35450120170544E+00 6.35664712548730E+00 0.00000000000000E+00 2.59462672972973E+00 7.37869409204567E+00 2.13183593880109E+00 3.35450120170544E+00 Reduced coordinates (xred) 1.57450001692370E-01 1.57450001692370E-01 1.26465803809551E-02 6.85476357998062E-01 1.43678701616200E-01 9.47839017659356E-03 8.28702560254857E-01 3.30362335551650E-01 -4.19800292994732E-03 1.43678701616200E-01 6.85476357998062E-01 9.47839017659356E-03 3.30362335551650E-01 8.28702560254857E-01 -4.19800292994732E-03 6.62572920036229E-01 6.62572920036229E-01 -9.32256357073419E-03 8.27585336787770E-01 8.27585336787770E-01 -2.43564804886870E-02 5.40479792707144E-01 1.79965122489459E-01 1.11943161052120E-01 3.10326870996950E-01 3.10326870996950E-01 8.65853670669741E-02 1.79965122489459E-01 5.40479792707144E-01 1.11943161052120E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.36036E-03 1.26914E-03 (free atoms) 1.54102212560031E-04 -0.00000000000000E+00 -4.44116062584049E-04 1.79244824252367E-03 -5.19807058789921E-05 -8.75785725150447E-04 -1.41690819491708E-04 -8.82407788413274E-05 2.82461507690827E-04 1.79244824252367E-03 5.19807058789921E-05 -8.75785725150447E-04 -1.41690819491708E-04 8.82407788413274E-05 2.82461507690827E-04 -6.87892565668738E-04 -0.00000000000000E+00 5.43716158201322E-04 -1.40847554353091E-03 -0.00000000000000E+00 -1.32862882275664E-03 1.50594231409213E-04 -1.52098396757015E-03 2.88801967582787E-03 -1.66043741224274E-03 -0.00000000000000E+00 -3.36036218959714E-03 1.50594231409213E-04 1.52098396757015E-03 2.88801967582787E-03 Reduced forces (fred) -1.57829288735777E-03 -1.57829288735777E-03 1.33084312755939E-02 -1.86653774744395E-02 -1.80506211492660E-02 2.62438923453824E-02 9.29381860710603E-04 1.97297247791436E-03 -8.46427292278490E-03 -1.80506211492660E-02 -1.86653774744395E-02 2.62438923453824E-02 1.97297247791436E-03 9.29381860710603E-04 -8.46427292278490E-03 7.04529756987309E-03 7.04529756987309E-03 -1.62930588070834E-02 1.44254056800529E-02 1.44254056800529E-02 3.98138389220805E-02 -1.05364182914477E-02 7.45168900220816E-03 -8.65427184837396E-02 1.70059632117518E-02 1.70059632117518E-02 1.00696986731693E-01 7.45168900220816E-03 -1.05364182914477E-02 -8.65427184837396E-02 Scale of Primitive Cell (acell) [bohr] 1.18266251829023E+01 1.18266251829023E+01 2.99661111065427E+01 Real space primitive translations (rprimd) [bohr] 1.02418574083934E+01 -5.91331259145115E+00 0.00000000000000E+00 1.02418574083934E+01 5.91331259145115E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99661111065427E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62969341563536E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18263649942862E+01 1.18263649942862E+01 2.99661111065427E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.71173962932100E-06 0.00000000000000E+00 1.81291541502554E-07 0.00000000000000E+00 -2.89191187539500E-05 0.00000000000000E+00 1.81291541502554E-07 0.00000000000000E+00 2.86514117429731E-06 Total energy (etotal) [Ha]= -7.66758705002510E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.82071E-04 Relative =-2.37455E-06 --- Iteration: (193/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676150521578 -7.668E+01 1.778E-06 1.290E-01 1.809E-02 2.097E-02 ETOT 2 -76.675960655623 1.899E-04 1.649E-07 3.989E-02 2.124E-02 2.886E-03 ETOT 3 -76.675902832354 5.782E-05 2.481E-06 1.503E-03 4.376E-03 3.978E-03 ETOT 4 -76.675901160815 1.672E-06 6.282E-07 1.046E-03 1.501E-03 2.955E-03 ETOT 5 -76.675900064092 1.097E-06 8.483E-08 2.261E-04 3.645E-04 2.774E-03 ETOT 6 -76.675899753937 3.102E-07 1.288E-07 2.409E-05 3.412E-04 2.747E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 3.412E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.01810791E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.06102520E-05 sigma(3 1)= 1.51235013E-07 sigma(3 3)= -9.00356571E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87661182 2 1.90363 0.88601194 3 1.20000 2.59063052 4 1.90363 0.88601194 5 1.20000 2.59063052 6 1.90363 0.90082696 7 1.20000 2.58665106 8 1.41465 4.66641631 9 1.50737 2.63991858 10 1.41465 4.66641631 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634563761020539 Compensation charge over fine fft grid = 1.634381127276864 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33779 0.04127 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04127 38.78799 0.00000 -0.00014 0.00003 0.00000 0.01911 -0.04152 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01281 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01307 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01292 0.00000 0.00000 -0.01281 0.00000 0.00000 19.63166 0.00000 0.00000 -0.00089 0.01911 0.00000 -0.01307 0.00018 0.00000 19.54360 0.03830 0.00222 -0.04152 0.00000 0.00018 -0.01292 0.00000 0.03830 19.58430 Atom # 10 0.64688 -1.86361 0.00204 0.00190 0.00086 -0.01452 -0.01346 -0.00610 -1.86361 5.43858 -0.00554 -0.00513 -0.00234 0.03960 0.03665 0.01671 0.00204 -0.00554 -0.36419 -0.00076 -0.00156 1.26500 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36300 0.00033 0.00408 1.25869 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36231 0.00841 -0.00186 1.25499 -0.01452 0.03960 1.26500 0.00408 0.00841 -1.85236 -0.02108 -0.04329 -0.01346 0.03665 0.00408 1.25869 -0.00186 -0.02108 -1.82034 0.01008 -0.00610 0.01671 0.00841 -0.00186 1.25499 -0.04329 0.01008 -1.80133 Augmentation waves occupancies Rhoij: Atom # 1 1.18207 -0.00147 0.00000 0.03083 -0.04665 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17647 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03083 -0.00000 0.00000 0.63861 0.23451 0.00000 -0.00060 -0.00036 -0.04665 0.00025 0.00000 0.23451 0.88277 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00479 0.03325 0.00156 -0.00305 0.01043 -0.00987 -0.00909 -0.00346 0.03325 0.00235 -0.02884 -0.02527 -0.01165 -0.00151 -0.00106 -0.00069 0.00156 -0.02884 1.88002 -0.02211 -0.01433 0.05195 0.00552 0.01367 -0.00305 -0.02527 -0.02211 1.80388 0.06901 0.00546 0.03538 0.00039 0.01043 -0.01165 -0.01433 0.06901 1.82348 0.01376 0.00038 0.03182 -0.00987 -0.00151 0.05195 0.00546 0.01376 0.00192 0.00039 0.00070 -0.00909 -0.00106 0.00552 0.03538 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01367 0.00039 0.03182 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22657536566378E+00 0.00000000000000E+00 3.73452931063702E-01 8.49345285324215E+00 -3.20084003557409E+00 2.78366734455699E-01 1.18718859680063E+01 -2.94657326804632E+00 -1.27437231939354E-01 8.49345285324215E+00 3.20084003557409E+00 2.78366734455699E-01 1.18718859680063E+01 2.94657326804632E+00 -1.27437231939354E-01 1.35733238692310E+01 0.00000000000000E+00 -2.66763480178891E-01 1.69532193550556E+01 0.00000000000000E+00 -7.30873917110903E-01 7.37669489004259E+00 -2.13579094261873E+00 3.35708532332079E+00 6.35312580685980E+00 0.00000000000000E+00 2.59808296866920E+00 7.37669489004259E+00 2.13579094261873E+00 3.35708532332079E+00 Reduced coordinates (xred) 1.57517391828128E-01 1.57517391828128E-01 1.24623776067202E-02 6.85283888194433E-01 1.43995697396558E-01 9.28928673301745E-03 8.28715492776345E-01 3.30425888926114E-01 -4.25266686503127E-03 1.43995697396558E-01 6.85283888194433E-01 9.28928673301745E-03 3.30425888926114E-01 8.28715492776345E-01 -4.25266686503127E-03 6.62632770668263E-01 6.62632770668263E-01 -8.90207826781007E-03 8.27635059858314E-01 8.27635059858314E-01 -2.43897583344582E-02 5.40710905088255E-01 1.79531214005932E-01 1.12028214206372E-01 3.10151691388326E-01 3.10151691388326E-01 8.66997908328669E-02 1.79531214005932E-01 5.40710905088255E-01 1.12028214206372E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74723E-03 9.07415E-04 (free atoms) 1.76528996604773E-04 -0.00000000000000E+00 -2.17875582741797E-04 1.19027551912931E-03 -8.23167793103613E-05 -2.85264197775322E-04 -1.91186706094819E-05 -1.64103103124684E-04 1.97232360146031E-04 1.19027551912931E-03 8.23167793103613E-05 -2.85264197775322E-04 -1.91186706094819E-05 1.64103103124684E-04 1.97232360146031E-04 -1.20536295050719E-04 -0.00000000000000E+00 2.53639313027658E-04 -1.51959726555608E-03 -0.00000000000000E+00 -1.39679468016127E-03 -4.37977996393423E-04 1.29369246887836E-04 