.Version 8.10.2 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 : Sat 3 Aug 2019. - ( at 22h49 ) - input file -> siliceneandco2relaxupper.in - output file -> siliceneandco2relaxupper.out - root for input files -> siliceneandco2relaxupperi - root for output files -> siliceneandco2relaxuppero - inpspheads : Reading pseudopotential header in XML form from siliconggapaw.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 = 128 mpssoang = 2 mqgrid = 9046 natom = 11 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 3 occopt = 1 xclevel = 2 - mband = 26 mffmem = 1 mkmem = 13 mpw = 28050 nfft = 524288 nkpt = 13 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 192 nfftf = 1555200 ================================================================================ P This job should need less than 618.672 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 144.669 Mbytes ; DEN or POT disk file : 11.867 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 = 8 - -outvars: echo values of preprocessed input variables -------- acell 1.4695594372E+01 1.4695594372E+01 3.0259267712E+01 Bohr amu 2.80855000E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 112 ionmov 2 istwfk 4 0 0 5 0 0 0 0 0 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -3.33333333E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 -3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 8.81716264E+01 P mkmem 13 natom 11 nband 26 ngfft 64 64 128 ngfftdg 90 90 192 nkpt 13 nstep 50 nsym 2 ntime 200 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.00000000E+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 typat 1 1 1 1 1 1 1 1 3 2 3 useylm 1 wtk 0.02778 0.11111 0.11111 0.05556 0.05556 0.11111 0.11111 0.11111 0.05556 0.05556 0.11111 0.05556 0.02778 xangst 2.2175484616E+00 1.6130148877E-17 8.8226244296E-02 4.5452331323E+00 8.1878245664E-17 -2.9317739095E-01 5.6880795328E+00 -2.0107364263E+00 3.1195267371E-01 7.9082893734E+00 -1.9307814978E+00 -4.3598046945E-01 5.6880795328E+00 2.0107364263E+00 3.1195267371E-01 7.9082893734E+00 1.9307814978E+00 -4.3598046945E-01 9.0481065781E+00 -1.1641558344E-16 1.2630555621E-01 1.1300753712E+01 -5.9317047323E-17 -4.4458855659E-01 5.5984674545E+00 1.1335400745E+00 2.0229030197E+00 5.2108290276E+00 -9.2332508116E-17 1.5292381456E+00 5.5984674545E+00 -1.1335400745E+00 2.0229030197E+00 xcart 4.1905592789E+00 3.0481563860E-17 1.6672343945E-01 8.5892458302E+00 1.5472746055E-16 -5.5402497724E-01 1.0748912539E+01 -3.7997411711E+00 5.8950511973E-01 1.4944501095E+01 -3.6486482532E+00 -8.2388368655E-01 1.0748912539E+01 3.7997411711E+00 5.8950511973E-01 1.4944501095E+01 3.6486482532E+00 -8.2388368655E-01 1.7098443454E+01 -2.1999357031E-16 2.3868291029E-01 2.1355329611E+01 -1.1209297445E-16 -8.4015061377E-01 1.0579570253E+01 2.1420803015E+00 3.8227327006E+00 9.8470397874E+00 -1.7448315350E-16 2.8898412872E+00 1.0579570253E+01 -2.1420803015E+00 3.8227327006E+00 xred 1.6464060175E-01 1.6464060175E-01 5.5098306092E-03 3.3745820258E-01 3.3745820258E-01 -1.8309265859E-02 6.8087145801E-01 1.6374488594E-01 1.9481803900E-02 8.3542814112E-01 3.3886459141E-01 -2.7227482647E-02 1.6374488594E-01 6.8087145801E-01 1.9481803900E-02 3.3886459141E-01 8.3542814112E-01 -2.7227482647E-02 6.7177143477E-01 6.7177143477E-01 7.8879275126E-03 8.3901791713E-01 8.3901791713E-01 -2.7765067607E-02 2.6989154102E-01 5.6141840918E-01 1.2633262434E-01 3.8687498450E-01 3.8687498450E-01 9.5502684160E-02 5.6141840918E-01 2.6989154102E-01 1.2633262434E-01 znucl 14.00000 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)= 12.7263847 -7.3477972 0.0000000 G(1)= 0.0392885 -0.0680476 0.0000000 R(2)= 12.7263847 7.3477972 0.0000000 G(2)= 0.0392885 0.0680476 0.0000000 R(3)= 0.0000000 0.0000000 30.2592677 G(3)= 0.0000000 0.0000000 0.0330477 Unit cell volume ucvol= 5.6591423E+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= 64 64 128 ecut(hartree)= 22.050 => boxcut(ratio)= 2.00116 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 192 ecut(hartree)= 44.100 => boxcut(ratio)= 2.04888 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is siliconggapaw.xml - pspatm: opening atomic psp file siliconggapaw.xml - pspatm : Reading pseudopotential header in XML form from siliconggapaw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90944987 1 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02 Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r) Radius for shape functions = 1.60149249 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 1772 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 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 3 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 2.46786396E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 27983.556 27983.532 ================================================================================ === [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 -69.642076605830 -6.964E+01 2.143E-02 3.324E+01 1.018E-01 1.018E-01 ETOT 2 -69.726827248534 -8.475E-02 1.271E-03 8.001E+00 1.585E-01 5.670E-02 ETOT 3 -69.716304976522 1.052E-02 9.975E-04 9.941E-01 6.934E-02 3.069E-02 ETOT 4 -69.714051695610 2.253E-03 6.965E-04 1.859E-01 4.018E-02 9.495E-03 ETOT 5 -69.714373467897 -3.218E-04 4.708E-04 3.319E-02 1.826E-02 9.664E-03 ETOT 6 -69.714479739900 -1.063E-04 5.542E-04 4.237E-02 9.272E-03 1.309E-02 ETOT 7 -69.714438823587 4.092E-05 1.686E-04 6.900E-03 1.018E-02 9.675E-03 ETOT 8 -69.714524792601 -8.597E-05 1.863E-04 8.227E-03 7.794E-03 7.954E-03 ETOT 9 -69.714560853956 -3.606E-05 1.093E-04 1.184E-03 6.111E-03 7.992E-03 ETOT 10 -69.714651701017 -9.085E-05 1.059E-04 2.250E-03 4.686E-03 5.946E-03 ETOT 11 -69.714756671104 -1.050E-04 4.930E-05 5.070E-04 3.914E-03 7.220E-03 ETOT 12 -69.714833554263 -7.688E-05 9.104E-05 3.813E-04 2.591E-03 4.922E-03 ETOT 13 -69.714874896850 -4.134E-05 2.773E-05 2.578E-04 2.314E-03 6.942E-03 ETOT 14 -69.714931490501 -5.659E-05 6.527E-05 1.148E-04 1.366E-03 5.576E-03 ETOT 15 -69.714948485459 -1.699E-05 1.738E-05 1.546E-04 1.271E-03 6.848E-03 ETOT 16 -69.714965027776 -1.654E-05 4.028E-05 6.808E-05 1.134E-03 5.713E-03 ETOT 17 -69.714987348469 -2.232E-05 9.890E-06 9.852E-05 9.636E-04 6.677E-03 ETOT 18 -69.715010297155 -2.295E-05 2.308E-05 2.305E-05 8.445E-04 5.832E-03 ETOT 19 -69.715018646908 -8.350E-06 5.314E-06 3.845E-05 7.117E-04 6.544E-03 ETOT 20 -69.715030254210 -1.161E-05 1.236E-05 1.472E-05 6.437E-04 5.900E-03 ETOT 21 -69.715038572728 -8.319E-06 2.719E-06 8.045E-06 5.056E-04 6.406E-03 ETOT 22 -69.715041153044 -2.580E-06 6.444E-06 9.642E-06 4.501E-04 5.956E-03 ETOT 23 -69.715042638266 -1.485E-06 1.662E-06 4.432E-06 3.781E-04 6.334E-03 At SCF step 23, forces are converged : for the second time, max diff in force= 3.781E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42584671E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.12160599E-06 sigma(3 1)= -1.06504762E-06 sigma(3 3)= 1.03263123E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.50414230 2 1.90945 1.56933809 3 1.90945 1.49699845 4 1.90945 1.51519572 5 1.90945 1.49699845 6 1.90945 1.51519572 7 1.90945 1.49094494 8 1.90945 1.51660058 9 1.41465 4.65119038 10 1.50737 2.70596543 11 1.41465 4.65119038 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.434809458248220 Compensation charge over fine fft grid = 0.434316924711557 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09629 0.00000 0.00018 0.00007 0.00000 -0.00136 -0.00110 -4.09629 33.40920 0.00000 -0.00122 -0.00113 0.00000 0.01012 0.01448 0.00000 0.00000 0.12772 0.00000 0.00000 -1.13577 0.00000 0.00000 0.00018 -0.00122 0.00000 0.12779 0.00000 0.00000 -1.13695 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12774 0.00000 -0.00001 -1.13612 0.00000 0.00000 -1.13577 0.00000 0.00000 8.85977 0.00000 0.00000 -0.00136 0.01012 0.00000 -1.13695 -0.00001 0.00000 8.87367 0.00007 -0.00110 0.01448 0.00000 -0.00001 -1.13612 0.00000 0.00007 8.86396 Atom # 11 0.65145 -1.87854 -0.00209 0.00216 0.00099 0.01484 -0.01541 -0.00704 -1.87854 5.48770 0.00563 -0.00588 -0.00269 -0.04030 0.04213 0.01927 -0.00209 0.00563 -0.37188 0.00063 0.00109 1.30676 -0.00329 -0.00584 0.00216 -0.00588 0.00063 -0.37001 0.00020 -0.00329 1.29674 -0.00125 0.00099 -0.00269 0.00109 0.00020 -0.36936 -0.00584 -0.00125 1.29337 0.01484 -0.04030 1.30676 -0.00329 -0.00584 -2.07425 0.01638 0.02996 -0.01541 0.04213 -0.00329 1.29674 -0.00125 0.01638 -2.02287 0.00723 -0.00704 0.01927 -0.00584 -0.00125 1.29337 0.02996 0.00723 -2.00608 Augmentation waves occupancies Rhoij: Atom # 1 1.49411 -0.01011 0.00000 0.11026 -0.04410 0.00000 -0.00055 -0.00043 -0.01011 0.00013 0.00000 0.00453 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.25552 0.00000 0.00000 0.00865 0.00000 0.00000 0.11026 0.00453 0.00000 0.80878 0.00725 0.00000 0.00355 0.00016 -0.04410 -0.00051 0.00000 0.00725 1.10572 0.00000 0.00018 0.00774 0.00000 0.00000 0.00865 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00055 0.00003 0.00000 0.00355 0.00018 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00016 0.00774 0.00000 0.00000 0.00006 Atom # 11 2.00285 0.02933 0.01699 0.01890 0.00962 0.01150 -0.00898 -0.00413 0.02933 0.00247 0.03007 -0.02811 -0.01303 0.00147 -0.00128 -0.00059 0.01699 0.03007 1.84698 -0.05367 -0.00059 0.05407 -0.00718 -0.00979 0.01890 -0.02811 -0.05367 1.81354 0.09502 -0.00711 0.03419 0.00168 0.00962 -0.01303 -0.00059 0.09502 1.76379 -0.00987 0.00169 0.02751 0.01150 0.00147 0.05407 -0.00711 -0.00987 0.00202 -0.00044 -0.00051 -0.00898 -0.00128 -0.00718 0.03419 0.00169 -0.00044 0.00112 0.00018 -0.00413 -0.00059 -0.00979 0.00168 0.02751 -0.00051 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.19055927890911E+00 3.04815638598684E-17 1.66723439451794E-01 8.58924583015153E+00 1.54727460546786E-16 -5.54024977240132E-01 1.07489125389775E+01 -3.79974117106434E+00 5.89505119726664E-01 1.49445010952965E+01 -3.64864825320478E+00 -8.23883686547976E-01 1.07489125389775E+01 3.79974117106434E+00 5.89505119726664E-01 1.49445010952965E+01 3.64864825320478E+00 -8.23883686547976E-01 1.70984434537683E+01 -2.19993570310749E-16 2.38682910294714E-01 2.13553296110062E+01 -1.12092974451964E-16 -8.40150613766553E-01 1.05795702529189E+01 2.14208030154430E+00 3.82273270060134E+00 9.84703978736922E+00 -1.74483153501745E-16 2.88984128719397E+00 1.05795702529189E+01 -2.14208030154430E+00 3.82273270060134E+00 Reduced coordinates (xred) 1.64640601753423E-01 1.64640601753423E-01 5.50983060924800E-03 3.37458202584442E-01 3.37458202584442E-01 -1.83092658592148E-02 6.80871458006739E-01 1.63744885935236E-01 1.94818039002699E-02 8.35428141120015E-01 3.38864591412245E-01 -2.72274826474813E-02 1.63744885935236E-01 6.80871458006739E-01 1.94818039002699E-02 3.38864591412245E-01 8.35428141120015E-01 -2.72274826474813E-02 6.71771434768514E-01 6.71771434768514E-01 7.88792751259462E-03 8.39017917129673E-01 8.39017917129673E-01 -2.77650676073528E-02 2.69891541018051E-01 5.61418409183446E-01 1.26332624338862E-01 3.86874984501926E-01 3.86874984501926E-01 9.55026841600984E-02 5.61418409183446E-01 2.69891541018051E-01 1.26332624338862E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.33384E-03 2.42638E-03 (free atoms) -1.43325978396531E-04 7.98920759307169E-20 -2.14736638165970E-03 -6.43173491538407E-04 8.25517645375505E-20 2.89789452398174E-03 -3.55790464862695E-04 3.13363406885694E-03 1.02551664437745E-03 -4.22102693927114E-05 5.77716825762255E-04 3.67262206079974E-03 -3.55790464862695E-04 -3.13363406885694E-03 1.02551664437745E-03 -4.22102693927114E-05 -5.77716825762254E-04 3.67262206079974E-03 1.30805417162523E-03 4.00631086571009E-20 -2.80600588519246E-03 -1.33073246193028E-03 9.94514254833584E-20 2.11791780413708E-03 5.25174271795750E-04 6.33383987358887E-03 -4.01279954754990E-03 5.54830685159306E-04 7.58310452405849E-20 -1.43311837652123E-03 5.25174271795750E-04 -6.33383987358888E-03 -4.01279954754990E-03 Reduced forces (fred) 1.82402154232233E-03 1.82402154232233E-03 6.49777342179168E-02 8.18527329896196E-03 8.18527329896196E-03 -8.76881662016642E-02 2.75532339307784E-02 -1.84973812553203E-02 -3.10313826851032E-02 4.78213019431624E-03 -3.70776193894631E-03 -1.11130854141928E-01 -1.84973812553203E-02 2.75532339307784E-02 -3.10313826851032E-02 -3.70776193894630E-03 4.78213019431623E-03 -1.11130854141928E-01 -1.66468006307135E-02 -1.66468006307135E-02 8.49076832808684E-02 1.69354132780664E-02 1.69354132780664E-02 -6.40866418269287E-02 3.98562009684925E-02 -5.32233406307616E-02 1.21424375783021E-01 -7.06098875719608E-03 -7.06098875719608E-03 4.33651126178271E-02 -5.32233406307616E-02 3.98562009684925E-02 1.21424375783021E-01 Scale of Primitive Cell (acell) [bohr] 1.46955943719672E+01 1.46955943719672E+01 3.02592677117798E+01 Real space primitive translations (rprimd) [bohr] 1.27263847261236E+01 -7.34779718598360E+00 0.00000000000000E+00 1.27263847261236E+01 7.34779718598360E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02592677117798E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.65914234366599E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46952710653346E+01 1.46952710653346E+01 3.02592677117798E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.42584671024731E-05 0.00000000000000E+00 -1.06504761917984E-06 0.00000000000000E+00 9.12160599379350E-06 0.00000000000000E+00 -1.06504761917984E-06 0.00000000000000E+00 1.03263122855045E-05 Total energy (etotal) [Ha]= -6.97150426382656E+01 --- Iteration: ( 2/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.715324616853 -6.972E+01 4.255E-06 3.657E-02 1.275E-02 1.908E-02 ETOT 2 -69.715235416307 8.920E-05 1.178E-06 6.946E-03 1.454E-02 6.761E-03 ETOT 3 -69.715224683482 1.073E-05 2.101E-06 1.273E-03 3.759E-03 4.951E-03 ETOT 4 -69.715223103616 1.580E-06 7.130E-07 3.379E-04 1.568E-03 3.731E-03 ETOT 5 -69.715223551989 -4.484E-07 7.542E-07 2.484E-05 3.697E-04 4.101E-03 ETOT 6 -69.715224011138 -4.591E-07 5.101E-07 8.385E-06 9.574E-05 4.114E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 9.574E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43835588E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08846508E-05 sigma(3 1)= -8.72716012E-07 sigma(3 3)= 9.97384941E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.50376914 2 1.90945 1.56998190 3 1.90945 1.49798354 4 1.90945 1.51552852 5 1.90945 1.49798354 6 1.90945 1.51552852 7 1.90945 1.49007194 8 1.90945 1.51620618 9 1.41465 4.64624627 10 1.50737 2.70057127 11 1.41465 4.64624627 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431100830283859 Compensation charge over fine fft grid = 0.429896125519320 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09642 0.00000 0.00017 0.00007 0.00000 -0.00131 -0.00110 -4.09642 33.41060 0.00000 -0.00118 -0.00114 0.00000 0.00967 0.01460 0.00000 0.00000 0.12772 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00017 -0.00118 0.00000 0.12780 0.00000 0.00000 -1.13701 -0.00001 0.00007 -0.00114 0.00000 0.00000 0.12774 0.00000 -0.00001 -1.13617 0.00000 0.00000 -1.13582 0.00000 0.00000 8.86033 0.00000 0.00000 -0.00131 0.00967 0.00000 -1.13701 -0.00001 0.00000 8.87426 0.00006 -0.00110 0.01460 0.00000 -0.00001 -1.13617 0.00000 0.00006 8.86456 Atom # 11 0.65152 -1.87876 -0.00208 0.00216 0.00098 0.01476 -0.01540 -0.00698 -1.87876 5.48842 0.00560 -0.00588 -0.00267 -0.04012 0.04211 0.01912 -0.00208 0.00560 -0.37198 0.00062 0.00108 1.30731 -0.00321 -0.00580 0.00216 -0.00588 0.00062 -0.37011 0.00021 -0.00321 1.29729 -0.00129 0.00098 -0.00267 0.00108 0.00021 -0.36946 -0.00580 -0.00129 1.29390 0.01476 -0.04012 1.30731 -0.00321 -0.00580 -2.07722 0.01600 0.02977 -0.01540 0.04211 -0.00321 1.29729 -0.00129 0.01600 -2.02585 0.00741 -0.00698 0.01912 -0.00580 -0.00129 1.29390 0.02977 0.00741 -2.00897 Augmentation waves occupancies Rhoij: Atom # 1 1.48842 -0.01053 0.00000 0.11226 -0.04399 0.00000 -0.00053 -0.00042 -0.01053 0.00014 0.00000 0.00487 -0.00045 0.00000 0.00003 -0.00000 0.00000 0.00000 1.25621 0.00000 0.00000 0.00867 0.00000 0.00000 0.11226 0.00487 0.00000 0.81106 0.00741 0.00000 0.00355 0.00016 -0.04399 -0.00045 0.00000 0.00741 1.10525 0.00000 0.00018 0.00775 0.00000 0.00000 0.00867 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00053 0.00003 0.00000 0.00355 0.00018 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00016 0.00775 0.00000 0.00000 0.00006 Atom # 11 2.00237 0.02919 0.01551 0.01903 0.00987 0.01136 -0.00896 -0.00408 0.02919 0.00246 0.02998 -0.02808 -0.01292 0.00146 -0.00128 -0.00059 0.01551 0.02998 1.84388 -0.05222 -0.00005 0.05402 -0.00703 -0.00972 0.01903 -0.02808 -0.05222 1.81375 0.09484 -0.00695 0.03416 0.00163 0.00987 -0.01292 -0.00005 0.09484 1.76343 -0.00980 0.00164 0.02742 0.01136 0.00146 0.05402 -0.00695 -0.00980 0.00201 -0.00043 -0.00051 -0.00896 -0.00128 -0.00703 0.03416 0.00164 -0.00043 0.00112 0.00018 -0.00408 -0.00059 -0.00972 0.00163 0.02742 -0.00051 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.19027470915569E+00 -1.08404242340364E-16 1.64570525805591E-01 8.58831316590896E+00 7.03986404760353E-17 -5.51108506214306E-01 1.07481944535166E+01 -3.79647956707870E+00 5.90510731717832E-01 1.49439551613366E+01 -3.64794757310762E+00 -8.20183418136942E-01 1.07481944535166E+01 3.79647956707870E+00 5.90510731717832E-01 1.49439551613366E+01 3.64794757310762E+00 -8.20183418136942E-01 1.70991751371257E+01 3.39985805158928E-16 2.35868953851679E-01 2.13532791124286E+01 -1.27038643438173E-16 -8.38004448909403E-01 1.05797388104169E+01 2.14834172614288E+00 3.81859118580914E+00 9.84726269123510E+00 -4.48763889052505E-17 2.88831081101857E+00 1.05797388104169E+01 -2.14834172614288E+00 3.81859118580914E+00 Reduced coordinates (xred) 1.64634970697098E-01 1.64634970697098E-01 5.43886503261497E-03 3.37432933291340E-01 3.37432933291340E-01 -1.82134970338889E-02 6.80644243255788E-01 1.63944143770494E-01 1.95156948937383E-02 8.35387170497405E-01 3.38902245282274E-01 -2.71061108384943E-02 1.63944143770494E-01 6.80644243255788E-01 1.95156948937383E-02 3.38902245282274E-01 8.35387170497405E-01 -2.71061108384943E-02 6.71822826196629E-01 6.71822826196629E-01 7.79519539786139E-03 8.38965634706559E-01 8.38965634706559E-01 -2.76950752392522E-02 2.69481171670666E-01 5.61870045102847E-01 1.26200010437370E-01 3.86896782942610E-01 3.86896782942610E-01 9.54553228561114E-02 5.61870045102847E-01 2.69481171670666E-01 1.26200010437370E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.11384E-03 1.92582E-03 (free atoms) -2.90972428638280E-04 3.10896157055296E-20 -1.97587216261167E-03 -7.51559445492738E-04 6.44493720290538E-20 2.43362372134370E-03 -3.95611755104596E-04 2.42947141854104E-03 8.18132767120148E-04 -4.78317865528973E-06 5.57937697884686E-04 3.48715375810566E-03 -3.95611755104596E-04 -2.42947141854104E-03 8.18132767120148E-04 -4.78317865528972E-06 -5.57937697884686E-04 3.48715375810566E-03 1.19283702704805E-03 7.52177702070453E-20 -2.55904206610565E-03 -8.00884276331159E-04 -1.20006383440711E-21 2.07611096079587E-03 2.16712541807482E-04 3.56966173747209E-03 -4.11384116802701E-03 1.01794390731894E-03 2.28498743737414E-20 -3.57711167819851E-04 2.16712541807482E-04 -3.56966173747209E-03 -4.11384116802701E-03 Reduced forces (fred) 3.70290225588774E-03 3.70290225588774E-03 5.97864294803602E-02 9.56431225863122E-03 9.56431225863122E-03 -7.36371895667232E-02 2.28851992468749E-02 -1.28161238551745E-02 -2.47552639854737E-02 4.16034538332064E-03 -4.03860434334736E-03 -1.05515162464047E-01 -1.28161238551745E-02 2.28851992468749E-02 -2.47552639854737E-02 -4.03860434334736E-03 4.16034538332064E-03 -1.05515162464047E-01 -1.51799912418972E-02 -1.51799912418972E-02 7.74321289188435E-02 1.01920178740314E-02 1.01920178740314E-02 -6.28194798731116E-02 2.34703921587433E-02 -2.89861406005702E-02 1.24477625394831E-01 -1.29543091365000E-02 -1.29543091365000E-02 1.08237131500101E-02 -2.89861406005702E-02 2.34703921587433E-02 1.24477625394831E-01 Scale of Primitive Cell (acell) [bohr] 1.46950990365999E+01 1.46950990365999E+01 3.02582477812409E+01 Real space primitive translations (rprimd) [bohr] 1.27259557656955E+01 -7.34754951829994E+00 0.00000000000000E+00 1.27259557656955E+01 7.34754951829994E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02582477812409E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.65857011525587E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46947757408648E+01 1.46947757408648E+01 3.02582477812409E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.43835588411466E-05 0.00000000000000E+00 -8.72716011532882E-07 0.00000000000000E+00 1.08846508240001E-05 0.00000000000000E+00 -8.72716011532882E-07 0.00000000000000E+00 9.97384941298614E-06 Total energy (etotal) [Ha]= -6.97152240111381E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.81373E-04 Relative =-2.60163E-06 --- Iteration: ( 3/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717060354761 -6.972E+01 5.407E-04 4.750E-01 4.594E-02 4.951E-02 ETOT 2 -69.715711546762 1.349E-03 1.504E-05 5.534E-02 4.868E-02 1.183E-02 ETOT 3 -69.715604457310 1.071E-04 4.405E-05 1.286E-02 1.324E-02 2.012E-03 ETOT 4 -69.715578935734 2.552E-05 1.161E-05 1.898E-03 3.590E-03 3.977E-03 ETOT 5 -69.715577995023 9.407E-07 1.586E-05 5.407E-04 1.110E-03 3.647E-03 ETOT 6 -69.715576922722 1.072E-06 2.564E-06 1.452E-04 5.655E-04 3.341E-03 ETOT 7 -69.715579295394 -2.373E-06 2.762E-06 9.190E-05 2.044E-04 3.402E-03 ETOT 8 -69.715581657329 -2.362E-06 2.359E-06 7.240E-05 1.354E-04 3.511E-03 At SCF step 8, 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)= 2.37283678E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.45742654E-05 sigma(3 1)= -6.12876256E-07 sigma(3 3)= 1.59420887E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.50578781 2 1.90945 1.57506122 3 1.90945 1.50572729 4 1.90945 1.51807432 5 1.90945 1.50572729 6 1.90945 1.51807432 7 1.90945 1.49522486 8 1.90945 1.51855136 9 1.41465 4.64020784 10 1.50737 2.68560299 11 1.41465 4.64020784 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429546555791547 Compensation charge over fine fft grid = 0.429281800373490 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44964 -4.09713 0.00000 0.00016 0.00007 0.00000 -0.00118 -0.00114 -4.09713 33.41897 0.00000 -0.00105 -0.00117 0.00000 0.00819 0.01503 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13601 0.00000 0.00000 0.00016 -0.00105 0.00000 0.12781 0.00000 0.00000 -1.13720 -0.00001 0.00007 -0.00117 0.00000 0.00000 0.12776 0.00000 -0.00001 -1.13637 0.00000 0.00000 -1.13601 0.00000 0.00000 8.86282 0.00000 0.00000 -0.00118 0.00819 0.00000 -1.13720 -0.00001 0.00000 8.87678 0.00003 -0.00114 0.01503 0.00000 -0.00001 -1.13637 0.00000 0.00003 8.86719 Atom # 11 0.65189 -1.87996 -0.00206 0.00216 0.00095 0.01464 -0.01541 -0.00681 -1.87996 5.49239 0.00556 -0.00588 -0.00260 -0.03983 0.04212 0.01864 -0.00206 0.00556 -0.37267 0.00057 0.00106 1.31104 -0.00294 -0.00568 0.00216 -0.00588 0.00057 -0.37077 0.00023 -0.00294 1.30086 -0.00143 0.00095 -0.00260 0.00106 0.00023 -0.37011 -0.00568 -0.00143 1.29741 0.01464 -0.03983 1.31104 -0.00294 -0.00568 -2.09704 0.01461 0.02916 -0.01541 0.04212 -0.00294 1.30086 -0.00143 0.01461 -2.04469 0.00814 -0.00681 0.01864 -0.00568 -0.00143 1.29741 0.02916 0.00814 -2.02755 Augmentation waves occupancies Rhoij: Atom # 1 1.48418 -0.01060 0.00000 0.11405 -0.04434 0.00000 -0.00049 -0.00041 -0.01060 0.00015 0.00000 0.00521 -0.00037 0.00000 0.00003 0.00000 0.00000 0.00000 1.25938 0.00000 0.00000 0.00873 0.00000 0.00000 0.11405 0.00521 0.00000 0.82075 0.00800 0.00000 0.00357 0.00016 -0.04434 -0.00037 0.00000 0.00800 1.10462 0.00000 0.00018 0.00780 0.00000 0.00000 0.00873 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00049 0.00003 0.00000 0.00357 0.00018 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00016 0.00780 0.00000 0.00000 0.00006 Atom # 11 2.00160 0.02915 0.01123 0.01820 0.01024 0.01105 -0.00898 -0.00393 0.02915 0.00246 0.02986 -0.02799 -0.01253 0.00144 -0.00127 -0.00057 0.01123 0.02986 1.83800 -0.04796 0.00043 0.05420 -0.00641 -0.00952 0.01820 -0.02799 -0.04796 1.81837 0.09486 -0.00629 0.03417 0.00140 0.01024 -0.01253 0.00043 0.09486 1.76501 -0.00959 0.00141 0.02722 0.01105 0.00144 0.05420 -0.00629 -0.00959 0.00202 -0.00041 -0.00051 -0.00898 -0.00127 -0.00641 0.03417 0.00141 -0.00041 0.00112 0.00017 -0.00393 -0.00057 -0.00952 0.00140 0.02722 -0.00051 0.00017 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.18807567122281E+00 -8.97676185033261E-17 1.53898291310106E-01 8.58281637649109E+00 -8.24861283012430E-17 -5.37683638788351E-01 1.07441284680534E+01 -3.78226912788881E+00 5.94923320138173E-01 1.49411193370403E+01 -3.64428875334321E+00 -8.01349601518287E-01 1.07441284680534E+01 3.78226912788881E+00 5.94923320138173E-01 1.49411193370403E+01 3.64428875334321E+00 -8.01349601518287E-01 1.71024301762704E+01 -2.11174477239205E-16 2.22021474044114E-01 2.13446035968302E+01 -3.14985906579242E-16 -8.26784940388391E-01 1.05791854392732E+01 2.16925703161472E+00 3.79611485963206E+00 9.85044476483428E+00 -1.31266820460136E-17 2.88495820065461E+00 1.05791854392732E+01 -2.16925703161472E+00 3.79611485963206E+00 Reduced coordinates (xred) 1.64579171479850E-01 1.64579171479850E-01 5.08710591334132E-03 3.37279676657361E-01 3.37279676657361E-01 -1.77731253225907E-02 6.79643840027231E-01 1.64782049263833E-01 1.96651822063524E-02 8.35182056160656E-01 3.39102858683633E-01 -2.64886001126751E-02 1.64782049263833E-01 6.79643840027231E-01 1.96651822063524E-02 3.39102858683633E-01 8.35182056160656E-01 -2.64886001126751E-02 6.72075676197308E-01 6.72075676197308E-01 7.33891678642957E-03 8.38780731606616E-01 8.38780731606616E-01 -2.73293648909742E-02 2.68085991129380E-01 5.63376337257304E-01 1.25480524739841E-01 3.87093778950539E-01 3.87093778950539E-01 9.53622538454319E-02 5.63376337257304E-01 2.68085991129380E-01 1.25480524739841E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.51141E-03 1.36580E-03 (free atoms) -7.92895104747188E-04 -2.68875083312973E-20 -1.24275963245586E-03 -1.33835612532077E-03 -5.49606771238474E-21 4.17973323945343E-04 -5.62039034206524E-04 -6.65827330085326E-04 -9.32283152508863E-04 -5.07690297104005E-05 3.88335657823165E-04 2.73278146276564E-03 -5.62039034206523E-04 6.65827330085326E-04 -9.32283152508863E-04 -5.07690297104004E-05 -3.88335657823165E-04 2.73278146276564E-03 6.02216823201917E-04 -4.34104624629553E-20 -1.41038135429466E-03 1.56893660174792E-03 8.14002683358777E-20 1.98273335059154E-03 4.50991075134114E-04 -3.51141203868766E-03 -1.57995267577586E-03 2.83731782683745E-04 3.52080676953847E-21 -1.88656956748208E-04 4.50991075134115E-04 3.51141203868766E-03 -1.57995267577586E-03 Reduced forces (fred) 1.00884719134399E-02 1.00884719134399E-02 3.75967371629795E-02 1.70286940853090E-02 1.70286940853090E-02 -1.26447888965110E-02 2.25986435071752E-03 1.20424436769183E-02 2.82040096338538E-02 3.49874925227280E-03 -2.20682065480901E-03 -8.26738040858531E-02 1.20424436769183E-02 2.25986435071752E-03 2.82040096338538E-02 -2.20682065480901E-03 3.49874925227280E-03 -8.26738040858531E-02 -7.66235971227328E-03 -7.66235971227328E-03 4.26677337211198E-02 -1.99625054385328E-02 -1.99625054385328E-02 -5.99828822080055E-02 -3.15337020984658E-02 2.00572513864810E-02 4.77977107799251E-02 -3.61008676105760E-03 -3.61008676105760E-03 5.70736756456556E-03 2.00572513864809E-02 -3.15337020984658E-02 4.77977107799251E-02 Scale of Primitive Cell (acell) [bohr] 1.46923667506215E+01 1.46923667506215E+01 3.02526218112535E+01 Real space primitive translations (rprimd) [bohr] 1.27235896060383E+01 -7.34618337531077E+00 0.00000000000000E+00 1.27235896060383E+01 7.34618337531077E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02526218112535E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.65541437797305E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46920435149974E+01 1.46920435149974E+01 3.02526218112535E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.37283677854230E-05 0.00000000000000E+00 -6.12876255825576E-07 0.00000000000000E+00 2.45742653665378E-05 0.00000000000000E+00 -6.12876255825576E-07 0.00000000000000E+00 1.59420886995478E-05 Total energy (etotal) [Ha]= -6.97155816573293E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.57646E-04 Relative =-5.13009E-06 --- Iteration: ( 4/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.715787479807 -6.972E+01 5.786E+00 3.321E-02 1.029E-02 1.187E-02 ETOT 2 -69.715664927005 1.226E-04 7.588E+00 2.842E-03 9.004E-03 3.418E-03 ETOT 3 -69.715658325166 6.602E-06 1.187E+00 4.601E-04 3.602E-03 4.022E-03 ETOT 4 -69.715658522265 -1.971E-07 5.876E-01 1.080E-04 6.036E-04 4.500E-03 ETOT 5 -69.715659325779 -8.035E-07 2.824E-01 5.989E-05 2.442E-04 4.340E-03 ETOT 6 -69.715660365123 -1.039E-06 2.987E-01 2.670E-05 2.399E-04 4.332E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.399E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.92349105E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.02155615E-05 sigma(3 1)= -7.09570290E-07 sigma(3 3)= 1.09598142E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.50655862 2 1.90945 1.57785542 3 1.90945 1.50728004 4 1.90945 1.51838375 5 1.90945 1.50728004 6 1.90945 1.51838375 7 1.90945 1.49423639 8 1.90945 1.52105187 9 1.41465 4.64324816 10 1.50737 2.68614943 11 1.41465 4.64324816 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429664510180840 Compensation charge over fine fft grid = 0.429236619317716 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44962 -4.09675 0.00000 0.00016 0.00007 0.00000 -0.00113 -0.00114 -4.09675 33.41402 0.00000 -0.00101 -0.00118 0.00000 0.00772 0.01510 0.00000 0.00000 0.12773 0.00000 0.00000 -1.13594 0.00000 0.00000 0.00016 -0.00101 0.00000 0.12781 0.00000 0.00000 -1.13714 -0.00001 0.00007 -0.00118 0.00000 0.00000 0.12776 0.00000 -0.00001 -1.13631 0.00000 0.00000 -1.13594 0.00000 0.00000 8.86166 0.00000 0.00000 -0.00113 0.00772 0.00000 -1.13714 -0.00001 0.00000 8.87563 0.00003 -0.00114 0.01510 0.00000 -0.00001 -1.13631 0.00000 0.00003 8.86607 Atom # 11 0.65191 -1.88004 -0.00206 0.00216 0.00095 0.01465 -0.01541 -0.00679 -1.88004 5.49267 0.00557 -0.00588 -0.00259 -0.03987 0.04211 0.01860 -0.00206 0.00557 -0.37276 0.00055 0.00106 1.31154 -0.00287 -0.00566 0.00216 -0.00588 0.00055 -0.37085 0.00024 -0.00287 1.30127 -0.00146 0.00095 -0.00259 0.00106 0.00024 -0.37018 -0.00566 -0.00146 1.29781 0.01465 -0.03987 1.31154 -0.00287 -0.00566 -2.09958 0.01430 0.02907 -0.01541 0.04211 -0.00287 1.30127 -0.00146 0.01430 -2.04682 0.00829 -0.00679 0.01860 -0.00566 -0.00146 1.29781 0.02907 0.00829 -2.02961 Augmentation waves occupancies Rhoij: Atom # 1 1.48112 -0.01072 0.00000 0.11381 -0.04437 0.00000 -0.00048 -0.00041 -0.01072 0.00015 0.00000 0.00524 -0.00035 0.00000 0.00003 0.00000 0.00000 0.00000 1.26093 0.00000 0.00000 0.00876 0.00000 0.00000 0.11381 0.00524 0.00000 0.82459 0.00818 0.00000 0.00358 0.00015 -0.04437 -0.00035 0.00000 0.00818 1.10532 0.00000 0.00018 0.00782 0.00000 0.00000 0.00876 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00048 0.00003 0.00000 0.00358 0.00018 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00015 0.00782 0.00000 0.00000 0.00006 Atom # 11 2.00170 0.02930 0.01067 0.01762 0.01019 0.01103 -0.00901 -0.00392 0.02930 0.00247 0.02988 -0.02794 -0.01247 0.00144 -0.00127 -0.00057 0.01067 0.02988 1.83841 -0.04718 0.00003 0.05438 -0.00625 -0.00950 0.01762 -0.02794 -0.04718 1.82051 0.09504 -0.00612 0.03425 0.00135 0.01019 -0.01247 0.00003 0.09504 1.76629 -0.00956 0.00136 0.02725 0.01103 0.00144 0.05438 -0.00612 -0.00956 0.00203 -0.00040 -0.00051 -0.00901 -0.00127 -0.00625 0.03425 0.00136 -0.00040 0.00112 0.00017 -0.00392 -0.00057 -0.00950 0.00135 0.02725 -0.00051 0.00017 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.18616574001567E+00 -9.11055215515361E-17 1.48960180184440E-01 8.57884860929931E+00 -1.21023750712358E-16 -5.32727137079352E-01 1.07413553040468E+01 -3.77802593858948E+00 5.95203997490130E-01 1.49389886635976E+01 -3.64238095901273E+00 -7.91989523221019E-01 1.07413553040468E+01 3.77802593858948E+00 5.95203997490130E-01 1.49389886635976E+01 3.64238095901273E+00 -7.91989523221019E-01 1.71029004236351E+01 2.42260208362451E-16 2.15848608671854E-01 2.13419020205804E+01 -1.02652942109489E-16 -8.20780253653401E-01 1.05788979747796E+01 2.17266433927532E+00 3.78695539317572E+00 9.85077300508118E+00 1.70583860146809E-16 2.88291149963322E+00 1.05788979747796E+01 -2.17266433927532E+00 3.78695539317572E+00 Reduced coordinates (xred) 1.64526485166380E-01 1.64526485166380E-01 4.92454624092055E-03 3.37169595310199E-01 3.37169595310199E-01 -1.76116826462763E-02 6.79338420825362E-01 1.64984304959237E-01 1.96771352235990E-02 8.35082012239440E-01 3.39195094501638E-01 -2.61827625651189E-02 1.64984304959237E-01 6.79338420825362E-01 1.96771352235990E-02 3.39195094501638E-01 8.35082012239440E-01 -2.61827625651189E-02 6.72185543432578E-01 6.72185543432578E-01 7.13584296908593E-03 8.38788606157340E-01 8.38788606157340E-01 -2.71345691697336E-02 2.67879204427202E-01 5.63673585796389E-01 1.25194779725067E-01 3.87159314597945E-01 3.87159314597945E-01 9.53075578375836E-02 5.63673585796389E-01 2.67879204427202E-01 1.25194779725067E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.33162E-03 1.50015E-03 (free atoms) -8.96039587286971E-04 5.97889227216361E-21 -9.86569588207383E-04 -1.56144954978484E-03 1.01416699883684E-19 -5.53258190104717E-04 -5.63444792126381E-04 -1.43551092591978E-03 -1.56208384392035E-03 -1.05341947483907E-04 2.91461906609656E-04 2.33425839503347E-03 -5.63444792126381E-04 1.43551092591978E-03 -1.56208384392035E-03 -1.05341947483907E-04 -2.91461906609656E-04 2.33425839503347E-03 4.25984399393766E-04 3.52679188043677E-21 -9.67108177539713E-04 2.12253137813816E-03 -2.19568996494420E-20 1.71214279057420E-03 8.95385043283569E-04 -4.33162132095917E-03 1.26957341759264E-04 -5.44223247806676E-04 1.29898749385633E-21 -1.00347062046715E-03 8.95385043283569E-04 4.33162132095917E-03 1.26957341759264E-04 Reduced forces (fred) 1.13992899629664E-02 1.13992899629664E-02 2.98422588466525E-02 1.98645421843846E-02 1.98645421843846E-02 1.67352352185671E-02 -3.37602714369934E-03 1.77121583921391E-02 4.72507068610816E-02 3.48098699436730E-03 -8.00696030285035E-04 -7.06078355467384E-02 1.77121583921391E-02 -3.37602714369935E-03 4.72507068610816E-02 -8.00696030285035E-04 3.48098699436730E-03 -7.06078355467384E-02 -5.41931378622719E-03 -5.41931378622719E-03 2.92535801952855E-02 -2.70025465148813E-02 -2.70025465148813E-02 -5.17897662258012E-02 -4.32075212312379E-02 2.04255953393326E-02 -3.84027026633469E-03 6.92353183314070E-03 6.92353183314070E-03 3.03534898692791E-02 2.04255953393326E-02 -4.32075212312379E-02 -3.84027026633469E-03 Scale of Primitive Cell (acell) [bohr] 1.46903692302632E+01 1.46903692302632E+01 3.02485087756217E+01 Real space primitive translations (rprimd) [bohr] 1.27218597534079E+01 -7.34518461513159E+00 0.00000000000000E+00 1.27218597534079E+01 7.34518461513159E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02485087756217E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.65310802330386E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46900460385850E+01 1.46900460385850E+01 3.02485087756217E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.92349105157599E-05 0.00000000000000E+00 -7.09570290256042E-07 0.00000000000000E+00 2.02155614834561E-05 0.00000000000000E+00 -7.09570290256042E-07 0.00000000000000E+00 1.09598142042758E-05 Total energy (etotal) [Ha]= -6.97156603651230E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.87078E-05 Relative =-1.12898E-06 --- Iteration: ( 5/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.715958442269 -6.972E+01 6.951E-05 3.252E-02 9.661E-03 9.534E-03 ETOT 2 -69.715779327572 1.791E-04 8.955E-05 4.632E-03 7.403E-03 3.663E-03 ETOT 3 -69.715771617064 7.711E-06 5.738E-05 5.990E-04 3.462E-03 2.988E-03 ETOT 4 -69.715771854791 -2.377E-07 7.609E-05 2.333E-04 5.202E-04 3.508E-03 ETOT 5 -69.715774052952 -2.198E-06 5.243E-05 1.145E-04 3.780E-04 3.259E-03 ETOT 6 -69.715778221869 -4.169E-06 6.886E-05 6.272E-05 2.031E-04 3.154E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.031E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.43099154E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.40768953E-05 sigma(3 1)= -9.72906938E-07 sigma(3 3)= 1.49890010E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51112973 2 1.90945 1.58343410 3 1.90945 1.51190854 4 1.90945 1.52019520 5 1.90945 1.51190854 6 1.90945 1.52019520 7 1.90945 1.49816143 8 1.90945 1.51991482 9 1.41465 4.64500607 10 1.50737 2.69736043 11 1.41465 4.64500607 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430972072008296 Compensation charge over fine fft grid = 0.430631392868494 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44966 -4.09723 0.00000 0.00015 0.00007 0.00000 -0.00107 -0.00113 -4.09723 33.41962 0.00000 -0.00095 -0.00117 0.00000 0.00714 0.01498 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13608 0.00000 0.00000 0.00015 -0.00095 0.00000 0.12782 0.00000 0.00000 -1.13728 -0.00001 0.00007 -0.00117 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13645 0.00000 0.00000 -1.13608 0.00000 0.00000 8.86339 0.00000 0.00000 -0.00107 0.00714 0.00000 -1.13728 -0.00001 0.00000 8.87738 0.00003 -0.00113 0.01498 0.00000 -0.00001 -1.13645 0.00000 0.00003 8.86787 Atom # 11 0.65199 -1.88032 -0.00207 0.00217 0.00096 0.01469 -0.01545 -0.00686 -1.88032 5.49358 0.00558 -0.00590 -0.00262 -0.03998 0.04222 0.01878 -0.00207 0.00558 -0.37298 0.00055 0.00106 1.31269 -0.00286 -0.00569 0.00217 -0.00590 0.00055 -0.37106 0.00024 -0.00286 1.30237 -0.00145 0.00096 -0.00262 0.00106 0.00024 -0.37039 -0.00569 -0.00145 1.29889 0.01469 -0.03998 1.31269 -0.00286 -0.00569 -2.10553 0.01423 0.02919 -0.01545 0.04222 -0.00286 1.30237 -0.00145 0.01423 -2.05252 0.00827 -0.00686 0.01878 -0.00569 -0.00145 1.29889 0.02919 0.00827 -2.03518 Augmentation waves occupancies Rhoij: Atom # 1 1.47777 -0.01078 0.00000 0.11339 -0.04382 0.00000 -0.00047 -0.00041 -0.01078 0.00016 0.00000 0.00531 -0.00028 0.00000 0.00003 0.00000 0.00000 0.00000 1.26359 0.00000 0.00000 0.00882 0.00000 0.00000 0.11339 0.00531 0.00000 0.83031 0.00825 0.00000 0.00360 0.00015 -0.04382 -0.00028 0.00000 0.00825 1.10791 0.00000 0.00017 0.00787 0.00000 0.00000 0.00882 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00047 0.00003 0.00000 0.00360 0.00017 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00015 0.00787 0.00000 0.00000 0.00006 Atom # 11 2.00213 0.02949 0.01124 0.01691 0.01009 0.01108 -0.00907 -0.00397 0.02949 0.00248 0.02992 -0.02796 -0.01257 0.00145 -0.00128 -0.00058 0.01124 0.02992 1.84125 -0.04720 -0.00087 0.05458 -0.00618 -0.00956 0.01691 -0.02796 -0.04720 1.82220 0.09545 -0.00605 0.03436 0.00135 0.01009 -0.01257 -0.00087 0.09545 1.76805 -0.00962 0.00136 0.02736 0.01108 0.00145 0.05458 -0.00605 -0.00962 0.00204 -0.00040 -0.00051 -0.00907 -0.00128 -0.00618 0.03436 0.00136 -0.00040 0.00112 0.00017 -0.00397 -0.00058 -0.00956 0.00135 0.02736 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.18211213771079E+00 8.48067074673479E-17 1.41390648627411E-01 8.57082603108319E+00 1.59235485531612E-16 -5.27719600863567E-01 1.07362775646316E+01 -3.77489227191289E+00 5.92820367371242E-01 1.49350514815592E+01 -3.63934704668546E+00 -7.76879018436588E-01 1.07362775646316E+01 3.77489227191289E+00 5.92820367371242E-01 1.49350514815592E+01 3.63934704668546E+00 -7.76879018436588E-01 1.71028300761571E+01 -3.00928501357629E-17 2.06845413040068E-01 2.13403959264184E+01 1.31589364318982E-16 -8.10750995177873E-01 1.05795059419966E+01 2.17061003390746E+00 3.77648261330682E+00 9.84898740746783E+00 -1.11298783794406E-16 2.87774822842702E+00 1.05795059419966E+01 -2.17061003390746E+00 3.77648261330682E+00 Reduced coordinates (xred) 1.64406864120153E-01 1.64406864120153E-01 4.67543032030075E-03 3.36935640243516E-01 3.36935640243516E-01 -1.74503494145241E-02 6.79089502390426E-01 1.65037899554766E-01 1.96030667304117E-02 8.34922336148509E-01 3.39328807150695E-01 -2.56894197265867E-02 1.65037899554766E-01 6.79089502390426E-01 1.96030667304117E-02 3.39328807150695E-01 8.34922336148509E-01 -2.56894197265867E-02 6.72345113620021E-01 6.72345113620021E-01 6.83985344951009E-03 8.38931969735615E-01 8.38931969735615E-01 -2.68094801308787E-02 2.68107672813115E-01 5.63693741682803E-01 1.24878706518079E-01 3.87182619954090E-01 3.87182619954090E-01 9.51598387304592E-02 5.63693741682803E-01 2.68107672813115E-01 1.24878706518079E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.15399E-03 1.36468E-03 (free atoms) -9.00837668782957E-04 3.27404422163616E-20 -5.81428771442407E-04 -1.75673087123523E-03 3.29775465941085E-20 -1.70941674151008E-03 -4.38019641270206E-04 -1.64111436613953E-03 -1.56784673549324E-03 -1.93748833837146E-04 1.44370401580242E-04 1.78519531714060E-03 -4.38019641270207E-04 1.64111436613953E-03 -1.56784673549324E-03 -1.93748833837146E-04 -1.44370401580242E-04 1.78519531714060E-03 3.37609490110157E-04 -1.99886765656498E-20 -3.08156508517218E-04 2.18729746016511E-03 4.66708781882207E-20 1.10658719909196E-03 1.43636524443153E-03 -3.15398948796399E-03 1.20211476110941E-03 -1.47653194890542E-03 -7.77398886252409E-20 -1.34651186313578E-03 1.43636524443153E-03 3.15398948796399E-03 1.20211476110941E-03 Reduced forces (fred) 1.14575634322998E-02 1.14575634322998E-02 1.75831068998998E-02 2.23434877205457E-02 2.23434877205457E-02 5.16948227860913E-02 -6.48029852856741E-03 1.76224565407359E-02 4.74135751563288E-02 3.52442158115318E-03 1.40407914777906E-03 -5.39864582562936E-02 1.76224565407359E-02 -6.48029852856741E-03 4.74135751563288E-02 1.40407914777906E-03 3.52442158115318E-03 -5.39864582562936E-02 -4.29398356921451E-03 -4.29398356921451E-03 9.31902426795341E-03 -2.78197729331277E-02 -2.78197729331277E-02 -3.34645307754983E-02 -4.14298667676921E-02 4.89221637778562E-03 -3.63533993993757E-02 1.87796969983025E-02 1.87796969983025E-02 4.07201418202348E-02 4.89221637778562E-03 -4.14298667676921E-02 -3.63533993993757E-02 Scale of Primitive Cell (acell) [bohr] 1.46868222998994E+01 1.46868222998994E+01 3.02412053952536E+01 Real space primitive translations (rprimd) [bohr] 1.27187881117129E+01 -7.34341114994969E+00 0.00000000000000E+00 1.27187881117129E+01 7.34341114994969E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02412053952536E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.64901425153477E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46864991862545E+01 1.46864991862545E+01 3.02412053952536E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.43099154400460E-05 0.00000000000000E+00 -9.72906937689098E-07 0.00000000000000E+00 2.40768952666291E-05 0.00000000000000E+00 -9.72906937689098E-07 0.00000000000000E+00 1.49890009668154E-05 Total energy (etotal) [Ha]= -6.97157782218691E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.17857E-04 Relative =-1.69053E-06 --- Iteration: ( 6/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.721020622762 -6.972E+01 1.565E+00 1.083E+00 4.921E-02 5.064E-02 ETOT 2 -69.716059643969 4.961E-03 3.330E+00 1.767E-01 3.929E-02 1.404E-02 ETOT 3 -69.715611251946 4.484E-04 2.862E-03 2.081E-02 1.847E-02 7.045E-03 ETOT 4 -69.715352701821 2.586E-04 2.307E-02 8.486E-03 3.546E-03 7.098E-03 ETOT 5 -69.715243555610 1.091E-04 3.525E-02 3.990E-03 1.869E-03 6.795E-03 ETOT 6 -69.715145171075 9.838E-05 9.907E-04 2.465E-03 9.482E-04 6.933E-03 ETOT 7 -69.715123073907 2.210E-05 1.510E-03 1.619E-03 9.390E-04 7.096E-03 ETOT 8 -69.715138197683 -1.512E-05 1.049E-04 1.137E-03 4.999E-04 7.259E-03 ETOT 9 -69.715201515532 -6.332E-05 4.323E-04 6.448E-04 5.556E-04 7.372E-03 ETOT 10 -69.715277333779 -7.582E-05 5.383E-05 3.857E-04 5.603E-04 7.481E-03 ETOT 11 -69.715367243268 -8.991E-05 2.159E-04 2.279E-04 3.080E-04 7.564E-03 ETOT 12 -69.715403259296 -3.602E-05 2.570E-05 1.575E-04 1.239E-04 7.533E-03 At SCF step 12, forces are converged : for the second time, max diff in force= 1.239E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.54521888E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.95697736E-05 sigma(3 1)= -1.99661678E-06 sigma(3 3)= 1.56536764E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.52109083 2 1.90945 1.59516048 3 1.90945 1.52707025 4 1.90945 1.53197319 5 1.90945 1.52707025 6 1.90945 1.53197319 7 1.90945 1.51272985 8 1.90945 1.53470080 9 1.41465 4.65160505 10 1.50737 2.71683768 11 1.41465 4.65160505 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.438577523598383 Compensation charge over fine fft grid = 0.438485404019362 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44972 -4.09764 0.00000 0.00012 0.00006 0.00000 -0.00083 -0.00108 -4.09764 33.42265 0.00000 -0.00072 -0.00112 0.00000 0.00476 0.01436 0.00000 0.00000 0.12778 0.00000 0.00000 -1.13633 0.00000 0.00000 0.00012 -0.00072 0.00000 0.12786 0.00000 0.00000 -1.13753 -0.00001 0.00006 -0.00112 0.00000 0.00000 0.12780 0.00000 -0.00001 -1.13673 0.00000 0.00000 -1.13633 0.00000 0.00000 8.86551 0.00000 0.00000 -0.00083 0.00476 0.00000 -1.13753 -0.00001 0.00000 8.87947 0.00006 -0.00108 0.01436 0.00000 -0.00001 -1.13673 0.00000 0.00006 8.87029 Atom # 11 0.65216 -1.88087 -0.00208 0.00219 0.00103 0.01478 -0.01561 -0.00732 -1.88087 5.49540 0.00561 -0.00595 -0.00279 -0.04017 0.04260 0.02002 -0.00208 0.00561 -0.37351 0.00054 0.00110 1.31548 -0.00279 -0.00587 0.00219 -0.00595 0.00054 -0.37159 0.00022 -0.00279 1.30518 -0.00138 0.00103 -0.00279 0.00110 0.00022 -0.37089 -0.00587 -0.00138 1.30151 0.01478 -0.04017 1.31548 -0.00279 -0.00587 -2.11979 0.01387 0.03007 -0.01561 0.04260 -0.00279 1.30518 -0.00138 0.01387 -2.06691 0.00794 -0.00732 0.02002 -0.00587 -0.00138 1.30151 0.03007 0.00794 -2.04865 Augmentation waves occupancies Rhoij: Atom # 1 1.46239 -0.01094 0.00000 0.10792 -0.04235 0.00000 -0.00040 -0.00038 -0.01094 0.00016 0.00000 0.00527 -0.00017 0.00000 0.00003 0.00000 0.00000 0.00000 1.27804 0.00000 0.00000 0.00913 0.00000 0.00000 0.10792 0.00527 0.00000 0.85944 0.00878 0.00000 0.00368 0.00011 -0.04235 -0.00017 0.00000 0.00878 1.12220 0.00000 0.00013 0.00811 0.00000 0.00000 0.00913 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00040 0.00003 0.00000 0.00368 0.00013 0.00000 0.00002 0.00000 -0.00038 0.00000 0.00000 0.00011 0.00811 0.00000 0.00000 0.00007 Atom # 11 2.00415 0.03030 0.01411 0.01380 0.00989 0.01128 -0.00934 -0.00428 0.03030 0.00254 0.02992 -0.02812 -0.01336 0.00146 -0.00129 -0.00061 0.01411 0.02992 1.85395 -0.04657 -0.00458 0.05527 -0.00591 -0.00995 0.01380 -0.02812 -0.04657 1.82820 0.09707 -0.00578 0.03484 0.00147 0.00989 -0.01336 -0.00458 0.09707 1.77643 -0.01001 0.00148 0.02788 0.01128 0.00146 0.05527 -0.00578 -0.01001 0.00208 -0.00039 -0.00053 -0.00934 -0.00129 -0.00591 0.03484 0.00148 -0.00039 0.00115 0.00018 -0.00428 -0.00061 -0.00995 0.00147 0.02788 -0.00053 0.00018 0.00072 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15798805947685E+00 5.32417009242303E-17 1.01214318576449E-01 8.52252042980295E+00 5.18749198780774E-17 -5.07738686570114E-01 1.07067908610424E+01 -3.76124748491325E+00 5.77188471126373E-01 1.49106621730911E+01 -3.62268263533919E+00 -6.94465630510969E-01 1.07067908610424E+01 3.76124748491325E+00 5.77188471126373E-01 1.49106621730911E+01 3.62268263533919E+00 -6.94465630510969E-01 1.70996756680786E+01 -9.54630187869000E-18 1.60331746138687E-01 2.13327907963806E+01 -3.24150297050766E-17 -7.56900743949893E-01 1.05850924426829E+01 2.15675536269221E+00 3.72502827960169E+00 9.83213972682600E+00 -1.25531979420192E-16 2.84659584993782E+00 1.05850924426829E+01 -2.15675536269221E+00 3.72502827960169E+00 Reduced coordinates (xred) 1.63699508829062E-01 1.63699508829062E-01 3.35183571440864E-03 3.35530643279413E-01 3.35530643279413E-01 -1.68143864145783E-02 6.77999466674932E-01 1.65050768206528E-01 1.91143008091788E-02 8.34056845258856E-01 3.40005243970997E-01 -2.29980771052448E-02 1.65050768206528E-01 6.77999466674932E-01 1.91143008091788E-02 3.40005243970997E-01 8.34056845258856E-01 -2.29980771052448E-02 6.73212252647238E-01 6.73212252647238E-01 5.30958149419579E-03 8.39869505483866E-01 8.39869505483866E-01 -2.50656921028173E-02 2.69667650635850E-01 5.63800078944603E-01 1.23358858710495E-01 3.87090203482361E-01 3.87090203482361E-01 9.42684964786112E-02 5.63800078944603E-01 2.69667650635850E-01 1.23358858710494E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.53285E-03 2.62444E-03 (free atoms) -1.04219931178718E-03 3.05517642815572E-20 1.00638325478453E-03 -2.38440027311136E-03 -2.11171319264562E-19 -7.53285245720357E-03 4.48371749226932E-04 -1.66540272437124E-03 -1.75609473399130E-03 -4.19713949840351E-04 -4.67092527998056E-04 -9.07575765081517E-04 4.48371749226932E-04 1.66540272437124E-03 -1.75609473399130E-03 -4.19713949840351E-04 4.67092527998056E-04 -9.07575765081517E-04 9.94734889581801E-05 -4.03125661975637E-22 2.37155525880854E-03 1.33341997452522E-03 6.61917815552195E-20 -2.21426664183522E-03 2.96602820814045E-03 2.87342251682160E-03 6.48794939073573E-03 -3.99566589363893E-03 -1.81822086321721E-19 -1.27937719788010E-03 2.96602820814045E-03 -2.87342251682160E-03 6.48794939073573E-03 Reduced forces (fred) 1.32359966288327E-02 1.32359966288327E-02 -3.03894355328616E-02 3.02820330235782E-02 3.02820330235782E-02 2.27467153331917E-01 -1.79060808954789E-02 6.51738221930212E-03 5.30282349736160E-02 1.90539094642586E-03 8.75539603036575E-03 2.74057771460412E-02 6.51738221930212E-03 -1.79060808954789E-02 5.30282349736160E-02 8.75539603036575E-03 1.90539094642586E-03 2.74057771460412E-02 -1.26331954897468E-03 -1.26331954897468E-03 -7.16131009807110E-02 -1.69345173116350E-02 -1.69345173116350E-02 6.68635065664171E-02 -1.65990871251596E-02 -5.87384014338168E-02 -1.95914547278956E-01 5.07452074665604E-02 5.07452074665604E-02 3.86329469338348E-02 -5.87384014338168E-02 -1.65990871251596E-02 -1.95914547278956E-01 Scale of Primitive Cell (acell) [bohr] 1.46651994483808E+01 1.46651994483808E+01 3.01966824153569E+01 Real space primitive translations (rprimd) [bohr] 1.27000627222978E+01 -7.33259972419041E+00 0.00000000000000E+00 1.27000627222978E+01 7.33259972419041E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01966824153569E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.62410047878349E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46648768104439E+01 1.46648768104439E+01 3.01966824153569E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.54521887899347E-05 0.00000000000000E+00 -1.99661677616111E-06 0.00000000000000E+00 1.95697736115933E-05 0.00000000000000E+00 -1.99661677616111E-06 0.00000000000000E+00 1.56536764362312E-05 Total energy (etotal) [Ha]= -6.97154032592964E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.74963E-04 Relative = 5.37846E-06 --- Iteration: ( 7/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716473025648 -6.972E+01 1.705E-05 2.217E-01 3.095E-02 3.744E-02 ETOT 2 -69.716000669738 4.724E-04 2.279E-06 6.622E-02 3.336E-02 5.665E-03 ETOT 3 -69.715872619407 1.281E-04 1.082E-05 2.920E-03 5.074E-03 7.911E-03 ETOT 4 -69.715875912082 -3.293E-06 2.738E-06 3.860E-03 2.475E-03 5.905E-03 ETOT 5 -69.715871091723 4.820E-06 1.742E-06 7.170E-04 8.267E-04 5.604E-03 ETOT 6 -69.715873715218 -2.623E-06 1.308E-06 1.582E-04 5.650E-04 5.485E-03 ETOT 7 -69.715876158037 -2.443E-06 1.113E-06 2.082E-04 2.546E-04 5.476E-03 ETOT 8 -69.715878925823 -2.768E-06 8.976E-07 5.968E-05 1.133E-04 5.494E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.133E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.60298457E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.09781992E-05 sigma(3 1)= -1.45027889E-06 sigma(3 3)= -2.09495291E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51888241 2 1.90945 1.58794531 3 1.90945 1.52233915 4 1.90945 1.52933510 5 1.90945 1.52233915 6 1.90945 1.52933510 7 1.90945 1.50977853 8 1.90945 1.53460721 9 1.41465 4.64148805 10 1.50737 2.70710194 11 1.41465 4.64148805 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.434941272672288 Compensation charge over fine fft grid = 0.434796097055175 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44949 -4.09444 0.00000 0.00014 0.00007 0.00000 -0.00094 -0.00110 -4.09444 33.38281 0.00000 -0.00082 -0.00114 0.00000 0.00588 0.01458 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13560 0.00000 0.00000 0.00014 -0.00082 0.00000 0.12782 0.00000 0.00000 -1.13680 -0.00001 0.00007 -0.00114 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13600 0.00000 0.00000 -1.13560 0.00000 0.00000 8.85483 0.00000 0.00000 -0.00094 0.00588 0.00000 -1.13680 -0.00001 0.00000 8.86875 0.00007 -0.00110 0.01458 0.00000 -0.00001 -1.13600 0.00000 0.00007 8.85953 Atom # 11 0.65167 -1.87926 -0.00207 0.00218 0.00102 0.01471 -0.01552 -0.00727 -1.87926 5.49008 0.00559 -0.00592 -0.00278 -0.03999 0.04238 0.01991 -0.00207 0.00559 -0.37252 0.00055 0.00109 1.31015 -0.00287 -0.00587 0.00218 -0.00592 0.00055 -0.37062 0.00022 -0.00287 1.29996 -0.00135 0.00102 -0.00278 0.00109 0.00022 -0.36993 -0.00587 -0.00135 1.29635 0.01471 -0.03999 1.31015 -0.00287 -0.00587 -2.09182 0.01427 0.03008 -0.01552 0.04238 -0.00287 1.29996 -0.00135 0.01427 -2.03951 0.00775 -0.00727 0.01991 -0.00587 -0.00135 1.29635 0.03008 0.00775 -2.02149 Augmentation waves occupancies Rhoij: Atom # 1 1.46459 -0.01100 0.00000 0.10561 -0.04378 0.00000 -0.00043 -0.00040 -0.01100 0.00015 0.00000 0.00470 -0.00042 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27526 0.00000 0.00000 0.00907 0.00000 0.00000 0.10561 0.00470 0.00000 0.85128 0.00853 0.00000 0.00367 0.00012 -0.04378 -0.00042 0.00000 0.00853 1.11938 0.00000 0.00013 0.00806 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00367 0.00013 0.00000 0.00002 0.00000 -0.00040 -0.00000 0.00000 0.00012 0.00806 0.00000 0.00000 0.00007 Atom # 11 2.00349 0.03004 0.01385 0.01491 0.01011 0.01122 -0.00923 -0.00424 0.03004 0.00252 0.02981 -0.02804 -0.01333 0.00145 -0.00129 -0.00061 0.01385 0.02981 1.85048 -0.04698 -0.00321 0.05491 -0.00609 -0.00992 0.01491 -0.02804 -0.04698 1.82454 0.09639 -0.00597 0.03473 0.00153 0.01011 -0.01333 -0.00321 0.09639 1.77373 -0.00998 0.00154 0.02780 0.01122 0.00145 0.05491 -0.00597 -0.00998 0.00206 -0.00040 -0.00053 -0.00923 -0.00129 -0.00609 0.03473 0.00154 -0.00040 0.00114 0.00018 -0.00424 -0.00061 -0.00992 0.00153 0.02780 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16153759260405E+00 5.53622866256172E-17 1.10429008114646E-01 8.52975239029329E+00 -7.21969776115688E-17 -5.18213331482165E-01 1.07123238756784E+01 -3.76699636656681E+00 5.77899399059130E-01 1.49144470779384E+01 -3.62625158378116E+00 -7.12097955618650E-01 1.07123238756784E+01 3.76699636656681E+00 5.77899399059130E-01 1.49144470779384E+01 3.62625158378116E+00 -7.12097955618650E-01 1.70990484263016E+01 1.67211061637740E-16 1.72011429250068E-01 2.13356320020172E+01 2.59698942972993E-16 -7.69243535927525E-01 1.05854462473396E+01 2.15627874393713E+00 3.74121747156820E+00 9.83198208259519E+00 1.89288341549461E-16 2.85216952444964E+00 1.05854462473396E+01 -2.15627874393713E+00 3.74121747156820E+00 Reduced coordinates (xred) 1.63799723926619E-01 1.63799723926619E-01 3.65610908219117E-03 3.35734342319899E-01 3.35734342319899E-01 -1.71571265566154E-02 6.78445580698828E-01 1.64836814042522E-01 1.91332266545341E-02 8.34247890118930E-01 3.39828882959452E-01 -2.35763034314696E-02 1.64836814042522E-01 6.78445580698828E-01 1.91332266545341E-02 3.39828882959452E-01 8.34247890118930E-01 -2.35763034314696E-02 6.73025137779303E-01 6.73025137779303E-01 5.69499409130753E-03 8.39778700531580E-01 8.39778700531580E-01 -2.54682924906981E-02 2.69649005764584E-01 5.63645484250732E-01 1.23865091335894E-01 3.86990605021258E-01 3.86990605021258E-01 9.44302867545741E-02 5.63645484250732E-01 2.69649005764584E-01 1.23865091335894E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.49397E-03 1.81185E-03 (free atoms) -9.04546490474334E-04 -9.60450550874556E-22 6.72771004500806E-04 -1.56879996055305E-03 -4.44822229959337E-20 -5.49396830112531E-03 2.80931746230037E-04 -5.77379315850177E-04 -1.28736219628699E-03 -3.70448752170897E-04 -2.02920787237439E-04 -4.62313347037342E-04 2.80931746230037E-04 5.77379315850177E-04 -1.28736219628699E-03 -3.70448752170897E-04 2.02920787237439E-04 -4.62313347037342E-04 2.56256142375086E-04 -9.40449488335846E-21 1.71069005132640E-03 7.85566487941210E-04 -5.06963874219817E-20 -1.74756457333627E-03 1.92200116484563E-03 2.12228632747855E-03 4.52568514505937E-03 -2.23344449709846E-03 -4.94159571450672E-20 -6.93947384835716E-04 1.92200116484563E-03 -2.12228632747855E-03 4.52568514505937E-03 Reduced forces (fred) 1.14905695019773E-02 1.14905695019773E-02 -2.03203550674130E-02 1.99286661009333E-02 1.99286661009333E-02 1.65939652364795E-01 -7.80342494774274E-03 6.66001300948587E-04 3.88834488316371E-02 3.21756178281332E-03 6.19415376429648E-03 1.39636983481080E-02 6.66001300948587E-04 -7.80342494774274E-03 3.88834488316371E-02 6.19415376429648E-03 3.21756178281332E-03 1.39636983481080E-02 -3.25525447865641E-03 -3.25525447865641E-03 -5.16696305588206E-02 -9.97915134619474E-03 -9.97915134619474E-03 5.27833875060863E-02 -8.84979440241527E-03 -3.99810577430814E-02 -1.36693657211282E-01 2.83717304671215E-02 2.83717304671215E-02 2.09599658184251E-02 -3.99810577430814E-02 -8.84979440241527E-03 -1.36693657211282E-01 Scale of Primitive Cell (acell) [bohr] 1.46687385851713E+01 1.46687385851713E+01 3.02039697482067E+01 Real space primitive translations (rprimd) [bohr] 1.27031276147584E+01 -7.33436929258567E+00 0.00000000000000E+00 1.27031276147584E+01 7.33436929258567E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02039697482067E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.62817323583599E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46684158693725E+01 1.46684158693725E+01 3.02039697482067E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.60298457076542E-05 0.00000000000000E+00 -1.45027889269262E-06 0.00000000000000E+00 -2.09781991791566E-05 0.00000000000000E+00 -1.45027889269262E-06 0.00000000000000E+00 -2.09495291023110E-05 Total energy (etotal) [Ha]= -6.97158789258225E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.75667E-04 Relative =-6.82295E-06 --- Iteration: ( 8/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -70.288070672340 -7.029E+01 1.780E-01 3.465E+02 6.544E-01 6.551E-01 ETOT 2 -69.949221787991 3.388E-01 1.569E-02 2.900E+02 6.145E+02 6.142E+02 ETOT 3 -69.584010311389 3.652E-01 5.315E-02 5.597E+01 6.143E+02 1.773E-01 ETOT 4 -69.633453786632 -4.944E-02 1.214E-02 2.568E+01 1.933E-01 4.789E-02 ETOT 5 -69.593763936472 3.969E-02 1.517E-03 4.794E+00 6.262E-02 6.761E-02 ETOT 6 -69.575311337878 1.845E-02 2.025E-03 8.584E-01 4.158E-02 9.964E-02 ETOT 7 -69.572012460690 3.299E-03 4.915E-04 1.898E+00 1.448E-02 1.141E-01 ETOT 8 -69.564014712113 7.998E-03 7.165E-04 1.946E-01 2.429E-02 9.638E-02 ETOT 9 -69.561195533880 2.819E-03 4.948E-04 1.336E-01 8.124E-03 1.018E-01 ETOT 10 -69.559560190609 1.635E-03 5.850E-04 1.070E-01 3.386E-03 1.052E-01 ETOT 11 -69.554085386817 5.475E-03 2.163E-04 7.857E-02 5.353E-03 1.077E-01 ETOT 12 -69.552191906196 1.893E-03 1.567E-04 4.697E-02 4.404E-03 1.071E-01 ETOT 13 -69.550612003586 1.580E-03 3.497E-05 2.251E-02 1.373E-03 1.059E-01 ETOT 14 -69.548182344984 2.430E-03 2.594E-05 1.850E-02 1.137E-03 1.059E-01 ETOT 15 -69.548348093291 -1.657E-04 1.233E-05 1.366E-02 1.288E-03 1.064E-01 ETOT 16 -69.546951058780 1.397E-03 9.400E-06 1.123E-02 1.018E-03 1.064E-01 ETOT 17 -69.545042330057 1.909E-03 8.871E-06 4.540E-03 3.206E-03 1.078E-01 ETOT 18 -69.544858547354 1.838E-04 4.963E-06 4.072E-03 1.386E-03 1.081E-01 ETOT 19 -69.544501878474 3.567E-04 5.417E-06 2.378E-03 9.379E-04 1.081E-01 ETOT 20 -69.543919444811 5.824E-04 3.286E-06 1.400E-03 7.057E-04 1.087E-01 ETOT 21 -69.543816786285 1.027E-04 3.118E-06 6.047E-04 3.609E-04 1.088E-01 ETOT 22 -69.543830679264 -1.389E-05 1.703E-06 5.639E-04 4.143E-04 1.090E-01 At SCF step 22, forces are converged : for the second time, max diff in force= 4.143E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.60395308E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.07585056E-05 sigma(3 1)= 1.94530314E-05 sigma(3 3)= 1.07378876E-04 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.42219406 2 1.90945 1.41667321 3 1.90945 1.40759478 4 1.90945 1.43782631 5 1.90945 1.40759478 6 1.90945 1.43782631 7 1.90945 1.38795137 8 1.90945 1.46250804 9 1.41465 4.46180426 10 1.50737 2.31087153 11 1.41465 4.46180426 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.303290153110900 Compensation charge over fine fft grid = 0.303864723046854 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44960 -4.10067 0.00000 0.00046 0.00005 0.00000 -0.00461 -0.00081 -4.10067 33.48264 0.00000 -0.00438 -0.00083 0.00000 0.04577 0.01055 0.00000 0.00000 0.12751 0.00000 0.00000 -1.13549 0.00000 0.00000 0.00046 -0.00438 0.00000 0.12754 0.00000 0.00000 -1.13623 0.00001 0.00005 -0.00083 0.00000 0.00000 0.12752 0.00000 0.00001 -1.13561 0.00000 0.00000 -1.13549 0.00000 0.00000 8.86927 0.00000 0.00000 -0.00461 0.04577 0.00000 -1.13623 0.00001 0.00000 8.87879 -0.00023 -0.00081 0.01055 0.00000 0.00001 -1.13561 0.00000 -0.00023 8.87087 Atom # 11 0.64858 -1.86894 -0.00133 0.00171 0.00082 0.00954 -0.01236 -0.00594 -1.86894 5.45564 0.00363 -0.00475 -0.00228 -0.02613 0.03438 0.01652 -0.00133 0.00363 -0.36185 0.00075 0.00099 1.25387 -0.00401 -0.00547 0.00171 -0.00475 0.00075 -0.36157 -0.00021 -0.00401 1.25249 0.00107 0.00082 -0.00228 0.00099 -0.00021 -0.36074 -0.00547 0.00107 1.24793 0.00954 -0.02613 1.25387 -0.00401 -0.00547 -1.80198 0.02054 0.02873 -0.01236 0.03438 -0.00401 1.25249 0.00107 0.02054 -1.79534 -0.00532 -0.00594 0.01652 -0.00547 0.00107 1.24793 0.02873 -0.00532 -1.77156 Augmentation waves occupancies Rhoij: Atom # 1 1.62664 -0.00959 0.00000 0.11297 -0.02942 0.00000 -0.00107 -0.00036 -0.00959 0.00013 0.00000 0.00409 -0.00035 0.00000 0.00004 0.00000 0.00000 0.00000 1.06723 0.00000 0.00000 0.00565 0.00000 0.00000 0.11297 0.00409 0.00000 0.59986 0.02393 0.00000 0.00287 0.00020 -0.02942 -0.00035 0.00000 0.02393 0.97688 0.00000 0.00022 0.00534 0.00000 0.00000 0.00565 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00107 0.00004 0.00000 0.00287 0.00022 0.00000 0.00002 0.00000 -0.00036 0.00000 0.00000 0.00020 0.00534 0.00000 0.00000 0.00004 Atom # 11 1.98989 0.01633 -0.00912 0.05555 0.02632 0.00606 -0.00522 -0.00251 0.01633 0.00166 0.02023 -0.02597 -0.01266 0.00102 -0.00097 -0.00045 -0.00912 0.02023 1.68371 -0.03457 0.06240 0.03392 -0.01043 -0.00769 0.05555 -0.02597 -0.03457 1.62174 0.03248 -0.01061 0.02832 0.00417 0.02632 -0.01266 0.06240 0.03248 1.65684 -0.00785 0.00421 0.02172 0.00606 0.00102 0.03392 -0.01061 -0.00785 0.00110 -0.00050 -0.00034 -0.00522 -0.00097 -0.01043 0.02832 0.00421 -0.00050 0.00081 0.00022 -0.00251 -0.00045 -0.00769 0.00417 0.02172 -0.00034 0.00022 0.00045 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.28958517083694E+00 -7.54374731061369E-17 5.35600306281725E-01 8.79076261769467E+00 -4.76184432655627E-16 -1.10510351862922E+00 1.09409320861433E+01 -4.07340940681357E+00 5.63236687858306E-01 1.50486701899123E+01 -3.78514588282677E+00 -1.50509153274059E+00 1.09409320861433E+01 4.07340940681357E+00 5.63236687858306E-01 1.50486701899123E+01 3.78514588282677E+00 -1.50509153274059E+00 1.70356561157233E+01 3.89989335710781E-16 7.28254878650881E-01 2.14678507376627E+01 -2.51594916296346E-16 -1.34001528408675E+00 1.06244621909760E+01 2.08486357620880E+00 4.56233440368212E+00 9.74603203727344E+00 1.82502069058465E-16 3.08136051409474E+00 1.06244621909760E+01 -2.08486357620880E+00 4.56233440368217E+00 Reduced coordinates (xred) 1.67364579136063E-01 1.67364579136063E-01 1.75778478590734E-02 3.42984747289317E-01 3.42984747289317E-01 -3.62683540154166E-02 7.02143858477818E-01 1.51609789498526E-01 1.84848453066681E-02 8.42933542292339E-01 3.31359193525139E-01 -4.93955467653856E-02 1.51609789498526E-01 7.02143858477818E-01 1.84848453066681E-02 3.31359193525139E-01 8.42933542292339E-01 -4.93955467653856E-02 6.64671594703049E-01 6.64671594703049E-01 2.39005715818613E-02 8.37600294800469E-01 8.37600294800469E-01 -4.39779150912589E-02 2.73641349182248E-01 5.55417206516169E-01 1.49731094417930E-01 3.80256011992556E-01 3.80256011992556E-01 1.01127063745971E-01 5.55417206516169E-01 2.73641349182248E-01 1.49731094417931E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08979E-01 4.09906E-02 (free atoms) -8.31705311553714E-05 6.24035139680705E-19 -3.71029411725248E-02 2.07499982318885E-03 6.83355986808546E-19 5.82325525078266E-02 4.87744121867597E-04 2.23094709268990E-02 1.63975776851559E-03 5.83707032830357E-03 4.55170150145378E-03 3.98975237265777E-02 4.87744121867597E-04 -2.23094709268990E-02 1.63975776851559E-03 5.83707032830357E-03 -4.55170150145378E-03 3.98975237265777E-02 3.58971621128830E-03 8.28560678609687E-19 -4.56122755435396E-02 -1.90764978769107E-02 -8.81548948426033E-19 2.72546026647604E-02 -4.21933453791108E-02 -2.73954010269082E-02 -9.74127532662514E-02 8.52320142314682E-02 -2.62066505491752E-18 1.08979005085794E-01 -4.21933453791108E-02 2.73954010269082E-02 -9.74127532662514E-02 Reduced forces (fred) 1.06583806124434E-03 1.06583806124433E-03 1.13053354513472E+00 -2.65913149514270E-02 -2.65913149514270E-02 -1.77435674769816E+00 1.58817606599590E-01 -1.71318578807247E-01 -4.99637253710468E-02 -4.11244928235691E-02 -1.08480701122920E-01 -1.21568499734209E+00 -1.71318578807247E-01 1.58817606599590E-01 -4.99637253710468E-02 -1.08480701122920E-01 -4.11244928235691E-02 -1.21568499734209E+00 -4.60025457804209E-02 -4.60025457804209E-02 1.38981455222437E+00 2.44467087440804E-01 2.44467087440804E-01 -8.30452831988605E-01 3.38012667754479E-01 7.43410591459125E-01 2.96818478026698E+00 -1.09225615782966E+00 -1.09225615782966E+00 -3.32061063278001E+00 7.43410591459125E-01 3.38012667754479E-01 2.96818478026698E+00 Scale of Primitive Cell (acell) [bohr] 1.47980284466892E+01 1.47980284466892E+01 3.04701867131735E+01 Real space primitive translations (rprimd) [bohr] 1.28150926348329E+01 -7.39901422334461E+00 0.00000000000000E+00 1.28150926348329E+01 7.39901422334461E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.04701867131735E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.77830847816678E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.47977028864822E+01 1.47977028864822E+01 3.04701867131735E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.60395307952574E-05 0.00000000000000E+00 1.94530313926505E-05 0.00000000000000E+00 5.07585055693617E-05 0.00000000000000E+00 1.94530313926505E-05 0.00000000000000E+00 1.07378876397153E-04 Total energy (etotal) [Ha]= -6.95438306792641E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.72048E-01 Relative = 2.47090E-03 --- Iteration: ( 9/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.898120330183 -6.990E+01 2.771E+03 6.636E+01 3.620E-01 4.594E-01 ETOT 2 -69.797853661544 1.003E-01 1.552E+00 9.172E+00 3.837E-01 7.572E-02 ETOT 3 -69.771245953332 2.661E-02 5.936E-01 2.641E+00 4.919E-02 8.731E-02 ETOT 4 -69.755704414430 1.554E-02 2.865E-01 7.107E-01 3.933E-02 4.799E-02 ETOT 5 -69.745696012676 1.001E-02 1.941E+00 2.857E-01 3.753E-02 1.157E-02 ETOT 6 -69.740323188991 5.373E-03 1.825E-01 2.275E-01 8.456E-03 1.676E-02 ETOT 7 -69.735390968247 4.932E-03 3.258E-01 7.984E-02 5.798E-03 2.256E-02 ETOT 8 -69.728608301013 6.783E-03 8.607E-02 7.486E-02 2.441E-03 2.024E-02 ETOT 9 -69.726440117867 2.168E-03 1.054E-01 4.858E-02 3.076E-03 1.821E-02 ETOT 10 -69.722497505165 3.943E-03 5.252E-02 4.531E-02 3.711E-03 1.551E-02 ETOT 11 -69.718926418719 3.571E-03 5.166E-02 1.656E-02 6.091E-03 9.423E-03 ETOT 12 -69.717356856781 1.570E-03 8.668E-03 1.166E-02 1.417E-03 8.131E-03 ETOT 13 -69.716173476680 1.183E-03 1.009E-02 7.091E-03 1.806E-03 6.822E-03 ETOT 14 -69.715652278232 5.212E-04 1.230E-03 5.049E-03 1.289E-03 6.509E-03 ETOT 15 -69.715178724693 4.736E-04 1.786E-03 2.578E-03 1.593E-03 4.916E-03 ETOT 16 -69.715120948242 5.778E-05 1.106E-04 1.616E-03 1.231E-03 4.713E-03 ETOT 17 -69.715309459958 -1.885E-04 2.019E-04 9.399E-04 9.765E-04 3.938E-03 ETOT 18 -69.715462540398 -1.531E-04 5.137E-05 4.490E-04 7.322E-04 3.448E-03 ETOT 19 -69.715691926490 -2.294E-04 1.874E-05 2.570E-04 7.952E-04 3.353E-03 ETOT 20 -69.715826879355 -1.350E-04 1.494E-05 1.177E-04 6.808E-04 3.503E-03 ETOT 21 -69.715914615597 -8.774E-05 4.356E-06 8.862E-05 6.343E-04 3.368E-03 ETOT 22 -69.715963980965 -4.937E-05 9.597E-06 2.171E-05 5.181E-04 3.390E-03 ETOT 23 -69.715995353082 -3.137E-05 3.616E-06 2.284E-05 4.083E-04 3.269E-03 ETOT 24 -69.716006799638 -1.145E-05 8.264E-06 3.719E-06 3.699E-04 3.319E-03 At SCF step 24, forces are converged : for the second time, max diff in force= 3.699E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.34399638E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.61012023E-06 sigma(3 1)= 3.08617910E-07 sigma(3 3)= 5.69268476E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51739014 2 1.90945 1.57737157 3 1.90945 1.51192270 4 1.90945 1.52399962 5 1.90945 1.51192270 6 1.90945 1.52399962 7 1.90945 1.50079699 8 1.90945 1.52964005 9 1.41465 4.63815725 10 1.50737 2.69218748 11 1.41465 4.63815725 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429684989310815 Compensation charge over fine fft grid = 0.429509344160643 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44961 -4.09630 0.00000 0.00015 0.00006 0.00000 -0.00104 -0.00108 -4.09630 33.40691 0.00000 -0.00093 -0.00111 0.00000 0.00696 0.01428 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13596 0.00000 0.00000 0.00015 -0.00093 0.00000 0.12783 0.00000 0.00000 -1.13715 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13634 0.00000 0.00000 -1.13596 0.00000 0.00000 8.86077 0.00000 0.00000 -0.00104 0.00696 0.00000 -1.13715 -0.00002 0.00000 8.87468 0.00012 -0.00108 0.01428 0.00000 -0.00002 -1.13634 0.00000 0.00012 8.86531 Atom # 11 0.65165 -1.87919 -0.00204 0.00216 0.00101 0.01454 -0.01536 -0.00724 -1.87919 5.48984 0.00552 -0.00586 -0.00277 -0.03954 0.04199 0.01984 -0.00204 0.00552 -0.37221 0.00058 0.00110 1.30856 -0.00301 -0.00588 0.00216 -0.00586 0.00058 -0.37037 0.00020 -0.00301 1.29868 -0.00126 0.00101 -0.00277 0.00110 0.00020 -0.36970 -0.00588 -0.00126 1.29519 0.01454 -0.03954 1.30856 -0.00301 -0.00588 -2.08383 0.01498 0.03019 -0.01536 0.04199 -0.00301 1.29868 -0.00126 0.01498 -2.03318 0.00729 -0.00724 0.01984 -0.00588 -0.00126 1.29519 0.03019 0.00729 -2.01575 Augmentation waves occupancies Rhoij: Atom # 1 1.47278 -0.01082 0.00000 0.11318 -0.04240 0.00000 -0.00046 -0.00039 -0.01082 0.00016 0.00000 0.00567 -0.00024 0.00000 0.00003 0.00000 0.00000 0.00000 1.27074 0.00000 0.00000 0.00897 0.00000 0.00000 0.11318 0.00567 0.00000 0.83829 0.00754 0.00000 0.00364 0.00011 -0.04240 -0.00024 0.00000 0.00754 1.11598 0.00000 0.00013 0.00797 0.00000 0.00000 0.00897 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00364 0.00013 0.00000 0.00002 0.00000 -0.00039 0.00000 0.00000 0.00011 0.00797 0.00000 0.00000 0.00007 Atom # 11 2.00228 0.02921 0.01325 0.01826 0.01102 0.01108 -0.00897 -0.00418 0.02921 0.00247 0.02963 -0.02801 -0.01342 0.00144 -0.00127 -0.00060 0.01325 0.02963 1.84158 -0.04819 0.00010 0.05391 -0.00654 -0.00990 0.01826 -0.02801 -0.04819 1.81377 0.09518 -0.00644 0.03428 0.00169 0.01102 -0.01342 0.00010 0.09518 1.76693 -0.00998 0.00170 0.02752 0.01108 0.00144 0.05391 -0.00644 -0.00998 0.00201 -0.00041 -0.00052 -0.00897 -0.00127 -0.00654 0.03428 0.00170 -0.00041 0.00112 0.00018 -0.00418 -0.00060 -0.00990 0.00169 0.02752 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16655817503468E+00 2.86945863189155E-16 1.29769234560951E-01 8.54021831815876E+00 -5.41782856106164E-17 -5.50386330532717E-01 1.07236840422144E+01 -3.78178751640503E+00 5.75546547951648E-01 1.49208097193280E+01 -3.63395929330662E+00 -7.48612636315949E-01 1.07236840422144E+01 3.78178751640503E+00 5.75546547951648E-01 1.49208097193280E+01 3.63395929330662E+00 -7.48612636315949E-01 1.70965458587577E+01 -3.87474331863682E-16 1.98483017062709E-01 2.13424098318523E+01 -1.33871052960294E-16 -7.97210218803602E-01 1.05879145198744E+01 2.15379304081895E+00 3.78157523509119E+00 9.82888647484095E+00 7.67275665573412E-18 2.86739244615814E+00 1.05879145198744E+01 -2.15379304081895E+00 3.78157523509119E+00 Reduced coordinates (xred) 1.63927223478708E-01 1.63927223478709E-01 4.29459294287940E-03 3.36002575263723E-01 3.36002575263723E-01 -1.82145271871269E-02 6.79610393451666E-01 1.64205378057873E-01 1.90471813407422E-02 8.34666786324538E-01 3.39408700728138E-01 -2.47746436645797E-02 1.64205378057873E-01 6.79610393451667E-01 1.90471813407422E-02 3.39408700728138E-01 8.34666786324538E-01 -2.47746436645797E-02 6.72638944655858E-01 6.72638944655858E-01 6.56861210010880E-03 8.39686340405199E-01 8.39686340405199E-01 -2.63829357647727E-02 2.69800218815797E-01 5.63332240523240E-01 1.25147739158177E-01 3.86703365708964E-01 3.86703365708964E-01 9.48937042389087E-02 5.63332240523240E-01 2.69800218815797E-01 1.25147739158176E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.31930E-03 1.34175E-03 (free atoms) -3.29930545302580E-04 -3.87318658480086E-20 -1.41311996257925E-04 8.67168839537549E-04 2.36235423419108E-20 1.19608055997119E-03 -3.47013954520940E-04 2.54159323816946E-03 1.50466578474488E-03 2.18195622668084E-05 4.85286295281048E-04 6.25822381654709E-04 -3.47013954520940E-04 -2.54159323816946E-03 1.50466578474488E-03 2.18195622668084E-05 -4.85286295281048E-04 6.25822381654709E-04 8.39376038700606E-04 -2.85555788427617E-20 6.01154920559659E-05 -9.99590675142056E-04 -5.21607568409840E-20 -8.87880305018192E-04 -1.11573066307892E-03 -3.42231319202281E-04 -3.31930210649331E-03 2.50482645287258E-03 1.55678236097742E-19 2.15062412943641E-03 -1.11573066307892E-03 3.42231319202281E-04 -3.31930210649331E-03 Reduced forces (fred) 4.19294239709569E-03 4.19294239709569E-03 4.27000878373721E-03 -1.10204679272805E-02 -1.10204679272805E-02 -3.61418324868360E-02 2.30590041856908E-02 -1.42389083018114E-02 -4.54663177054167E-02 3.28349598579521E-03 -3.83808645349905E-03 -1.89104049018420E-02 -1.42389083018114E-02 2.30590041856908E-02 -4.54663177054167E-02 -3.83808645349905E-03 3.28349598579521E-03 -1.89104049018420E-02 -1.06672614278448E-02 -1.06672614278448E-02 -1.81650309892401E-03 1.27033588772475E-02 1.27033588772475E-02 2.68289798582641E-02 1.16682065360238E-02 1.66904554161328E-02 1.00298980454103E-01 -3.18327392875500E-02 -3.18327392875500E-02 -6.49851687499296E-02 1.66904554161328E-02 1.16682065360238E-02 1.00298980454103E-01 Scale of Primitive Cell (acell) [bohr] 1.46750124793239E+01 1.46750124793239E+01 3.02168881397976E+01 Real space primitive translations (rprimd) [bohr] 1.27085608070945E+01 -7.33750623966196E+00 0.00000000000000E+00 1.27085608070945E+01 7.33750623966196E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02168881397976E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63539792000560E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46746896254979E+01 1.46746896254979E+01 3.02168881397976E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.34399637806012E-06 0.00000000000000E+00 3.08617910435492E-07 0.00000000000000E+00 5.61012022638085E-06 0.00000000000000E+00 3.08617910435492E-07 0.00000000000000E+00 5.69268475630774E-06 Total energy (etotal) [Ha]= -6.97160067996384E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.72176E-01 Relative =-2.47273E-03 --- Iteration: ( 10/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716738099867 -6.972E+01 4.153E-05 1.906E-01 3.195E-02 3.527E-02 ETOT 2 -69.716115029368 6.231E-04 3.210E-05 1.942E-02 3.032E-02 5.268E-03 ETOT 3 -69.716061627178 5.340E-05 1.368E-05 4.510E-03 3.267E-03 2.358E-03 ETOT 4 -69.716045894770 1.573E-05 1.583E-05 1.142E-03 2.194E-03 1.704E-03 ETOT 5 -69.716045513963 3.808E-07 9.875E-06 2.978E-04 6.256E-04 1.805E-03 ETOT 6 -69.716047620908 -2.107E-06 1.248E-05 2.054E-04 2.050E-04 1.835E-03 ETOT 7 -69.716052277086 -4.656E-06 7.976E-06 8.876E-05 1.276E-04 1.862E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.276E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.14842366E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.85055456E-05 sigma(3 1)= -4.73708334E-07 sigma(3 3)= 1.53715193E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51631944 2 1.90945 1.58416220 3 1.90945 1.51833366 4 1.90945 1.52775759 5 1.90945 1.51833366 6 1.90945 1.52775759 7 1.90945 1.50513232 8 1.90945 1.53169071 9 1.41465 4.64681638 10 1.50737 2.69593257 11 1.41465 4.64681638 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.433402786042177 Compensation charge over fine fft grid = 0.433042926598145 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44969 -4.09743 0.00000 0.00014 0.00007 0.00000 -0.00096 -0.00108 -4.09743 33.42062 0.00000 -0.00084 -0.00112 0.00000 0.00605 0.01439 0.00000 0.00000 0.12777 0.00000 0.00000 -1.13624 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12785 0.00000 0.00000 -1.13744 -0.00001 0.00007 -0.00112 0.00000 0.00000 0.12779 0.00000 -0.00001 -1.13663 0.00000 0.00000 -1.13624 0.00000 0.00000 8.86464 0.00000 0.00000 -0.00096 0.00605 0.00000 -1.13744 -0.00001 0.00000 8.87859 0.00010 -0.00108 0.01439 0.00000 -0.00001 -1.13663 0.00000 0.00010 8.86928 Atom # 11 0.65195 -1.88016 -0.00206 0.00217 0.00102 0.01464 -0.01548 -0.00725 -1.88016 5.49306 0.00556 -0.00591 -0.00277 -0.03981 0.04230 0.01986 -0.00206 0.00556 -0.37290 0.00056 0.00109 1.31224 -0.00291 -0.00586 0.00217 -0.00591 0.00056 -0.37102 0.00021 -0.00291 1.30217 -0.00133 0.00102 -0.00277 0.00109 0.00021 -0.37034 -0.00586 -0.00133 1.29861 0.01464 -0.03981 1.31224 -0.00291 -0.00586 -2.10308 0.01447 0.03007 -0.01548 0.04230 -0.00291 1.30217 -0.00133 0.01447 -2.05136 0.00764 -0.00725 0.01986 -0.00586 -0.00133 1.29861 0.03007 0.00764 -2.03362 Augmentation waves occupancies Rhoij: Atom # 1 1.46883 -0.01088 0.00000 0.11105 -0.04291 0.00000 -0.00043 -0.00040 -0.01088 0.00016 0.00000 0.00545 -0.00027 0.00000 0.00003 0.00000 0.00000 0.00000 1.27376 0.00000 0.00000 0.00903 0.00000 0.00000 0.11105 0.00545 0.00000 0.84691 0.00805 0.00000 0.00366 0.00011 -0.04291 -0.00027 0.00000 0.00805 1.11780 0.00000 0.00013 0.00802 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00011 0.00802 0.00000 0.00000 0.00007 Atom # 11 2.00289 0.02961 0.01326 0.01646 0.01060 0.01114 -0.00913 -0.00420 0.02961 0.00249 0.02974 -0.02806 -0.01334 0.00145 -0.00128 -0.00061 0.01326 0.02974 1.84610 -0.04736 -0.00182 0.05449 -0.00623 -0.00990 0.01646 -0.02806 -0.04736 1.81980 0.09602 -0.00612 0.03450 0.00157 0.01060 -0.01334 -0.00182 0.09602 1.77067 -0.00997 0.00159 0.02764 0.01114 0.00145 0.05449 -0.00612 -0.00997 0.00204 -0.00040 -0.00053 -0.00913 -0.00128 -0.00623 0.03450 0.00159 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00990 0.00157 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16268928100532E+00 2.46766608036034E-16 1.18941000257694E-01 8.53375730004807E+00 -1.18292998574896E-16 -5.34563368722849E-01 1.07168657935318E+01 -3.77103847191898E+00 5.77620419153563E-01 1.49166938101571E+01 -3.62916052039399E+00 -7.27310199965682E-01 1.07168657935318E+01 3.77103847191898E+00 5.77620419153563E-01 1.49166938101571E+01 3.62916052039399E+00 -7.27310199965682E-01 1.70987342199534E+01 -2.08392332379670E-16 1.84469011541421E-01 2.13375773487498E+01 3.97842692262401E-16 -7.83254063475042E-01 1.05866487814647E+01 2.15692906650113E+00 3.75811519846358E+00 9.83126087347293E+00 -1.33036872231946E-16 2.86024537799513E+00 1.05866487814647E+01 -2.15692906650113E+00 3.75811519846357E+00 Reduced coordinates (xred) 1.63817974745491E-01 1.63817974745491E-01 3.93727522731534E-03 3.35836461357453E-01 3.35836461357453E-01 -1.76955221878299E-02 6.78787703877167E-01 1.64712798515175E-01 1.91208293372135E-02 8.34396700226033E-01 3.39662858352594E-01 -2.40759740265713E-02 1.64712798515175E-01 6.78787703877167E-01 1.91208293372135E-02 3.39662858352594E-01 8.34396700226033E-01 -2.40759740265713E-02 6.72901535890690E-01 6.72901535890690E-01 6.10643317086451E-03 8.39716460029243E-01 8.39716460029243E-01 -2.59278702393027E-02 2.69607436354870E-01 5.63643976684794E-01 1.24403980463001E-01 3.86898261380193E-01 3.86898261380193E-01 9.46820124803429E-02 5.63643976684794E-01 2.69607436354870E-01 1.24403980463001E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86231E-03 5.26402E-04 (free atoms) -6.01056741383176E-04 4.42673431653660E-20 3.58927810701107E-04 -4.38180444679983E-04 2.45123678509663E-21 -1.86231338846371E-03 -9.16970484744016E-05 3.93787261588809E-04 2.53991251755130E-04 -1.78259364267533E-04 1.34463998259990E-04 8.17850611184584E-06 -9.16970484744016E-05 -3.93787261588809E-04 2.53991251755130E-04 -1.78259364267533E-04 -1.34463998259990E-04 8.17850611184584E-06 4.04158558907396E-04 -2.13234611980913E-20 1.04541937682818E-03 3.68712659713489E-04 -3.14126239268308E-20 -1.22543213106128E-03 5.79220655948792E-04 3.73191321885227E-04 3.24595165585323E-04 -3.52162518971440E-04 4.28680964180169E-21 5.09868485091101E-04 5.79220655948792E-04 -3.73191321885227E-04 3.24595165585323E-04 Reduced forces (fred) 7.63656264985232E-03 7.63656264985231E-03 -1.08428368250505E-02 5.56718224312473E-03 5.56718224312473E-03 5.62585555819027E-02 4.05369049614811E-03 -1.72362676915333E-03 -7.67281223595279E-03 3.25119742595756E-03 1.27845413412381E-03 -2.47064185609369E-04 -1.72362676915333E-03 4.05369049614811E-03 -7.67281223595279E-03 1.27845413412381E-03 3.25119742595756E-03 -2.47064185609369E-04 -5.13492644382933E-03 -5.13492644382933E-03 -3.15810349010077E-02 -4.68457823002890E-03 -4.68457823002890E-03 3.70190334689225E-02 -4.62155478221161E-03 -1.00967056504475E-02 -9.80568323130792E-03 4.47430492646410E-03 4.47430492646410E-03 -1.54025980190268E-02 -1.00967056504475E-02 -4.62155478221161E-03 -9.80568323130792E-03 Scale of Primitive Cell (acell) [bohr] 1.46711634144583E+01 1.46711634144583E+01 3.02089626431309E+01 Real space primitive translations (rprimd) [bohr] 1.27052275169209E+01 -7.33558170722913E+00 0.00000000000000E+00 1.27052275169209E+01 7.33558170722913E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02089626431309E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63096480826640E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46708406453126E+01 1.46708406453126E+01 3.02089626431309E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.14842366100426E-05 0.00000000000000E+00 -4.73708334267457E-07 0.00000000000000E+00 1.85055456470247E-05 0.00000000000000E+00 -4.73708334267457E-07 0.00000000000000E+00 1.53715192904524E-05 Total energy (etotal) [Ha]= -6.97160522770861E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.54774E-05 Relative =-6.52324E-07 --- Iteration: ( 11/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716103169772 -6.972E+01 6.424E-06 2.327E-03 2.215E-03 2.588E-03 ETOT 2 -69.716096092966 7.077E-06 5.368E-06 1.642E-04 2.051E-03 1.955E-03 ETOT 3 -69.716095411308 6.817E-07 5.791E-06 5.097E-05 4.888E-04 1.935E-03 ETOT 4 -69.716095342736 6.857E-08 4.225E-06 1.083E-05 2.408E-04 1.887E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 2.408E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.85443085E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.87205477E-06 sigma(3 1)= -4.82208820E-07 sigma(3 3)= -5.64180636E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51509316 2 1.90945 1.58287646 3 1.90945 1.51875106 4 1.90945 1.52696754 5 1.90945 1.51875106 6 1.90945 1.52696754 7 1.90945 1.50411327 8 1.90945 1.53078103 9 1.41465 4.64402432 10 1.50737 2.69629891 11 1.41465 4.64402432 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.433032507272779 Compensation charge over fine fft grid = 0.432873785917988 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09548 0.00000 0.00014 0.00007 0.00000 -0.00098 -0.00110 -4.09548 33.39622 0.00000 -0.00086 -0.00113 0.00000 0.00627 0.01452 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13700 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13619 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85814 0.00000 0.00000 -0.00098 0.00627 0.00000 -1.13700 -0.00001 0.00000 8.87206 0.00010 -0.00110 0.01452 0.00000 -0.00001 -1.13619 0.00000 0.00010 8.86277 Atom # 11 0.65174 -1.87948 -0.00206 0.00217 0.00101 0.01465 -0.01545 -0.00723 -1.87948 5.49081 0.00557 -0.00589 -0.00276 -0.03984 0.04220 0.01980 -0.00206 0.00557 -0.37254 0.00056 0.00109 1.31031 -0.00290 -0.00586 0.00217 -0.00589 0.00056 -0.37066 0.00022 -0.00290 1.30021 -0.00133 0.00101 -0.00276 0.00109 0.00022 -0.36998 -0.00586 -0.00133 1.29664 0.01465 -0.03984 1.31031 -0.00290 -0.00586 -2.09281 0.01443 0.03005 -0.01545 0.04220 -0.00290 1.30021 -0.00133 0.01443 -2.04097 0.00767 -0.00723 0.01980 -0.00586 -0.00133 1.29664 0.03005 0.00767 -2.02319 Augmentation waves occupancies Rhoij: Atom # 1 1.46812 -0.01094 0.00000 0.10915 -0.04359 0.00000 -0.00044 -0.00041 -0.01094 0.00016 0.00000 0.00512 -0.00036 0.00000 0.00003 0.00000 0.00000 0.00000 1.27334 0.00000 0.00000 0.00903 0.00000 0.00000 0.10915 0.00512 0.00000 0.84573 0.00809 0.00000 0.00366 0.00012 -0.04359 -0.00036 0.00000 0.00809 1.11670 0.00000 0.00013 0.00801 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00012 0.00801 0.00000 0.00000 0.00007 Atom # 11 2.00293 0.02970 0.01321 0.01615 0.01048 0.01116 -0.00913 -0.00420 0.02970 0.00250 0.02979 -0.02803 -0.01332 0.00145 -0.00128 -0.00061 0.01321 0.02979 1.84652 -0.04718 -0.00182 0.05455 -0.00621 -0.00989 0.01615 -0.02803 -0.04718 1.82071 0.09595 -0.00609 0.03454 0.00156 0.01048 -0.01332 -0.00182 0.09595 1.77114 -0.00996 0.00157 0.02765 0.01116 0.00145 0.05455 -0.00609 -0.00996 0.00204 -0.00040 -0.00053 -0.00913 -0.00128 -0.00621 0.03454 0.00157 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00989 0.00156 0.02765 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16257118680521E+00 2.96185571420409E-16 1.19521241362350E-01 8.53457093878865E+00 -9.08030022573034E-17 -5.35115716552162E-01 1.07171344649353E+01 -3.76988957491483E+00 5.78584133878557E-01 1.49169964848162E+01 -3.62908015119430E+00 -7.27962698154447E-01 1.07171344649353E+01 3.76988957491483E+00 5.78584133878557E-01 1.49169964848162E+01 3.62908015119430E+00 -7.27962698154447E-01 1.70994980651607E+01 -1.08510665326316E-16 1.85569056251446E-01 2.13377086959186E+01 3.15649161328053E-16 -7.84831115088099E-01 1.05866192656480E+01 2.15772098264886E+00 3.75756793662015E+00 9.83230801323862E+00 5.49762247126833E-18 2.86141940091628E+00 1.05866192656480E+01 -2.15772098264886E+00 3.75756793662015E+00 Reduced coordinates (xred) 1.63808757564533E-01 1.63808757564533E-01 3.95637243902560E-03 3.35859111853973E-01 3.35859111853973E-01 -1.77133122826091E-02 6.78701033775420E-01 1.64797084367506E-01 1.91521966710069E-02 8.34379857204807E-01 3.39670772135981E-01 -2.40969012937662E-02 1.64797084367506E-01 6.78701033775420E-01 1.91521966710069E-02 3.39670772135981E-01 8.34379857204807E-01 -2.40969012937662E-02 6.72912824148223E-01 6.72912824148223E-01 6.14267632531872E-03 8.39698204281044E-01 8.39698204281044E-01 -2.59793502613536E-02 2.69544777662572E-01 5.63681068041483E-01 1.24382394733839E-01 3.86928676378163E-01 3.86928676378163E-01 9.47182335561354E-02 5.63681068041483E-01 2.69544777662572E-01 1.24382394733839E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88713E-03 6.60470E-04 (free atoms) -5.61267722195466E-04 -2.74321128113231E-21 3.53402132109979E-04 -4.76369146301877E-04 -3.07346084755837E-20 -1.88713429512082E-03 -1.02113763292038E-04 8.38778758622756E-05 -4.51368532812203E-04 -1.70304985254274E-04 1.70562209119164E-04 5.06097928184986E-05 -1.02113763292038E-04 -8.38778758622756E-05 -4.51368532812203E-04 -1.70304985254274E-04 -1.70562209119164E-04 5.06097928184986E-05 3.67987777406983E-04 -2.10639007906840E-20 9.92120833089906E-04 5.20209250355016E-04 1.12657307839532E-20 -1.07545321845140E-03 7.53991834301557E-04 2.91382216653834E-04 1.52935104231172E-03 -8.13706330775146E-04 -8.98001108993506E-22 -6.40120056263712E-04 7.53991834301557E-04 -2.91382216653834E-04 1.52935104231172E-03 Reduced forces (fred) 7.13123304037710E-03 7.13123304037710E-03 -1.06762096291139E-02 6.05254722690273E-03 6.05254722690273E-03 5.70099597665416E-02 1.91272496418586E-03 6.82104611322221E-04 1.36357555273295E-02 3.41503187138000E-03 9.12616021984009E-04 -1.52891199096718E-03 6.82104611322221E-04 1.91272496418586E-03 1.36357555273295E-02 9.12616021984009E-04 3.41503187138000E-03 -1.52891199096718E-03 -4.67549886252983E-03 -4.67549886252983E-03 -2.99717772732132E-02 -6.60956126165678E-03 -6.60956126165678E-03 3.24892324161735E-02 -7.44238735430540E-03 -1.17174227267498E-02 -4.62013973337961E-02 1.03386124690899E-02 1.03386124690899E-02 1.93379023144796E-02 -1.17174227267498E-02 -7.44238735430540E-03 -4.62013973337961E-02 Scale of Primitive Cell (acell) [bohr] 1.46715726908043E+01 1.46715726908043E+01 3.02098053720611E+01 Real space primitive translations (rprimd) [bohr] 1.27055819502366E+01 -7.33578634540217E+00 0.00000000000000E+00 1.27055819502366E+01 7.33578634540217E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02098053720611E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63143607661677E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712499126545E+01 1.46712499126545E+01 3.02098053720611E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.85443084921527E-06 0.00000000000000E+00 -4.82208819640630E-07 0.00000000000000E+00 -4.87205477063948E-06 0.00000000000000E+00 -4.82208819640630E-07 0.00000000000000E+00 -5.64180635889625E-06 Total energy (etotal) [Ha]= -6.97160953427356E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.30656E-05 Relative =-6.17729E-07 --- Iteration: ( 12/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.718150533779 -6.972E+01 5.091E-02 1.121E+00 4.809E-02 4.962E-02 ETOT 2 -69.716605619300 1.545E-03 3.847E-04 4.663E-01 6.216E-02 1.254E-02 ETOT 3 -69.715780397671 8.252E-04 5.742E-05 1.103E-02 1.345E-02 5.200E-03 ETOT 4 -69.715884010711 -1.036E-04 4.322E-06 1.723E-02 4.613E-03 5.521E-03 ETOT 5 -69.715853683769 3.033E-05 6.769E-06 3.462E-03 2.065E-03 6.656E-03 ETOT 6 -69.715857865059 -4.181E-06 5.467E-05 3.726E-04 1.250E-03 6.285E-03 ETOT 7 -69.715864376506 -6.511E-06 1.546E-06 1.053E-03 4.281E-04 6.365E-03 ETOT 8 -69.715865566022 -1.190E-06 2.436E-06 3.752E-04 3.390E-04 6.399E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 3.390E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.23511537E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.93806414E-06 sigma(3 1)= -1.97904580E-07 sigma(3 3)= 7.40767057E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51868238 2 1.90945 1.58565759 3 1.90945 1.51434309 4 1.90945 1.52812257 5 1.90945 1.51434309 6 1.90945 1.52812257 7 1.90945 1.50316362 8 1.90945 1.53695856 9 1.41465 4.63356768 10 1.50737 2.68628500 11 1.41465 4.63356768 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430388561389092 Compensation charge over fine fft grid = 0.429124063625515 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44966 -4.09687 