2.14216274351155E-03 -2.75314025078694E-06 -0.00000000000000E+00 -2.74723086188910E-03 -4.37977996393423E-04 -1.29369246887836E-04 2.14216274351155E-03 Reduced forces (fred) -1.80800388185641E-03 -1.80800388185641E-03 6.52895278492128E-03 -1.26775307093041E-02 -1.17039907455826E-02 8.54834881020484E-03 -7.74590417887987E-04 1.16621594505583E-03 -5.91034915820786E-03 -1.17039907455826E-02 -1.26775307093041E-02 8.54834881020484E-03 1.16621594505583E-03 -7.74590417887987E-04 -5.91034915820786E-03 1.23452856781488E-03 1.23452856781488E-03 -7.60066400428158E-03 1.55636626720025E-02 1.55636626720025E-02 4.18569460709590E-02 5.25076436684351E-03 3.72074663562247E-03 -6.41929638649740E-02 2.81975672918050E-05 2.81975672918050E-05 8.23246935743553E-02 3.72074663562247E-03 5.25076436684351E-03 -6.41929638649740E-02 Scale of Primitive Cell (acell) [bohr] 1.18267499272650E+01 1.18267499272650E+01 2.99664271817861E+01 Real space primitive translations (rprimd) [bohr] 1.02419654370115E+01 -5.91337496363251E+00 0.00000000000000E+00 1.02419654370115E+01 5.91337496363251E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664271817861E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62980827221386E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264897359045E+01 1.18264897359045E+01 2.99664271817861E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.01810791156468E-05 0.00000000000000E+00 1.51235013169389E-07 0.00000000000000E+00 -4.06102520037861E-05 0.00000000000000E+00 1.51235013169389E-07 0.00000000000000E+00 -9.00356570887742E-06 Total energy (etotal) [Ha]= -7.66758997539368E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.92537E-05 Relative =-3.81524E-07 --- Iteration: (194/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675955491723 -7.668E+01 4.282E-07 3.120E-02 7.931E-03 1.007E-02 ETOT 2 -76.675913504468 4.199E-05 8.237E-08 9.908E-03 9.963E-03 2.184E-03 ETOT 3 -76.675899304835 1.420E-05 6.305E-07 3.437E-04 2.203E-03 2.512E-03 ETOT 4 -76.675899206079 9.876E-08 1.325E-07 2.552E-04 7.305E-04 2.415E-03 ETOT 5 -76.675898966349 2.397E-07 5.958E-08 5.924E-05 1.644E-04 2.329E-03 ETOT 6 -76.675898917595 4.875E-08 5.414E-08 4.309E-06 1.495E-04 2.316E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.495E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.21958686E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.54747663E-05 sigma(3 1)= 1.47243224E-07 sigma(3 3)= -5.01985059E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87564316 2 1.90363 0.88650052 3 1.20000 2.58963829 4 1.90363 0.88650052 5 1.20000 2.58963829 6 1.90363 0.90007622 7 1.20000 2.58642772 8 1.41465 4.66552176 9 1.50737 2.63718043 10 1.41465 4.66552176 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633695151483936 Compensation charge over fine fft grid = 1.633607977901647 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04141 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00223 0.04141 38.78687 0.00000 -0.00014 0.00003 0.00000 0.01926 -0.04167 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01261 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01287 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01272 0.00000 0.00000 -0.01261 0.00000 0.00000 19.62504 0.00000 0.00000 -0.00090 0.01926 0.00000 -0.01287 0.00018 0.00000 19.53694 0.03824 0.00223 -0.04167 0.00000 0.00018 -0.01272 0.00000 0.03824 19.57763 Atom # 10 0.64692 -1.86374 0.00204 0.00189 0.00086 -0.01451 -0.01343 -0.00608 -1.86374 5.43901 -0.00554 -0.00512 -0.00233 0.03959 0.03657 0.01668 0.00204 -0.00554 -0.36423 -0.00076 -0.00156 1.26522 0.00408 0.00839 0.00189 -0.00512 -0.00076 -0.36304 0.00033 0.00408 1.25892 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36235 0.00839 -0.00187 1.25523 -0.01451 0.03959 1.26522 0.00408 0.00839 -1.85359 -0.02105 -0.04322 -0.01343 0.03657 0.00408 1.25892 -0.00187 -0.02105 -1.82163 0.01014 -0.00608 0.01668 0.00839 -0.00187 1.25523 -0.04322 0.01014 -1.80268 Augmentation waves occupancies Rhoij: Atom # 1 1.18201 -0.00147 0.00000 0.03087 -0.04682 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17645 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03087 -0.00000 0.00000 0.63842 0.23410 0.00000 -0.00060 -0.00036 -0.04682 0.00025 0.00000 0.23410 0.88247 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00457 0.03314 0.00201 -0.00277 0.01056 -0.00984 -0.00905 -0.00345 0.03314 0.00234 -0.02884 -0.02522 -0.01163 -0.00150 -0.00106 -0.00068 0.00201 -0.02884 1.87849 -0.02229 -0.01479 0.05185 0.00551 0.01364 -0.00277 -0.02522 -0.02229 1.80294 0.06915 0.00544 0.03531 0.00037 0.01056 -0.01163 -0.01479 0.06915 1.82265 0.01373 0.00037 0.03176 -0.00984 -0.00150 0.05185 0.00544 0.01373 0.00191 0.00039 0.00070 -0.00905 -0.00106 0.00551 0.03531 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01364 0.00037 0.03176 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22740699804018E+00 0.00000000000000E+00 3.70803969699873E-01 8.49409202837766E+00 -3.19919833805520E+00 2.75644625501633E-01 1.18723175728654E+01 -2.94646599936024E+00 -1.28210098937493E-01 8.49409202837766E+00 3.19919833805520E+00 2.75644625501633E-01 1.18723175728654E+01 2.94646599936024E+00 -1.28210098937493E-01 1.35741293585231E+01 0.00000000000000E+00 -2.60699472644513E-01 1.69536492558891E+01 0.00000000000000E+00 -7.31357663532399E-01 7.37575506490299E+00 -2.13773620421027E+00 3.35830580481455E+00 6.35136196148761E+00 0.00000000000000E+00 2.59975380224034E+00 7.37575506490299E+00 2.13773620421027E+00 3.35830580481455E+00 Reduced coordinates (xred) 1.57557059678925E-01 1.57557059678925E-01 1.23739068203721E-02 6.85172229270314E-01 1.44164861122103E-01 9.19839373417243E-03 8.28722594148263E-01 3.30454075847800E-01 -4.27843266879614E-03 1.44164861122103E-01 6.85172229270314E-01 9.19839373417243E-03 3.30454075847800E-01 8.28722594148263E-01 -4.27843266879614E-03 6.62668176256970E-01 6.62668176256970E-01 -8.69966679492227E-03 8.27651154381127E-01 8.27651154381127E-01 -2.44057570048125E-02 5.40826306684676E-01 1.79319793044137E-01 1.12068280004458E-01 3.10063749696344E-01 3.10063749696344E-01 8.67550348257266E-02 1.79319793044137E-01 5.40826306684676E-01 1.12068280004458E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.31569E-03 8.11636E-04 (free atoms) 5.93286863129353E-05 -0.00000000000000E+00 -9.12889817158340E-05 9.02582434959435E-04 -3.40796680725986E-04 1.23920709671264E-04 5.15314673755395E-05 -1.61765091725098E-04 2.89525214572812E-04 9.02582434959435E-04 3.40796680725986E-04 1.23920709671264E-04 5.15314673755395E-05 1.61765091725098E-04 2.89525214572812E-04 5.47054426730159E-05 -0.00000000000000E+00 -1.78228333750433E-04 -1.45913899893021E-03 -0.00000000000000E+00 -1.25301657025977E-03 -6.98392076572217E-04 1.07987950652504E-03 1.50566586576296E-03 8.33661218418747E-04 -0.00000000000000E+00 -2.31568969428804E-03 -6.98392076572217E-04 -1.07987950652504E-03 1.50566586576296E-03 Reduced forces (fred) -6.07645946748109E-04 -6.07645946748109E-04 2.73562079474851E-03 -1.12595432233536E-02 -7.22900227776476E-03 -3.71348287498647E-03 -1.48436992604978E-03 4.28796670455818E-04 -8.67608754860315E-03 -7.22900227776476E-03 -1.12595432233536E-02 -3.71348287498647E-03 4.28796670455818E-04 -1.48436992604978E-03 -8.67608754860315E-03 -5.60294565262801E-04 -5.60294565262801E-04 5.34089795785830E-03 1.49445395396986E-02 1.49445395396986E-02 3.75486517796543E-02 1.35387199816977E-02 7.67179607303606E-04 -4.51196932522006E-02 -8.53837985997671E-03 -8.53837985997671E-03 6.93933568193193E-02 7.67179607303606E-04 1.35387199816977E-02 -4.51196932522006E-02 Scale of Primitive Cell (acell) [bohr] 1.18268198416801E+01 1.18268198416801E+01 2.99666043297974E+01 Real space primitive translations (rprimd) [bohr] 1.02420259828950E+01 -5.91340992084006E+00 0.00000000000000E+00 1.02420259828950E+01 5.91340992084006E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666043297974E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62987264596593E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265596487815E+01 1.18265596487815E+01 2.99666043297974E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.21958686494861E-06 0.00000000000000E+00 