0.00000 0.00014 0.00007 0.00000 -0.00101 -0.00109 -4.09687 33.41331 0.00000 -0.00089 -0.00112 0.00000 0.00663 0.01437 0.00000 0.00000 0.12777 0.00000 0.00000 -1.13614 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12784 0.00000 0.00000 -1.13733 -0.00001 0.00007 -0.00112 0.00000 0.00000 0.12779 0.00000 -0.00001 -1.13653 0.00000 0.00000 -1.13614 0.00000 0.00000 8.86289 0.00000 0.00000 -0.00101 0.00663 0.00000 -1.13733 -0.00001 0.00000 8.87680 0.00011 -0.00109 0.01437 0.00000 -0.00001 -1.13653 0.00000 0.00011 8.86751 Atom # 11 0.65161 -1.87907 -0.00203 0.00216 0.00103 0.01447 -0.01540 -0.00735 -1.87907 5.48943 0.00549 -0.00588 -0.00281 -0.03934 0.04211 0.02014 -0.00203 0.00549 -0.37214 0.00059 0.00110 1.30819 -0.00305 -0.00592 0.00216 -0.00588 0.00059 -0.37032 0.00019 -0.00305 1.29843 -0.00121 0.00103 -0.00281 0.00110 0.00019 -0.36965 -0.00592 -0.00121 1.29492 0.01447 -0.03934 1.30819 -0.00305 -0.00592 -2.08184 0.01522 0.03038 -0.01540 0.04211 -0.00305 1.29843 -0.00121 0.01522 -2.03181 0.00702 -0.00735 0.02014 -0.00592 -0.00121 1.29492 0.03038 0.00702 -2.01427 Augmentation waves occupancies Rhoij: Atom # 1 1.46789 -0.01091 0.00000 0.10776 -0.04331 0.00000 -0.00046 -0.00040 -0.01091 0.00016 0.00000 0.00500 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27476 0.00000 0.00000 0.00906 0.00000 0.00000 0.10776 0.00500 0.00000 0.84723 0.00787 0.00000 0.00367 0.00011 -0.04331 -0.00052 0.00000 0.00787 1.12253 0.00000 0.00013 0.00806 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00367 0.00013 0.00000 0.00002 0.00000 -0.00040 -0.00000 0.00000 0.00011 0.00806 0.00000 0.00000 0.00007 Atom # 11 2.00254 0.02929 0.01378 0.01837 0.01128 0.01105 -0.00899 -0.00424 0.02929 0.00247 0.02941 -0.02810 -0.01363 0.00144 -0.00127 -0.00061 0.01378 0.02941 1.84213 -0.04809 -0.00021 0.05382 -0.00659 -0.00999 0.01837 -0.02810 -0.04809 1.81281 0.09518 -0.00650 0.03440 0.00179 0.01128 -0.01363 -0.00021 0.09518 1.76716 -0.01007 0.00181 0.02765 0.01105 0.00144 0.05382 -0.00650 -0.01007 0.00200 -0.00041 -0.00053 -0.00899 -0.00127 -0.00659 0.03440 0.00181 -0.00041 0.00112 0.00019 -0.00424 -0.00061 -0.00999 0.00179 0.02765 -0.00053 0.00019 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16460824104243E+00 2.76318317730167E-16 1.17085509023618E-01 8.52794669019129E+00 5.00621132371583E-17 -5.35377908527577E-01 1.07163198889042E+01 -3.78472891290419E+00 5.67845540124878E-01 1.49149801727483E+01 -3.63124291892187E+00 -7.27784725785282E-01 1.07163198889042E+01 3.78472891290419E+00 5.67845540124878E-01 1.49149801727483E+01 3.63124291892187E+00 -7.27784725785282E-01 1.70911246451365E+01 1.23222433124098E-16 1.79141693663909E-01 2.13378122823699E+01 3.51980499988207E-16 -7.73659518871736E-01 1.05874829844862E+01 2.14850485900333E+00 3.77106373335795E+00 9.82059895964263E+00 -4.33148347912308E-17 2.85156659510017E+00 1.05874829844862E+01 -2.14850485900333E+00 3.77106373335794E+00 Reduced coordinates (xred) 1.63923940922878E-01 1.63923940922878E-01 3.87657339349074E-03 3.35670139548699E-01 3.35670139548699E-01 -1.77257781340139E-02 6.79825646031870E-01 1.63788584506027E-01 1.88007459746060E-02 8.34626225765952E-01 3.39516544547310E-01 -2.40961578225627E-02 1.63788584506027E-01 6.79825646031870E-01 1.88007459746060E-02 3.39516544547310E-01 8.34626225765952E-01 -2.40961578225627E-02 6.72727023642840E-01 6.72727023642840E-01 5.93118592653765E-03 8.39881707366348E-01 8.39881707366348E-01 -2.56150221448331E-02 2.70264666870320E-01 5.63207215630917E-01 1.24855803726698E-01 3.86550472580534E-01 3.86550472580534E-01 9.44122572000134E-02 5.63207215630917E-01 2.70264666870320E-01 1.24855803726697E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.39855E-03 2.21639E-03 (free atoms) -8.47888501423606E-04 -1.31579202414075E-20 3.85772876307687E-04 7.81628869059019E-04 5.84392238327746E-20 -2.13399480748940E-03 7.78097981200585E-05 3.93082090290508E-03 2.75459719407445E-03 -1.99333589984520E-04 1.20821249599480E-04 -2.09922825980485E-04 7.78097981200584E-05 -3.93082090290508E-03 2.75459719407445E-03 -1.99333589984520E-04 -1.20821249599480E-04 -2.09922825980485E-04 8.69172008292739E-04 5.21791880250328E-20 1.08420613709113E-03 -1.74406426818205E-03 -2.75446301632045E-20 -2.38001349258225E-03 -1.40761974990866E-03 1.14086212127349E-03 -4.22193594591864E-03 3.99943897580015E-03 -1.12718104942050E-20 6.39855244232218E-03 -1.40761974990866E-03 -1.14086212127349E-03 -4.22193594591864E-03 Reduced forces (fred) 1.07706153861173E-02 1.07706153861173E-02 -1.16516338026346E-02 -9.92892804795163E-03 -9.92892804795163E-03 6.44537953823342E-02 2.78410944844120E-02 -2.98179096137963E-02 -8.31980674388349E-02 3.41823773070819E-03 1.64597867900261E-03 6.34037291203426E-03 -2.98179096137963E-02 2.78410944844120E-02 -8.31980674388349E-02 1.64597867900261E-03 3.41823773070819E-03 6.34037291203426E-03 -1.10409769562651E-02 -1.10409769562651E-02 -3.27466591142068E-02 2.21546175112878E-02 2.21546175112878E-02 7.18843842167377E-02 2.62481401844085E-02 9.51347448712805E-03 1.27516615607751E-01 -5.08043438450513E-02 -5.08043438450513E-02 -1.93257728844131E-01 9.51347448712805E-03 2.62481401844085E-02 1.27516615607751E-01 Scale of Primitive Cell (acell) [bohr] 1.46684383548473E+01 1.46684383548473E+01 3.02033515527448E+01 Real space primitive translations (rprimd) [bohr] 1.27028676152978E+01 -7.33421917742365E+00 0.00000000000000E+00 1.27028676152978E+01 7.33421917742365E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02033515527448E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.62782766139956E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46681156456536E+01 1.46681156456536E+01 3.02033515527448E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 9.23511536714349E-06 0.00000000000000E+00 -1.97904580214141E-07 0.00000000000000E+00 5.93806413535363E-06 0.00000000000000E+00 -1.97904580214141E-07 0.00000000000000E+00 7.40767057319176E-06 Total energy (etotal) [Ha]= -6.97158655660222E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.29777E-04 Relative = 3.29590E-06 --- Iteration: ( 13/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717023026764 -6.972E+01 2.056E-05 3.233E-01 3.219E-02 3.641E-02 ETOT 2 -69.716153139630 8.699E-04 4.371E-06 4.023E-02 3.383E-02 5.288E-03 ETOT 3 -69.716089479930 6.366E-05 6.977E-06 6.006E-03 5.312E-03 2.221E-03 ETOT 4 -69.716077423420 1.206E-05 1.612E-06 2.020E-03 2.520E-03 1.766E-03 ETOT 5 -69.716076467869 9.556E-07 1.483E-06 2.328E-04 8.397E-04 1.839E-03 ETOT 6 -69.716078436760 -1.969E-06 1.092E-06 2.137E-04 3.040E-04 1.876E-03 ETOT 7 -69.716080670270 -2.234E-06 7.112E-07 6.775E-05 1.821E-04 1.882E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.821E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.61048150E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.50873689E-06 sigma(3 1)= -4.44093902E-07 sigma(3 3)= -9.02812819E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51576623 2 1.90945 1.58278629 3 1.90945 1.51816001 4 1.90945 1.52747424 5 1.90945 1.51816001 6 1.90945 1.52747424 7 1.90945 1.50430547 8 1.90945 1.53127782 9 1.41465 4.64644524 10 1.50737 2.69595788 11 1.41465 4.64644524 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432437344332814 Compensation charge over fine fft grid = 0.432700052347397 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09529 0.00000 0.00014 0.00007 0.00000 -0.00101 -0.00110 -4.09529 33.39375 0.00000 -0.00089 -0.00113 0.00000 0.00654 0.01451 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13577 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13696 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13616 0.00000 0.00000 -1.13577 0.00000 0.00000 8.85756 0.00000 0.00000 -0.00101 0.00654 0.00000 -1.13696 -0.00001 0.00000 8.87148 0.00011 -0.00110 0.01451 0.00000 -0.00001 -1.13616 0.00000 0.00011 8.86219 Atom # 11 0.65170 -1.87936 -0.00206 0.00217 0.00102 0.01464 -0.01546 -0.00725 -1.87936 5.49042 0.00556 -0.00590 -0.00277 -0.03980 0.04224 0.01985 -0.00206 0.00556 -0.37245 0.00056 0.00109 1.30983 -0.00291 -0.00586 0.00217 -0.00590 0.00056 -0.37058 0.00021 -0.00291 1.29976 -0.00133 0.00102 -0.00277 0.00109 0.00021 -0.36989 -0.00586 -0.00133 1.29620 0.01464 -0.03980 1.30983 -0.00291 -0.00586 -2.09034 0.01447 0.03007 -0.01546 0.04224 -0.00291 1.29976 -0.00133 0.01447 -2.03864 0.00763 -0.00725 0.01985 -0.00586 -0.00133 1.29620 0.03007 0.00763 -2.02088 Augmentation waves occupancies Rhoij: Atom # 1 1.46808 -0.01095 0.00000 0.10783 -0.04366 0.00000 -0.00045 -0.00041 -0.01095 0.00015 0.00000 0.00489 -0.00039 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27356 0.00000 0.00000 0.00903 0.00000 0.00000 0.10783 0.00489 0.00000 0.84561 0.00806 0.00000 0.00366 0.00011 -0.04366 -0.00039 0.00000 0.00806 1.11726 0.00000 0.00013 0.00802 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00011 0.00802 0.00000 0.00000 0.00007 Atom # 11 2.00289 0.02964 0.01328 0.01628 0.01053 0.01115 -0.00912 -0.00421 0.02964 0.00250 0.02976 -0.02802 -0.01333 0.00145 -0.00128 -0.00061 0.01328 0.02976 1.84624 -0.04723 -0.00174 0.05448 -0.00623 -0.00990 0.01628 -0.02802 -0.04723 1.82010 0.09591 -0.00612 0.03450 0.00157 0.01053 -0.01333 -0.00174 0.09591 1.77085 -0.00997 0.00158 0.02762 0.01115 0.00145 0.05448 -0.00612 -0.00997 0.00203 -0.00040 -0.00053 -0.00912 -0.00128 -0.00623 0.03450 0.00158 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00990 0.00157 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16261948590286E+00 1.10002376861223E-16 1.19242819969551E-01 8.53389953364382E+00 -2.50411467259996E-17 -5.35258624486703E-01 1.07169692566913E+01 -3.77082817925799E+00 5.77801308149785E-01 1.49167095156052E+01 -3.62920169739023E+00 -7.27748568154985E-01 1.07169692566913E+01 3.77082817925799E+00 5.77801308149784E-01 1.49167095156052E+01 3.62920169739022E+00 -7.27748568154985E-01 1.70988056248437E+01 -3.48836829515964E-16 1.84988059772716E-01 2.13375115763880E+01 3.53613967283251E-16 -7.83922293781850E-01 1.05866406107772E+01 2.15714512445613E+00 3.75838988049364E+00 9.83141395811524E+00 -1.03305171984009E-16 2.86078437481531E+00 1.05866406107772E+01 -2.15714512445613E+00 3.75838988049363E+00 Reduced coordinates (xred) 1.63814671587650E-01 1.63814671587650E-01 3.94725288427160E-03 3.35840918008542E-01 3.35840918008542E-01 -1.77184768850309E-02 6.78775136132379E-01 1.64730644372101E-01 1.91267522917734E-02 8.34397290656849E-01 3.39659515997068E-01 -2.40904033920685E-02 1.64730644372101E-01 6.78775136132379E-01 1.91267522917734E-02 3.39659515997068E-01 8.34397290656849E-01 -2.40904033920685E-02 6.72902060219732E-01 6.72902060219732E-01 6.12359429842498E-03 8.39711019280337E-01 8.39711019280337E-01 -2.59499023586104E-02 2.69591472342548E-01 5.63656467203282E-01 1.24412650587968E-01 3.86902971613214E-01 3.86902971613214E-01 9.46995330842759E-02 5.63656467203282E-01 2.69591472342548E-01 1.24412650587967E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.88185E-03 5.68031E-04 (free atoms) -5.84170576870594E-04 -1.58057539646775E-20 3.21120044965576E-04 -3.90537251224128E-04 7.40021456061472E-21 -1.88184651742015E-03 -7.02355563202250E-05 2.98107046322697E-04 -2.09555993984906E-04 -1.94075411201235E-04 1.71320260635066E-04 -1.01033030440753E-05 -7.02355563202250E-05 -2.98107046322697E-04 -2.09555993984906E-04 -1.94075411201235E-04 -1.71320260635066E-04 -1.01033030440753E-05 3.74580794577273E-04 1.68196796863276E-20 9.69522192735997E-04 3.65851090487942E-04 5.50188583709372E-21 -1.19681823295922E-03 5.75823268236678E-04 3.26133711644937E-04 1.10130477735741E-03 -3.88748658400928E-04 -1.78449012174978E-20 2.47315520209389E-05 5.75823268236678E-04 -3.26133711644937E-04 1.10130477735741E-03 Reduced forces (fred) 7.42204529913417E-03 7.42204529913417E-03 -9.70073639391625E-03 4.96188148522058E-03 4.96188148522058E-03 5.68488242496951E-02 3.07915777795102E-03 -1.29443426992650E-03 6.33049069742935E-03 3.72251866944499E-03 1.20904259165132E-03 3.05211340976652E-04 -1.29443426992650E-03 3.07915777795102E-03 6.33049069742935E-03 1.20904259165132E-03 3.72251866944499E-03 3.05211340976652E-04 -4.75915038451868E-03 -4.75915038451868E-03 -2.92883591891369E-02 -4.64823713115673E-03 -4.64823713115673E-03 3.61547601010540E-02 -4.92360186778703E-03 -9.70837909928876E-03 -3.32693878877918E-02 4.93915692927561E-03 4.93915692927561E-03 -7.47117068924408E-04 -9.70837909928876E-03 -4.92360186778703E-03 -3.32693878877918E-02 Scale of Primitive Cell (acell) [bohr] 1.46712132498309E+01 1.46712132498309E+01 3.02090652576863E+01 Real space primitive translations (rprimd) [bohr] 1.27052706743536E+01 -7.33560662491546E+00 0.00000000000000E+00 1.27052706743536E+01 7.33560662491546E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02090652576863E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63102219066511E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46708904795889E+01 1.46708904795889E+01 3.02090652576863E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.61048150241404E-06 0.00000000000000E+00 -4.44093902374786E-07 0.00000000000000E+00 -8.50873688960643E-06 0.00000000000000E+00 -4.44093902374786E-07 0.00000000000000E+00 -9.02812819075594E-06 Total energy (etotal) [Ha]= -6.97160806702695E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.15104E-04 Relative =-3.08544E-06 --- Iteration: ( 14/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716100147360 -6.972E+01 5.690E-07 8.078E-04 1.719E-03 1.753E-03 ETOT 2 -69.716096732116 3.415E-06 4.506E-07 1.475E-04 1.857E-03 1.827E-03 ETOT 3 -69.716096325255 4.069E-07 3.676E-07 2.409E-05 3.915E-04 1.819E-03 ETOT 4 -69.716096222285 1.030E-07 3.379E-07 9.881E-06 1.630E-04 1.821E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.630E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.32891093E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.82005104E-07 sigma(3 1)= -4.60227059E-07 sigma(3 3)= -1.04665648E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51588828 2 1.90945 1.58321685 3 1.90945 1.51866719 4 1.90945 1.52736892 5 1.90945 1.51866719 6 1.90945 1.52736892 7 1.90945 1.50447272 8 1.90945 1.53097536 9 1.41465 4.64365875 10 1.50737 2.69617698 11 1.41465 4.64365875 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432688894446213 Compensation charge over fine fft grid = 0.432524407704309 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09589 0.00000 0.00014 0.00007 0.00000 -0.00099 -0.00110 -4.09589 33.40132 0.00000 -0.00088 -0.00113 0.00000 0.00642 0.01453 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13590 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13709 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13629 0.00000 0.00000 -1.13590 0.00000 0.00000 8.85953 0.00000 0.00000 -0.00099 0.00642 0.00000 -1.13709 -0.00001 0.00000 8.87345 0.00010 -0.00110 0.01453 0.00000 -0.00001 -1.13629 0.00000 0.00010 8.86416 Atom # 11 0.65178 -1.87960 -0.00206 0.00217 0.00102 0.01465 -0.01545 -0.00724 -1.87960 5.49122 0.00556 -0.00589 -0.00277 -0.03984 0.04222 0.01983 -0.00206 0.00556 -0.37261 0.00056 0.00109 1.31064 -0.00291 -0.00586 0.00217 -0.00589 0.00056 -0.37072 0.00022 -0.00291 1.30055 -0.00133 0.00102 -0.00277 0.00109 0.00022 -0.37004 -0.00586 -0.00133 1.29699 0.01465 -0.03984 1.31064 -0.00291 -0.00586 -2.09460 0.01445 0.03007 -0.01545 0.04222 -0.00291 1.30055 -0.00133 0.01445 -2.04278 0.00766 -0.00724 0.01983 -0.00586 -0.00133 1.29699 0.03007 0.00766 -2.02502 Augmentation waves occupancies Rhoij: Atom # 1 1.46824 -0.01093 0.00000 0.10778 -0.04379 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00488 -0.00041 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27361 0.00000 0.00000 0.00903 0.00000 0.00000 0.10778 0.00488 0.00000 0.84619 0.00808 0.00000 0.00366 0.00011 -0.04379 -0.00041 0.00000 0.00808 1.11724 0.00000 0.00013 0.00802 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00011 0.00802 0.00000 0.00000 0.00007 Atom # 11 2.00298 0.02970 0.01325 0.01622 0.01050 0.01116 -0.00912 -0.00420 0.02970 0.00250 0.02976 -0.02801 -0.01332 0.00145 -0.00128 -0.00061 0.01325 0.02976 1.84649 -0.04726 -0.00183 0.05454 -0.00621 -0.00989 0.01622 -0.02801 -0.04726 1.82042 0.09598 -0.00610 0.03454 0.00156 0.01050 -0.01332 -0.00183 0.09598 1.77104 -0.00996 0.00158 0.02766 0.01116 0.00145 0.05454 -0.00610 -0.00996 0.00204 -0.00040 -0.00053 -0.00912 -0.00128 -0.00621 0.03454 0.00158 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00989 0.00156 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16245863440426E+00 1.30339595602001E-16 1.19130540123170E-01 8.53381124896257E+00 -1.71382389883905E-16 -5.35271237331413E-01 1.07168709112086E+01 -3.77042269845101E+00 5.78131192827487E-01 1.49165742038900E+01 -3.62909972390028E+00 -7.27530063300883E-01 1.07168709112086E+01 3.77042269845101E+00 5.78131192827486E-01 1.49165742038900E+01 3.62909972390028E+00 -7.27530063300883E-01 1.70988799821623E+01 1.24454206037720E-17 1.84959782452853E-01 2.13373325183197E+01 8.75014279831263E-17 -7.84060199642936E-01 1.05865795930875E+01 2.15743041110542E+00 3.75773085663974E+00 9.83167464144112E+00 1.28679503768120E-16 2.86125035418867E+00 1.05865795930875E+01 -2.15743041110542E+00 3.75773085663974E+00 Reduced coordinates (xred) 1.63809179531200E-01 1.63809179531200E-01 3.94355629958999E-03 3.35839161838724E-01 3.35839161838724E-01 -1.77189850544216E-02 6.78747100508463E-01 1.64755254852781E-01 1.91377702569561E-02 8.34389283811003E-01 3.39662879282844E-01 -2.40832935140306E-02 1.64755254852781E-01 6.78747100508463E-01 1.91377702569560E-02 3.39662879282844E-01 8.34389283811003E-01 -2.40832935140306E-02 6.72908429078324E-01 6.72908429078324E-01 6.12268956817128E-03 8.39708268646997E-01 8.39708268646997E-01 -2.59546001920487E-02 2.69571004866630E-01 5.63676395048304E-01 1.24391471544946E-01 3.86915209948430E-01 3.86915209948430E-01 9.47154428016419E-02 5.63676395048304E-01 2.69571004866630E-01 1.24391471544946E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82068E-03 6.00735E-04 (free atoms) -5.79236917444349E-04 -1.57063991548815E-20 3.53116393121150E-04 -3.83735218042845E-04 -1.52147642538109E-20 -1.82067536069825E-03 -1.17571704303244E-04 2.64300816843336E-04 -2.30905914191133E-04 -1.84439576392152E-04 1.70289851986688E-04 -4.30133995706384E-06 -1.17571704303244E-04 -2.64300816843336E-04 -2.30905914191133E-04 -1.84439576392152E-04 -1.70289851986688E-04 -4.30133995706384E-06 3.54916165928338E-04 -1.14635224657434E-20 1.00621644924832E-03 4.32043241156978E-04 1.60645456783424E-20 -1.17200934255492E-03 7.02471466380923E-04 3.74251767755047E-04 1.24211866650753E-03 -6.24907642969176E-04 3.98261535738721E-20 -3.80470963834953E-04 7.02471466380923E-04 -3.74251767755047E-04 1.24211866650753E-03 Reduced forces (fred) 7.35932416999473E-03 7.35932416999473E-03 -1.06672615890489E-02 4.87543486951905E-03 4.87543486951905E-03 5.50006193981509E-02 3.43256958860638E-03 -4.45024219419978E-04 6.97541614356665E-03 3.59251572800349E-03 1.09416977690223E-03 1.29938794684296E-04 -4.45024219419978E-04 3.43256958860638E-03 6.97541614356665E-03 1.09416977690223E-03 3.59251572800349E-03 1.29938794684296E-04 -4.50928288507996E-03 -4.50928288507996E-03 -3.03967028674684E-02 -5.48919823887932E-03 -5.48919823887932E-03 3.54051255772577E-02 -6.17969475878555E-03 -1.16703941619209E-02 -3.75230518842847E-02 7.93958013105982E-03 7.93958013105982E-03 1.14936133731763E-02 -1.16703941619209E-02 -6.17969475878555E-03 -3.75230518842847E-02 Scale of Primitive Cell (acell) [bohr] 1.46711381914676E+01 1.46711381914676E+01 3.02089107072101E+01 Real space primitive translations (rprimd) [bohr] 1.27052056738110E+01 -7.33556909573382E+00 0.00000000000000E+00 1.27052056738110E+01 7.33556909573382E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02089107072101E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63093576567632E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46708154228769E+01 1.46708154228769E+01 3.02089107072101E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.32891092524479E-06 0.00000000000000E+00 -4.60227059280335E-07 0.00000000000000E+00 2.82005103720826E-07 0.00000000000000E+00 -4.60227059280335E-07 0.00000000000000E+00 -1.04665648112910E-06 Total energy (etotal) [Ha]= -6.97160962222851E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.55520E-05 Relative =-2.23076E-07 --- Iteration: ( 15/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.730884351005 -6.973E+01 2.013E-04 8.373E+00 1.503E-01 1.515E-01 ETOT 2 -69.719703791157 1.118E-02 2.667E-04 3.262E+00 1.856E-01 3.414E-02 ETOT 3 -69.713694960660 6.009E-03 2.939E-04 7.440E-02 3.689E-02 1.519E-02 ETOT 4 -69.714371302746 -6.763E-04 1.576E-05 1.664E-01 1.515E-02 2.160E-02 ETOT 5 -69.714134289525 2.370E-04 6.371E-06 3.872E-02 4.725E-03 2.463E-02 ETOT 6 -69.714121590752 1.270E-05 3.143E-05 2.064E-03 3.934E-03 2.379E-02 ETOT 7 -69.714150543374 -2.895E-05 5.759E-06 9.787E-03 2.267E-03 2.489E-02 ETOT 8 -69.714143408914 7.134E-06 1.969E-06 3.493E-03 1.096E-03 2.494E-02 ETOT 9 -69.714153789191 -1.038E-05 1.377E-06 1.409E-04 8.558E-04 2.520E-02 ETOT 10 -69.714166393781 -1.260E-05 1.053E-06 1.681E-04 2.217E-04 2.535E-02 ETOT 11 -69.714173561420 -7.168E-06 1.086E-06 7.953E-05 2.095E-04 2.546E-02 At SCF step 11, forces are converged : for the second time, max diff in force= 2.095E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14849607E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35260644E-05 sigma(3 1)= 7.84278711E-07 sigma(3 3)= -7.02126234E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51798651 2 1.90945 1.58598999 3 1.90945 1.50365984 4 1.90945 1.52465338 5 1.90945 1.50365984 6 1.90945 1.52465338 7 1.90945 1.50134218 8 1.90945 1.53979111 9 1.41465 4.62312356 10 1.50737 2.67099453 11 1.41465 4.62312356 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.420568938575102 Compensation charge over fine fft grid = 0.421028422305810 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44960 -4.09608 0.00000 0.00015 0.00007 0.00000 -0.00109 -0.00113 -4.09608 33.40379 0.00000 -0.00097 -0.00115 0.00000 0.00750 0.01475 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13594 0.00000 0.00000 0.00015 -0.00097 0.00000 0.12783 0.00000 0.00000 -1.13713 -0.00001 0.00007 -0.00115 0.00000 0.00000 0.12778 0.00000 -0.00001 -1.13633 0.00000 0.00000 -1.13594 0.00000 0.00000 8.86014 0.00000 0.00000 -0.00109 0.00750 0.00000 -1.13713 -0.00001 0.00000 8.87407 0.00009 -0.00113 0.01475 0.00000 -0.00001 -1.13633 0.00000 0.00009 8.86476 Atom # 11 0.65111 -1.87740 -0.00196 0.00215 0.00103 0.01393 -0.01536 -0.00734 -1.87740 5.48392 0.00529 -0.00587 -0.00281 -0.03787 0.04206 0.02015 -0.00196 0.00529 -0.37074 0.00065 0.00110 1.30076 -0.00337 -0.00589 0.00215 -0.00587 0.00065 -0.36911 0.00015 -0.00337 1.29199 -0.00095 0.00103 -0.00281 0.00110 0.00015 -0.36843 -0.00589 -0.00095 1.28842 0.01393 -0.03787 1.30076 -0.00337 -0.00589 -2.04334 0.01688 0.03031 -0.01536 0.04206 -0.00337 1.29199 -0.00095 0.01688 -1.99839 0.00563 -0.00734 0.02015 -0.00589 -0.00095 1.28842 0.03031 0.00563 -1.98050 Augmentation waves occupancies Rhoij: Atom # 1 1.47041 -0.01087 0.00000 0.10670 -0.04437 0.00000 -0.00048 -0.00040 -0.01087 0.00015 0.00000 0.00468 -0.00071 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27145 0.00000 0.00000 0.00900 0.00000 0.00000 0.10670 0.00468 0.00000 0.84301 0.00807 0.00000 0.00365 0.00012 -0.04437 -0.00071 0.00000 0.00807 1.12029 0.00000 0.00014 0.00804 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00048 0.00003 0.00000 0.00365 0.00014 0.00000 0.00002 0.00000 -0.00040 -0.00000 0.00000 0.00012 0.00804 0.00000 0.00000 0.00007 Atom # 11 2.00089 0.02796 0.01278 0.02318 0.01294 0.01061 -0.00875 -0.00417 0.02796 0.00240 0.02848 -0.02851 -0.01384 0.00139 -0.00127 -0.00060 0.01278 0.02848 1.82799 -0.04736 0.00480 0.05184 -0.00739 -0.00994 0.02318 -0.02851 -0.04736 1.79756 0.09167 -0.00735 0.03400 0.00222 0.01294 -0.01384 0.00480 0.09167 1.75693 -0.01004 0.00224 0.02722 0.01061 0.00139 0.05184 -0.00735 -0.01004 0.00190 -0.00044 -0.00051 -0.00875 -0.00127 -0.00739 0.03400 0.00224 -0.00044 0.00110 0.00020 -0.00417 -0.00060 -0.00994 0.00222 0.02722 -0.00051 0.00020 0.00068 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.17394151906446E+00 2.65687899544427E-16 1.26107861173303E-01 8.53750613409049E+00 8.47284324900294E-17 -5.35386854241984E-01 1.07230190314643E+01 -3.80268801572725E+00 5.51743694354141E-01 1.49246606849243E+01 -3.63685654562081E+00 -7.42813162438208E-01 1.07230190314643E+01 3.80268801572725E+00 5.51743694354140E-01 1.49246606849243E+01 3.63685654562081E+00 -7.42813162438208E-01 1.70902197816853E+01 -2.10944211673904E-16 1.84868628987444E-01 2.13485918878362E+01 -4.23062310582710E-16 -7.71231211145479E-01 1.05909368414905E+01 2.13538647858075E+00 3.80845028211447E+00 9.80950528593422E+00 2.04551068972212E-18 2.82578080028576E+00 1.05909368414905E+01 -2.13538647858075E+00 3.80845028211443E+00 Reduced coordinates (xred) 1.64220710272428E-01 1.64220710272428E-01 4.17349940885506E-03 3.35902004110925E-01 3.35902004110925E-01 -1.77184570327224E-02 6.81020893176659E-01 1.62757963603548E-01 1.82597814347358E-02 8.35030977854802E-01 3.39368982977709E-01 -2.45831644869885E-02 1.62757963603548E-01 6.81020893176659E-01 1.82597814347358E-02 3.39368982977709E-01 8.35030977854802E-01 -2.45831644869885E-02 6.72402336841874E-01 6.72402336841874E-01 6.11816826180763E-03 8.39944907498960E-01 8.39944907498960E-01 -2.55236507372281E-02 2.71178360387511E-01 5.62207139920038E-01 1.26039446337256E-01 3.85947890769281E-01 3.85947890769281E-01 9.35183135279695E-02 5.62207139920038E-01 2.71178360387511E-01 1.26039446337255E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.54560E-02 7.14286E-03 (free atoms) -1.34753957974746E-03 -8.00650262461031E-20 9.53020163635116E-05 6.12424235196952E-04 2.61073965781483E-20 -4.60170275604858E-03 1.11022938227598E-03 7.15317636814091E-03 6.43273288835627E-03 -7.88376200073601E-05 -5.55226167811985E-07 1.10153526219079E-04 1.11022938227598E-03 -7.15317636814091E-03 6.43273288835627E-03 -7.88376200073601E-05 5.55226167812015E-07 1.10153526219079E-04 1.60361105342727E-03 9.27516844467255E-20 5.42895583104792E-04 -4.51074866390389E-03 -8.76680069757473E-20 -3.35246232255093E-03 -6.56657475713881E-03 -8.23735559788585E-05 -1.56129016120765E-02 1.47126189447675E-02 -5.22775788850257E-19 2.54559978741334E-02 -6.56657475713881E-03 8.23735559788590E-05 -1.56129016120765E-02 Reduced forces (fred) 1.71249758668073E-02 1.71249758668073E-02 -2.87967776480472E-03 -7.78288846251274E-03 -7.78288846251274E-03 1.39046597464304E-01 3.83763575982362E-02 -6.65946773624093E-02 -1.94373619492693E-01 9.97820485066635E-04 1.00596828717201E-03 -3.32843597933951E-03 -6.65946773624093E-02 3.83763575982362E-02 -1.94373619492693E-01 1.00596828717201E-03 9.97820485066635E-04 -3.32843597933951E-03 -2.03792163157346E-02 -2.03792163157346E-02 -1.64043154482105E-02 5.73240765403451E-02 5.73240765403451E-02 1.01299128559590E-01 8.28457847683461E-02 8.40545956489223E-02 4.71764683812024E-01 -1.86972797054239E-01 -1.86972797054239E-01 -7.69186989490861E-01 8.40545956489223E-02 8.28457847683461E-02 4.71764683812024E-01 Scale of Primitive Cell (acell) [bohr] 1.46747444153858E+01 1.46747444153858E+01 3.02163361771983E+01 Real space primitive translations (rprimd) [bohr] 1.27083286637241E+01 -7.33737220769290E+00 0.00000000000000E+00 1.27083286637241E+01 7.33737220769290E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02163361771983E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63508910540654E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46744215674573E+01 1.46744215674573E+01 3.02163361771983E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.14849607196407E-05 0.00000000000000E+00 7.84278711467398E-07 0.00000000000000E+00 -1.35260643623761E-05 0.00000000000000E+00 7.84278711467398E-07 0.00000000000000E+00 -7.02126233654508E-06 Total energy (etotal) [Ha]= -6.97141735614201E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.92266E-03 Relative = 2.75788E-05 --- Iteration: ( 16/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.724385971039 -6.972E+01 7.797E-03 2.948E+00 1.166E-01 1.322E-01 ETOT 2 -69.716958698320 7.427E-03 5.142E-03 3.540E-01 1.177E-01 1.934E-02 ETOT 3 -69.716293921081 6.648E-04 1.849E-04 7.612E-02 1.683E-02 1.190E-02 ETOT 4 -69.716089128170 2.048E-04 5.266E-04 2.490E-02 8.172E-03 4.301E-03 ETOT 5 -69.716050137459 3.899E-05 2.032E-04 2.011E-03 2.749E-03 1.552E-03 ETOT 6 -69.716026955912 2.318E-05 4.654E-06 2.157E-03 9.575E-04 1.666E-03 ETOT 7 -69.716015322050 1.163E-05 2.545E-06 9.248E-04 4.475E-04 1.607E-03 ETOT 8 -69.716021500509 -6.178E-06 1.611E-06 1.830E-04 3.398E-04 1.619E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 3.398E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.48056413E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.19904784E-05 sigma(3 1)= -4.27818673E-07 sigma(3 3)= 1.84990919E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51580573 2 1.90945 1.58369829 3 1.90945 1.51845901 4 1.90945 1.52793070 5 1.90945 1.51845901 6 1.90945 1.52793070 7 1.90945 1.50487663 8 1.90945 1.53195623 9 1.41465 4.64443710 10 1.50737 2.69523857 11 1.41465 4.64443710 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432695434768247 Compensation charge over fine fft grid = 0.432472838214539 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44972 -4.09781 0.00000 0.00014 0.00007 0.00000 -0.00100 -0.00108 -4.09781 33.42547 0.00000 -0.00088 -0.00112 0.00000 0.00650 0.01438 0.00000 0.00000 0.12777 0.00000 0.00000 -1.13633 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12785 0.00000 0.00000 -1.13753 -0.00001 0.00007 -0.00112 0.00000 0.00000 0.12779 0.00000 -0.00001 -1.13672 0.00000 0.00000 -1.13633 0.00000 0.00000 8.86590 0.00000 0.00000 -0.00100 0.00650 0.00000 -1.13753 -0.00001 0.00000 8.87987 0.00011 -0.00108 0.01438 0.00000 -0.00001 -1.13672 0.00000 0.00011 8.87054 Atom # 11 0.65197 -1.88023 -0.00206 0.00217 0.00102 0.01463 -0.01549 -0.00725 -1.88023 5.49328 0.00556 -0.00591 -0.00277 -0.03978 0.04231 0.01986 -0.00206 0.00556 -0.37293 0.00056 0.00109 1.31237 -0.00291 -0.00586 0.00217 -0.00591 0.00056 -0.37105 0.00021 -0.00291 1.30231 -0.00133 0.00102 -0.00277 0.00109 0.00021 -0.37037 -0.00586 -0.00133 