1.47243223810477E-07 0.00000000000000E+00 -3.54747662799390E-05 0.00000000000000E+00 1.47243223810477E-07 0.00000000000000E+00 -5.01985059462644E-06 Total energy (etotal) [Ha]= -7.66758989175947E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.36342E-07 Relative = 1.09075E-08 --- Iteration: (195/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675911046319 -7.668E+01 9.123E-08 3.574E-03 3.274E-03 4.268E-03 ETOT 2 -76.675902039594 9.007E-06 5.656E-09 3.664E-04 3.103E-03 2.301E-03 ETOT 3 -76.675901337390 7.022E-07 3.555E-08 7.713E-05 2.911E-04 2.311E-03 ETOT 4 -76.675901102671 2.347E-07 1.867E-08 1.526E-05 2.756E-04 2.405E-03 At SCF step 4, 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)= -1.61218191E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.13773419E-05 sigma(3 1)= 1.59922449E-07 sigma(3 3)= -1.14738735E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87553308 2 1.90363 0.88578203 3 1.20000 2.59034071 4 1.90363 0.88578203 5 1.20000 2.59034071 6 1.90363 0.90033338 7 1.20000 2.58654479 8 1.41465 4.66565243 9 1.50737 2.63767701 10 1.41465 4.66565243 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633928232146928 Compensation charge over fine fft grid = 1.633934249450963 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04150 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04150 38.78586 0.00000 -0.00014 0.00003 0.00000 0.01920 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01247 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01274 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01258 0.00000 0.00000 -0.01247 0.00000 0.00000 19.62031 0.00000 0.00000 -0.00090 0.01920 0.00000 -0.01274 0.00018 0.00000 19.53222 0.03827 0.00222 -0.04155 0.00000 0.00018 -0.01258 0.00000 0.03827 19.57294 Atom # 10 0.64695 -1.86383 0.00204 0.00189 0.00086 -0.01452 -0.01345 -0.00609 -1.86383 5.43931 -0.00554 -0.00512 -0.00234 0.03960 0.03662 0.01670 0.00204 -0.00554 -0.36429 -0.00076 -0.00156 1.26553 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36310 0.00033 0.00408 1.25923 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36241 0.00840 -0.00187 1.25553 -0.01452 0.03960 1.26553 0.00408 0.00840 -1.85521 -0.02107 -0.04326 -0.01345 0.03662 0.00408 1.25923 -0.00187 -0.02107 -1.82324 0.01012 -0.00609 0.01670 0.00840 -0.00187 1.25553 -0.04326 0.01012 -1.80426 Augmentation waves occupancies Rhoij: Atom # 1 1.18216 -0.00147 0.00000 0.03083 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17649 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03083 -0.00000 0.00000 0.63854 0.23431 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23431 0.88276 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00475 0.03320 0.00184 -0.00287 0.01053 -0.00985 -0.00907 -0.00345 0.03320 0.00235 -0.02883 -0.02524 -0.01164 -0.00151 -0.00106 -0.00068 0.00184 -0.02883 1.87910 -0.02224 -0.01459 0.05189 0.00551 0.01365 -0.00287 -0.02524 -0.02224 1.80327 0.06908 0.00544 0.03534 0.00038 0.01053 -0.01164 -0.01459 0.06908 1.82297 0.01374 0.00037 0.03179 -0.00985 -0.00151 0.05189 0.00544 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22706501467750E+00 0.00000000000000E+00 3.72047317341755E-01 8.49379163840366E+00 -3.19987938103114E+00 2.76865394606110E-01 1.18720982890770E+01 -2.94652756273898E+00 -1.27864427708978E-01 8.49379163840366E+00 3.19987938103114E+00 2.76865394606110E-01 1.18720982890770E+01 2.94652756273898E+00 -1.27864427708978E-01 1.35738002691691E+01 0.00000000000000E+00 -2.63469052272293E-01 1.69533885214812E+01 0.00000000000000E+00 -7.31205718281978E-01 7.37625704507474E+00 -2.13689499441675E+00 3.35777071841516E+00 6.35212601506207E+00 0.00000000000000E+00 2.59904627644685E+00 7.37625704507474E+00 2.13689499441675E+00 3.35777071841516E+00 Reduced coordinates (xred) 1.57540699366330E-01 1.57540699366330E-01 1.24154243133052E-02 6.85216605474503E-01 1.44092918132802E-01 9.23915102053541E-03 8.28718855569612E-01 3.30438867562854E-01 -4.26690652126560E-03 1.44092918132802E-01 6.85216605474503E-01 9.23915102053541E-03 3.30438867562854E-01 8.28718855569612E-01 -4.26690652126560E-03 6.62653518828310E-01 6.62653518828310E-01 -8.79210768338953E-03 8.27640184550225E-01 8.27640184550225E-01 -2.44007383728742E-02 5.40780834500685E-01 1.79415807526389E-01 1.12050662033458E-01 3.10101708618952E-01 3.10101708618952E-01 8.67316086635364E-02 1.79415807526389E-01 5.40780834500685E-01 1.12050662033458E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.40509E-03 7.96255E-04 (free atoms) 7.25057480121133E-05 -0.00000000000000E+00 -1.18176533633075E-04 9.79714437002199E-04 -3.86068394691837E-04 1.00294792835061E-04 3.16441013620243E-05 -1.41946929026707E-04 3.17804916736409E-04 9.79714437002199E-04 3.86068394691837E-04 1.00294792835061E-04 3.16441013620243E-05 1.41946929026707E-04 3.17804916736409E-04 -2.21276632265648E-05 -0.00000000000000E+00 -1.95039407600868E-04 -1.43291487151897E-03 -0.00000000000000E+00 -1.23968876632900E-03 -5.96208277967829E-04 7.80210167324099E-04 1.56089802381479E-03 5.52236265940630E-04 -0.00000000000000E+00 -2.40509075920958E-03 -5.96208277967829E-04 -7.80210167324099E-04 1.56089802381479E-03 Reduced forces (fred) -7.42604176933470E-04 -7.42604176933470E-04 3.54134189870699E-03 -1.23172152194457E-02 -7.75126357200982E-03 -3.00548798623360E-03 -1.16348761415494E-03 5.15289574936879E-04 -9.52351395538600E-03 -7.75126357200982E-03 -1.23172152194457E-02 -3.00548798623360E-03 5.15289574936879E-04 -1.16348761415494E-03 -9.52351395538600E-03 2.26631620090022E-04 2.26631620090022E-04 5.84465633575357E-03 1.46759201574239E-02 1.46759201574239E-02 3.71491838065603E-02 1.07200604366467E-02 1.49267495826995E-03 -4.67747140773909E-02 -5.65600616482353E-03 -5.65600616482353E-03 7.20722499970002E-02 1.49267495826995E-03 1.07200604366467E-02 -4.67747140773909E-02 Scale of Primitive Cell (acell) [bohr] 1.18267947084361E+01 1.18267947084361E+01 2.99665406475914E+01 Real space primitive translations (rprimd) [bohr] 1.02420042175057E+01 -5.91339735421807E+00 0.00000000000000E+00 1.02420042175057E+01 5.91339735421807E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665406475914E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62984950442437E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265345160904E+01 1.18265345160904E+01 2.99665406475914E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.61218191211333E-06 0.00000000000000E+00 1.59922449166854E-07 0.00000000000000E+00 -3.13773419189492E-05 0.00000000000000E+00 1.59922449166854E-07 0.00000000000000E+00 -1.14738735375919E-06 Total energy (etotal) [Ha]= -7.66759011026707E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.18508E-06 Relative =-2.84976E-08 --- Iteration: (196/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676032834764 -7.668E+01 1.874E-06 5.453E-02 1.219E-02 1.297E-02 ETOT 2 -76.675901497820 1.313E-04 2.880E-07 4.686E-03 1.196E-02 2.516E-03 ETOT 3 -76.675892568104 8.930E-06 6.810E-07 1.062E-03 1.255E-03 2.590E-03 ETOT 4 -76.675889761801 2.806E-06 4.702E-07 1.902E-04 9.519E-04 2.912E-03 ETOT 5 -76.675889533770 2.280E-07 1.628E-07 5.979E-05 2.189E-04 2.978E-03 ETOT 6 -76.675889348697 1.851E-07 1.889E-07 2.529E-05 9.366E-05 2.973E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.366E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.50894551E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.09150352E-05 sigma(3 1)= 2.31362257E-07 sigma(3 3)= 3.94800131E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87825320 2 1.90363 0.88626497 3 1.20000 2.59162417 4 1.90363 0.88626497 5 1.20000 2.59162417 6 1.90363 0.90216305 7 1.20000 2.58692346 8 1.41465 4.66896168 9 1.50737 2.64251007 10 1.41465 4.66896168 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.635237420666730 Compensation charge over fine fft grid = 1.635297128927129 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04150 0.00000 -0.00002 0.00014 0.00000 -0.00088 0.00220 0.04150 38.78561 0.00000 -0.00014 0.00003 0.00000 0.01887 -0.04120 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01248 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01275 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01259 0.00000 0.00000 -0.01248 0.00000 0.00000 19.62027 0.00000 0.00000 -0.00088 0.01887 0.00000 -0.01275 0.00018 0.00000 19.53227 0.03839 0.00220 -0.04120 0.00000 0.00018 -0.01259 0.00000 0.03839 19.57302 Atom # 10 0.64696 -1.86385 0.00204 0.00190 0.00086 -0.01452 -0.01352 -0.00612 -1.86385 5.43939 -0.00554 -0.00515 -0.00234 0.03961 0.03679 0.01676 0.00204 -0.00554 -0.36435 -0.00076 -0.00157 1.26583 0.00408 0.00843 0.00190 -0.00515 -0.00076 -0.36316 0.00032 0.00408 1.25953 -0.00185 0.00086 -0.00234 -0.00157 0.00032 -0.36246 0.00843 -0.00185 1.25581 -0.01452 0.03961 1.26583 0.00408 0.00843 -1.85673 -0.02108 -0.04338 -0.01352 0.03679 0.00408 1.25953 -0.00185 -0.02108 -1.82473 0.01001 -0.00612 0.01676 0.00843 -0.00185 1.25581 -0.04338 0.01001 -1.80563 Augmentation waves occupancies Rhoij: Atom # 1 1.18246 -0.00147 0.00000 0.03064 -0.04626 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17656 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03064 -0.00000 0.00000 0.63908 0.23513 0.00000 -0.00060 -0.00036 -0.04626 0.00025 0.00000 0.23513 0.88352 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00511 0.03334 0.00112 -0.00334 0.01038 -0.00989 -0.00913 -0.00348 0.03334 0.00236 -0.02882 -0.02535 -0.01168 -0.00151 -0.00107 -0.00069 0.00112 -0.02882 1.88152 -0.02202 -0.01389 0.05201 0.00552 0.01370 -0.00334 -0.02535 -0.02202 1.80481 0.06876 0.00546 0.03543 0.00040 0.01038 -0.01168 -0.01389 0.06876 1.82445 0.01379 0.00040 0.03187 -0.00989 -0.00151 0.05201 0.00546 0.01379 0.00192 0.00039 0.00071 -0.00913 -0.00107 0.00552 0.03543 0.00040 0.00039 0.00104 0.00010 -0.00348 -0.00069 0.01370 0.00040 0.03187 0.00071 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22552455613658E+00 0.00000000000000E+00 3.77344477289107E-01 8.49251816315843E+00 -3.20282887559384E+00 2.81738282840972E-01 1.18711492613152E+01 -2.94679581638867E+00 -1.26596280130544E-01 8.49251816315843E+00 3.20282887559384E+00 2.81738282840972E-01 1.18711492613152E+01 2.94679581638867E+00 -1.26596280130544E-01 1.35721838535347E+01 0.00000000000000E+00 -2.74876484251883E-01 1.69524115613842E+01 0.00000000000000E+00 -7.31004625292493E-01 7.37864178852644E+00 -2.13368427912340E+00 3.35584448823069E+00 6.35520569314186E+00 0.00000000000000E+00 2.59645722087022E+00 7.37864178852644E+00 2.13368427912340E+00 3.35584448823069E+00 Reduced coordinates (xred) 1.57466698378706E-01 1.57466698378706E-01 1.25922895853819E-02 6.85409059053675E-01 1.43782455566514E-01 9.40183375760295E-03 8.28701533000502E-01 3.30372377370906E-01 -4.22461998460514E-03 1.43782455566514E-01 6.85409059053675E-01 9.40183375760295E-03 3.30372377370906E-01 8.28701533000502E-01 -4.22461998460514E-03 6.62579665418735E-01 6.62579665418735E-01 -9.17285000373665E-03 8.27598808091399E-01 8.27598808091399E-01 -2.43942139979543E-02 5.40629903012301E-01 1.79805077864162E-01 1.11987237504823E-01 3.10254422373782E-01 3.10254422373782E-01 8.66458718467048E-02 1.79805077864162E-01 5.40629903012301E-01 1.11987237504823E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.97338E-03 1.02993E-03 (free atoms) 1.50402438444358E-04 -0.00000000000000E+00 -3.14627206999838E-04 1.52430904863759E-03 -1.06425004644012E-04 -5.33277244623754E-04 -6.99501355099238E-05 -1.19126291891408E-04 2.33329677626474E-04 1.52430904863759E-03 1.06425004644012E-04 -5.33277244623754E-04 -6.99501355099238E-05 1.19126291891408E-04 2.33329677626474E-04 -4.21972092303083E-04 -0.00000000000000E+00 4.08084529417165E-04 -1.47766133380594E-03 -0.00000000000000E+00 -1.34557443647707E-03 -1.83569422369120E-04 -6.31733742249803E-04 2.41269694626138E-03 -7.92347993852427E-04 -0.00000000000000E+00 -2.97338164446845E-03 -1.83569422369120E-04 6.31733742249803E-04 2.41269694626138E-03 Reduced forces (fred) -1.54041065031532E-03 -1.54041065031532E-03 9.42821701814322E-03 -1.62411890704859E-02 -1.49825319965369E-02 1.59803522431955E-02 1.19883921072028E-05 1.42085983621922E-03 -6.99202989599346E-03 -1.49825319965369E-02 -1.62411890704859E-02 1.59803522431955E-02 1.42085983621922E-03 1.19883921072028E-05 -6.99202989599346E-03 4.32180695900075E-03 4.32180695900075E-03 -1.22287882913249E-02 1.51340980884156E-02 1.51340980884156E-02 4.03219032522450E-02 -1.85555967767034E-03 5.61576857074938E-03 -7.22996292192092E-02 8.11516954851632E-03 8.11516954851632E-03 8.91012817649510E-02 5.61576857074938E-03 -1.85555967767034E-03 -7.22996292192092E-02 Scale of Primitive Cell (acell) [bohr] 1.18267044305912E+01 1.18267044305912E+01 2.99663119030519E+01 Real space primitive translations (rprimd) [bohr] 1.02419260368920E+01 -5.91335221529562E+00 0.00000000000000E+00 1.02419260368920E+01 5.91335221529562E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99663119030519E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62976638152489E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18264442402316E+01 1.18264442402316E+01 2.99663119030519E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.50894551304104E-07 0.00000000000000E+00 2.31362257020767E-07 0.00000000000000E+00 -3.09150351921857E-05 0.00000000000000E+00 2.31362257020767E-07 0.00000000000000E+00 3.94800130948758E-07 Total energy (etotal) [Ha]= -7.66758893486968E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.17540E-05 Relative = 1.53294E-07 --- Iteration: (197/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.676003588505 -7.668E+01 8.116E-07 5.246E-02 1.131E-02 1.373E-02 ETOT 2 -76.675924824314 7.876E-05 6.472E-08 1.570E-02 1.327E-02 2.538E-03 ETOT 3 -76.675902169877 2.265E-05 9.827E-07 6.493E-04 2.724E-03 3.158E-03 ETOT 4 -76.675901346143 8.237E-07 2.485E-07 4.087E-04 9.839E-04 2.755E-03 ETOT 5 -76.675900929462 4.167E-07 3.693E-08 8.370E-05 2.433E-04 2.641E-03 ETOT 6 -76.675900814191 1.153E-07 5.167E-08 1.030E-05 2.163E-04 2.625E-03 At SCF step 6, 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)= -7.66578379E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78298732E-05 sigma(3 1)= 1.95701143E-07 sigma(3 3)= -6.67961581E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87660360 2 1.90363 0.88613531 3 1.20000 2.59007125 4 1.90363 0.88613531 5 1.20000 2.59007125 6 1.90363 0.90059653 7 1.20000 2.58664211 8 1.41465 4.66638124 9 1.50737 2.63932544 10 1.41465 4.66638124 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.634369614159410 Compensation charge over fine fft grid = 1.634246520085383 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33780 0.04134 0.00000 -0.00002 0.00014 0.00000 -0.00089 0.00222 0.04134 38.78738 0.00000 -0.00014 0.00003 0.00000 0.01911 -0.04152 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01271 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01297 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01282 0.00000 0.00000 -0.01271 0.00000 0.00000 19.62829 0.00000 0.00000 -0.00089 0.01911 0.00000 -0.01297 0.00018 0.00000 19.54024 0.03830 0.00222 -0.04152 0.00000 0.00018 -0.01282 0.00000 0.03830 19.58094 Atom # 10 0.64690 -1.86367 0.00204 0.00190 0.00086 -0.01451 -0.01346 -0.00610 -1.86367 5.43880 -0.00554 -0.00513 -0.00234 0.03959 0.03665 0.01671 0.00204 -0.00554 -0.36422 -0.00076 -0.00156 1.26516 0.00408 0.00841 0.00190 -0.00513 -0.00076 -0.36303 0.00033 0.00408 1.25885 -0.00186 0.00086 -0.00234 -0.00156 0.00033 -0.36234 0.00841 -0.00186 1.25515 -0.01451 0.03959 1.26516 0.00408 0.00841 -1.85321 -0.02107 -0.04329 -0.01346 0.03665 0.00408 1.25885 -0.00186 -0.02107 -1.82122 0.01008 -0.00610 0.01671 0.00841 -0.00186 1.25515 -0.04329 0.01008 -1.80221 Augmentation waves occupancies Rhoij: Atom # 1 1.18207 -0.00147 0.00000 0.03080 -0.04664 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17639 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03080 -0.00000 0.00000 0.63864 0.23450 0.00000 -0.00060 -0.00036 -0.04664 0.00025 0.00000 0.23450 0.88278 0.00000 -0.00037 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -0.00037 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00036 -0.00116 0.00000 0.00000 0.00000 Atom # 10 2.00476 0.03323 0.00166 -0.00300 0.01048 -0.00986 -0.00908 -0.00346 0.03323 0.00235 -0.02883 -0.02527 -0.01166 -0.00151 -0.00106 -0.00069 0.00166 -0.02883 1.87970 -0.02217 -0.01444 0.05192 0.00551 0.01366 -0.00300 -0.02527 -0.02217 1.80371 0.06899 0.00545 0.03536 0.00039 0.01048 -0.01166 -0.01444 0.06899 1.82337 0.01376 0.00038 0.03181 -0.00986 -0.00151 0.05192 0.00545 0.01376 0.00192 0.00039 0.00070 -0.00908 -0.00106 0.00551 0.03536 0.00038 0.00039 0.00104 0.00010 -0.00346 -0.00069 0.01366 0.00039 0.03181 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22664558209741E+00 0.00000000000000E+00 3.73460183673142E-01 8.49346271518178E+00 -3.20066203365324E+00 2.78098522630477E-01 1.18718293530337E+01 -2.94660249701752E+00 -1.27561446060537E-01 8.49346271518178E+00 3.20066203365324E+00 2.78098522630477E-01 1.18718293530337E+01 2.94660249701752E+00 -1.27561446060537E-01 1.35733569715896E+01 0.00000000000000E+00 -2.66427958445403E-01 1.69531238000379E+01 0.00000000000000E+00 -7.31252307724218E-01 7.37695611258235E+00 -2.13610949524833E+00 3.35731800531630E+00 6.35289520097661E+00 0.00000000000000E+00 2.59845745552076E+00 7.37695611258235E+00 2.13610949524833E+00 3.35731800531630E+00 Reduced coordinates (xred) 1.57520480085925E-01 1.57520480085925E-01 1.24625927613197E-02 6.85267841385259E-01 1.44010919139578E-01 9.28031631372416E-03 8.28713413590276E-01 3.30419941224887E-01 -4.25680279665072E-03 1.44010919139578E-01 6.85267841385259E-01 9.28031631372416E-03 3.30419941224887E-01 8.28713413590276E-01 -4.25680279665072E-03 6.62632958018473E-01 6.62632958018473E-01 -8.89086251090401E-03 8.27628610577744E-01 8.27628610577744E-01 -2.44023328733707E-02 5.40749426693526E-01 1.79516644593689E-01 1.12035737408417E-01 3.10139764821310E-01 3.10139764821310E-01 8.67121007580094E-02 1.79516644593689E-01 5.40749426693526E-01 1.12035737408417E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.62526E-03 8.68303E-04 (free atoms) 1.24617498281995E-04 -0.00000000000000E+00 -2.21857866706122E-04 1.15034462310608E-03 -1.72303001177218E-04 -2.27020772866440E-04 1.12606241755698E-05 -1.55326490738016E-04 2.43816052402083E-04 1.15034462310608E-03 1.72303001177218E-04 -2.27020772866440E-04 1.12606241755698E-05 1.55326490738016E-04 2.43816052402083E-04 -1.35675985206831E-04 -0.00000000000000E+00 1.45845637105723E-04 -1.46879945464022E-03 -0.00000000000000E+00 -1.31745465098489E-03 -5.20176527044425E-04 3.40546927885316E-04 1.99256952604681E-03 1.97000501090605E-04 -0.00000000000000E+00 -2.62526273057963E-03 -5.20176527044425E-04 -3.40546927885316E-04 1.99256952604681E-03 Reduced forces (fred) -1.27633086207042E-03 -1.27633086207042E-03 6.64830194135510E-03 -1.28007097226567E-02 -1.07629208224637E-02 6.80301612642450E-03 -1.03383693411741E-03 8.03174589589625E-04 -7.30631173275217E-03 -1.07629208224637E-02 -1.28007097226567E-02 6.80301612642450E-03 8.03174589589625E-04 -1.03383693411741E-03 -7.30631173275217E-03 1.38959174713514E-03 1.38959174713514E-03 -4.37048208704060E-03 1.50434256825421E-02 1.50434256825421E-02 3.94794939833812E-02 7.34142751683826E-03 3.31385547863704E-03 -5.97103183447156E-02 -2.01767667343395E-03 -2.01767667343395E-03 7.86699140643909E-02 3.31385547863704E-03 7.34142751683826E-03 -5.97103183447156E-02 Scale of Primitive Cell (acell) [bohr] 1.18267754262566E+01 1.18267754262566E+01 2.99664917907175E+01 Real space primitive translations (rprimd) [bohr] 1.02419875191382E+01 -5.91338771312829E+00 0.00000000000000E+00 1.02419875191382E+01 5.91338771312829E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99664917907175E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62983175034199E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265152343351E+01 1.18265152343351E+01 2.99664917907175E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.66578379183033E-06 0.00000000000000E+00 1.95701142540029E-07 0.00000000000000E+00 -3.78298731523917E-05 0.00000000000000E+00 1.95701142540029E-07 0.00000000000000E+00 -6.67961580834913E-06 Total energy (etotal) [Ha]= -7.66759008141910E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.14655E-05 Relative =-1.49532E-07 --- Iteration: (198/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675922788404 -7.668E+01 1.918E-07 1.225E-02 4.856E-03 6.848E-03 ETOT 2 -76.675905882264 1.691E-05 4.523E-08 3.700E-03 6.105E-03 2.297E-03 ETOT 3 -76.675900604858 5.277E-06 2.396E-07 1.480E-04 1.373E-03 2.499E-03 ETOT 4 -76.675900523373 8.148E-08 4.622E-08 9.690E-05 4.685E-04 2.443E-03 ETOT 5 -76.675900436874 8.650E-08 2.836E-08 2.123E-05 1.073E-04 2.390E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.073E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.47786110E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.48805204E-05 sigma(3 1)= 1.67748876E-07 sigma(3 3)= -4.31571079E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87531683 2 1.90363 0.88597236 3 1.20000 2.59008485 4 1.90363 0.88597236 5 1.20000 2.59008485 6 1.90363 0.90031793 7 1.20000 2.58649616 8 1.41465 4.66630575 9 1.50737 2.63824004 10 1.41465 4.66630575 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633860343028708 Compensation charge over fine fft grid = 1.633903545781066 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04141 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04141 38.78678 0.00000 -0.00014 0.00003 0.00000 0.01922 -0.04161 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01260 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01287 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01271 0.00000 0.00000 -0.01260 0.00000 0.00000 19.62477 0.00000 0.00000 -0.00090 0.01922 0.00000 -0.01287 0.00018 0.00000 19.53670 0.03826 0.00222 -0.04161 0.00000 0.00018 -0.01271 0.00000 0.03826 19.57739 Atom # 10 0.64694 -1.86378 0.00204 0.00189 0.00086 -0.01451 -0.01344 -0.00609 -1.86378 5.43914 -0.00554 -0.00512 -0.00233 0.03959 0.03660 0.01668 0.00204 -0.00554 -0.36426 -0.00076 -0.00156 1.26536 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36307 0.00033 0.00408 1.25906 -0.00187 0.00086 -0.00233 -0.00156 0.00033 -0.36238 0.00840 -0.00187 1.25537 -0.01451 0.03959 1.26536 0.00408 0.00840 -1.85432 -0.02105 -0.04323 -0.01344 0.03660 0.00408 1.25906 -0.00187 -0.02105 -1.82236 0.01012 -0.00609 0.01668 0.00840 -0.00187 1.25537 -0.04323 0.01012 -1.80339 Augmentation waves occupancies Rhoij: Atom # 1 1.18205 -0.00147 0.00000 0.03086 -0.04677 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17643 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03086 -0.00000 0.00000 0.63851 0.23423 0.00000 -0.00060 -0.00036 -0.04677 0.00025 0.00000 0.23423 0.88260 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00462 0.03316 0.00192 -0.00284 0.01054 -0.00984 -0.00906 -0.00345 0.03316 0.00235 -0.02884 -0.02524 -0.01164 -0.00150 -0.00106 -0.00068 0.00192 -0.02884 1.87887 -0.02226 -0.01469 0.05186 0.00551 0.01365 -0.00284 -0.02524 -0.02226 1.80322 0.06908 0.00544 0.03532 0.00038 0.01054 -0.01164 -0.01469 0.06908 1.82291 0.01374 0.00037 0.03177 -0.00984 -0.00150 0.05186 0.00544 0.01374 0.00191 0.00039 0.00070 -0.00906 -0.00106 0.00551 0.03532 0.00037 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03177 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22725961630442E+00 0.00000000000000E+00 3.71543889955012E-01 8.49391871653519E+00 -3.19953732232322E+00 2.76368735795715E-01 1.18721718756349E+01 -2.94651762411174E+00 -1.27996983200073E-01 8.49391871653519E+00 3.19953732232322E+00 2.76368735795715E-01 1.18721718756349E+01 2.94651762411174E+00 -1.27996983200073E-01 1.35739853074166E+01 0.00000000000000E+00 -2.62352954444600E-01 1.69534515655488E+01 0.00000000000000E+00 -7.31304762208330E-01 7.37607930122454E+00 -2.13727230921220E+00 3.35798686800130E+00 6.35177319432106E+00 0.00000000000000E+00 2.59937154192322E+00 7.37607930122454E+00 2.13727230921220E+00 3.35798686800130E+00 Reduced coordinates (xred) 1.57549975874349E-01 1.57549975874349E-01 1.23986070619391E-02 6.85192914165044E-01 1.44127839646023E-01 9.22256414915299E-03 8.28720431122492E-01 3.30442831190006E-01 -4.27132390739485E-03 1.44127839646023E-01 6.85192914165044E-01 9.22256414915299E-03 3.30442831190006E-01 8.28720431122492E-01 -4.27132390739485E-03 6.62661611386312E-01 6.62661611386312E-01 -8.75485045411799E-03 8.27642087313003E-01 8.27642087313003E-01 -2.44040088783152E-02 