1.29875 0.01463 -0.03978 1.31237 -0.00291 -0.00586 -2.10378 0.01449 0.03006 -0.01549 0.04231 -0.00291 1.30231 -0.00133 0.01449 -2.05211 0.00764 -0.00725 0.01986 -0.00586 -0.00133 1.29875 0.03006 0.00764 -2.03440 Augmentation waves occupancies Rhoij: Atom # 1 1.46834 -0.01095 0.00000 0.10871 -0.04263 0.00000 -0.00045 -0.00040 -0.01095 0.00016 0.00000 0.00500 -0.00023 0.00000 0.00003 0.00000 0.00000 0.00000 1.27377 0.00000 0.00000 0.00903 0.00000 0.00000 0.10871 0.00500 0.00000 0.84672 0.00800 0.00000 0.00366 0.00011 -0.04263 -0.00023 0.00000 0.00800 1.11791 0.00000 0.00013 0.00802 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00011 0.00802 0.00000 0.00000 0.00007 Atom # 11 2.00301 0.02960 0.01324 0.01662 0.01066 0.01115 -0.00913 -0.00420 0.02960 0.00249 0.02975 -0.02808 -0.01335 0.00145 -0.00128 -0.00061 0.01324 0.02975 1.84565 -0.04742 -0.00172 0.05444 -0.00625 -0.00990 0.01662 -0.02808 -0.04742 1.81925 0.09599 -0.00614 0.03447 0.00158 0.01066 -0.01335 -0.00172 0.09599 1.77031 -0.00997 0.00159 0.02762 0.01115 0.00145 0.05444 -0.00614 -0.00997 0.00203 -0.00040 -0.00053 -0.00913 -0.00128 -0.00625 0.03447 0.00159 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00990 0.00158 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16275594466912E+00 2.38005142034972E-16 1.19416425030711E-01 8.53395146670890E+00 6.27181985601220E-17 -5.35499717049428E-01 1.07170515912727E+01 -3.77125075291001E+00 5.77373198378600E-01 1.49167940907580E+01 -3.62932726495234E+00 -7.28075721938888E-01 1.07170515912727E+01 3.77125075291002E+00 5.77373198378600E-01 1.49167940907580E+01 3.62932726495234E+00 -7.28075721938888E-01 1.70986139948815E+01 2.29137828468387E-16 1.85084861778779E-01 2.13375812612687E+01 2.18047353294201E-17 -7.83863112340195E-01 1.05866658324303E+01 2.15686670524392E+00 3.75929757050303E+00 9.83113351447075E+00 -1.86894049638251E-16 2.86040259279244E+00 1.05866658324303E+01 -2.15686670524392E+00 3.75929757050302E+00 Reduced coordinates (xred) 1.63819832666580E-01 1.63819832666580E-01 3.95299462595076E-03 3.35842533130318E-01 3.35842533130318E-01 -1.77264350624309E-02 6.78806312851083E-01 1.64704871420833E-01 1.91125563319422E-02 8.34408112814775E-01 3.39653852071343E-01 -2.41012022874532E-02 1.64704871420833E-01 6.78806312851083E-01 1.91125563319422E-02 3.39653852071343E-01 8.34408112814775E-01 -2.41012022874532E-02 6.72893660042464E-01 6.72893660042464E-01 6.12679088130628E-03 8.39712689908472E-01 8.39712689908472E-01 -2.59479101787292E-02 2.69611098047247E-01 5.63637763148524E-01 1.24442538702080E-01 3.86891441312065E-01 3.86891441312065E-01 9.46867742394420E-02 5.63637763148524E-01 2.69611098047247E-01 1.24442538702079E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61933E-03 5.24987E-04 (free atoms) -5.72737111627446E-04 -2.23735940034256E-20 3.24998398680288E-04 -3.67774766834048E-04 -1.10267972596336E-20 -1.61932601567784E-03 -1.04822414415699E-04 5.52611955051404E-04 6.25220186050444E-04 -1.82337870727036E-04 1.46507898495625E-04 -1.75880424095719E-05 -1.04822414415699E-04 -5.52611955051404E-04 6.25220186050444E-04 -1.82337870727036E-04 -1.46507898495625E-04 -1.75880424095719E-05 3.97333175816690E-04 -2.62816832371531E-20 9.93638389455892E-04 3.08665465473139E-04 2.69474949443352E-21 -1.24554302228606E-03 4.62507596324686E-04 3.34967668081636E-04 -2.73814911224089E-04 -1.16181385192237E-04 -1.03551477782515E-20 8.78597784994159E-04 4.62507596324686E-04 -3.34967668081636E-04 -2.73814911224089E-04 Reduced forces (fred) 7.27678931589507E-03 7.27678931589507E-03 -9.81791036504917E-03 4.67268392360547E-03 4.67268392360547E-03 4.89183877159871E-02 5.38554793998861E-03 -2.72195024463740E-03 -1.88873415068766E-02 3.39138064102383E-03 1.24192927604901E-03 5.31318999032143E-04 -2.72195024463740E-03 5.38554793998861E-03 -1.88873415068766E-02 1.24192927604901E-03 3.39138064102383E-03 5.31318999032143E-04 -5.04823198974800E-03 -5.04823198974800E-03 -3.00169252604427E-02 -3.92168329193544E-03 -3.92168329193544E-03 3.76267384647847E-02 -3.41909751895753E-03 -8.33348588145260E-03 8.27170307893289E-03 1.47611783016899E-03 1.47611783016899E-03 -2.65416516974568E-02 -8.33348588145260E-03 -3.41909751895753E-03 8.27170307893289E-03 Scale of Primitive Cell (acell) [bohr] 1.46712319748346E+01 1.46712319748346E+01 3.02091038137926E+01 Real space primitive translations (rprimd) [bohr] 1.27052868902067E+01 -7.33561598741729E+00 0.00000000000000E+00 1.27052868902067E+01 7.33561598741729E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02091038137926E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63104375146800E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46709092041806E+01 1.46709092041806E+01 3.02091038137926E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.48056413350541E-05 0.00000000000000E+00 -4.27818673427910E-07 0.00000000000000E+00 2.19904783885455E-05 0.00000000000000E+00 -4.27818673427910E-07 0.00000000000000E+00 1.84990918841760E-05 Total energy (etotal) [Ha]= -6.97160215005095E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.84794E-03 Relative =-2.65070E-05 --- Iteration: ( 17/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716133367977 -6.972E+01 1.891E-06 1.687E-02 6.433E-03 6.707E-03 ETOT 2 -69.716090195960 4.317E-05 9.082E-07 9.077E-04 7.570E-03 1.722E-03 ETOT 3 -69.716088383761 1.812E-06 8.066E-07 6.537E-05 1.233E-03 2.096E-03 ETOT 4 -69.716088579968 -1.962E-07 4.524E-07 2.140E-05 3.321E-04 2.203E-03 ETOT 5 -69.716088702482 -1.225E-07 4.324E-07 3.759E-06 8.728E-05 2.115E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.728E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.59942064E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.42049035E-07 sigma(3 1)= -4.98830783E-07 sigma(3 3)= -1.87641223E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51642577 2 1.90945 1.58302051 3 1.90945 1.51985453 4 1.90945 1.52728012 5 1.90945 1.51985453 6 1.90945 1.52728012 7 1.90945 1.50455186 8 1.90945 1.53091274 9 1.41465 4.64264619 10 1.50737 2.69823169 11 1.41465 4.64264619 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.433298694421716 Compensation charge over fine fft grid = 0.432965249954511 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09575 0.00000 0.00014 0.00007 0.00000 -0.00099 -0.00109 -4.09575 33.39962 0.00000 -0.00087 -0.00113 0.00000 0.00636 0.01446 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13626 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85908 0.00000 0.00000 -0.00099 0.00636 0.00000 -1.13706 -0.00001 0.00000 8.87300 0.00010 -0.00109 0.01446 0.00000 -0.00001 -1.13626 0.00000 0.00010 8.86372 Atom # 11 0.65180 -1.87969 -0.00206 0.00217 0.00101 0.01468 -0.01545 -0.00724 -1.87969 5.49149 0.00557 -0.00589 -0.00276 -0.03991 0.04221 0.01981 -0.00206 0.00557 -0.37268 0.00056 0.00109 1.31102 -0.00288 -0.00586 0.00217 -0.00589 0.00056 -0.37079 0.00022 -0.00288 1.30088 -0.00135 0.00101 -0.00276 0.00109 0.00022 -0.37010 -0.00586 -0.00135 1.29731 0.01468 -0.03991 1.31102 -0.00288 -0.00586 -2.09657 0.01432 0.03006 -0.01545 0.04221 -0.00288 1.30088 -0.00135 0.01432 -2.04451 0.00774 -0.00724 0.01981 -0.00586 -0.00135 1.29731 0.03006 0.00774 -2.02672 Augmentation waves occupancies Rhoij: Atom # 1 1.46787 -0.01096 0.00000 0.10812 -0.04338 0.00000 -0.00045 -0.00040 -0.01096 0.00016 0.00000 0.00494 -0.00033 0.00000 0.00003 0.00000 0.00000 0.00000 1.27361 0.00000 0.00000 0.00903 0.00000 0.00000 0.10812 0.00494 0.00000 0.84606 0.00807 0.00000 0.00366 0.00011 -0.04338 -0.00033 0.00000 0.00807 1.11694 0.00000 0.00013 0.00801 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00011 0.00801 0.00000 0.00000 0.00007 Atom # 11 2.00296 0.02976 0.01321 0.01587 0.01041 0.01117 -0.00913 -0.00420 0.02976 0.00250 0.02982 -0.02800 -0.01330 0.00145 -0.00128 -0.00061 0.01321 0.02982 1.84725 -0.04714 -0.00206 0.05465 -0.00616 -0.00989 0.01587 -0.02800 -0.04714 1.82152 0.09611 -0.00604 0.03455 0.00153 0.01041 -0.01330 -0.00206 0.09611 1.77176 -0.00996 0.00155 0.02768 0.01117 0.00145 0.05465 -0.00604 -0.00996 0.00204 -0.00040 -0.00053 -0.00913 -0.00128 -0.00616 0.03455 0.00155 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00989 0.00153 0.02768 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16191457060325E+00 1.19957799630183E-16 1.18999268593432E-01 8.53366821654476E+00 -2.72092944755176E-17 -5.35616344026446E-01 1.07166801861531E+01 -3.76906137590839E+00 5.79556182337519E-01 1.49162424309470E+01 -3.62876184886355E+00 -7.27146378690162E-01 1.07166801861531E+01 3.76906137590839E+00 5.79556182337519E-01 1.49162424309470E+01 3.62876184886355E+00 -7.27146378690162E-01 1.70993759836074E+01 -1.15761142081426E-16 1.85349868165738E-01 2.13370701182339E+01 3.56635926136447E-16 -7.85098896856957E-01 1.05865498309963E+01 2.15838232596674E+00 3.75560007618076E+00 9.83250973288843E+00 -1.25098072320079E-16 2.86297044554392E+00 1.05865498309963E+01 -2.15838232596674E+00 3.75560007618075E+00 Reduced coordinates (xred) 1.63788656051148E-01 1.63788656051148E-01 3.93923218923243E-03 3.35835352855807E-01 3.35835352855807E-01 -1.77305051401335E-02 6.78650483206254E-01 1.64841431509128E-01 1.91850453865616E-02 8.34357718746142E-01 3.39674693333767E-01 -2.40707229134868E-02 1.64841431509128E-01 6.78650483206254E-01 1.91850453865616E-02 3.39674693333767E-01 8.34357718746142E-01 -2.40707229134868E-02 6.72931595340842E-01 6.72931595340842E-01 6.13563575288028E-03 8.39702492554550E-01 8.39702492554550E-01 -2.59891248306421E-02 2.69506410574077E-01 5.63743162247437E-01 1.24321610416954E-01 3.86950170994549E-01 3.86950170994549E-01 9.47728962472819E-02 5.63743162247437E-01 2.69506410574077E-01 1.24321610416953E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.11528E-03 8.29036E-04 (free atoms) -5.46968932558565E-04 5.21033313252885E-21 3.59187656236749E-04 -4.16389479590494E-04 -2.78765477886891E-20 -1.66823364157492E-03 -1.54723758259690E-04 -5.71808499660560E-05 -6.51624187097703E-04 -1.82712960200643E-04 1.92260771967367E-04 1.68542554865009E-05 -1.54723758259690E-04 5.71808499660559E-05 -6.51624187097703E-04 -1.82712960200643E-04 -1.92260771967367E-04 1.68542554865009E-05 3.12621057376595E-04 -2.22347669191531E-21 1.00963424387061E-03 6.32499008420101E-04 -4.36686993249631E-20 -1.05300899216965E-03 1.01187246782265E-03 3.67938775011332E-04 2.11527724034511E-03 -1.33063315237226E-03 8.83016769183044E-20 -1.60859388383061E-03 1.01187246782265E-03 -3.67938775011332E-04 2.11527724034511E-03 Reduced forces (fred) 6.94931512647587E-03 6.94931512647587E-03 -1.08506090341150E-02 5.29028531015116E-03 5.29028531015116E-03 5.03952480214308E-02 1.54633471573052E-03 2.38523832140586E-03 1.96847502095391E-02 3.73172769327046E-03 9.11058624358509E-04 -5.09145939927762E-04 2.38523832140586E-03 1.54633471573052E-03 1.96847502095391E-02 9.11058624358509E-04 3.73172769327046E-03 -5.09145939927762E-04 -3.97189330794293E-03 -3.97189330794293E-03 -3.04997854393793E-02 -8.03598644283909E-03 -8.03598644283909E-03 3.18100822370948E-02 -1.01569524709626E-02 -1.55550038327036E-02 -6.38998749963118E-02 1.69058762630559E-02 1.69058762630559E-02 4.85936056683698E-02 -1.55550038327036E-02 -1.01569524709626E-02 -6.38998749963118E-02 Scale of Primitive Cell (acell) [bohr] 1.46710586878883E+01 1.46710586878883E+01 3.02087470037197E+01 Real space primitive translations (rprimd) [bohr] 1.27051368237113E+01 -7.33552934394415E+00 0.00000000000000E+00 1.27051368237113E+01 7.33552934394415E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02087470037197E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63084422326496E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46707359210467E+01 1.46707359210467E+01 3.02087470037197E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.59942063668252E-06 0.00000000000000E+00 -4.98830782816904E-07 0.00000000000000E+00 -4.42049035077194E-07 0.00000000000000E+00 -4.98830782816904E-07 0.00000000000000E+00 -1.87641223337651E-06 Total energy (etotal) [Ha]= -6.97160887024817E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.72020E-05 Relative =-9.63938E-07 --- Iteration: ( 18/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716123277434 -6.972E+01 4.132E-07 1.257E-02 6.250E-03 8.366E-03 ETOT 2 -69.716105381969 1.790E-05 3.130E-07 4.411E-03 7.475E-03 1.625E-03 ETOT 3 -69.716097226780 8.155E-06 5.275E-07 1.144E-04 1.362E-03 2.092E-03 ETOT 4 -69.716098028510 -8.017E-07 1.825E-07 2.095E-04 5.144E-04 1.742E-03 ETOT 5 -69.716097705224 3.233E-07 1.024E-07 4.050E-05 2.027E-04 1.737E-03 ETOT 6 -69.716097711901 -6.676E-09 1.749E-07 3.377E-06 1.362E-04 1.712E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.362E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.73094411E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25674493E-06 sigma(3 1)= -4.52631067E-07 sigma(3 3)= -3.29890017E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51614544 2 1.90945 1.58315457 3 1.90945 1.51852588 4 1.90945 1.52728999 5 1.90945 1.51852588 6 1.90945 1.52728999 7 1.90945 1.50439297 8 1.90945 1.53082367 9 1.41465 4.64347942 10 1.50737 2.69673811 11 1.41465 4.64347942 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432657946972268 Compensation charge over fine fft grid = 0.432456926981552 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00007 0.00000 -0.00100 -0.00110 -4.09568 33.39872 0.00000 -0.00088 -0.00113 0.00000 0.00646 0.01453 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13624 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85884 0.00000 0.00000 -0.00100 0.00646 0.00000 -1.13705 -0.00001 0.00000 8.87275 0.00010 -0.00110 0.01453 0.00000 -0.00001 -1.13624 0.00000 0.00010 8.86347 Atom # 11 0.65175 -1.87953 -0.00206 0.00217 0.00102 0.01465 -0.01545 -0.00724 -1.87953 5.49098 0.00556 -0.00589 -0.00277 -0.03984 0.04220 0.01983 -0.00206 0.00556 -0.37257 0.00056 0.00109 1.31047 -0.00290 -0.00586 0.00217 -0.00589 0.00056 -0.37069 0.00022 -0.00290 1.30036 -0.00133 0.00102 -0.00277 0.00109 0.00022 -0.37001 -0.00586 -0.00133 1.29680 0.01465 -0.03984 1.31047 -0.00290 -0.00586 -2.09365 0.01443 0.03008 -0.01545 0.04220 -0.00290 1.30036 -0.00133 0.01443 -2.04180 0.00767 -0.00724 0.01983 -0.00586 -0.00133 1.29680 0.03008 0.00767 -2.02405 Augmentation waves occupancies Rhoij: Atom # 1 1.46813 -0.01094 0.00000 0.10779 -0.04372 0.00000 -0.00045 -0.00041 -0.01094 0.00016 0.00000 0.00488 -0.00040 0.00000 0.00003 0.00000 0.00000 0.00000 1.27355 0.00000 0.00000 0.00903 0.00000 0.00000 0.10779 0.00488 0.00000 0.84589 0.00807 0.00000 0.00366 0.00011 -0.04372 -0.00040 0.00000 0.00807 1.11707 0.00000 0.00013 0.00801 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00011 0.00801 0.00000 0.00000 0.00007 Atom # 11 2.00294 0.02971 0.01324 0.01616 0.01049 0.01116 -0.00913 -0.00421 0.02971 0.00250 0.02977 -0.02801 -0.01332 0.00145 -0.00128 -0.00061 0.01324 0.02977 1.84660 -0.04721 -0.00183 0.05455 -0.00620 -0.00990 0.01616 -0.02801 -0.04721 1.82065 0.09599 -0.00609 0.03454 0.00156 0.01049 -0.01332 -0.00183 0.09599 1.77122 -0.00997 0.00157 0.02766 0.01116 0.00145 0.05455 -0.00609 -0.00997 0.00204 -0.00040 -0.00053 -0.00913 -0.00128 -0.00620 0.03454 0.00157 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00990 0.00156 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16232610907244E+00 1.06097619637339E-16 1.19298345814384E-01 8.53382475582112E+00 -5.66973232561395E-17 -5.35723209087882E-01 1.07169187506564E+01 -3.77022129635154E+00 5.78516588123875E-01 1.49165412497936E+01 -3.62904994156056E+00 -7.27752686765883E-01 1.07169187506564E+01 3.77022129635154E+00 5.78516588123875E-01 1.49165412497936E+01 3.62904994156056E+00 -7.27752686765883E-01 1.70990457412341E+01 9.12891550767596E-17 1.85395091531345E-01 2.13374370064224E+01 -4.24089197803592E-16 -7.84683638993238E-01 1.05866758749925E+01 2.15757026094839E+00 3.75758074731261E+00 9.83173509850749E+00 1.29001685151964E-16 2.86172681022445E+00 1.05866758749925E+01 -2.15757026094840E+00 3.75758074731260E+00 Reduced coordinates (xred) 1.63803431214409E-01 1.63803431214409E-01 3.94909829235321E-03 3.35838600761985E-01 3.35838600761985E-01 -1.77338888962856E-02 6.78733047198003E-01 1.64770329232418E-01 1.91504656218171E-02 8.34381879124306E-01 3.39663870554816E-01 -2.40905846006802E-02 1.64770329232418E-01 6.78733047198003E-01 1.91504656218171E-02 3.39663870554816E-01 8.34381879124306E-01 -2.40905846006802E-02 6.72912763082476E-01 6.72912763082476E-01 6.13707955780245E-03 8.39709648735857E-01 8.39709648735857E-01 -2.59751532817321E-02 2.69564384622398E-01 5.63687882516766E-01 1.24386097823013E-01 3.86916330370268E-01 3.86916330370268E-01 9.47309066382394E-02 5.63687882516766E-01 2.69564384622398E-01 1.24386097823012E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71180E-03 6.29485E-04 (free atoms) -5.64093115348036E-04 2.15750813479874E-20 3.52973781166955E-04 -3.63700735532207E-04 -1.97018801063520E-20 -1.71180011374560E-03 -1.34236993343912E-04 2.10553341504882E-04 -3.48032994793080E-04 -1.76255599236252E-04 1.83011411827532E-04 2.31939005699876E-05 -1.34236993343912E-04 -2.10553341504881E-04 -3.48032994793080E-04 -1.76255599236252E-04 -1.83011411827532E-04 2.31939005699876E-05 3.56081272117211E-04 -1.73746705983763E-20 9.88414122276442E-04 4.57216252158183E-04 5.73693189358002E-21 -1.11501468332891E-03 7.43856252939464E-04 3.53573036866035E-04 1.42767275717792E-03 -7.52230994113750E-04 -1.76927484113768E-20 -7.20240432278539E-04 7.43856252939464E-04 -3.53573036866035E-04 1.42767275717792E-03 Reduced forces (fred) 7.16694236669507E-03 7.16694236669507E-03 -1.06629881283542E-02 4.62090768237030E-03 4.62090768237030E-03 5.17117850244835E-02 3.25004776816005E-03 1.60980548257779E-04 1.05137318683703E-02 3.58186814951946E-03 8.96873700588536E-04 -7.00664750821890E-04 1.60980548257779E-04 3.25004776816005E-03 1.05137318683703E-02 8.96873700588536E-04 3.58186814951946E-03 -7.00664750821890E-04 -4.52410051760509E-03 -4.52410051760509E-03 -2.98590111052645E-02 -5.80904542029779E-03 -5.80904542029779E-03 3.36834885921829E-02 -6.85720955235600E-03 -1.20445453135358E-02 -4.31285791557485E-02 9.55728058820344E-03 9.55728058820344E-03 2.17577496933524E-02 -1.20445453135358E-02 -6.85720955235600E-03 -4.31285791557485E-02 Scale of Primitive Cell (acell) [bohr] 1.46711859228824E+01 1.46711859228824E+01 3.02090089895675E+01 Real space primitive translations (rprimd) [bohr] 1.27052470092162E+01 -7.33559296144121E+00 0.00000000000000E+00 1.27052470092162E+01 7.33559296144121E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02090089895675E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63099072529872E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46708631532416E+01 1.46708631532416E+01 3.02090089895675E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.73094411019612E-07 0.00000000000000E+00 -4.52631067282682E-07 0.00000000000000E+00 -2.25674492580037E-06 0.00000000000000E+00 -4.52631067282682E-07 0.00000000000000E+00 -3.29890016966190E-06 Total energy (etotal) [Ha]= -6.97160977119009E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.00942E-06 Relative =-1.29230E-07 --- Iteration: ( 19/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716137721322 -6.972E+01 4.823E-07 1.771E-02 7.511E-03 8.938E-03 ETOT 2 -69.716112864790 2.486E-05 3.694E-07 6.299E-03 8.960E-03 1.681E-03 ETOT 3 -69.716101275348 1.159E-05 5.670E-07 1.580E-04 1.576E-03 1.826E-03 ETOT 4 -69.716102400630 -1.125E-06 6.257E-08 2.955E-04 6.396E-04 1.815E-03 ETOT 5 -69.716101937203 4.634E-07 3.370E-08 5.870E-05 2.348E-04 1.811E-03 ETOT 6 -69.716101926468 1.073E-08 6.657E-08 4.875E-06 1.616E-04 1.780E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.616E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96625237E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.14667862E-06 sigma(3 1)= -3.82127036E-07 sigma(3 3)= -2.92027636E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51549420 2 1.90945 1.58346685 3 1.90945 1.51809238 4 1.90945 1.52746453 5 1.90945 1.51809238 6 1.90945 1.52746453 7 1.90945 1.50399263 8 1.90945 1.53107846 9 1.41465 4.64384294 10 1.50737 2.69481811 11 1.41465 4.64384294 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432081930217145 Compensation charge over fine fft grid = 0.431875298177372 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09574 0.00000 0.00014 0.00007 0.00000 -0.00100 -0.00110 -4.09574 33.39950 0.00000 -0.00088 -0.00113 0.00000 0.00652 0.01456 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13625 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85903 0.00000 0.00000 -0.00100 0.00652 0.00000 -1.13706 -0.00001 0.00000 8.87295 0.00010 -0.00110 0.01456 0.00000 -0.00001 -1.13625 0.00000 0.00010 8.86366 Atom # 11 0.65173 -1.87945 -0.00206 0.00217 0.00102 0.01462 -0.01545 -0.00724 -1.87945 5.49071 0.00555 -0.00589 -0.00277 -0.03975 0.04220 0.01984 -0.00206 0.00555 -0.37250 0.00056 0.00109 1.31007 -0.00292 -0.00586 0.00217 -0.00589 0.00056 -0.37063 0.00021 -0.00292 1.30003 -0.00132 0.00102 -0.00277 0.00109 0.00021 -0.36994 -0.00586 -0.00132 1.29647 0.01462 -0.03975 1.31007 -0.00292 -0.00586 -2.09163 0.01455 0.03008 -0.01545 0.04220 -0.00292 1.30003 -0.00132 0.01455 -2.04006 0.00758 -0.00724 0.01984 -0.00586 -0.00132 1.29647 0.03008 0.00758 -2.02232 Augmentation waves occupancies Rhoij: Atom # 1 1.46834 -0.01094 0.00000 0.10762 -0.04394 0.00000 -0.00045 -0.00041 -0.01094 0.00016 0.00000 0.00485 -0.00044 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27346 0.00000 0.00000 0.00903 0.00000 0.00000 0.10762 0.00485 0.00000 0.84577 0.00807 0.00000 0.00366 0.00011 -0.04394 -0.00044 0.00000 0.00807 1.11708 0.00000 0.00013 0.00801 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00011 0.00801 0.00000 0.00000 0.00007 Atom # 11 2.00285 0.02963 0.01320 0.01650 0.01060 0.01113 -0.00911 -0.00420 0.02963 0.00249 0.02972 -0.02804 -0.01335 0.00145 -0.00128 -0.00061 0.01320 0.02972 1.84571 -0.04722 -0.00152 0.05443 -0.00626 -0.00990 0.01650 -0.02804 -0.04722 1.81961 0.09581 -0.00615 0.03452 0.00159 0.01060 -0.01335 -0.00152 0.09581 1.77054 -0.00997 0.00160 0.02764 0.01113 0.00145 0.05443 -0.00615 -0.00997 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00626 0.03452 0.00160 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00990 0.00159 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16273222468512E+00 2.51589949192142E-16 1.19741389065086E-01 8.53404746903277E+00 -7.45907301681470E-17 -5.36017619154169E-01 1.07171321858790E+01 -3.77138307112926E+00 5.77310216504166E-01 1.49168844048239E+01 -3.62935486486980E+00 -7.28455742017301E-01 1.07171321858790E+01 3.77138307112926E+00 5.77310216504166E-01 1.49168844048239E+01 3.62935486486980E+00 -7.28455742017301E-01 1.70987128717300E+01 9.98375006628135E-17 1.85606225013457E-01 2.13378388258790E+01 -1.25436194026234E-16 -7.84367899696759E-01 1.05868520327572E+01 2.15671652597468E+00 3.75998704419400E+00 9.83088130078587E+00 3.70341569596468E-17 2.86014652217761E+00 1.05868520327572E+01 -2.15671652597468E+00 3.75998704419399E+00 Reduced coordinates (xred) 1.63817805407501E-01 1.63817805407501E-01 3.96372531641201E-03 3.35844068789732E-01 3.35844068789732E-01 -1.77434604999398E-02 6.78813971084181E-01 1.64697924560558E-01 1.91103438706315E-02 8.34407977001264E-01 3.39653257216346E-01 -2.41136209381221E-02 1.64697924560558E-01 6.78813971084181E-01 1.91103438706315E-02 3.39653257216346E-01 8.34407977001264E-01 -2.41136209381221E-02 6.72893058393076E-01 6.72893058393076E-01 6.14400833925198E-03 8.39717219345972E-01 8.39717219345972E-01 -2.59644465934753E-02 2.69626861764449E-01 5.63631091219257E-01 1.24464531043247E-01 3.86878932631367E-01 3.86878932631367E-01 9.46776654849143E-02 5.63631091219257E-01 2.69626861764449E-01 1.24464531043247E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78024E-03 5.02067E-04 (free atoms) -5.86502320629609E-04 -2.50912858656634E-20 3.38115185867779E-04 -3.21066301186907E-04 2.11755779678997E-20 -1.78023945939450E-03 -8.67146153642757E-05 4.92470861312634E-04 -6.83827783156459E-06 -1.72321560967478E-04 1.80525350551641E-04 2.70666434107533E-05 -8.67146153642757E-05 -4.92470861312634E-04 -6.83827783156459E-06 -1.72321560967478E-04 -1.80525350551641E-04 2.70666434107533E-05 4.06734752364188E-04 2.20702344633842E-20 9.56706264839811E-04 2.67103872394113E-04 2.14290386698926E-20 -1.19799752698627E-03 4.04654989355335E-04 2.50131791869127E-04 6.03231111890048E-04 -5.75076289889480E-05 -6.56777165093430E-21 4.36496580734705E-04 4.04654989355335E-04 -2.50131791869127E-04 6.03231111890048E-04 Reduced forces (fred) 7.45172999926446E-03 7.45172999926446E-03 -1.02142249494867E-02 4.07926670390496E-03 4.07926670390496E-03 5.37797977205281E-02 4.71434266619768E-03 -2.51085982237539E-03 2.06579624217183E-04 3.51368297734529E-03 8.65135998180541E-04 -8.17664500088700E-04 -2.51085982237539E-03 4.71434266619768E-03 2.06579624217183E-04 8.65135998180541E-04 3.51368297734529E-03 -8.17664500088700E-04 -5.16771622093836E-03 -5.16771622093836E-03 -2.89014318436392E-02 -3.39365398708438E-03 -3.39365398708439E-03 3.61906733001684E-02 -3.30640903622937E-03 -6.97617508140613E-03 -1.82231929558568E-02 7.30655803140705E-04 7.30655803140705E-04 -1.31862585641141E-02 -6.97617508140613E-03 -3.30640903622937E-03 -1.82231929558568E-02 Scale of Primitive Cell (acell) [bohr] 1.46713299327294E+01 1.46713299327294E+01 3.02093055160231E+01 Real space primitive translations (rprimd) [bohr] 1.27053717217436E+01 -7.33566496636469E+00 0.00000000000000E+00 1.27053717217436E+01 7.33566496636469E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02093055160231E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63115654544646E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710071599203E+01 1.46710071599203E+01 3.02093055160231E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.96625237314664E-07 0.00000000000000E+00 -3.82127035861595E-07 0.00000000000000E+00 -2.14667861921474E-06 0.00000000000000E+00 -3.82127035861595E-07 0.00000000000000E+00 -2.92027636053461E-06 Total energy (etotal) [Ha]= -6.97161019264682E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.21457E-06 Relative =-6.04533E-08 --- Iteration: ( 20/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716103901111 -6.972E+01 2.231E-08 3.120E-04 9.491E-04 1.874E-03 ETOT 2 -69.716103486607 4.145E-07 1.662E-08 1.060E-04 1.193E-03 1.740E-03 ETOT 3 -69.716103301410 1.852E-07 1.466E-08 3.501E-06 2.088E-04 1.760E-03 ETOT 4 -69.716103325102 -2.369E-08 8.000E-09 5.130E-06 1.039E-04 1.758E-03 At SCF step 4, forces are converged : for the second time, max diff in force= 1.039E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.22665079E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.56824863E-07 sigma(3 1)= -3.56717815E-07 sigma(3 3)= -1.50332651E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51580947 2 1.90945 1.58347671 3 1.90945 1.51787771 4 1.90945 1.52749475 5 1.90945 1.51787771 6 1.90945 1.52749475 7 1.90945 1.50400859 8 1.90945 1.53111558 9 1.41465 4.64331608 10 1.50737 2.69478450 11 1.41465 4.64331608 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431809527045844 Compensation charge over fine fft grid = 0.431886988388781 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09585 0.00000 0.00014 0.00007 0.00000 -0.00101 -0.00110 -4.09585 33.40082 0.00000 -0.00089 -0.00113 0.00000 0.00654 0.01456 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13628 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85939 0.00000 0.00000 -0.00101 0.00654 0.00000 -1.13708 -0.00001 0.00000 8.87331 0.00011 -0.00110 0.01456 0.00000 -0.00001 -1.13628 0.00000 0.00011 8.86402 Atom # 11 0.65175 -1.87953 -0.00206 0.00217 0.00102 0.01462 -0.01545 -0.00725 -1.87953 5.49097 0.00555 -0.00589 -0.00277 -0.03975 0.04221 0.01984 -0.00206 0.00555 -0.37253 0.00056 0.00109 1.31026 -0.00293 -0.00586 0.00217 -0.00589 0.00056 -0.37066 0.00021 -0.00293 1.30022 -0.00132 0.00102 -0.00277 0.00109 0.00021 -0.36998 -0.00586 -0.00132 1.29666 0.01462 -0.03975 1.31026 -0.00293 -0.00586 -2.09262 0.01456 0.03008 -0.01545 0.04221 -0.00293 1.30022 -0.00132 0.01456 -2.04110 0.00757 -0.00725 0.01984 -0.00586 -0.00132 1.29666 0.03008 0.00757 -2.02335 Augmentation waves occupancies Rhoij: Atom # 1 1.46845 -0.01093 0.00000 0.10762 -0.04402 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00484 -0.00045 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27346 0.00000 0.00000 0.00903 0.00000 0.00000 0.10762 0.00484 0.00000 0.84574 0.00807 0.00000 0.00366 0.00011 -0.04402 -0.00045 0.00000 0.00807 1.11702 0.00000 0.00013 0.00801 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00011 0.00801 0.00000 0.00000 0.00007 Atom # 11 2.00280 0.02959 0.01319 0.01654 0.01061 0.01113 -0.00911 -0.00420 0.02959 0.00249 0.02972 -0.02805 -0.01335 0.00145 -0.00128 -0.00061 0.01319 0.02972 1.84562 -0.04723 -0.00149 0.05441 -0.00627 -0.00990 0.01654 -0.02805 -0.04723 1.81947 0.09578 -0.00616 0.03450 0.00159 0.01061 -0.01335 -0.00149 0.09578 1.77045 -0.00997 0.00161 0.02763 0.01113 0.00145 0.05441 -0.00616 -0.00997 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00627 0.03450 0.00161 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00990 0.00159 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16269908242004E+00 3.07041596075324E-16 1.19902670917337E-01 8.53409905459971E+00 -7.05849109014403E-17 -5.36297351688719E-01 1.07171260095517E+01 -3.77137487352529E+00 5.77156724907394E-01 1.49169054119501E+01 -3.62935419051050E+00 -7.28584636806031E-01 1.07171260095517E+01 3.77137487352529E+00 5.77156724907394E-01 1.49169054119501E+01 3.62935419051050E+00 -7.28584636806031E-01 1.70987128538748E+01 3.63742218145547E-17 1.85817192650321E-01 2.13378652125099E+01 8.33488451319978E-17 -7.84555560075332E-01 1.05868494124081E+01 2.15658027130793E+00 3.76037638589738E+00 9.83088006629775E+00 -1.83072641486350E-16 2.86003237437107E+00 1.05868494124081E+01 -2.15658027130793E+00 3.76037638589738E+00 Reduced coordinates (xred) 1.63816417646537E-01 1.63816417646537E-01 3.96906210697406E-03 3.35845927674519E-01 3.35845927674519E-01 -1.77527112646701E-02 6.78812823276198E-01 1.64698156302289E-01 1.91052531948558E-02 8.34408332432216E-01 3.39653956757937E-01 -2.41178753696316E-02 1.64698156302289E-01 6.78812823276198E-01 1.91052531948558E-02 3.39653956757937E-01 8.34408332432216E-01 -2.41178753696316E-02 6.72892714709550E-01 6.72892714709550E-01 6.15098873553156E-03 8.39717829737023E-01 8.39717829737023E-01 -2.59706453616669E-02 2.69635908346379E-01 5.63621413677383E-01 1.24477355733927E-01 3.86878686853673E-01 3.86878686853673E-01 9.46738386642054E-02 5.63621413677383E-01 2.69635908346379E-01 1.24477355733927E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.75846E-03 4.92318E-04 (free atoms) -5.75425085968376E-04 1.43039472698679E-20 3.34227442555698E-04 -3.24851783291572E-04 4.53152642019090E-21 -1.75846181258022E-03 -6.97443950313668E-05 4.54997473266825E-04 8.90820823665228E-06 -1.67787597474978E-04 1.81109207797264E-04 2.80957055118150E-05 -6.97443950313668E-05 -4.54997473266825E-04 8.90820823665228E-06 -1.67787597474979E-04 -1.81109207797264E-04 2.80957055118150E-05 4.11950175062525E-04 -1.28552334119844E-20 9.50300178327562E-04 2.53362265200246E-04 4.22529025585123E-21 -1.20075469232786E-03 3.56988779702549E-04 2.40885338674943E-04 5.00125906360067E-04 -3.94914539523096E-06 3.50943858439872E-21 6.00429243807759E-04 3.56988779702549E-04 -2.40885338674943E-04 5.00125906360067E-04 Reduced forces (fred) 7.31099334173683E-03 7.31099334173683E-03 -1.00967840704441E-02 4.12736476495316E-03 4.12736476495316E-03 5.31219372113213E-02 4.22383964174627E-03 -2.45158180964400E-03 -2.69110921390127E-04 3.46036203072628E-03 8.03247734917496E-04 -8.48752184112793E-04 -2.45158180964400E-03 4.22383964174627E-03 -2.69110921390127E-04 8.03247734917497E-04 3.46036203072628E-03 -8.48752184112793E-04 -5.23398277282433E-03 -5.23398277282433E-03 -2.87079230517672E-02 -3.21906340042353E-03 -3.21906340042353E-03 3.62739838395723E-02 -2.76862241798064E-03 -6.30273249901209E-03 -1.51084640026566E-02 5.01753858045581E-05 5.01753858045580E-05 -1.81385597123632E-02 -6.30273249901209E-03 -2.76862241798064E-03 -1.51084640026566E-02 Scale of Primitive Cell (acell) [bohr] 1.46713374108686E+01 1.46713374108686E+01 3.02093209140405E+01 Real space primitive translations (rprimd) [bohr] 1.27053781978122E+01 -7.33566870543431E+00 0.00000000000000E+00 1.27053781978122E+01 7.33566870543431E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02093209140405E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63116515623929E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710146378950E+01 1.46710146378950E+01 3.02093209140405E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.22665079026311E-06 0.00000000000000E+00 -3.56717815208430E-07 0.00000000000000E+00 -6.56824862843409E-07 0.00000000000000E+00 -3.56717815208430E-07 0.00000000000000E+00 -1.50332650878400E-06 Total energy (etotal) [Ha]= -6.97161033251017E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.39863E-06 Relative =-2.00618E-08 --- Iteration: ( 21/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716231754761 -6.972E+01 2.804E-06 5.136E-02 1.369E-02 1.419E-02 ETOT 2 -69.716149876417 8.188E-05 1.235E-06 1.880E-02 1.552E-02 1.726E-03 ETOT 3 -69.716117644643 3.223E-05 1.473E-06 5.797E-04 2.384E-03 1.677E-03 ETOT 4 -69.716120375742 -2.731E-06 1.758E-07 7.399E-04 1.104E-03 1.043E-03 ETOT 5 -69.716119059341 1.316E-06 1.109E-07 1.094E-04 3.913E-04 1.062E-03 ETOT 6 -69.716119109844 -5.050E-08 2.252E-07 1.810E-05 2.362E-04 1.080E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.362E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.41939576E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.85595346E-06 sigma(3 1)= -1.07560376E-07 sigma(3 3)= -1.44918349E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51617526 2 1.90945 1.58132991 3 1.90945 1.51609152 4 1.90945 1.52662798 5 1.90945 1.51609152 6 1.90945 1.52662798 7 1.90945 1.50296501 8 1.90945 1.53081076 9 1.41465 4.64065623 10 1.50737 2.69477058 11 1.41465 4.64065623 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431385804189559 Compensation charge over fine fft grid = 0.431084390185654 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09581 0.00000 0.00014 0.00007 0.00000 -0.00103 -0.00110 -4.09581 33.40046 0.00000 -0.00091 -0.00113 0.00000 0.00676 0.01452 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00091 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13626 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85920 0.00000 0.00000 -0.00103 0.00676 0.00000 -1.13706 -0.00001 0.00000 8.87311 0.00011 -0.00110 0.01452 0.00000 -0.00001 -1.13626 0.00000 0.00011 8.86382 Atom # 11 0.65169 -1.87932 -0.00206 0.00217 0.00101 0.01463 -0.01544 -0.00724 -1.87932 5.49028 0.00556 -0.00589 -0.00276 -0.03978 0.04220 0.01981 -0.00206 0.00556 -0.37240 0.00057 0.00109 1.30955 -0.00298 -0.00586 0.00217 -0.00589 0.00057 -0.37054 0.00021 -0.00298 1.29955 -0.00130 0.00101 -0.00276 0.00109 0.00021 -0.36986 -0.00586 -0.00130 1.29600 0.01463 -0.03978 1.30955 -0.00298 -0.00586 -2.08888 0.01484 0.03007 -0.01544 0.04220 -0.00298 1.29955 -0.00130 0.01484 -2.03755 0.00747 -0.00724 0.01981 -0.00586 -0.00130 1.29600 0.03007 0.00747 -2.01986 Augmentation waves occupancies Rhoij: Atom # 1 1.46920 -0.01093 0.00000 0.10733 -0.04402 0.00000 -0.00046 -0.00041 -0.01093 0.00015 0.00000 0.00475 -0.00042 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27305 0.00000 0.00000 0.00902 0.00000 0.00000 0.10733 0.00475 0.00000 0.84443 0.00801 0.00000 0.00366 0.00011 -0.04402 -0.00042 0.00000 0.00801 1.11572 0.00000 0.00013 0.00799 0.00000 0.00000 0.00902 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00366 0.00013 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00011 0.00799 0.00000 0.00000 0.00007 Atom # 11 2.00287 0.02956 0.01357 0.01690 0.01058 0.01116 -0.00909 -0.00420 0.02956 0.00249 0.02974 -0.02807 -0.01335 0.00145 -0.00128 -0.00061 0.01357 0.02974 1.84561 -0.04773 -0.00134 0.05433 -0.00639 -0.00988 0.01690 -0.02807 -0.04773 1.81828 0.09565 -0.00629 0.03450 0.00162 0.01058 -0.01335 -0.00134 0.09565 1.76953 -0.00996 0.00164 0.02763 0.01116 0.00145 0.05433 -0.00629 -0.00996 0.00203 -0.00041 -0.00052 -0.00909 -0.00128 -0.00639 0.03450 0.00164 -0.00041 0.00113 0.00018 -0.00420 -0.00061 -0.00988 0.00162 0.02763 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16160732741117E+00 2.75294367072207E-16 1.23051476552499E-01 8.53489184283971E+00 2.35146364277495E-17 -5.42310408451483E-01 1.07169937444085E+01 -3.77062229926345E+00 5.74999408376130E-01 1.49169628955383E+01 -3.62900758788108E+00 -7.30920623517104E-01 1.07169937444085E+01 3.77062229926345E+00 5.74999408376130E-01 1.49169628955383E+01 3.62900758788108E+00 -7.30920623517104E-01 1.70990704067254E+01 6.48924905742861E-17 1.90429213889659E-01 2.13379583345585E+01 1.86412190135986E-16 -7.89365521772148E-01 1.05862748843091E+01 2.15447268011869E+00 3.76609585843706E+00 9.83192560655226E+00 -2.07004589430251E-17 2.86063534083551E+00 1.05862748843091E+01 -2.15447268011869E+00 3.76609585843704E+00 Reduced coordinates (xred) 1.63773577806646E-01 1.63773577806646E-01 4.07329811899946E-03 3.35877381820198E-01 3.35877381820198E-01 -1.79517713118769E-02 6.78756838410820E-01 1.64744371947280E-01 1.90338553764938E-02 8.34387604157791E-01 3.39680101519293E-01 -2.41952204420716E-02 1.64744371947280E-01 6.78756838410820E-01 1.90338553764938E-02 3.39680101519293E-01 8.34387604157791E-01 -2.41952204420716E-02 6.72907296955189E-01 6.72907296955189E-01 6.30366234092571E-03 8.39722132485209E-01 8.39722132485209E-01 -2.61298863298541E-02 2.69757157335713E-01 5.63455578535960E-01 1.24666778537992E-01 3.86920126439586E-01 3.86920126439586E-01 9.46938702356593E-02 5.63455578535960E-01 2.69757157335713E-01 1.24666778537991E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08006E-03 4.41032E-04 (free atoms) -3.58332611044766E-04 1.83312610349935E-20 2.30525609815085E-04 -1.93576118552054E-04 -1.97003352759941E-21 -9.09353930612081E-04 -8.57637960237336E-05 6.26717842390196E-04 4.45701282569105E-04 -1.17169321462293E-04 2.31353910317279E-04 1.10850187986131E-04 -8.57637960237336E-05 -6.26717842390196E-04 4.45701282569105E-04 -1.17169321462293E-04 -2.31353910317279E-04 1.10850187986131E-04 4.33948512113067E-04 1.27707657313315E-20 7.27017204243503E-04 1.41389327495384E-04 3.48197772866717E-21 -1.08006136426777E-03 1.17646569008425E-04 7.12965074216228E-04 -4.44343784616756E-04 1.47143986943573E-04 -1.06169695953467E-20 8.07457108944298E-04 1.17646569008425E-04 -7.12965074216228E-04 -4.44343784616756E-04 Reduced forces (fred) 4.55274788444465E-03 4.55274788444465E-03 -6.96401683407337E-03 2.45945592740587E-03 2.45945592740587E-03 2.74709438400059E-02 5.68705160631057E-03 -3.50773033398454E-03 -1.34643228458178E-02 3.18581376135500E-03 -2.08454939036560E-04 -3.34870635767904E-03 -3.50773033398454E-03 5.68705160631057E-03 -1.34643228458178E-02 -2.08454939036560E-04 3.18581376135500E-03 -3.34870635767904E-03 -5.51347577525912E-03 -5.51347577525912E-03 -2.19626793442773E-02 -1.79640351393315E-03 -1.79640351393315E-03 3.26278955671188E-02 3.73532859171092E-03 -6.72481462594944E-03 1.34233137856966E-02 -1.86951858306420E-03 -1.86951858306420E-03 -2.43927123931735E-02 -6.72481462594944E-03 3.73532859171092E-03 1.34233137856966E-02 Scale of Primitive Cell (acell) [bohr] 1.46713262625933E+01 1.46713262625933E+01 3.02092979589535E+01 Real space primitive translations (rprimd) [bohr] 1.27053685434058E+01 -7.33566313129667E+00 0.00000000000000E+00 1.27053685434058E+01 7.33566313129667E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02092979589535E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63115231942765E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710034898650E+01 1.46710034898650E+01 3.02092979589535E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.41939575679724E-06 0.00000000000000E+00 -1.07560375723784E-07 0.00000000000000E+00 -1.85595345862000E-06 0.00000000000000E+00 -1.07560375723784E-07 0.00000000000000E+00 -1.44918349243296E-06 Total energy (etotal) [Ha]= -6.97161191098437E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.57847E-05 Relative =-2.26415E-07 --- Iteration: ( 22/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716136856151 -6.972E+01 1.930E-07 4.577E-03 3.111E-03 3.337E-03 ETOT 2 -69.716132206209 4.650E-06 1.062E-07 1.479E-03 3.783E-03 1.117E-03 ETOT 3 -69.716130113753 2.092E-06 2.044E-07 6.972E-05 8.013E-04 9.442E-04 ETOT 4 -69.716130283612 -1.699E-07 9.187E-08 6.916E-05 5.028E-04 8.977E-04 ETOT 5 -69.716130225359 5.825E-08 4.538E-08 1.028E-05 1.014E-04 9.059E-04 ETOT 6 -69.716130244480 -1.912E-08 8.352E-08 2.696E-06 7.203E-05 9.041E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 7.203E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.91176873E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.09271625E-07 sigma(3 1)= 9.31330059E-08 sigma(3 3)= 8.31785545E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51499660 2 1.90945 1.58142258 3 1.90945 1.51649617 4 1.90945 1.52741038 5 1.90945 1.51649617 6 1.90945 1.52741038 7 1.90945 1.50298393 8 1.90945 1.53016498 9 1.41465 4.63853898 10 1.50737 2.69289111 11 1.41465 4.63853898 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430938125613927 Compensation charge over fine fft grid = 0.430798627937404 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09592 0.00000 0.00014 0.00007 0.00000 -0.00103 -0.00110 -4.09592 33.40189 0.00000 -0.00091 -0.00113 0.00000 0.00682 0.01453 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00014 -0.00091 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00001 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00001 -1.13627 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85953 0.00000 0.00000 -0.00103 0.00682 0.00000 -1.13708 -0.00001 0.00000 8.87344 0.00012 -0.00110 0.01453 0.00000 -0.00001 -1.13627 0.00000 0.00012 8.86414 Atom # 11 0.65172 -1.87942 -0.00206 0.00217 0.00101 0.01463 -0.01545 -0.00722 -1.87942 5.49061 0.00556 -0.00589 -0.00276 -0.03978 0.04222 0.01977 -0.00206 0.00556 -0.37244 0.00058 0.00109 1.30976 -0.00299 -0.00585 0.00217 -0.00589 0.00058 -0.37058 0.00021 -0.00299 1.29977 -0.00130 0.00101 -0.00276 0.00109 0.00021 -0.36989 -0.00585 -0.00130 1.29622 0.01463 -0.03978 1.30976 -0.00299 -0.00585 -2.09000 0.01486 0.03000 -0.01545 0.04222 -0.00299 1.29977 -0.00130 0.01486 -2.03877 0.00747 -0.00722 0.01977 -0.00585 -0.00130 1.29622 0.03000 0.00747 -2.02103 Augmentation waves occupancies Rhoij: Atom # 1 1.46969 -0.01092 0.00000 0.10763 -0.04411 0.00000 -0.00046 -0.00042 -0.01092 0.00015 0.00000 0.00476 -0.00039 0.00000 0.00003 0.00000 0.00000 0.00000 1.27287 0.00000 0.00000 0.00901 0.00000 0.00000 0.10763 0.00476 0.00000 0.84403 0.00801 0.00000 0.00365 0.00011 -0.04411 -0.00039 0.00000 0.00801 1.11436 0.00000 0.00013 0.00798 0.00000 0.00000 0.00901 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00365 0.00013 0.00000 0.00002 0.00000 -0.00042 0.00000 0.00000 0.00011 0.00798 0.00000 0.00000 0.00007 Atom # 11 2.00284 0.02951 0.01342 0.01699 0.01059 0.01115 -0.00909 -0.00419 0.02951 0.00249 0.02975 -0.02810 -0.01332 0.00145 -0.00128 -0.00060 0.01342 0.02975 1.84517 -0.04766 -0.00124 0.05430 -0.00640 -0.00986 0.01699 -0.02810 -0.04766 1.81801 0.09555 -0.00630 0.03449 0.00162 0.01059 -0.01332 -0.00124 0.09555 1.76913 -0.00994 0.00164 0.02759 0.01115 0.00145 0.05430 -0.00630 -0.00994 0.00203 -0.00041 -0.00052 -0.00909 -0.00128 -0.00640 0.03449 0.00164 -0.00041 0.00113 0.00018 -0.00419 -0.00060 -0.00986 0.00162 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16034432759924E+00 2.35379910080296E-16 1.24802648092832E-01 8.53527051001618E+00 -5.35469241345916E-17 -5.45815263095334E-01 1.07164452104103E+01 -3.76820517114156E+00 5.74832097733893E-01 1.49167200090319E+01 -3.62820078166520E+00 -7.31355402478218E-01 1.07164452104103E+01 3.76820517114156E+00 5.74832097733893E-01 1.49167200090319E+01 3.62820078166520E+00 -7.31355402478218E-01 1.71000788478768E+01 1.28121471702479E-16 1.93596537336278E-01 2.13378604146105E+01 -1.27311893335515E-16 -7.93327280077106E-01 1.05861258739517E+01 2.15495063669581E+00 3.76771245385371E+00 9.83301311633935E+00 -1.45765843588216E-16 2.86110233074141E+00 1.05861258739517E+01 -2.15495063669581E+00 3.76771245385369E+00 Reduced coordinates (xred) 1.63724815930290E-01 1.63724815930290E-01 4.13128984182261E-03 3.35894215268964E-01 3.35894215268964E-01 -1.80678942826614E-02 6.78574402067153E-01 1.64888485301083E-01 1.90284264189263E-02 8.34327851575079E-01 3.39727488777836E-01 -2.42097518858166E-02 1.64888485301083E-01 6.78574402067153E-01 1.90284264189263E-02 3.39727488777836E-01 8.34327851575079E-01 -2.42097518858166E-02 6.72950852454482E-01 6.72950852454482E-01 6.40854517377291E-03 8.39723107905423E-01 8.39723107905423E-01 -2.62611810206577E-02 2.69720266718483E-01 5.63485532440829E-01 1.24721008931928E-01 3.86965148974051E-01 3.86965148974051E-01 9.47098733563319E-02 5.63485532440829E-01 2.69720266718483E-01 1.24721008931927E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.04112E-04 3.81065E-04 (free atoms) -2.36232618205258E-04 7.99968039633996E-21 1.84426301753460E-04 -2.53547289446241E-04 -2.32280355716341E-21 -4.27466544146792E-04 -7.84457134650326E-05 2.33282398192655E-04 4.52730848290710E-04 -7.05283790227933E-05 2.50408866770899E-04 1.50210208075731E-04 -7.84457134650326E-05 -2.33282398192655E-04 4.52730848290710E-04 -7.05283790227933E-05 -2.50408866770899E-04 1.50210208075731E-04 4.11103528532918E-04 -8.98812188099221E-21 6.12857349260164E-04 2.85356377598403E-04 -1.10859683989371E-20 -9.04111646856784E-04 5.20215605795650E-07 4.15854535863552E-04 -7.70936234403892E-04 9.02277552842392E-05 6.90933557128983E-21 8.70284896064855E-04 5.20215605795643E-07 -4.15854535863552E-04 -7.70936234403892E-04 Reduced forces (fred) 3.00140521630703E-03 3.00140521630703E-03 -5.57135706233702E-03 3.22139323056243E-03 3.22139323056243E-03 1.29133899395147E-02 2.70794721542928E-03 -7.14595278007163E-04 -1.36766024421728E-02 2.73298842357530E-03 -9.40820633158117E-04 -4.53771883750380E-03 -7.14595278007163E-04 2.70794721542928E-03 -1.36766024421728E-02 -9.40820633158117E-04 2.73298842357530E-03 -4.53771883750380E-03 -5.22319180287298E-03 -5.22319180287298E-03 -1.85138838036788E-02 -3.62553709448436E-03 -3.62553709448436E-03 2.73124210644873E-02 3.04394175114685E-03 -3.05716073711671E-03 2.32893084843146E-02 -1.14637029138156E-03 -1.14637029138156E-03 -2.62905445472622E-02 -3.05716073711671E-03 3.04394175114685E-03 2.32893084843146E-02 Scale of Primitive Cell (acell) [bohr] 1.46712418937410E+01 1.46712418937410E+01 3.02091242375221E+01 Real space primitive translations (rprimd) [bohr] 1.27052954799797E+01 -7.33562094687049E+00 0.00000000000000E+00 1.27052954799797E+01 7.33562094687049E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02091242375221E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63105517256074E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46709191228688E+01 1.46709191228688E+01 3.02091242375221E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.91176872603008E-06 0.00000000000000E+00 9.31330059464934E-08 0.00000000000000E+00 -2.09271624596876E-07 0.00000000000000E+00 9.31330059464934E-08 0.00000000000000E+00 8.31785545440944E-08 Total energy (etotal) [Ha]= -6.97161302444801E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.11346E-05 Relative =-1.59714E-07 --- Iteration: ( 23/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716156009917 -6.972E+01 2.602E-07 7.809E-03 6.170E-03 6.586E-03 ETOT 2 -69.716141792334 1.422E-05 1.130E-07 7.307E-04 6.100E-03 1.191E-03 ETOT 3 -69.716141501746 2.906E-07 1.995E-07 1.394E-04 1.003E-03 6.465E-04 ETOT 4 -69.716141250506 2.512E-07 7.410E-08 1.237E-05 3.458E-04 6.066E-04 ETOT 5 -69.716141291182 -4.068E-08 6.459E-08 9.673E-06 8.951E-05 6.232E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.951E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.31707601E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.43463475E-06 sigma(3 1)= 3.14060930E-07 sigma(3 3)= 1.19261327E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51516832 2 1.90945 1.58248047 3 1.90945 1.51847540 4 1.90945 1.52739416 5 1.90945 1.51847540 6 1.90945 1.52739416 7 1.90945 1.50305355 8 1.90945 1.53008409 9 1.41465 4.64057136 10 1.50737 2.69617296 11 1.41465 4.64057136 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430648920886096 Compensation charge over fine fft grid = 0.430557158108623 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09594 0.00000 0.00015 0.00007 0.00000 -0.00104 -0.00109 -4.09594 33.40232 0.00000 -0.00092 -0.00113 0.00000 0.00684 0.01454 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00015 -0.00092 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85958 0.00000 0.00000 -0.00104 0.00684 0.00000 -1.13708 -0.00002 0.00000 8.87349 0.00013 -0.00109 0.01454 0.00000 -0.00002 -1.13627 0.00000 0.00013 8.86420 Atom # 11 0.65176 -1.87957 -0.00206 0.00217 0.00101 0.01463 -0.01546 -0.00719 -1.87957 5.49109 0.00556 -0.00590 -0.00275 -0.03979 0.04225 0.01970 -0.00206 0.00556 -0.37252 0.00057 0.00109 1.31020 -0.00297 -0.00583 0.00217 -0.00590 0.00057 -0.37066 0.00021 -0.00297 1.30021 -0.00131 0.00101 -0.00275 0.00109 0.00021 -0.36997 -0.00583 -0.00131 1.29664 0.01463 -0.03979 1.31020 -0.00297 -0.00583 -2.09237 0.01478 0.02991 -0.01546 0.04225 -0.00297 1.30021 -0.00131 0.01478 -2.04108 0.00752 -0.00719 0.01970 -0.00583 -0.00131 1.29664 0.02991 0.00752 -2.02326 Augmentation waves occupancies Rhoij: Atom # 1 1.47003 -0.01093 0.00000 0.10790 -0.04417 0.00000 -0.00046 -0.00042 -0.01093 0.00015 0.00000 0.00477 -0.00033 0.00000 0.00003 0.00000 0.00000 0.00000 1.27264 0.00000 0.00000 0.00900 0.00000 0.00000 0.10790 0.00477 0.00000 0.84379 0.00803 0.00000 0.00365 0.00011 -0.04417 -0.00033 0.00000 0.00803 1.11227 0.00000 0.00013 0.00796 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00365 0.00013 0.00000 0.00002 0.00000 -0.00042 0.00000 0.00000 0.00011 0.00796 0.00000 0.00000 0.00007 Atom # 11 2.00283 0.02951 0.01308 0.01688 0.01058 0.01114 -0.00910 -0.00417 0.02951 0.00249 0.02976 -0.02812 -0.01327 0.00145 -0.00128 -0.00060 0.01308 0.02976 1.84488 -0.04733 -0.00122 0.05433 -0.00636 -0.00983 0.01688 -0.02812 -0.04733 1.81850 0.09549 -0.00625 0.03451 0.00160 0.01058 -0.01327 -0.00122 0.09549 1.76914 -0.00991 0.00162 0.02757 0.01114 0.00145 0.05433 -0.00625 -0.00991 0.00203 -0.00041 -0.00052 -0.00910 -0.00128 -0.00636 0.03451 0.00162 -0.00041 0.00113 0.00018 -0.00417 -0.00060 -0.00983 0.00160 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15806146418674E+00 2.46074801001246E-16 1.26820705526307E-01 8.53522522671742E+00 -8.99940716668338E-17 -5.49946243204494E-01 1.07152218653241E+01 -3.76385227620877E+00 5.75803370592773E-01 1.49161062055210E+01 -3.62643577543196E+00 -7.30677593526806E-01 1.07152218653241E+01 3.76385227620877E+00 5.75803370592773E-01 1.49161062055210E+01 3.62643577543196E+00 -7.30677593526806E-01 1.71023183788605E+01 -4.07779783238549E-16 1.98110791214565E-01 2.13381555577262E+01 3.08629942801443E-16 -7.99495035640079E-01 1.05861743078760E+01 2.15667064626671E+00 3.76736820629651E+00 9.83461458074038E+00 -2.15946814987022E-16 2.86213888173286E+00 1.05861743078760E+01 -2.15667064626671E+00 3.76736820629647E+00 Reduced coordinates (xred) 1.63637147301720E-01 1.63637147301720E-01 4.19814843539799E-03 3.35896888419587E-01 3.35896888419587E-01 -1.82048818517496E-02 6.78238559121891E-01 1.65139228267117E-01 1.90608308739419E-02 8.34194456801862E-01 3.39828144520285E-01 -2.41876354757277E-02 1.65139228267117E-01 6.78238559121891E-01 1.90608308739419E-02 3.39828144520285E-01 8.34194456801862E-01 -2.41876354757277E-02 6.73047913280396E-01 6.73047913280396E-01 6.55806561492721E-03 8.39745860954848E-01 8.39745860954848E-01 -2.64657006839046E-02 2.69608511952606E-01 5.63612150848927E-01 1.24711267574134E-01 3.87033305944413E-01 3.87033305944413E-01 9.47454425393184E-02 5.63612150848927E-01 2.69608511952606E-01 1.24711267574133E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.23217E-04 3.11214E-04 (free atoms) -1.20856070338153E-04 3.18731438088939E-22 1.35952067374870E-04 -4.07850802692007E-04 -9.75972163087494E-22 1.49487151334683E-04 -6.06863508273932E-05 -5.26645165243740E-04 1.75623842496240E-04 -7.16023441250603E-06 2.55637241990423E-04 1.98463744050999E-04 -6.06863508273932E-05 5.26645165243740E-04 1.75623842496240E-04 -7.16023441250603E-06 -2.55637241990423E-04 1.98463744050999E-04 3.61843937569720E-04 4.86491033525812E-21 4.74343771199098E-04 5.70095547154722E-04 6.68551076009029E-21 -6.06952115875971E-04 1.85465443615816E-05 -2.25972653993438E-04 -6.23217482599045E-04 -3.04632529937647E-04 9.09508567708284E-21 3.45428918070933E-04 1.85465443615817E-05 2.25972653993438E-04 -6.23217482599045E-04 Reduced forces (fred) 1.53549171771963E-03 1.53549171771963E-03 -4.10693842001004E-03 5.18179622956991E-03 5.18179622956991E-03 -4.51581602964095E-03 -3.09219027263114E-03 4.63424585682091E-03 -5.30537210757359E-03 1.96620472168917E-03 -1.78426134711855E-03 -5.99533637965663E-03 4.63424585682091E-03 -3.09219027263114E-03 -5.30537210757359E-03 -1.78426134711855E-03 1.96620472168917E-03 -5.99533637965663E-03 -4.59727316708859E-03 -4.59727316708859E-03 -1.43293198540218E-02 -7.24313630681212E-03 -7.24313630681212E-03 1.83352486794046E-02 -1.89326394840066E-03 1.42199154677702E-03 1.88266046462569E-02 3.87039496947441E-03 3.87039496947441E-03 -1.04349666937853E-02 1.42199154677702E-03 -1.89326394840066E-03 1.88266046462569E-02 Scale of Primitive Cell (acell) [bohr] 1.46710472997053E+01 1.46710472997053E+01 3.02087235546459E+01 Real space primitive translations (rprimd) [bohr] 1.27051269615448E+01 -7.33552364985267E+00 0.00000000000000E+00 1.27051269615448E+01 7.33552364985267E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02087235546459E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63083111070728E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46707245331143E+01 1.46707245331143E+01 3.02087235546459E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.31707601329694E-06 0.00000000000000E+00 3.14060929563885E-07 0.00000000000000E+00 1.43463474990974E-06 0.00000000000000E+00 3.14060929563885E-07 0.00000000000000E+00 1.19261326622801E-06 Total energy (etotal) [Ha]= -6.97161412911818E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.10467E-05 Relative =-1.58453E-07 --- Iteration: ( 24/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716148392815 -6.972E+01 1.806E-07 1.513E-03 2.366E-03 2.989E-03 ETOT 2 -69.716145079887 3.313E-06 1.018E-07 9.467E-05 2.373E-03 6.849E-04 ETOT 3 -69.716144936628 1.433E-07 4.731E-08 8.978E-06 3.768E-04 6.965E-04 ETOT 4 -69.716144933883 2.746E-09 4.313E-08 2.950E-06 1.077E-04 7.116E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.077E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.82693604E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.77874597E-07 sigma(3 1)= 3.24207783E-07 sigma(3 3)= 5.78104267E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51500800 2 1.90945 1.58253759 3 1.90945 1.51851160 4 1.90945 1.52717881 5 1.90945 1.51851160 6 1.90945 1.52717881 7 1.90945 1.50295832 8 1.90945 1.53011914 9 1.41465 4.64214445 10 1.50737 2.69598881 11 1.41465 4.64214445 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430905064632423 Compensation charge over fine fft grid = 0.430848603505541 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09585 0.00000 0.00015 0.00007 0.00000 -0.00104 -0.00109 -4.09585 33.40116 0.00000 -0.00091 -0.00113 0.00000 0.00681 0.01454 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00015 -0.00091 0.00000 0.12782 0.00000 0.00000 -1.13706 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85924 0.00000 0.00000 -0.00104 0.00681 0.00000 -1.13706 -0.00002 0.00000 8.87316 0.00013 -0.00109 0.01454 0.00000 -0.00002 -1.13625 0.00000 0.00013 8.86388 Atom # 11 0.65178 -1.87961 -0.00206 0.00217 0.00101 0.01464 -0.01546 -0.00720 -1.87961 5.49123 0.00556 -0.00590 -0.00275 -0.03981 0.04224 0.01971 -0.00206 0.00556 -0.37256 0.00057 0.00109 1.31038 -0.00296 -0.00583 0.00217 -0.00590 0.00057 -0.37069 0.00021 -0.00296 1.30037 -0.00131 0.00101 -0.00275 0.00109 0.00021 -0.37000 -0.00583 -0.00131 1.29679 0.01464 -0.03981 1.31038 -0.00296 -0.00583 -2.09329 0.01472 0.02991 -0.01546 0.04224 -0.00296 1.30037 -0.00131 0.01472 -2.04193 0.00754 -0.00720 0.01971 -0.00583 -0.00131 1.29679 0.02991 0.00754 -2.02408 Augmentation waves occupancies Rhoij: Atom # 1 1.47014 -0.01092 0.00000 0.10814 -0.04425 0.00000 -0.00046 -0.00042 -0.01092 0.00015 0.00000 0.00480 -0.00033 0.00000 0.00003 0.00000 0.00000 0.00000 1.27256 0.00000 0.00000 0.00900 0.00000 0.00000 0.10814 0.00480 0.00000 0.84373 0.00801 0.00000 0.00365 0.00011 -0.04425 -0.00033 0.00000 0.00801 1.11180 0.00000 0.00013 0.00795 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00365 0.00013 0.00000 0.00002 0.00000 -0.00042 0.00000 0.00000 0.00011 0.00795 0.00000 0.00000 0.00007 Atom # 11 2.00288 0.02954 0.01307 0.01675 0.01056 0.01114 -0.00911 -0.00418 0.02954 0.00249 0.02977 -0.02810 -0.01327 0.00145 -0.00128 -0.00060 0.01307 0.02977 1.84522 -0.04726 -0.00133 0.05437 -0.00633 -0.00984 0.01675 -0.02810 -0.04726 1.81895 0.09551 -0.00622 0.03453 0.00159 0.01056 -0.01327 -0.00133 0.09551 1.76951 -0.00991 0.00161 0.02758 0.01114 0.00145 0.05437 -0.00622 -0.00991 0.00203 -0.00040 -0.00052 -0.00911 -0.00128 -0.00633 0.03453 0.00161 -0.00040 0.00113 0.00018 -0.00418 -0.00060 -0.00984 0.00159 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15708524016215E+00 2.87790439510352E-16 1.27312611103015E-01 8.53460685753262E+00 1.71390039910942E-16 -5.50765609508711E-01 1.07146527897747E+01 -3.76283595223775E+00 5.76420969570909E-01 1.49158441183320E+01 -3.62550536224992E+00 -7.29759603394497E-01 1.07146527897747E+01 3.76283595223776E+00 5.76420969570909E-01 1.49158441183320E+01 3.62550536224992E+00 -7.29759603394497E-01 1.71035597463455E+01 -4.27749990621177E-16 1.99741462407779E-01 2.13389821629828E+01 9.83075050843090E-17 -8.01818887786622E-01 1.05863800292806E+01 2.15702487395035E+00 3.76612089920572E+00 9.83475968242091E+00 1.02349220168511E-16 2.86253999785260E+00 1.05863800292806E+01 -2.15702487395035E+00 3.76612089920569E+00 Reduced coordinates (xred) 1.63599504341270E-01 1.63599504341270E-01 4.21445197456334E-03 3.35874145218509E-01 3.35874145218509E-01 -1.82320917810522E-02 6.78150104272732E-01 1.65186889956222E-01 1.90813657212810E-02 8.34124678436889E-01 3.39882859833165E-01 -2.41573617478785E-02 1.65186889956222E-01 6.78150104272732E-01 1.90813657212810E-02 3.39882859833165E-01 8.34124678436888E-01 -2.41573617478785E-02 6.73099957138305E-01 6.73099957138305E-01 6.61207710181589E-03 8.39782372341979E-01 8.39782372341979E-01 -2.65427530359912E-02 2.69593741290818E-01 5.63647063504937E-01 1.24670568945122E-01 3.87040851078822E-01 3.87040851078822E-01 9.47591699023035E-02 5.63647063504937E-01 2.69593741290818E-01 1.24670568945120E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.11561E-04 3.02004E-04 (free atoms) -1.11325927755597E-04 7.73950910769004E-21 1.01294658723068E-04 -4.44715573389988E-04 4.39316171771531E-21 2.71160047827245E-04 -4.92436005538539E-05 -7.11561257519922E-04 -5.39811860429504E-05 1.85965743215510E-05 2.30659202831053E-04 2.04116407126278E-04 -4.92436005538539E-05 7.11561257519922E-04 -5.39811860429504E-05 1.85965743215510E-05 -2.30659202831053E-04 2.04116407126278E-04 3.56283031400793E-04 1.95090462936248E-23 4.15340040354484E-04 5.85111924965102E-04 -2.05673517243055E-20 -5.36711282724797E-04 1.34712498262038E-04 -2.01058889938704E-04 -1.67674225726688E-04 -5.93484399279781E-04 -4.49434543455787E-20 -2.16005454893278E-04 1.34712498262038E-04 2.01058889938704E-04 -1.67674225726688E-04 Reduced forces (fred) 1.41440334120684E-03 1.41440334120684E-03 -3.05996783701840E-03 5.65014103695973E-03 5.65014103695973E-03 -8.19136009238345E-03 -4.59400645769104E-03 5.84529292007445E-03 1.63069499594373E-03 1.45572729868046E-03 -1.92826873418770E-03 -6.16606688534038E-03 5.84529292007445E-03 -4.59400645769104E-03 1.63069499594373E-03 -1.92826873418770E-03 1.45572729868046E-03 -6.16606688534038E-03 -4.52659968965088E-03 -4.52659968965088E-03 -1.25468329814434E-02 -7.43388605273938E-03 -7.43388605273938E-03 1.62132859087146E-02 -3.18639653063496E-03 -2.36666029642115E-04 