5.40803292936966E-01 1.79374972291010E-01 1.12057715982198E-01 3.10084044205455E-01 3.10084044205455E-01 8.67423398086161E-02 1.79374972291010E-01 5.40803292936966E-01 1.12057715982198E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.39011E-03 8.22308E-04 (free atoms) 3.19374120423568E-05 -0.00000000000000E+00 -1.54948692849223E-04 1.00232064311528E-03 -3.42156297426921E-04 -5.46518619556400E-05 4.82416195035805E-05 -1.45109287911488E-04 2.94339933096704E-04 1.00232064311528E-03 3.42156297426921E-04 -5.46518619556400E-05 4.82416195035805E-05 1.45109287911488E-04 2.94339933096704E-04 -5.88462063895416E-05 -0.00000000000000E+00 -9.72320071981630E-05 -1.42677354966114E-03 -0.00000000000000E+00 -1.24182848696734E-03 -6.28105102208880E-04 8.75252411045740E-04 1.70236954912797E-03 6.08768023188370E-04 -0.00000000000000E+00 -2.39010605352334E-03 -6.28105102208880E-04 -8.75252411045740E-04 1.70236954912797E-03 Reduced forces (fred) -3.27103573204526E-04 -3.27103573204526E-04 4.64328289436417E-03 -1.22890958441492E-02 -8.24247781152702E-03 1.63772956775252E-03 -1.35218166923927E-03 3.63998525541455E-04 -8.82036209112218E-03 -8.24247781152702E-03 -1.22890958441492E-02 1.63772956775252E-03 3.63998525541455E-04 -1.35218166923927E-03 -8.82036209112218E-03 6.02703949650692E-04 6.02703949650692E-04 2.91371103238183E-03 1.46130414583655E-02 1.46130414583655E-02 3.72133566617467E-02 1.16087868779509E-02 1.25734159908627E-03 -5.10141987131451E-02 -6.23501351247484E-03 -6.23501351247484E-03 7.16233118845369E-02 1.25734159908627E-03 1.16087868779509E-02 -5.10141987131451E-02 Scale of Primitive Cell (acell) [bohr] 1.18268114982932E+01 1.18268114982932E+01 2.99665831894590E+01 Real space primitive translations (rprimd) [bohr] 1.02420187575219E+01 -5.91340574914662E+00 0.00000000000000E+00 1.02420187575219E+01 5.91340574914662E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665831894590E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62986496374597E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616548E+01 Lengths [Bohr] 1.18265513055781E+01 1.18265513055781E+01 2.99665831894590E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.47786109658670E-06 0.00000000000000E+00 1.67748875656311E-07 0.00000000000000E+00 -3.48805204126112E-05 0.00000000000000E+00 1.67748875656311E-07 0.00000000000000E+00 -4.31571078822016E-06 Total energy (etotal) [Ha]= -7.66759004368742E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.77317E-07 Relative = 4.92093E-09 --- Iteration: (199/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675904438178 -7.668E+01 2.723E-08 1.202E-03 2.021E-03 2.727E-03 ETOT 2 -76.675901692590 2.746E-06 1.960E-09 2.757E-04 1.986E-03 2.407E-03 ETOT 3 -76.675901268145 4.244E-07 2.474E-08 1.963E-05 3.002E-04 2.365E-03 ETOT 4 -76.675901199448 6.870E-08 2.284E-09 9.377E-06 1.812E-04 2.417E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.812E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.71193533E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.24588269E-05 sigma(3 1)= 1.73516684E-07 sigma(3 3)= -2.11449800E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87550484 2 1.90363 0.88577536 3 1.20000 2.59029936 4 1.90363 0.88577536 5 1.20000 2.59029936 6 1.90363 0.90046524 7 1.20000 2.58654920 8 1.41465 4.66640868 9 1.50737 2.63764376 10 1.41465 4.66640868 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633957641383113 Compensation charge over fine fft grid = 1.633954893164308 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33782 0.04148 0.00000 -0.00002 0.00014 0.00000 -0.00090 0.00222 0.04148 38.78612 0.00000 -0.00014 0.00003 0.00000 0.01919 -0.04155 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01251 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01277 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01262 0.00000 0.00000 -0.01251 0.00000 0.00000 19.62160 0.00000 0.00000 -0.00090 0.01919 0.00000 -0.01277 0.00018 0.00000 19.53352 0.03828 0.00222 -0.04155 0.00000 0.00018 -0.01262 0.00000 0.03828 19.57424 Atom # 10 0.64694 -1.86380 0.00204 0.00189 0.00086 -0.01452 -0.01345 -0.00609 -1.86380 5.43923 -0.00554 -0.00512 -0.00234 0.03960 0.03662 0.01670 0.00204 -0.00554 -0.36428 -0.00076 -0.00156 1.26546 0.00408 0.00840 0.00189 -0.00512 -0.00076 -0.36309 0.00033 0.00408 1.25916 -0.00187 0.00086 -0.00234 -0.00156 0.00033 -0.36240 0.00840 -0.00187 1.25546 -0.01452 0.03960 1.26546 0.00408 0.00840 -1.85484 -0.02106 -0.04326 -0.01345 0.03662 0.00408 1.25916 -0.00187 -0.02106 -1.82287 0.01012 -0.00609 0.01670 0.00840 -0.00187 1.25546 -0.04326 0.01012 -1.80389 Augmentation waves occupancies Rhoij: Atom # 1 1.18213 -0.00147 0.00000 0.03083 -0.04663 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17642 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03083 -0.00000 0.00000 0.63855 0.23433 0.00000 -0.00060 -0.00036 -0.04663 0.00025 0.00000 0.23433 0.88275 0.00000 -0.00036 -0.00116 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00473 0.03320 0.00183 -0.00289 0.01053 -0.00985 -0.00907 -0.00345 0.03320 0.00235 -0.02883 -0.02524 -0.01165 -0.00151 -0.00106 -0.00068 0.00183 -0.02883 1.87913 -0.02224 -0.01459 0.05189 0.00551 0.01365 -0.00289 -0.02524 -0.02224 1.80330 0.06907 0.00544 0.03534 0.00038 0.01053 -0.01165 -0.01459 0.06907 1.82302 0.01374 0.00038 0.03179 -0.00985 -0.00151 0.05189 0.00544 0.01374 0.00191 0.00039 0.00070 -0.00907 -0.00106 0.00551 0.03534 0.00038 0.00039 0.00104 0.00010 -0.00345 -0.00068 0.01365 0.00038 0.03179 0.00070 0.00010 0.00093 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22703852768478E+00 0.00000000000000E+00 3.72216179454558E-01 8.49376293348108E+00 -3.19994229059257E+00 2.76981588982936E-01 1.18720421777669E+01 -2.94654382653745E+00 -1.27834909380794E-01 8.49376293348108E+00 3.19994229059257E+00 2.76981588982936E-01 1.18720421777669E+01 2.94654382653745E+00 -1.27834909380794E-01 1.35737665431362E+01 0.00000000000000E+00 -2.63801570523422E-01 1.69533275871576E+01 0.00000000000000E+00 -7.31296495262749E-01 7.37639420745064E+00 -2.13684854572970E+00 3.35774543890245E+00 6.35217278200985E+00 0.00000000000000E+00 2.59906269390611E+00 7.37639420745064E+00 2.13684854572970E+00 3.35774543890245E+00 Reduced coordinates (xred) 1.57539356353356E-01 1.57539356353356E-01 1.24210553964774E-02 6.85220306097445E-01 1.44086151869521E-01 9.24302556004663E-03 8.28717228674110E-01 3.30434648342457E-01 -4.26592012563592E-03 1.44086151869521E-01 6.85220306097445E-01 9.24302556004663E-03 3.30434648342457E-01 8.28717228674110E-01 -4.26592012563592E-03 6.62651662244199E-01 6.62651662244199E-01 -8.80320120944447E-03 8.27636947379292E-01 8.27636947379292E-01 -2.44037599123692E-02 5.40783431677556E-01 1.79426374112471E-01 1.12049782911085E-01 3.10103893380255E-01 3.10103893380255E-01 8.67321290203798E-02 1.79426374112471E-01 5.40783431677556E-01 1.12049782911085E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.41655E-03 7.99934E-04 (free atoms) 7.56147321775622E-05 -0.00000000000000E+00 -1.25388345430559E-04 9.81126738127496E-04 -3.69029115914203E-04 6.27231224346289E-05 4.06943956683129E-05 -1.38760495137552E-04 2.94741041489561E-04 9.81126738127496E-04 3.69029115914203E-04 6.27231224346289E-05 4.06943956683129E-05 1.38760495137552E-04 2.94741041489561E-04 -4.39919218570684E-05 -0.00000000000000E+00 -1.30979497916058E-04 -1.42058391266917E-03 -0.00000000000000E+00 -1.25882360993853E-03 -5.90814500418977E-04 7.56011047392115E-04 1.60840697041639E-03 5.26947835595014E-04 -0.00000000000000E+00 -2.41655081539603E-03 -5.90814500418977E-04 -7.56011047392115E-04 1.60840697041639E-03 Reduced forces (fred) -7.74446651445779E-04 -7.74446651445779E-04 3.75745614157127E-03 -1.22309238659212E-02 -7.86649088660320E-03 -1.87959559400235E-03 -1.23733850924108E-03 4.03753900783350E-04 -8.83237220106231E-03 -7.86649088660320E-03 -1.22309238659212E-02 -1.87959559400235E-03 4.03753900783350E-04 -1.23733850924108E-03 -8.83237220106231E-03 4.50565592070968E-04 4.50565592070968E-04 3.92500369292432E-03 1.45496310385775E-02 1.45496310385775E-02 3.77226008372360E-02 1.05217216689088E-02 1.58053137883422E-03 -4.81984081406041E-02 -5.39700366596361E-03 -5.39700366596361E-03 7.24156911996059E-02 1.58053137883422E-03 1.05217216689088E-02 -4.81984081406041E-02 Scale of Primitive Cell (acell) [bohr] 1.18267984587229E+01 1.18267984587229E+01 2.99665501500073E+01 Real space primitive translations (rprimd) [bohr] 1.02420074652541E+01 -5.91339922936147E+00 0.00000000000000E+00 1.02420074652541E+01 5.91339922936147E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99665501500073E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62985295751068E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265382662947E+01 1.18265382662947E+01 2.99665501500073E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.71193532964693E-06 0.00000000000000E+00 1.73516683612516E-07 0.00000000000000E+00 -3.24588269009420E-05 0.00000000000000E+00 1.73516683612516E-07 0.00000000000000E+00 -2.11449799548589E-06 Total energy (etotal) [Ha]= -7.66759011994477E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.62573E-07 Relative =-9.94541E-09 --- Iteration: (200/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -76.675932797631 -7.668E+01 3.123E-07 1.890E-02 6.540E-03 8.148E-03 ETOT 2 -76.675905574104 2.722E-05 3.454E-08 5.925E-03 7.820E-03 2.162E-03 ETOT 3 -76.675897101147 8.473E-06 3.822E-07 2.171E-04 1.710E-03 2.410E-03 ETOT 4 -76.675896972934 1.282E-07 1.305E-07 1.687E-04 5.852E-04 2.330E-03 ETOT 5 -76.675896794600 1.783E-07 2.486E-08 3.589E-05 1.406E-04 2.264E-03 ETOT 6 -76.675896756528 3.807E-08 4.112E-08 3.572E-06 1.270E-04 2.255E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.270E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.70208688E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.46355093E-05 sigma(3 1)= 1.30192293E-07 sigma(3 3)= -4.39838025E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.87579189 2 1.90363 0.88610861 3 1.20000 2.58967895 4 1.90363 0.88610861 5 1.20000 2.58967895 6 1.90363 0.89962065 7 1.20000 2.58635287 8 1.41465 4.66530896 9 1.50737 2.63808702 10 1.41465 4.66530896 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 1.633518668996640 Compensation charge over fine fft grid = 1.633439895099901 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.33781 0.04143 0.00000 -0.00002 0.00014 0.00000 -0.00091 0.00223 0.04143 38.78672 0.00000 -0.00014 0.00003 0.00000 0.01935 -0.04173 0.00000 0.00000 0.07296 0.00000 0.00000 -0.01258 0.00000 0.00000 -0.00002 -0.00014 0.00000 0.07302 -0.00003 0.00000 -0.01284 0.00018 0.00014 0.00003 0.00000 -0.00003 0.07299 0.00000 0.00018 -0.01269 0.00000 0.00000 -0.01258 0.00000 0.00000 19.62408 0.00000 0.00000 -0.00091 0.01935 0.00000 -0.01284 0.00018 0.00000 19.53597 0.03822 0.00223 -0.04173 0.00000 0.00018 -0.01269 0.00000 0.03822 19.57665 Atom # 10 0.64693 -1.86376 0.00204 0.00189 0.00085 -0.01451 -0.01342 -0.00608 -1.86376 5.43909 -0.00554 -0.00511 -0.00233 0.03960 0.03655 0.01666 0.00204 -0.00554 -0.36424 -0.00076 -0.00156 1.26525 0.00408 0.00839 0.00189 -0.00511 -0.00076 -0.36305 0.00033 0.00408 1.25895 -0.00188 0.00085 -0.00233 -0.00156 0.00033 -0.36236 0.00839 -0.00188 1.25527 -0.01451 0.03960 1.26525 0.00408 0.00839 -1.85380 -0.02106 -0.04320 -0.01342 0.03655 0.00408 1.25895 -0.00188 -0.02106 -1.82183 0.01016 -0.00608 0.01666 0.00839 -0.00188 1.25527 -0.04320 0.01016 -1.80290 Augmentation waves occupancies Rhoij: Atom # 1 1.18200 -0.00147 0.00000 0.03094 -0.04687 0.00000 -0.00005 0.00023 -0.00147 0.00000 0.00000 -0.00000 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00000 1.17647 0.00000 0.00000 -0.00167 0.00000 0.00000 0.03094 -0.00000 0.00000 0.63834 0.23395 0.00000 -0.00060 -0.00036 -0.04687 0.00025 0.00000 0.23395 0.88240 0.00000 -0.00036 -0.00115 0.00000 0.00000 -0.00167 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00060 -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 2.00453 0.03312 0.00210 -0.00271 0.01057 -0.00983 -0.00904 -0.00344 0.03312 0.00234 -0.02885 -0.02521 -0.01163 -0.00150 -0.00106 -0.00068 0.00210 -0.02885 1.87821 -0.02230 -0.01487 0.05184 0.00551 0.01363 -0.00271 -0.02521 -0.02230 1.80274 0.06922 0.00544 0.03530 0.00037 0.01057 -0.01163 -0.01487 0.06922 1.82245 0.01372 0.00037 0.03175 -0.00983 -0.00150 0.05184 0.00544 0.01372 0.00191 0.00039 0.00070 -0.00904 -0.00106 0.00551 0.03530 0.00037 0.00039 0.00104 0.00010 -0.00344 -0.00068 0.01363 0.00037 0.03175 0.00070 0.00010 0.00092 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.22774406894700E+00 0.00000000000000E+00 3.69736388459487E-01 8.49437322990458E+00 -3.19859602685234E+00 2.74842031897735E-01 1.18724861498280E+01 -2.94641236656020E+00 -1.28348939015782E-01 8.49437322990458E+00 3.19859602685234E+00 2.74842031897735E-01 1.18724861498280E+01 2.94641236656020E+00 -1.28348939015782E-01 1.35745869331989E+01 0.00000000000000E+00 -2.58672283203855E-01 1.69537706329959E+01 0.00000000000000E+00 -7.31186811190862E-01 7.37515142559365E+00 -2.13818261035914E+00 3.35850870267952E+00 6.35084247519922E+00 0.00000000000000E+00 2.60010876604478E+00 7.37515142559365E+00 2.13818261035914E+00 3.35850870267952E+00 Reduced coordinates (xred) 1.57573368560098E-01 1.57573368560098E-01 1.23382696572376E-02 6.85134392959414E-01 1.44229382514547E-01 9.17160227811585E-03 8.28725518991627E-01 3.30466533321130E-01 -4.28306184953874E-03 1.44229382514547E-01 6.85134392959414E-01 9.17160227811585E-03 3.30466533321130E-01 8.28725518991627E-01 -4.28306184953874E-03 6.62689898636806E-01 6.62689898636806E-01 -8.63201048812164E-03 8.27656310838782E-01 8.27656310838782E-01 -2.44000329096011E-02 5.40834080682859E-01 1.79252412513441E-01 1.12074946673472E-01 3.10038101111952E-01 3.10038101111952E-01 8.67667995224198E-02 1.79252412513441E-01 5.40834080682859E-01 1.12074946673472E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.25481E-03 8.10920E-04 (free atoms) 2.52491875066515E-05 -0.00000000000000E+00 -7.08979024950222E-05 8.07799763014272E-04 -4.23478366276823E-04 2.00159338021316E-04 8.58320264262034E-05 -1.47959164531082E-04 3.29048991735034E-04 8.07799763014272E-04 4.23478366276823E-04 2.00159338021316E-04 8.58320264262034E-05 1.47959164531082E-04 3.29048991735034E-04 5.44047023526429E-05 -0.00000000000000E+00 -3.09586320232154E-04 -1.39537158736102E-03 -0.00000000000000E+00 -1.20303709398741E-03 -7.30090116419073E-04 1.26854556820690E-03 1.38995590472216E-03 9.88634351458916E-04 -0.00000000000000E+00 -2.25480715224243E-03 -7.30090116419073E-04 -1.26854556820690E-03 1.38995590472216E-03 Reduced forces (fred) -2.58603074761463E-04 -2.58603074761463E-04 2.12457136584671E-03 -1.07777173478831E-02 -5.76931034970447E-03 -5.99810125830982E-03 -1.75403866593827E-03 -4.15065726082581E-06 -9.86049010194721E-03 -5.76931034970447E-03 -1.07777173478831E-02 -5.99810125830982E-03 -4.15065726082581E-06 -1.75403866593827E-03 -9.86049010194721E-03 -5.57214892802761E-04 -5.57214892802761E-04 9.27725938393262E-03 1.42914453319055E-02 1.42914453319055E-02 3.60509700849973E-02 1.49790458075101E-02 -2.38280279923108E-05 -4.16522973323449E-02 -1.01256281230725E-02 -1.01256281230725E-02 6.75689765504273E-02 -2.38280279923108E-05 1.49790458075101E-02 -4.16522973323449E-02 Scale of Primitive Cell (acell) [bohr] 1.18268308301365E+01 1.18268308301365E+01 2.99666321721701E+01 Real space primitive translations (rprimd) [bohr] 1.02420354988982E+01 -5.91341541506827E+00 0.00000000000000E+00 1.02420354988982E+01 5.91341541506827E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.99666321721701E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 3.62988276366492E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.18265706369961E+01 1.18265706369961E+01 2.99666321721701E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.70208688160300E-06 0.00000000000000E+00 1.30192293482573E-07 0.00000000000000E+00 -3.46355093325998E-05 0.00000000000000E+00 1.30192293482573E-07 0.00000000000000E+00 -4.39838025368837E-06 Total energy (etotal) [Ha]= -7.66758967565275E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.44292E-06 Relative = 5.79442E-08 fconv : WARNING - ntime= 200 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 2.2548E-03 > tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.564E-10; max= 41.118E-09 reduced