5.06520032041715E-03 7.54025889762461E-03 7.54025889762461E-03 6.52521814008972E-03 -2.36666029642115E-04 -3.18639653063496E-03 5.06520032041715E-03 Scale of Primitive Cell (acell) [bohr] 1.46709777513052E+01 1.46709777513052E+01 3.02085803495733E+01 Real space primitive translations (rprimd) [bohr] 1.27050667326303E+01 -7.33548887565258E+00 0.00000000000000E+00 1.27050667326303E+01 7.33548887565258E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02085803495733E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63075103187631E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46706549862442E+01 1.46706549862442E+01 3.02085803495733E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.82693604309980E-06 0.00000000000000E+00 3.24207782644492E-07 0.00000000000000E+00 8.77874596727816E-07 0.00000000000000E+00 3.24207782644492E-07 0.00000000000000E+00 5.78104266908509E-07 Total energy (etotal) [Ha]= -6.97161449338827E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.64270E-06 Relative =-5.22505E-08 --- Iteration: ( 25/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716156117573 -6.972E+01 2.608E-07 2.772E-03 3.430E-03 3.598E-03 ETOT 2 -69.716152377020 3.741E-06 7.090E-08 2.089E-04 3.343E-03 1.121E-03 ETOT 3 -69.716152309675 6.734E-08 6.833E-08 5.286E-05 3.945E-04 8.173E-04 ETOT 4 -69.716152216109 9.357E-08 4.227E-08 1.197E-05 1.987E-04 8.354E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.987E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.08537607E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02760179E-06 sigma(3 1)= 3.27996273E-07 sigma(3 3)= 5.89075205E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51480589 2 1.90945 1.57962726 3 1.90945 1.51830570 4 1.90945 1.52730419 5 1.90945 1.51830570 6 1.90945 1.52730419 7 1.90945 1.50393236 8 1.90945 1.52729836 9 1.41465 4.64234217 10 1.50737 2.69669332 11 1.41465 4.64234217 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431145178700264 Compensation charge over fine fft grid = 0.431022354216892 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09580 0.00000 0.00015 0.00007 0.00000 -0.00104 -0.00109 -4.09580 33.40062 0.00000 -0.00092 -0.00112 0.00000 0.00684 0.01447 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00015 -0.00092 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85907 0.00000 0.00000 -0.00104 0.00684 0.00000 -1.13704 -0.00002 0.00000 8.87300 0.00013 -0.00109 0.01447 0.00000 -0.00002 -1.13624 0.00000 0.00013 8.86372 Atom # 11 0.65178 -1.87963 -0.00206 0.00217 0.00101 0.01465 -0.01546 -0.00722 -1.87963 5.49132 0.00556 -0.00590 -0.00276 -0.03983 0.04225 0.01977 -0.00206 0.00556 -0.37258 0.00057 0.00109 1.31053 -0.00294 -0.00584 0.00217 -0.00590 0.00057 -0.37072 0.00021 -0.00294 1.30051 -0.00131 0.00101 -0.00276 0.00109 0.00021 -0.37003 -0.00584 -0.00131 1.29692 0.01465 -0.03983 1.31053 -0.00294 -0.00584 -2.09407 0.01465 0.02996 -0.01546 0.04225 -0.00294 1.30051 -0.00131 0.01465 -2.04262 0.00755 -0.00722 0.01977 -0.00584 -0.00131 1.29692 0.02996 0.00755 -2.02474 Augmentation waves occupancies Rhoij: Atom # 1 1.47017 -0.01093 0.00000 0.10813 -0.04399 0.00000 -0.00046 -0.00042 -0.01093 0.00015 0.00000 0.00481 -0.00029 0.00000 0.00003 0.00000 0.00000 0.00000 1.27236 0.00000 0.00000 0.00900 0.00000 0.00000 0.10813 0.00481 0.00000 0.84343 0.00793 0.00000 0.00365 0.00010 -0.04399 -0.00029 0.00000 0.00793 1.11136 0.00000 0.00012 0.00794 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00365 0.00012 0.00000 0.00002 0.00000 -0.00042 0.00000 0.00000 0.00010 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00297 0.02960 0.01315 0.01657 0.01055 0.01115 -0.00912 -0.00419 0.02960 0.00249 0.02977 -0.02808 -0.01330 0.00145 -0.00128 -0.00061 0.01315 0.02977 1.84575 -0.04727 -0.00150 0.05443 -0.00629 -0.00985 0.01657 -0.02808 -0.04727 1.81934 0.09558 -0.00619 0.03455 0.00159 0.01055 -0.01330 -0.00150 0.09558 1.76998 -0.00992 0.00160 0.02761 0.01115 0.00145 0.05443 -0.00619 -0.00992 0.00203 -0.00040 -0.00052 -0.00912 -0.00128 -0.00629 0.03455 0.00160 -0.00040 0.00113 0.00018 -0.00419 -0.00061 -0.00985 0.00159 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15529701834476E+00 1.57047768748323E-16 1.28341289213395E-01 8.53290567178666E+00 5.46764945862261E-17 -5.51982585148852E-01 1.07137089027721E+01 -3.76241844574587E+00 5.76946550228372E-01 1.49155492613982E+01 -3.62366328187581E+00 -7.27924134242702E-01 1.07137089027721E+01 3.76241844574587E+00 5.76946550228372E-01 1.49155492613982E+01 3.62366328187581E+00 -7.27924134242702E-01 1.71062145591090E+01 1.38012799180200E-16 2.03088545702257E-01 2.13413446359162E+01 -1.69069679522081E-16 -8.06427633660715E-01 1.05868704001004E+01 2.15691876366808E+00 3.76429682611935E+00 9.83422375129423E+00 5.87012315101723E-16 2.86288171151645E+00 1.05868704001004E+01 -2.15691876366808E+00 3.76429682611931E+00 Reduced coordinates (xred) 1.63529748784268E-01 1.63529748784268E-01 4.24852056523704E-03 3.35808466818809E-01 3.35808466818809E-01 -1.82724466851689E-02 6.78087066097773E-01 1.65178826897763E-01 1.90988363815811E-02 8.33990670884024E-01 3.39998101965445E-01 -2.40966930690589E-02 1.65178826897763E-01 6.78087066097773E-01 1.90988363815811E-02 3.39998101965445E-01 8.33990670884024E-01 -2.40966930690589E-02 6.73206983075109E-01 6.73206983075109E-01 6.72290163413810E-03 8.39878524115722E-01 8.39878524115722E-01 -2.66954181852290E-02 2.69621292448988E-01 5.63661261985428E-01 1.24610657859555E-01 3.87021224340308E-01 3.87021224340309E-01 9.47708403255564E-02 5.63661261985428E-01 2.69621292448988E-01 1.24610657859554E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.35384E-04 3.39876E-04 (free atoms) -1.23136260640193E-04 8.38718853176048E-21 3.06900080896473E-05 -4.12174605175594E-04 -1.34671389226718E-20 5.05336196144690E-04 4.55914206505368E-06 -7.12569238949853E-04 -1.62006903670637E-04 7.22288764810068E-05 1.60011364300016E-04 2.31588222097403E-04 4.55914206505370E-06 7.12569238949853E-04 -1.62006903670637E-04 7.22288764810068E-05 -1.60011364300016E-04 2.31588222097403E-04 3.52187584775484E-04 2.81120366510069E-20 3.05832566070007E-04 4.48229503848329E-04 3.06853973369386E-20 -4.50362650975898E-04 2.02894229759185E-04 -5.48556131044253E-05 1.52362552079951E-04 -8.24470719418517E-04 -3.44001617668391E-20 -8.35383860341881E-04 2.02894229759185E-04 5.48556131044253E-05 1.52362552079951E-04 Reduced forces (fred) 1.56444848870685E-03 1.56444848870685E-03 -9.27098067130360E-04 5.23668604842970E-03 5.23668604842970E-03 -1.52654313198043E-02 -5.28494793118234E-03 5.16909996119542E-03 4.89398004771096E-03 2.56087918040111E-04 -2.09142636447692E-03 -6.99592494239471E-03 5.16909996119542E-03 -5.28494793118233E-03 4.89398004771096E-03 -2.09142636447692E-03 2.56087918040111E-04 -6.99592494239471E-03 -4.47454983510743E-03 -4.47454983510744E-03 -9.23873268592155E-03 -5.69476420871961E-03 -5.69476420871961E-03 1.36047648474979E-02 -2.98016619138700E-03 -2.17538375732551E-03 -4.60263898021003E-03 1.04749158718267E-02 1.04749158718267E-02 2.52356649751459E-02 -2.17538375732551E-03 -2.98016619138700E-03 -4.60263898021003E-03 Scale of Primitive Cell (acell) [bohr] 1.46709222359702E+01 1.46709222359702E+01 3.02084660395739E+01 Real space primitive translations (rprimd) [bohr] 1.27050186563502E+01 -7.33546111798510E+00 0.00000000000000E+00 1.27050186563502E+01 7.33546111798510E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02084660395739E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63068711142354E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46705994721306E+01 1.46705994721306E+01 3.02084660395739E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.08537606670933E-06 0.00000000000000E+00 3.27996273061843E-07 0.00000000000000E+00 1.02760179436639E-06 0.00000000000000E+00 3.27996273061843E-07 0.00000000000000E+00 5.89075204662095E-07 Total energy (etotal) [Ha]= -6.97161522161090E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.28223E-06 Relative =-1.04455E-07 --- Iteration: ( 26/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716192744820 -6.972E+01 2.012E-06 1.755E-02 8.102E-03 7.950E-03 ETOT 2 -69.716164393174 2.835E-05 1.596E-07 1.003E-03 7.531E-03 1.882E-03 ETOT 3 -69.716163724739 6.684E-07 2.097E-07 1.490E-04 1.109E-03 1.631E-03 ETOT 4 -69.716163542162 1.826E-07 1.386E-07 2.523E-05 3.718E-04 1.946E-03 ETOT 5 -69.716163554878 -1.272E-08 4.029E-08 1.733E-05 8.995E-05 1.911E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 8.995E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.03317211E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.92943712E-06 sigma(3 1)= 2.81074477E-07 sigma(3 3)= 1.07017378E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51547449 2 1.90945 1.58040640 3 1.90945 1.51893652 4 1.90945 1.52681073 5 1.90945 1.51893652 6 1.90945 1.52681073 7 1.90945 1.50527772 8 1.90945 1.52826208 9 1.41465 4.64658592 10 1.50737 2.69487729 11 1.41465 4.64658592 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431513446819712 Compensation charge over fine fft grid = 0.431711320675558 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00015 0.00006 0.00000 -0.00104 -0.00107 -4.09571 33.39947 0.00000 -0.00092 -0.00111 0.00000 0.00690 0.01427 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00015 -0.00092 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85873 0.00000 0.00000 -0.00104 0.00690 0.00000 -1.13702 -0.00002 0.00000 8.87268 0.00014 -0.00107 0.01427 0.00000 -0.00002 -1.13622 0.00000 0.00014 8.86342 Atom # 11 0.65182 -1.87974 -0.00206 0.00217 0.00102 0.01464 -0.01547 -0.00727 -1.87974 5.49166 0.00556 -0.00590 -0.00278 -0.03980 0.04226 0.01991 -0.00206 0.00556 -0.37267 0.00056 0.00109 1.31097 -0.00290 -0.00587 0.00217 -0.00590 0.00056 -0.37079 0.00021 -0.00290 1.30093 -0.00131 0.00102 -0.00278 0.00109 0.00021 -0.37010 -0.00587 -0.00131 1.29734 0.01464 -0.03980 1.31097 -0.00290 -0.00587 -2.09636 0.01444 0.03010 -0.01547 0.04226 -0.00290 1.30093 -0.00131 0.01444 -2.04482 0.00753 -0.00727 0.01991 -0.00587 -0.00131 1.29734 0.03010 0.00753 -2.02688 Augmentation waves occupancies Rhoij: Atom # 1 1.47004 -0.01094 0.00000 0.10804 -0.04338 0.00000 -0.00045 -0.00041 -0.01094 0.00015 0.00000 0.00482 -0.00020 0.00000 0.00003 0.00000 0.00000 0.00000 1.27212 0.00000 0.00000 0.00900 0.00000 0.00000 0.10804 0.00482 0.00000 0.84317 0.00774 0.00000 0.00364 0.00010 -0.04338 -0.00020 0.00000 0.00774 1.11098 0.00000 0.00012 0.00794 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00012 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00010 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00298 0.02965 0.01330 0.01620 0.01060 0.01115 -0.00914 -0.00422 0.02965 0.00250 0.02975 -0.02806 -0.01339 0.00145 -0.00128 -0.00061 0.01330 0.02975 1.84672 -0.04719 -0.00179 0.05450 -0.00621 -0.00991 0.01620 -0.02806 -0.04719 1.82013 0.09566 -0.00610 0.03456 0.00159 0.01060 -0.01339 -0.00179 0.09566 1.77129 -0.00998 0.00161 0.02766 0.01115 0.00145 0.05450 -0.00610 -0.00998 0.00204 -0.00040 -0.00053 -0.00914 -0.00128 -0.00621 0.03456 0.00161 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00991 0.00159 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15125731889658E+00 1.63521741727681E-16 1.29969872303619E-01 8.52805565938331E+00 -1.22480235024124E-18 -5.52673563783256E-01 1.07118446363557E+01 -3.76323080143858E+00 5.77993803585307E-01 1.49152057687625E+01 -3.61938889602120E+00 -7.22688264529667E-01 1.07118446363557E+01 3.76323080143858E+00 5.77993803585307E-01 1.49152057687625E+01 3.61938889602120E+00 -7.22688264529667E-01 1.71129643673777E+01 -3.43484975279077E-18 2.10087135083348E-01 2.13476028221304E+01 2.68487902752695E-16 -8.16445158284517E-01 1.05883027786545E+01 2.15652923406807E+00 3.75922333574019E+00 9.83161835671776E+00 1.30895977847295E-15 2.86254120406376E+00 1.05883027786545E+01 -2.15652923406807E+00 3.75922333574014E+00 Reduced coordinates (xred) 1.63370814704210E-01 1.63370814704210E-01 4.30243326595449E-03 3.35617692156608E-01 3.35617692156608E-01 -1.82953255542168E-02 6.78069263100674E-01 1.65050134610627E-01 1.91335093586280E-02 8.33686038714541E-01 3.40276031442720E-01 -2.39233752801092E-02 1.65050134610627E-01 6.78069263100674E-01 1.91335093586280E-02 3.40276031442720E-01 8.33686038714541E-01 -2.39233752801092E-02 6.73472809786154E-01 6.73472809786154E-01 6.95458003236416E-03 8.40125050585962E-01 8.40125050585962E-01 -2.70270390096626E-02 2.69704290731123E-01 5.63691241465579E-01 1.24442743900354E-01 3.86918800115426E-01 3.86918800115426E-01 9.47595953065068E-02 5.63691241465579E-01 2.69704290731123E-01 1.24442743900352E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.91053E-03 5.42592E-04 (free atoms) -2.36010419948084E-04 5.19264716741480E-21 -1.01784275167562E-04 -2.95442708796658E-04 -8.93340289998379E-21 7.44356398285235E-04 1.01103968762062E-04 -4.90981966417088E-04 -5.06656887464385E-04 1.93395279831127E-04 -1.43668602214181E-05 2.80931917327623E-04 1.01103968762062E-04 4.90981966417088E-04 -5.06656887464385E-04 1.93395279831127E-04 1.43668602214181E-05 2.80931917327623E-04 3.29481146700622E-04 -8.05067883497769E-22 1.08089269720868E-04 2.38368482200048E-06 -1.13972120205384E-22 -3.56635471155922E-04 3.95821266300349E-04 3.29210451969988E-04 9.83976507748304E-04 -1.18105273256496E-03 -2.73285259100423E-20 -1.91052899690570E-03 3.95821266300349E-04 -3.29210451969988E-04 9.83976507748304E-04 Reduced forces (fred) 2.99851593725354E-03 2.99851593725354E-03 3.07474594684031E-03 3.75360406149444E-03 3.75360406149444E-03 -2.24858585951946E-02 -4.88610554647010E-03 2.31705065711974E-03 1.53053230334966E-02 -2.56247745535788E-03 -2.35170242611352E-03 -8.48651987469742E-03 2.31705065711974E-03 -4.88610554647010E-03 1.53053230334966E-02 -2.35170242611352E-03 -2.56247745535788E-03 -8.48651987469742E-03 -4.18606292732207E-03 -4.18606292732207E-03 -3.26521010661070E-03 -3.02847515365215E-05 -3.02847515365215E-05 1.07734074603463E-02 -2.61400536074875E-03 -7.44382492968130E-03 -2.97244124792803E-02 1.50052927413624E-02 1.50052927413624E-02 5.77141339355809E-02 -7.44382492968130E-03 -2.61400536074875E-03 -2.97244124792803E-02 Scale of Primitive Cell (acell) [bohr] 1.46709180708905E+01 1.46709180708905E+01 3.02084574633805E+01 Real space primitive translations (rprimd) [bohr] 1.27050150493912E+01 -7.33545903544527E+00 0.00000000000000E+00 1.27050150493912E+01 7.33545903544527E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02084574633805E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63068231576313E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46705953071425E+01 1.46705953071425E+01 3.02084574633805E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.03317211499456E-06 0.00000000000000E+00 2.81074476627999E-07 0.00000000000000E+00 1.92943712207912E-06 0.00000000000000E+00 2.81074476627999E-07 0.00000000000000E+00 1.07017378034443E-06 Total energy (etotal) [Ha]= -6.97161635548777E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.13388E-05 Relative =-1.62642E-07 --- Iteration: ( 27/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716172416975 -6.972E+01 3.005E-07 3.808E-03 3.151E-03 3.547E-03 ETOT 2 -69.716170699763 1.717E-06 7.358E-08 2.523E-04 2.797E-03 1.608E-03 ETOT 3 -69.716170946890 -2.471E-07 1.251E-07 5.699E-05 8.135E-04 1.910E-03 ETOT 4 -69.716170967280 -2.039E-08 4.034E-08 1.670E-05 1.830E-04 1.900E-03 ETOT 5 -69.716171004310 -3.703E-08 6.339E-08 1.433E-06 1.029E-04 1.879E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.029E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.02876636E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.00316800E-08 sigma(3 1)= 2.97036148E-07 sigma(3 3)= -7.60700429E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51580066 2 1.90945 1.58016499 3 1.90945 1.51854077 4 1.90945 1.52789500 5 1.90945 1.51854077 6 1.90945 1.52789500 7 1.90945 1.50472260 8 1.90945 1.52839043 9 1.41465 4.64711077 10 1.50737 2.69284583 11 1.41465 4.64711077 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431667494928318 Compensation charge over fine fft grid = 0.431688739504122 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09551 0.00000 0.00015 0.00006 0.00000 -0.00104 -0.00106 -4.09551 33.39706 0.00000 -0.00092 -0.00110 0.00000 0.00691 0.01421 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13578 0.00000 0.00000 0.00015 -0.00092 0.00000 0.12782 0.00000 0.00000 -1.13698 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12776 0.00000 -0.00002 -1.13617 0.00000 0.00000 -1.13578 0.00000 0.00000 8.85806 0.00000 0.00000 -0.00104 0.00691 0.00000 -1.13698 -0.00002 0.00000 8.87203 0.00014 -0.00106 0.01421 0.00000 -0.00002 -1.13617 0.00000 0.00014 8.86278 Atom # 11 0.65178 -1.87962 -0.00205 0.00217 0.00102 0.01461 -0.01546 -0.00730 -1.87962 5.49127 0.00555 -0.00590 -0.00279 -0.03974 0.04224 0.02000 -0.00205 0.00555 -0.37261 0.00056 0.00110 1.31065 -0.00289 -0.00588 0.00217 -0.00590 0.00056 -0.37074 0.00021 -0.00289 1.30062 -0.00130 0.00102 -0.00279 0.00110 0.00021 -0.37005 -0.00588 -0.00130 1.29702 0.01461 -0.03974 1.31065 -0.00289 -0.00588 -2.09461 0.01438 0.03018 -0.01546 0.04224 -0.00289 1.30062 -0.00130 0.01438 -2.04314 0.00749 -0.00730 0.02000 -0.00588 -0.00130 1.29702 0.03018 0.00749 -2.02520 Augmentation waves occupancies Rhoij: Atom # 1 1.47002 -0.01093 0.00000 0.10795 -0.04362 0.00000 -0.00045 -0.00040 -0.01093 0.00015 0.00000 0.00484 -0.00026 0.00000 0.00003 0.00000 0.00000 0.00000 1.27215 0.00000 0.00000 0.00900 0.00000 0.00000 0.10795 0.00484 0.00000 0.84303 0.00767 0.00000 0.00364 0.00010 -0.04362 -0.00026 0.00000 0.00767 1.11087 0.00000 0.00011 0.00793 0.00000 0.00000 0.00900 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00011 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00010 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00304 0.02969 0.01331 0.01620 0.01069 0.01114 -0.00913 -0.00424 0.02969 0.00250 0.02971 -0.02806 -0.01346 0.00145 -0.00128 -0.00061 0.01331 0.02971 1.84657 -0.04711 -0.00175 0.05448 -0.00619 -0.00993 0.01620 -0.02806 -0.04711 1.81996 0.09564 -0.00608 0.03457 0.00161 0.01069 -0.01346 -0.00175 0.09564 1.77157 -0.01001 0.00162 0.02768 0.01114 0.00145 0.05448 -0.00608 -0.01001 0.00204 -0.00040 -0.00053 -0.00913 -0.00128 -0.00619 0.03457 0.00162 -0.00040 0.00113 0.00018 -0.00424 -0.00061 -0.00993 0.00161 0.02768 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14904425225112E+00 2.38791159308588E-16 1.30761573851383E-01 8.52525308847688E+00 1.48208769540650E-16 -5.52450922035023E-01 1.07112204436935E+01 -3.76453211766798E+00 5.77768884201820E-01 1.49154248893961E+01 -3.61729039145627E+00 -7.19764761842018E-01 1.07112204436935E+01 3.76453211766798E+00 5.77768884201820E-01 1.49154248893961E+01 3.61729039145627E+00 -7.19764761842018E-01 1.71168796168435E+01 -1.00223528061280E-16 2.13793562270625E-01 2.13509097545400E+01 3.81707785359937E-16 -8.21913357470127E-01 1.05891296267529E+01 2.15619052128855E+00 3.75746374837898E+00 9.82954981870798E+00 1.78699396193049E-15 2.86147732201228E+00 1.05891296267529E+01 -2.15619052128855E+00 3.75746374837893E+00 Reduced coordinates (xred) 1.63282519073936E-01 1.63282519073936E-01 4.32860936007696E-03 3.35504929665210E-01 3.35504929665210E-01 -1.82878208151718E-02 6.78128409089075E-01 1.64935655823513E-01 1.91259230556498E-02 8.33545490577327E-01 3.40425188418111E-01 -2.38264223456344E-02 1.64935655823513E-01 6.78128409089076E-01 1.91259230556498E-02 3.40425188418111E-01 8.33545490577327E-01 -2.38264223456344E-02 6.73621936186173E-01 6.73621936186173E-01 7.07722297546386E-03 8.40249010925842E-01 8.40249010925842E-01 -2.72078543224099E-02 2.69757933468441E-01 5.63696546713863E-01 1.24383580530077E-01 3.86834547472126E-01 3.86834547472126E-01 9.47236803205492E-02 5.63696546713863E-01 2.69757933468441E-01 1.24383580530075E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.87899E-03 5.03278E-04 (free atoms) -2.78487709405577E-04 -1.18791151480477E-20 -1.55841053930881E-04 -1.79563449823412E-04 4.78709351393629E-21 7.59683848154970E-04 1.50140067094314E-04 -1.50350240951237E-04 -4.86243924272293E-04 2.69291134005337E-04 -7.37707438262745E-05 3.01749092406713E-04 1.50140067094314E-04 1.50350240951237E-04 -4.86243924272293E-04 2.69291134005337E-04 7.37707438262745E-05 3.01749092406713E-04 2.98259557210654E-04 -1.99529045518366E-20 1.50791683882278E-05 -2.41388672957667E-04 5.85495560495207E-22 -3.43177877954541E-04 2.12771514374595E-04 2.91336564854867E-04 9.86119010870431E-04 -8.63225155972491E-04 3.63893039744943E-20 -1.87899244266748E-03 2.12771514374595E-04 -2.91336564854867E-04 9.86119010870431E-04 Reduced forces (fred) 3.53821657267729E-03 3.53821657267729E-03 4.70775248757906E-03 2.28137311829094E-03 2.28137311829094E-03 -2.29490460678699E-02 -3.01044199574840E-03 -8.04649698961367E-04 1.46887869808578E-02 -3.96251933511549E-03 -2.88022683308337E-03 -9.11544169248543E-03 -8.04649698961367E-04 -3.01044199574840E-03 1.46887869808578E-02 -2.88022683308337E-03 -3.96251933511549E-03 -9.11544169248543E-03 -3.78942004490842E-03 -3.78942004490842E-03 -4.55521768492327E-04 3.06686928819376E-03 3.06686928819376E-03 1.03669506068609E-02 -5.66182021063886E-04 -4.84038834400343E-03 -2.97893533788168E-02 1.09673692937224E-02 1.09673692937224E-02 5.67618809228111E-02 -4.84038834400343E-03 -5.66182021063886E-04 -2.97893533788168E-02 Scale of Primitive Cell (acell) [bohr] 1.46710260178594E+01 1.46710260178594E+01 3.02086797338206E+01 Real space primitive translations (rprimd) [bohr] 1.27051085314662E+01 -7.33551300892969E+00 0.00000000000000E+00 1.27051085314662E+01 7.33551300892969E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02086797338206E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63080660646352E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46707032517365E+01 1.46707032517365E+01 3.02086797338206E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.02876635519041E-06 0.00000000000000E+00 2.97036148095228E-07 0.00000000000000E+00 5.00316800493457E-08 0.00000000000000E+00 2.97036148095228E-07 0.00000000000000E+00 -7.60700429098239E-07 Total energy (etotal) [Ha]= -6.97161710043096E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.44943E-06 Relative =-1.06854E-07 --- Iteration: ( 28/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716185332736 -6.972E+01 4.164E-07 1.619E-02 5.494E-03 5.706E-03 ETOT 2 -69.716183946051 1.387E-06 1.757E-07 3.119E-03 5.166E-03 8.077E-04 ETOT 3 -69.716180592753 3.353E-06 5.243E-07 3.056E-04 1.828E-03 1.081E-03 ETOT 4 -69.716181271433 -6.787E-07 8.002E-08 2.284E-04 6.046E-04 8.642E-04 ETOT 5 -69.716181109805 1.616E-07 7.221E-08 1.975E-05 2.431E-04 7.773E-04 ETOT 6 -69.716181232701 -1.229E-07 7.431E-08 7.112E-06 1.279E-04 7.639E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.279E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.03775213E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.35198917E-07 sigma(3 1)= 4.07582341E-07 sigma(3 3)= -1.57045347E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51637839 2 1.90945 1.58019033 3 1.90945 1.51899669 4 1.90945 1.52866137 5 1.90945 1.51899669 6 1.90945 1.52866137 7 1.90945 1.50193626 8 1.90945 1.52936106 9 1.41465 4.64341283 10 1.50737 2.68719064 11 1.41465 4.64341283 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431274117574071 Compensation charge over fine fft grid = 0.431096528358106 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09545 0.00000 0.00015 0.00006 0.00000 -0.00104 -0.00105 -4.09545 33.39621 0.00000 -0.00092 -0.00109 0.00000 0.00696 0.01407 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13576 0.00000 0.00000 0.00015 -0.00092 0.00000 0.12782 0.00000 0.00000 -1.13696 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12776 0.00000 -0.00002 -1.13616 0.00000 0.00000 -1.13576 0.00000 0.00000 8.85781 0.00000 0.00000 -0.00104 0.00696 0.00000 -1.13696 -0.00002 0.00000 8.87179 0.00015 -0.00105 0.01407 0.00000 -0.00002 -1.13616 0.00000 0.00015 8.86258 Atom # 11 0.65174 -1.87950 -0.00205 0.00217 0.00103 0.01454 -0.01545 -0.00735 -1.87950 5.49087 0.00552 -0.00590 -0.00281 -0.03955 0.04222 0.02012 -0.00205 0.00552 -0.37252 0.00056 0.00110 1.31017 -0.00288 -0.00591 0.00217 -0.00590 0.00056 -0.37066 0.00020 -0.00288 1.30021 -0.00128 0.00103 -0.00281 0.00110 0.00020 -0.36997 -0.00591 -0.00128 1.29661 0.01454 -0.03955 1.31017 -0.00288 -0.00591 -2.09212 0.01433 0.03030 -0.01545 0.04222 -0.00288 1.30021 -0.00128 0.01433 -2.04101 0.00737 -0.00735 0.02012 -0.00591 -0.00128 1.29661 0.03030 0.00737 -2.02303 Augmentation waves occupancies Rhoij: Atom # 1 1.46978 -0.01094 0.00000 0.10765 -0.04336 0.00000 -0.00045 -0.00040 -0.01094 0.00015 0.00000 0.00485 -0.00020 0.00000 0.00003 0.00000 0.00000 0.00000 1.27270 0.00000 0.00000 0.00901 0.00000 0.00000 0.10765 0.00485 0.00000 0.84335 0.00768 0.00000 0.00364 0.00009 -0.04336 -0.00020 0.00000 0.00768 1.11057 0.00000 0.00011 0.00793 0.00000 0.00000 0.00901 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00011 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02963 0.01316 0.01647 0.01094 0.01108 -0.00911 -0.00426 0.02963 0.00249 0.02957 -0.02806 -0.01356 0.00144 -0.00128 -0.00061 0.01316 0.02957 1.84543 -0.04690 -0.00144 0.05436 -0.00618 -0.00997 0.01647 -0.02806 -0.04690 1.81892 0.09543 -0.00607 0.03456 0.00164 0.01094 -0.01356 -0.00144 0.09543 1.77156 -0.01005 0.00166 0.02769 0.01108 0.00144 0.05436 -0.00607 -0.01005 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00618 0.03456 0.00166 -0.00040 0.00113 0.00018 -0.00426 -0.00061 -0.00997 0.00164 0.02769 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14457060043692E+00 3.00596385696089E-16 1.32154649555426E-01 8.52002420403138E+00 1.83802850622360E-16 -5.51493419669960E-01 1.07105571868921E+01 -3.76702741644604E+00 5.76341269205427E-01 1.49164928503886E+01 -3.61366087371214E+00 -7.14077244882781E-01 1.07105571868921E+01 3.76702741644604E+00 5.76341269205427E-01 1.49164928503886E+01 3.61366087371214E+00 -7.14077244882781E-01 1.71246056628434E+01 5.15448233541446E-17 2.20767533575505E-01 2.13564462658390E+01 -1.36152943291398E-16 -8.32626166851209E-01 1.05904024138354E+01 2.15541567072329E+00 3.75574029806738E+00 9.82543982631935E+00 1.89161402755030E-15 2.85798323417635E+00 1.05904024138354E+01 -2.15541567072328E+00 3.75574029806733E+00 Reduced coordinates (xred) 1.63103032371129E-01 1.63103032371129E-01 4.37463245727845E-03 3.35292100804468E-01 3.35292100804468E-01 -1.82557406930419E-02 6.78258129129147E-01 1.64736006563622E-01 1.90782634679658E-02 8.33322603878691E-01 3.40707446898660E-01 -2.36376510624247E-02 1.64736006563622E-01 6.78258129129147E-01 1.90782634679658E-02 3.40707446898660E-01 8.33322603878691E-01 -2.36376510624247E-02 6.73911818868549E-01 6.73911818868549E-01 7.30792916587973E-03 8.40449224405106E-01 8.40449224405106E-01 -2.75619016549167E-02 2.69855163941955E-01 5.63681968973564E-01 1.24323914930767E-01 3.86664671578716E-01 3.86664671578716E-01 9.46060260508794E-02 5.63681968973564E-01 2.69855163941955E-01 1.24323914930766E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.63926E-04 3.05924E-04 (free atoms) -2.75693250469963E-04 6.75087464563525E-21 -2.27771176797908E-04 2.41438383364809E-05 -2.66436768863383E-21 6.37209634936999E-04 1.57312284110652E-04 4.81609016628737E-04 -2.21048178451703E-04 3.66903091796909E-04 -1.33303253531645E-04 2.81302438571903E-04 1.57312284110652E-04 -4.81609016628737E-04 -2.21048178451703E-04 3.66903091796909E-04 1.33303253531645E-04 2.81302438571903E-04 1.39906675379724E-04 6.24518677524619E-21 -1.73711544738198E-04 -5.90474096614650E-04 -6.56370275717654E-21 -3.25841635810491E-04 -2.08073243717584E-04 1.24770843597520E-04 3.66765982486592E-04 6.98325689884550E-05 5.74171015813938E-21 -7.63925762803987E-04 -2.08073243717584E-04 -1.24770843597520E-04 3.66765982486592E-04 Reduced forces (fred) 3.50278631864039E-03 3.50278631864039E-03 6.88081120928753E-03 -3.06756536332776E-04 -3.06756536332776E-04 -1.92496665310322E-02 1.53421182227048E-03 -5.53163515851495E-03 6.67771403504921E-03 -5.63950992927115E-03 -3.68377330687825E-03 -8.49795395421272E-03 -5.53163515851495E-03 1.53421182227048E-03 6.67771403504921E-03 -3.68377330687825E-03 -5.63950992927115E-03 -8.49795395421272E-03 -1.77756687032116E-03 -1.77756687032116E-03 5.24770676000750E-03 7.50219522461136E-03 7.50219522461136E-03 9.84345258981866E-03 3.55892612070023E-03 1.72837133853509E-03 -1.10797490663984E-02 -8.87249023439265E-04 -8.87249023439265E-04 2.30776739430425E-02 1.72837133853509E-03 3.55892612070023E-03 -1.10797490663984E-02 Scale of Primitive Cell (acell) [bohr] 1.46713344991885E+01 1.46713344991885E+01 3.02093149186852E+01 Real space primitive translations (rprimd) [bohr] 1.27053756762972E+01 -7.33566724959424E+00 0.00000000000000E+00 1.27053756762972E+01 7.33566724959424E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02093149186852E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63116180354934E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710117262790E+01 1.46710117262790E+01 3.02093149186852E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.03775212576718E-06 0.00000000000000E+00 4.07582341080513E-07 0.00000000000000E+00 -5.35198917259245E-07 0.00000000000000E+00 4.07582341080513E-07 0.00000000000000E+00 -1.57045346730578E-06 Total energy (etotal) [Ha]= -6.97161812327007E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.02284E-05 Relative =-1.46715E-07 --- Iteration: ( 29/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716186579013 -6.972E+01 5.249E-08 1.557E-03 2.049E-03 2.416E-03 ETOT 2 -69.716185384867 1.194E-06 3.751E-08 4.829E-04 2.493E-03 5.392E-04 ETOT 3 -69.716184602102 7.828E-07 7.461E-08 2.004E-05 4.621E-04 4.846E-04 ETOT 4 -69.716184689552 -8.745E-08 2.410E-08 2.910E-05 2.509E-04 4.693E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 2.509E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.03499029E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.35548170E-07 sigma(3 1)= 4.71972121E-07 sigma(3 3)= -4.20800078E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51534505 2 1.90945 1.58033474 3 1.90945 1.51841655 4 1.90945 1.52857534 5 1.90945 1.51841655 6 1.90945 1.52857534 7 1.90945 1.50017461 8 1.90945 1.52959366 9 1.41465 4.64392939 