coordinates (array xred) for 10 atoms 0.157573368560 0.157573368560 0.012338269657 0.685134392959 0.144229382515 0.009171602278 0.828725518992 0.330466533321 -0.004283061850 0.144229382515 0.685134392959 0.009171602278 0.330466533321 0.828725518992 -0.004283061850 0.662689898637 0.662689898637 -0.008632010488 0.827656310839 0.827656310839 -0.024400032910 0.540834080683 0.179252412513 0.112074946673 0.310038101112 0.310038101112 0.086766799522 0.179252412513 0.540834080683 0.112074946673 rms dE/dt= 1.9203E-02; max dE/dt= 6.8077E-02; dE/dt below (all hartree) 1 -0.000109786347 -0.000109786347 0.002632575327 2 -0.010628900620 -0.005620493622 -0.005490097297 3 -0.001605221938 0.000144666070 -0.009352486140 4 -0.005620493622 -0.010628900620 -0.005490097297 5 0.000144666070 -0.001605221938 -0.009352486140 6 -0.000408398165 -0.000408398165 0.009785263345 7 0.014440262060 0.014440262060 0.036558974046 8 0.015127862535 0.000124988700 -0.041144293371 9 -0.009976811395 -0.009976811395 0.068076980512 10 0.000124988700 0.015127862535 -0.041144293371 cartesian coordinates (angstrom) at end: 1 1.70804859644830 0.00000000000000 0.19565606995914 2 4.49502871452253 -1.69262411689678 0.14544013924285 3 6.28264907978940 -1.55917427149138 -0.06791933327386 4 4.49502871452253 1.69262411689678 0.14544013924285 5 6.28264907978940 1.55917427149138 -0.06791933327386 6 7.18336202107248 0.00000000000000 -0.13688347676542 7 8.97154901864390 0.00000000000000 -0.38692739570380 8 3.90276204432420 -1.13147750520553 1.77724626030917 9 3.36072109322073 0.00000000000000 1.37591829884596 10 3.90276204432420 1.13147750520553 1.77724626030917 cartesian forces (hartree/bohr) at end: 1 0.00002524918751 -0.00000000000000 -0.00007089790250 2 0.00080779976301 -0.00042347836628 0.00020015933802 3 0.00008583202643 -0.00014795916453 0.00032904899174 4 0.00080779976301 0.00042347836628 0.00020015933802 5 0.00008583202643 0.00014795916453 0.00032904899174 6 0.00005440470235 -0.00000000000000 -0.00030958632023 7 -0.00139537158736 -0.00000000000000 -0.00120303709399 8 -0.00073009011642 0.00126854556821 0.00138995590472 9 0.00098863435146 -0.00000000000000 -0.00225480715224 10 -0.00073009011642 -0.00126854556821 0.00138995590472 frms,max,avg= 8.1092037E-04 2.2548072E-03 -1.453E-05 0.000E+00 -1.695E-05 h/b cartesian forces (eV/Angstrom) at end: 1 0.00129836531552 -0.00000000000000 -0.00364571642230 2 0.04153873046038 -0.02177613131123 0.01029260612825 3 0.00441365988680 -0.00760836550839 0.01692037804634 4 0.04153873046038 0.02177613131123 0.01029260612825 5 0.00441365988680 0.00760836550839 0.01692037804634 6 0.00279760204233 -0.00000000000000 -0.01591956732243 7 -0.07175288594191 -0.00000000000000 -0.06186264946961 8 -0.03754274010252 0.06523123037055 0.07147440036703 9 0.05083761809472 -0.00000000000000 -0.11594683586889 10 -0.03754274010252 -0.06523123037055 0.07147440036703 frms,max,avg= 4.1699199E-02 1.1594684E-01 -7.472E-04 0.000E+00 -8.717E-04 e/A length scales= 11.826830830137 11.826830830137 29.966632172170 bohr = 6.258489325158 6.258489325158 15.857658763712 angstroms prteigrs : about to open file AlNandco2relaxAlo_EIG Fermi (or HOMO) energy (hartree) = -0.07613 Average Vxc (hartree)= -0.11367 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband= 24, wtk= 0.06250, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.92845 -0.85064 -0.64245 -0.60288 -0.60233 -0.45792 -0.38778 -0.35797 -0.35506 -0.33124 -0.30739 -0.27481 -0.24382 -0.20897 -0.20894 -0.19571 -0.19308 -0.18791 -0.18425 -0.14785 -0.14773 -0.08527 -0.02801 0.02551 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.01414966907946E+01 Hartree energy = 1.73239442653187E+02 XC energy = -2.05138974305614E+01 Ewald energy = 1.06888959297474E+02 PspCore energy = 9.72064981016930E-02 Loc. psp. energy= -3.85695094047762E+02 Spherical terms = 9.16537960129398E+00 >>>>>>>>> Etotal= -7.66765067374716E+01 "Double-counting" decomposition of free energy: Band energy = -1.57569622676834E+01 Ewald energy = 1.06888959297474E+02 PspCore energy = 9.72064981016930E-02 Dble-C XC-energy= -1.69823476890175E+02 Spherical terms = 1.91837660575472E+00 >>>> Etotal (DC)= -7.66758967565275E+01 >Total energy in eV = -2.08647385787722E+03 >Total DC energy in eV = -2.08645725945160E+03 -------------------------------------------------------------------------------- rms coord change= 6.7098E-03 atom, delta coord (reduced): 1 -0.004276679743 -0.004276679743 0.008194430563 2 0.009994349343 -0.012267353717 0.004994743567 3 -0.001539283188 -0.005467700179 -0.001075971853 4 -0.012267353717 0.009994349343 0.004994743567 5 -0.005467700179 -0.001539283188 -0.001075971853 6 -0.005721380643 -0.005721380643 -0.007273996196 7 -0.004430080514 -0.004430080514 -0.005961033155 8 0.012199225866 0.006526241155 -0.001371294373 9 0.004982661609 0.004982661609 -0.000054355905 10 0.006526241155 0.012199225866 -0.001371294373 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.70208688E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.46355093E-05 sigma(3 1)= 1.30192293E-07 sigma(3 3)= -4.39838025E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.3873E-01 GPa] - sigma(1 1)= -1.67761160E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.01901169E+00 sigma(3 1)= 3.83038887E-03 - sigma(3 3)= -1.29404793E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1826830830E+01 1.1826830830E+01 2.9966632172E+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 -7.6675896757E+01 fcart 2.5249187507E-05 -0.0000000000E+00 -7.0897902495E-05 8.0779976301E-04 -4.2347836628E-04 2.0015933802E-04 8.5832026426E-05 -1.4795916453E-04 3.2904899174E-04 8.0779976301E-04 4.2347836628E-04 2.0015933802E-04 8.5832026426E-05 1.4795916453E-04 3.2904899174E-04 5.4404702353E-05 -0.0000000000E+00 -3.0958632023E-04 -1.3953715874E-03 -0.0000000000E+00 -1.2030370940E-03 -7.3009011642E-04 1.2685455682E-03 1.3899559047E-03 9.8863435146E-04 -0.0000000000E+00 -2.2548071522E-03 -7.3009011642E-04 -1.2685455682E-03 1.3899559047E-03 - fftalg 112 ionmov 2 istwfk 4 0 5 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 4 0 0 0 4 0 0 0 1 kptrlen 4.73142144E+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 -5.7020868816E-06 -3.4635509333E-05 -4.3983802537E-06 0.0000000000E+00 1.3019229348E-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 1.7080485964E+00 0.0000000000E+00 1.9565606996E-01 4.4950287145E+00 -1.6926241169E+00 1.4544013924E-01 6.2826490798E+00 -1.5591742715E+00 -6.7919333274E-02 4.4950287145E+00 1.6926241169E+00 1.4544013924E-01 6.2826490798E+00 1.5591742715E+00 -6.7919333274E-02 7.1833620211E+00 0.0000000000E+00 -1.3688347677E-01 8.9715490186E+00 0.0000000000E+00 -3.8692739570E-01 3.9027620443E+00 -1.1314775052E+00 1.7772462603E+00 3.3607210932E+00 0.0000000000E+00 1.3759182988E+00 3.9027620443E+00 1.1314775052E+00 1.7772462603E+00 xcart 3.2277440689E+00 0.0000000000E+00 3.6973638846E-01 8.4943732299E+00 -3.1985960269E+00 2.7484203190E-01 1.1872486150E+01 -2.9464123666E+00 -1.2834893902E-01 8.4943732299E+00 3.1985960269E+00 2.7484203190E-01 1.1872486150E+01 2.9464123666E+00 -1.2834893902E-01 1.3574586933E+01 0.0000000000E+00 -2.5867228320E-01 1.6953770633E+01 0.0000000000E+00 -7.3118681119E-01 7.3751514256E+00 -2.1381826104E+00 3.3585087027E+00 6.3508424752E+00 0.0000000000E+00 2.6001087660E+00 7.3751514256E+00 2.1381826104E+00 3.3585087027E+00 xred 1.5757336856E-01 1.5757336856E-01 1.2338269657E-02 6.8513439296E-01 1.4422938251E-01 9.1716022781E-03 8.2872551899E-01 3.3046653332E-01 -4.2830618495E-03 1.4422938251E-01 6.8513439296E-01 9.1716022781E-03 3.3046653332E-01 8.2872551899E-01 -4.2830618495E-03 6.6268989864E-01 6.6268989864E-01 -8.6320104881E-03 8.2765631084E-01 8.2765631084E-01 -2.4400032910E-02 5.4083408068E-01 1.7925241251E-01 1.1207494667E-01 3.1003810111E-01 3.1003810111E-01 8.6766799522E-02 1.7925241251E-01 5.4083408068E-01 1.1207494667E-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= 111442.3 wall= 23678.3 ================================================================================ Calculation completed. .Delivered 1778 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 111442.3 wall= 23678.3