10 1.50737 2.68685325 11 1.41465 4.64392939 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430888619919830 Compensation charge over fine fft grid = 0.431114176642633 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09550 0.00000 0.00014 0.00006 0.00000 -0.00104 -0.00105 -4.09550 33.39681 0.00000 -0.00092 -0.00109 0.00000 0.00692 0.01409 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13577 0.00000 0.00000 0.00014 -0.00092 0.00000 0.12782 0.00000 0.00000 -1.13697 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13617 0.00000 0.00000 -1.13577 0.00000 0.00000 8.85799 0.00000 0.00000 -0.00104 0.00692 0.00000 -1.13697 -0.00002 0.00000 8.87198 0.00015 -0.00105 0.01409 0.00000 -0.00002 -1.13617 0.00000 0.00015 8.86278 Atom # 11 0.65177 -1.87957 -0.00204 0.00217 0.00103 0.01452 -0.01545 -0.00735 -1.87957 5.49111 0.00551 -0.00590 -0.00281 -0.03948 0.04223 0.02012 -0.00204 0.00551 -0.37254 0.00056 0.00110 1.31029 -0.00288 -0.00590 0.00217 -0.00590 0.00056 -0.37069 0.00020 -0.00288 1.30037 -0.00127 0.00103 -0.00281 0.00110 0.00020 -0.37000 -0.00590 -0.00127 1.29676 0.01452 -0.03948 1.31029 -0.00288 -0.00590 -2.09284 0.01434 0.03028 -0.01545 0.04223 -0.00288 1.30037 -0.00127 0.01434 -2.04189 0.00734 -0.00735 0.02012 -0.00590 -0.00127 1.29676 0.03028 0.00734 -2.02387 Augmentation waves occupancies Rhoij: Atom # 1 1.46971 -0.01094 0.00000 0.10763 -0.04401 0.00000 -0.00045 -0.00040 -0.01094 0.00015 0.00000 0.00486 -0.00028 0.00000 0.00003 0.00000 0.00000 0.00000 1.27317 0.00000 0.00000 0.00902 0.00000 0.00000 0.10763 0.00486 0.00000 0.84377 0.00779 0.00000 0.00364 0.00009 -0.04401 -0.00028 0.00000 0.00779 1.11024 0.00000 0.00011 0.00793 0.00000 0.00000 0.00902 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00011 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02955 0.01300 0.01659 0.01099 0.01106 -0.00911 -0.00425 0.02955 0.00249 0.02954 -0.02808 -0.01356 0.00144 -0.00128 -0.00061 0.01300 0.02954 1.84488 -0.04672 -0.00126 0.05428 -0.00619 -0.00997 0.01659 -0.02808 -0.04672 1.81870 0.09531 -0.00608 0.03454 0.00165 0.01099 -0.01356 -0.00126 0.09531 1.77147 -0.01005 0.00167 0.02766 0.01106 0.00144 0.05428 -0.00608 -0.01005 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00619 0.03454 0.00167 -0.00040 0.00113 0.00018 -0.00425 -0.00061 -0.00997 0.00165 0.02766 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14344996539715E+00 2.41588281690096E-16 1.32072994780699E-01 8.51914940627652E+00 -1.84280178651831E-16 -5.50704857193132E-01 1.07106845545537E+01 -3.76685205702759E+00 5.75724919024153E-01 1.49171339581605E+01 -3.61321398791180E+00 -7.12675208483671E-01 1.07106845545537E+01 3.76685205702759E+00 5.75724919024153E-01 1.49171339581605E+01 3.61321398791180E+00 -7.12675208483671E-01 1.71261788221211E+01 3.33631270727320E-16 2.21695398907124E-01 2.13566475258923E+01 2.76257486174980E-16 -8.34777937500469E-01 1.05904077088848E+01 2.15554361059180E+00 3.75590819974012E+00 9.82490510956503E+00 1.78727188363818E-15 2.85664684683375E+00 1.05904077088848E+01 -2.15554361059180E+00 3.75590819974006E+00 Reduced coordinates (xred) 1.63057963742971E-01 1.63057963742971E-01 4.37190354173543E-03 3.35255684661428E-01 3.35255684661428E-01 -1.82295292055072E-02 6.78247163330672E-01 1.64751993576686E-01 1.90577477002503E-02 8.33312427872864E-01 3.40761113939843E-01 -2.35911003097215E-02 1.64751993576686E-01 6.78247163330672E-01 1.90577477002503E-02 3.40761113939843E-01 8.33312427872863E-01 -2.35911003097215E-02 6.73969727824477E-01 6.73969727824477E-01 7.33860015272513E-03 8.40452156302212E-01 8.40452156302212E-01 -2.76329663575875E-02 2.69845050298976E-01 5.63687552068578E-01 1.24328734940419E-01 3.86641333794900E-01 3.86641333794900E-01 9.45612272054341E-02 5.63687552068578E-01 2.69845050298976E-01 1.24328734940418E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.69336E-04 2.50904E-04 (free atoms) -2.06212809401005E-04 -3.60027874494534E-22 -1.91352293775119E-04 1.27857392774303E-05 -2.94448985098825E-21 4.50384470836355E-04 1.57460419325590E-04 3.64578419602799E-04 -3.06910635840409E-04 3.43185721792448E-04 -8.13367252172684E-05 2.53138202162570E-04 1.57460419325590E-04 -3.64578419602799E-04 -3.06910635840409E-04 3.43185721792448E-04 8.13367252172684E-05 2.53138202162570E-04 7.84864936060956E-05 8.93664659660558E-22 -1.72053030821118E-04 -4.69336198071559E-04 5.49629645444536E-21 -2.91303250914361E-04 -3.84675385860490E-04 -1.10615797691064E-04 2.30884595852771E-04 3.52335264073942E-04 -2.70016849632832E-21 -1.49900219675620E-04 -3.84675385860490E-04 1.10615797691064E-04 2.30884595852771E-04 Reduced forces (fred) 2.62002676337811E-03 2.62002676337811E-03 5.78065601305655E-03 -1.62448585001815E-04 -1.62448585001815E-04 -1.36058870691520E-02 6.73836190337518E-04 -4.67504750212886E-03 9.27161507991579E-03 -4.95699209476954E-03 -3.76366670928113E-03 -7.64717705545295E-03 -4.67504750212886E-03 6.73836190337518E-04 9.27161507991579E-03 -3.76366670928113E-03 -4.95699209476954E-03 -7.64717705545295E-03 -9.97206305510297E-04 -9.97206305510297E-04 5.19763504036983E-03 5.96312810800405E-03 5.96312810800405E-03 8.80012387518072E-03 4.07602879887060E-03 5.69891980005357E-03 -6.97490686423113E-03 -4.47657846395222E-03 -4.47657846395222E-03 4.52840982008150E-03 5.69891980005357E-03 4.07602879887060E-03 -6.97490686423113E-03 Scale of Primitive Cell (acell) [bohr] 1.46714215786383E+01 1.46714215786383E+01 3.02094942214285E+01 Real space primitive translations (rprimd) [bohr] 1.27054510871008E+01 -7.33571078931917E+00 0.00000000000000E+00 1.27054510871008E+01 7.33571078931917E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094942214285E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63126207282936E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710988038131E+01 1.46710988038131E+01 3.02094942214285E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.03499029381437E-06 0.00000000000000E+00 4.71972121110284E-07 0.00000000000000E+00 7.35548169853787E-07 0.00000000000000E+00 4.71972121110284E-07 0.00000000000000E+00 -4.20800078212001E-07 Total energy (etotal) [Ha]= -6.97161846895515E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.45685E-06 Relative =-4.95846E-08 --- Iteration: ( 30/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716231138827 -6.972E+01 6.690E-07 2.142E-02 8.995E-03 9.226E-03 ETOT 2 -69.716196633356 3.451E-05 8.882E-08 5.536E-03 1.018E-02 1.785E-03 ETOT 3 -69.716187027169 9.606E-06 6.954E-07 3.298E-04 1.336E-03 7.886E-04 ETOT 4 -69.716187376620 -3.495E-07 1.050E-07 3.316E-04 8.868E-04 1.245E-03 ETOT 5 -69.716187014523 3.621E-07 5.424E-08 4.651E-05 2.152E-04 1.366E-03 ETOT 6 -69.716187024476 -9.952E-09 6.259E-08 1.154E-05 1.630E-04 1.319E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.630E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73736602E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.65232510E-07 sigma(3 1)= 6.03213636E-07 sigma(3 3)= -1.40201320E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51615711 2 1.90945 1.58245121 3 1.90945 1.51732316 4 1.90945 1.52940078 5 1.90945 1.51732316 6 1.90945 1.52940078 7 1.90945 1.49963743 8 1.90945 1.53055149 9 1.41465 4.64245326 10 1.50737 2.68268375 11 1.41465 4.64245326 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430467591862803 Compensation charge over fine fft grid = 0.430193287665310 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09556 0.00000 0.00014 0.00006 0.00000 -0.00103 -0.00105 -4.09556 33.39754 0.00000 -0.00091 -0.00109 0.00000 0.00683 0.01408 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13579 0.00000 0.00000 0.00014 -0.00091 0.00000 0.12782 0.00000 0.00000 -1.13699 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13619 0.00000 0.00000 -1.13579 0.00000 0.00000 8.85821 0.00000 0.00000 -0.00103 0.00683 0.00000 -1.13699 -0.00002 0.00000 8.87220 0.00015 -0.00105 0.01408 0.00000 -0.00002 -1.13619 0.00000 0.00015 8.86302 Atom # 11 0.65172 -1.87942 -0.00204 0.00217 0.00103 0.01450 -0.01546 -0.00732 -1.87942 5.49061 0.00551 -0.00590 -0.00279 -0.03943 0.04224 0.02004 -0.00204 0.00551 -0.37243 0.00056 0.00110 1.30970 -0.00292 -0.00589 0.00217 -0.00590 0.00056 -0.37059 0.00020 -0.00292 1.29983 -0.00126 0.00103 -0.00279 0.00110 0.00020 -0.36989 -0.00589 -0.00126 1.29621 0.01450 -0.03943 1.30970 -0.00292 -0.00589 -2.08975 0.01453 0.03021 -0.01546 0.04224 -0.00292 1.29983 -0.00126 0.01453 -2.03906 0.00730 -0.00732 0.02004 -0.00589 -0.00126 1.29621 0.03021 0.00730 -2.02101 Augmentation waves occupancies Rhoij: Atom # 1 1.46948 -0.01094 0.00000 0.10754 -0.04452 0.00000 -0.00045 -0.00041 -0.01094 0.00015 0.00000 0.00486 -0.00029 0.00000 0.00003 0.00000 0.00000 0.00000 1.27447 0.00000 0.00000 0.00903 0.00000 0.00000 0.10754 0.00486 0.00000 0.84478 0.00807 0.00000 0.00365 0.00009 -0.04452 -0.00029 0.00000 0.00807 1.10970 0.00000 0.00011 0.00793 0.00000 0.00000 0.00903 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00267 0.02949 0.01286 0.01700 0.01103 0.01103 -0.00909 -0.00423 0.02949 0.00249 0.02951 -0.02812 -0.01351 0.00144 -0.00128 -0.00061 0.01286 0.02951 1.84371 -0.04670 -0.00096 0.05418 -0.00626 -0.00994 0.01700 -0.02812 -0.04670 1.81763 0.09516 -0.00616 0.03454 0.00167 0.01103 -0.01351 -0.00096 0.09516 1.77047 -0.01001 0.00168 0.02763 0.01103 0.00144 0.05418 -0.00616 -0.01001 0.00202 -0.00040 -0.00053 -0.00909 -0.00128 -0.00626 0.03454 0.00168 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00994 0.00167 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14157661218617E+00 2.22488120552454E-16 1.31677694613795E-01 8.51854917971167E+00 2.01123974114088E-17 -5.49414439128595E-01 1.07115425135886E+01 -3.76554060128832E+00 5.73360065766684E-01 1.49189876181434E+01 -3.61328887242298E+00 -7.10902985510386E-01 1.07115425135886E+01 3.76554060128832E+00 5.73360065766684E-01 1.49189876181434E+01 3.61328887242298E+00 -7.10902985510386E-01 1.71279375898152E+01 -4.19252816136026E-16 2.22384473932194E-01 2.13549553282380E+01 9.31626919590284E-17 -8.38052897820482E-01 1.05893266044757E+01 2.15534914061544E+00 3.75856986494849E+00 9.82530215999304E+00 4.20513161734649E-16 2.85428453448952E+00 1.05893266044757E+01 -2.15534914061544E+00 3.75856986494844E+00 Reduced coordinates (xred) 1.62982712893857E-01 1.62982712893857E-01 4.35877736997039E-03 3.35228920103516E-01 3.35228920103516E-01 -1.81866430076291E-02 6.78185178371851E-01 1.64873599295439E-01 1.89792879260110E-02 8.33382664064742E-01 3.40825761045798E-01 -2.35322151908516E-02 1.64873599295439E-01 6.78185178371851E-01 1.89792879260110E-02 3.40825761045798E-01 8.33382664064742E-01 -2.35322151908516E-02 6.74032619957065E-01 6.74032619957065E-01 7.36134100199283E-03 8.40377681987670E-01 8.40377681987670E-01 -2.77411145188392E-02 2.69813230143439E-01 5.63626466535518E-01 1.24415675098506E-01 3.86653333014707E-01 3.86653333014707E-01 9.44821434858717E-02 5.63626466535518E-01 2.69813230143439E-01 1.24415675098504E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31942E-03 3.92904E-04 (free atoms) 9.09192739557057E-05 2.23111810314063E-22 -7.44997123307265E-05 -2.61210379666177E-05 -4.73158617455414E-21 1.31281179029167E-04 1.52623443305668E-05 2.15759034049694E-04 5.17931014796116E-05 2.03039189687932E-04 9.84868507963906E-05 1.68332735732347E-04 1.52623443305668E-05 -2.15759034049694E-04 5.17931014796116E-05 2.03039189687932E-04 -9.84868507963906E-05 1.68332735732347E-04 -5.80912365663191E-05 -3.61107965955482E-21 -1.36805200102863E-04 1.19040506031144E-05 -4.12017206298838E-21 -1.90377919996971E-04 -6.64460585330617E-04 -3.53867928449715E-04 -7.44636736826957E-04 8.73707052598353E-04 7.87206655448253E-21 1.31942345263139E-03 -6.64460585330617E-04 3.53867928449715E-04 -7.44636736826957E-04 Reduced forces (fred) -1.15518122114315E-03 -1.15518122114315E-03 2.25061973494820E-03 3.31882682548746E-04 3.31882682548746E-04 -3.96597521126872E-03 1.38884392886434E-03 -1.77667750461156E-03 -1.56465807286228E-03 -1.85725085622347E-03 -3.30220651467211E-03 -5.08529449610756E-03 -1.77667750461156E-03 1.38884392886434E-03 -1.56465807286228E-03 -3.30220651467211E-03 -1.85725085622348E-03 -5.08529449610756E-03 7.38082286348754E-04 7.38082286348754E-04 4.13285465893072E-03 -1.51247751042919E-04 -1.51247751042919E-04 5.75127460816861E-03 5.84645351220036E-03 1.10382477610998E-02 2.24953101540900E-02 -1.11009463233687E-02 -1.11009463233687E-02 -3.98594889610192E-02 1.10382477610998E-02 5.84645351220036E-03 2.24953101540900E-02 Scale of Primitive Cell (acell) [bohr] 1.46715591651509E+01 1.46715591651509E+01 3.02097775217846E+01 Real space primitive translations (rprimd) [bohr] 1.27055702370207E+01 -7.33577958257547E+00 0.00000000000000E+00 1.27055702370207E+01 7.33577958257547E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02097775217846E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63142050184836E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712363872987E+01 1.46712363872987E+01 3.02097775217846E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.73736601728880E-06 0.00000000000000E+00 6.03213636394952E-07 0.00000000000000E+00 -4.65232509626478E-07 0.00000000000000E+00 6.03213636394952E-07 0.00000000000000E+00 -1.40201319992296E-06 Total energy (etotal) [Ha]= -6.97161870244756E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.33492E-06 Relative =-3.34919E-08 --- Iteration: ( 31/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716193306581 -6.972E+01 2.208E-05 1.088E-03 2.459E-03 3.204E-03 ETOT 2 -69.716190315912 2.991E-06 1.101E-05 1.170E-04 2.412E-03 1.355E-03 ETOT 3 -69.716190053415 2.625E-07 5.972E-06 3.049E-05 2.759E-04 1.151E-03 ETOT 4 -69.716189957904 9.551E-08 1.153E-06 8.647E-06 1.853E-04 9.940E-04 At SCF step 4, 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)= 3.91512534E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.60588745E-06 sigma(3 1)= 5.59798762E-07 sigma(3 3)= 3.48249059E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51650184 2 1.90945 1.58281986 3 1.90945 1.51800549 4 1.90945 1.52939426 5 1.90945 1.51800549 6 1.90945 1.52939426 7 1.90945 1.49974984 8 1.90945 1.53055223 9 1.41465 4.64370615 10 1.50737 2.68661953 11 1.41465 4.64370615 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430567231707715 Compensation charge over fine fft grid = 0.430438569493188 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00103 -0.00105 -4.09572 33.39958 0.00000 -0.00091 -0.00109 0.00000 0.00682 0.01408 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00091 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00103 0.00682 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00015 -0.00105 0.01408 0.00000 -0.00002 -1.13623 0.00000 0.00015 8.86358 Atom # 11 0.65176 -1.87954 -0.00204 0.00217 0.00103 0.01452 -0.01547 -0.00732 -1.87954 5.49101 0.00551 -0.00590 -0.00280 -0.03948 0.04226 0.02004 -0.00204 0.00551 -0.37250 0.00056 0.00110 1.31010 -0.00291 -0.00589 0.00217 -0.00590 0.00056 -0.37066 0.00020 -0.00291 1.30021 -0.00127 0.00103 -0.00280 0.00110 0.00020 -0.36996 -0.00589 -0.00127 1.29659 0.01452 -0.03948 1.31010 -0.00291 -0.00589 -2.09186 0.01449 0.03020 -0.01547 0.04226 -0.00291 1.30021 -0.00127 0.01449 -2.04107 0.00733 -0.00732 0.02004 -0.00589 -0.00127 1.29659 0.03020 0.00733 -2.02299 Augmentation waves occupancies Rhoij: Atom # 1 1.46946 -0.01093 0.00000 0.10753 -0.04476 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00486 -0.00034 0.00000 0.00003 0.00000 0.00000 0.00000 1.27452 0.00000 0.00000 0.00904 0.00000 0.00000 0.10753 0.00486 0.00000 0.84495 0.00804 0.00000 0.00365 0.00009 -0.04476 -0.00034 0.00000 0.00804 1.10978 0.00000 0.00011 0.00793 0.00000 0.00000 0.00904 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00277 0.02953 0.01292 0.01686 0.01100 0.01104 -0.00910 -0.00423 0.02953 0.00249 0.02952 -0.02810 -0.01350 0.00144 -0.00128 -0.00061 0.01292 0.02952 1.84415 -0.04675 -0.00114 0.05423 -0.00624 -0.00994 0.01686 -0.02810 -0.04675 1.81799 0.09526 -0.00613 0.03455 0.00166 0.01100 -0.01350 -0.00114 0.09526 1.77071 -0.01001 0.00167 0.02764 0.01104 0.00144 0.05423 -0.00613 -0.01001 0.00202 -0.00040 -0.00053 -0.00910 -0.00128 -0.00624 0.03455 0.00167 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00994 0.00166 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14123139590092E+00 9.73055771362162E-17 1.31497531500876E-01 8.51812187986715E+00 2.11955615938416E-16 -5.49212266036343E-01 1.07112517151514E+01 -3.76496377871212E+00 5.73720071647265E-01 1.49189688709004E+01 -3.61285502686474E+00 -7.10109871311232E-01 1.07112517151514E+01 3.76496377871212E+00 5.73720071647265E-01 1.49189688709004E+01 3.61285502686474E+00 -7.10109871311232E-01 1.71283451698884E+01 2.30330200101299E-18 2.22536270204280E-01 2.13553065828052E+01 3.65782920091362E-16 -8.38718133301697E-01 1.05891893818532E+01 2.15549497170915E+00 3.75743160326167E+00 9.82559393457410E+00 6.71727869294142E-16 2.85470443743139E+00 1.05891893818532E+01 -2.15549497170915E+00 3.75743160326162E+00 Reduced coordinates (xred) 1.62969879479478E-01 1.62969879479478E-01 4.35283371546687E-03 3.35213651071883E-01 3.35213651071883E-01 -1.81800345699647E-02 6.78137547349059E-01 1.64902231988273E-01 1.89912924037638E-02 8.33356200266650E-01 3.40856166255697E-01 -2.35060700702870E-02 1.64902231988273E-01 6.78137547349059E-01 1.89912924037638E-02 3.40856166255697E-01 8.33356200266650E-01 -2.35060700702870E-02 6.74051768945490E-01 6.74051768945490E-01 7.36639972479620E-03 8.40395381791976E-01 8.40395381791976E-01 -2.77632631330782E-02 2.69799134981675E-01 5.63633606330072E-01 1.24378570301369E-01 3.86666598953348E-01 3.86666598953348E-01 9.44964789917859E-02 5.63633606330072E-01 2.69799134981675E-01 1.24378570301367E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.93981E-04 2.84930E-04 (free atoms) 8.67117605823455E-05 -6.56517730413705E-21 -8.12069424797521E-05 -5.23722211494628E-05 7.85905403636837E-22 1.35132989816479E-04 1.11368098709321E-05 8.97491409691752E-05 -3.17863268265596E-06 1.75549525568826E-04 7.29452465089676E-05 1.49070504509164E-04 1.11368098709321E-05 -8.97491409691752E-05 -3.17863268265596E-06 1.75549525568826E-04 -7.29452465089676E-05 1.49070504509164E-04 -3.52582438053373E-05 -2.07569013519323E-22 -1.35461435268710E-04 3.07743241585183E-05 -3.03185393186830E-22 -1.72984496690992E-04 -4.89531097734928E-04 -2.54777382140408E-04 -5.15622350776421E-04 5.75833904804276E-04 -6.10162142727321E-21 9.93980842522801E-04 -4.89531097734928E-04 2.54777382140408E-04 -5.15622350776421E-04 Reduced forces (fred) -1.10171728194311E-03 -1.10171728194311E-03 2.45323234813157E-03 6.65415864544873E-04 6.65415864544873E-04 -4.08231872539935E-03 5.16878011349668E-04 -7.99875745869628E-04 9.60253431763440E-05 -1.69533875616035E-03 -2.76555431894730E-03 -4.50336600107015E-03 -7.99875745869628E-04 5.16878011349668E-04 9.60253431763440E-05 -2.76555431894730E-03 -1.69533875616035E-03 -4.50336600107015E-03 4.47974026480698E-04 4.47974026480698E-04 4.09224094366550E-03 -3.91003533290752E-04 -3.91003533290752E-04 5.22579905176717E-03 4.35076095626467E-03 8.08872514806790E-03 1.55767646425028E-02 -7.31626437049667E-03 -7.31626437049667E-03 -3.00278015873828E-02 8.08872514806790E-03 4.35076095626467E-03 1.55767646425028E-02 Scale of Primitive Cell (acell) [bohr] 1.46714914817017E+01 1.46714914817017E+01 3.02096381567777E+01 Real space primitive translations (rprimd) [bohr] 1.27055116231536E+01 -7.33574574085083E+00 0.00000000000000E+00 1.27055116231536E+01 7.33574574085083E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02096381567777E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63134256489538E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711687053385E+01 1.46711687053385E+01 3.02096381567777E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.91512534480010E-06 0.00000000000000E+00 5.59798761610846E-07 0.00000000000000E+00 1.60588744809058E-06 0.00000000000000E+00 5.59798761610846E-07 0.00000000000000E+00 3.48249059016823E-07 Total energy (etotal) [Ha]= -6.97161899579041E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.93343E-06 Relative =-4.20767E-08 --- Iteration: ( 32/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217538300 -6.972E+01 1.085E-06 1.035E-02 7.363E-03 7.879E-03 ETOT 2 -69.716193432170 2.411E-05 2.515E-08 1.259E-03 7.585E-03 6.946E-04 ETOT 3 -69.716191305619 2.127E-06 1.903E-07 2.901E-04 8.737E-04 2.609E-04 ETOT 4 -69.716190584390 7.212E-07 4.328E-08 9.287E-05 4.987E-04 4.359E-04 ETOT 5 -69.716190498403 8.599E-08 2.466E-08 7.501E-06 1.575E-04 5.844E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.575E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.04706240E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.38783139E-06 sigma(3 1)= 3.85102943E-07 sigma(3 3)= 8.13535480E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51583386 2 1.90945 1.58214831 3 1.90945 1.51959455 4 1.90945 1.52873866 5 1.90945 1.51959455 6 1.90945 1.52873866 7 1.90945 1.50103187 8 1.90945 1.52898976 9 1.41465 4.64042308 10 1.50737 2.69076316 11 1.41465 4.64042308 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431321167503699 Compensation charge over fine fft grid = 0.431310511957064 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09574 33.39970 0.00000 -0.00090 -0.00108 0.00000 0.00673 0.01396 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85882 0.00000 0.00000 -0.00102 0.00673 0.00000 -1.13704 -0.00002 0.00000 8.87283 0.00015 -0.00104 0.01396 0.00000 -0.00002 -1.13624 0.00000 0.00015 8.86365 Atom # 11 0.65180 -1.87967 -0.00205 0.00217 0.00103 0.01456 -0.01547 -0.00733 -1.87967 5.49144 0.00553 -0.00590 -0.00280 -0.03959 0.04227 0.02007 -0.00205 0.00553 -0.37261 0.00056 0.00110 1.31070 -0.00288 -0.00589 0.00217 -0.00590 0.00056 -0.37076 0.00021 -0.00288 1.30073 -0.00129 0.00103 -0.00280 0.00110 0.00021 -0.37006 -0.00589 -0.00129 1.29711 0.01456 -0.03959 1.31070 -0.00288 -0.00589 -2.09492 0.01435 0.03023 -0.01547 0.04227 -0.00288 1.30073 -0.00129 0.01435 -2.04379 0.00742 -0.00733 0.02007 -0.00589 -0.00129 1.29711 0.03023 0.00742 -2.02568 Augmentation waves occupancies Rhoij: Atom # 1 1.46903 -0.01094 0.00000 0.10751 -0.04455 0.00000 -0.00045 -0.00040 -0.01094 0.00016 0.00000 0.00489 -0.00031 0.00000 0.00003 0.00000 0.00000 0.00000 1.27480 0.00000 0.00000 0.00904 0.00000 0.00000 0.10751 0.00489 0.00000 0.84552 0.00797 0.00000 0.00365 0.00009 -0.04455 -0.00031 0.00000 0.00797 1.11008 0.00000 0.00011 0.00793 0.00000 0.00000 0.00904 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00293 0.02964 0.01313 0.01639 0.01084 0.01109 -0.00913 -0.00425 0.02964 0.00250 0.02959 -0.02809 -0.01350 0.00144 -0.00128 -0.00061 0.01313 0.02959 1.84564 -0.04687 -0.00165 0.05439 -0.00618 -0.00995 0.01639 -0.02809 -0.04687 1.81925 0.09552 -0.00607 0.03458 0.00163 0.01084 -0.01350 -0.00165 0.09552 1.77175 -0.01003 0.00164 0.02768 0.01109 0.00144 0.05439 -0.00607 -0.01003 0.00203 -0.00040 -0.00053 -0.00913 -0.00128 -0.00618 0.03458 0.00164 -0.00040 0.00113 0.00018 -0.00425 -0.00061 -0.00995 0.00163 0.02768 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13958091324375E+00 1.03525452789909E-16 1.30814019738193E-01 8.51582783181140E+00 -1.19794186865375E-16 -5.48036021990210E-01 1.07103355521433E+01 -3.76375492959374E+00 5.74486292290888E-01 1.49192603855537E+01 -3.61102111497091E+00 -7.06554193814924E-01 1.07103355521433E+01 3.76375492959374E+00 5.74486292290888E-01 1.49192603855537E+01 3.61102111497091E+00 -7.06554193814924E-01 1.71307670059611E+01 4.16387661504838E-16 2.23598216612627E-01 2.13571789682872E+01 -3.62679072613331E-17 -8.42346159726206E-01 1.05887885886521E+01 2.15580671432259E+00 3.75350540565989E+00 9.82585941003455E+00 3.27137896599380E-15 2.85588885018976E+00 1.05887885886521E+01 -2.15580671432259E+00 3.75350540565984E+00 Reduced coordinates (xred) 1.62906681220141E-01 1.62906681220141E-01 4.33025469823151E-03 3.35126980000358E-01 3.35126980000358E-01 -1.81412937525560E-02 6.78026396009951E-01 1.64950347829822E-01 1.90168605111361E-02 8.33251641283317E-01 3.40996306326038E-01 -2.33886216740802E-02 1.64950347829822E-01 6.78026396009951E-01 1.90168605111361E-02 3.40996306326038E-01 8.33251641283317E-01 -2.33886216740802E-02 6.74154330639673E-01 6.74154330639673E-01 7.40163195000671E-03 8.40478110916294E-01 8.40478110916294E-01 -2.78836582118019E-02 2.69765017561659E-01 5.63645147994119E-01 1.24249942400865E-01 3.86681207632228E-01 3.86681207632229E-01 9.45367028389738E-02 5.63645147994119E-01 2.69765017561659E-01 1.24249942400864E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.84382E-04 2.17974E-04 (free atoms) 8.48147322422089E-05 -4.10407481807212E-21 -6.80153743135010E-05 -2.76556920250211E-05 2.46418535010621E-21 9.67470280789978E-05 2.40423425333102E-05 -1.34328005627063E-04 -4.01230100985408E-04 9.84630573713793E-05 -1.01025001749854E-05 1.18532384758408E-04 2.40423425333102E-05 1.34328005627063E-04 -4.01230100985408E-04 9.84630573713793E-05 1.01025001749854E-05 1.18532384758408E-04 3.46545481861269E-05 -8.63799539267828E-22 -1.22323801253841E-04 6.54511242599093E-05 -6.69797432987353E-22 -7.69963282283243E-05 -1.57280586477242E-05 2.28454146913959E-04 5.84382005666408E-04 -3.70819395177155E-04 -1.46585111290079E-20 -4.32780103162149E-04 -1.57280586477242E-05 -2.28454146913959E-04 5.84382005666408E-04 Reduced forces (fred) -1.07760296914182E-03 -1.07760296914182E-03 2.05469773442671E-03 3.51375934958188E-04 3.51375934958188E-04 -2.92266125729422E-03 -1.29085246549063E-03 6.79918515359587E-04 1.21208857232573E-02 -1.32511863157111E-03 -1.17690148142469E-03 -3.58078191699303E-03 6.79918515359587E-04 -1.29085246549063E-03 1.21208857232573E-02 -1.17690148142469E-03 -1.32511863157111E-03 -3.58078191699303E-03 -4.40299026270511E-04 -4.40299026270511E-04 3.69531800478291E-03 -8.31581070547181E-04 -8.31581070547181E-04 2.32600618267140E-03 1.87569438091640E-03 -1.47603261816454E-03 -1.76537789463310E-02 4.71139943137630E-03 4.71139943137630E-03 1.30739896155466E-02 -1.47603261816454E-03 1.87569438091640E-03 -1.76537789463310E-02 Scale of Primitive Cell (acell) [bohr] 1.46713335886316E+01 1.46713335886316E+01 3.02093130437842E+01 Real space primitive translations (rprimd) [bohr] 1.27053748877550E+01 -7.33566679431579E+00 0.00000000000000E+00 1.27053748877550E+01 7.33566679431579E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02093130437842E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63116075507766E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710108157421E+01 1.46710108157421E+01 3.02093130437842E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.04706240116736E-06 0.00000000000000E+00 3.85102942723580E-07 0.00000000000000E+00 2.38783138513604E-06 0.00000000000000E+00 3.85102942723580E-07 0.00000000000000E+00 8.13535480095060E-07 Total energy (etotal) [Ha]= -6.97161904984033E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.40499E-07 Relative =-7.75285E-09 --- Iteration: ( 33/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716205685076 -6.972E+01 1.524E-07 5.523E-03 4.755E-03 5.340E-03 ETOT 2 -69.716197007808 8.677E-06 6.083E-08 2.204E-03 5.355E-03 4.365E-04 ETOT 3 -69.716192994980 4.013E-06 1.723E-07 4.694E-05 7.971E-04 7.814E-04 ETOT 4 -69.716193246184 -2.512E-07 8.716E-09 9.023E-05 3.855E-04 5.672E-04 ETOT 5 -69.716193084612 1.616E-07 4.244E-09 1.740E-05 1.426E-04 4.525E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.426E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.28487558E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.85447956E-07 sigma(3 1)= 4.48299124E-07 sigma(3 3)= -1.19636627E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51560939 2 1.90945 1.58243528 3 1.90945 1.51791172 4 1.90945 1.52867564 5 1.90945 1.51791172 6 1.90945 1.52867564 7 1.90945 1.50069066 8 1.90945 1.52863624 9 1.41465 4.64043839 10 1.50737 2.68949530 11 1.41465 4.64043839 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431121720358066 Compensation charge over fine fft grid = 0.431305424577226 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09549 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09549 33.39664 0.00000 -0.00090 -0.00108 0.00000 0.00672 0.01401 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13578 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13698 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13619 0.00000 0.00000 -1.13578 0.00000 0.00000 8.85801 0.00000 0.00000 -0.00102 0.00672 0.00000 -1.13698 -0.00002 0.00000 8.87200 0.00015 -0.00104 0.01401 0.00000 -0.00002 -1.13619 0.00000 0.00015 8.86284 Atom # 11 0.65176 -1.87956 -0.00205 0.00217 0.00103 0.01455 -0.01547 -0.00732 -1.87956 5.49107 0.00553 -0.00590 -0.00279 -0.03956 0.04227 0.02003 -0.00205 0.00553 -0.37254 0.00056 0.00110 1.31031 -0.00290 -0.00589 0.00217 -0.00590 0.00056 -0.37069 0.00021 -0.00290 1.30037 -0.00128 0.00103 -0.00279 0.00110 0.00021 -0.36999 -0.00589 -0.00128 1.29675 0.01455 -0.03956 1.31031 -0.00290 -0.00589 -2.09290 0.01442 0.03021 -0.01547 0.04227 -0.00290 1.30037 -0.00128 0.01442 -2.04190 0.00739 -0.00732 0.02003 -0.00589 -0.00128 1.29675 0.03021 0.00739 -2.02379 Augmentation waves occupancies Rhoij: Atom # 1 1.46894 -0.01094 0.00000 0.10725 -0.04511 0.00000 -0.00045 -0.00041 -0.01094 0.00015 0.00000 0.00486 -0.00039 0.00000 0.00003 0.00000 0.00000 0.00000 1.27507 0.00000 0.00000 0.00905 0.00000 0.00000 0.10725 0.00486 0.00000 0.84563 0.00805 0.00000 0.00365 0.00009 -0.04511 -0.00039 0.00000 0.00805 1.10981 0.00000 0.00011 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00282 0.02958 0.01306 0.01654 0.01085 0.01108 -0.00912 -0.00424 0.02958 0.00249 0.02959 -0.02809 -0.01349 0.00144 -0.00128 -0.00061 0.01306 0.02959 1.84523 -0.04679 -0.00145 0.05433 -0.00621 -0.00994 0.01654 -0.02809 -0.04679 1.81900 0.09541 -0.00610 0.03456 0.00164 0.01085 -0.01349 -0.00145 0.09541 1.77155 -0.01002 0.00165 0.02765 0.01108 0.00144 0.05433 -0.00610 -0.01002 0.00203 -0.00040 -0.00053 -0.00912 -0.00128 -0.00621 0.03456 0.00165 -0.00040 0.00113 0.00018 -0.00424 -0.00061 -0.00994 0.00164 0.02765 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13926313788465E+00 2.64515464001824E-16 1.30811028156452E-01 8.51574023201954E+00 1.74685690231225E-16 -5.47804554271880E-01 1.07106687777314E+01 -3.76375634088498E+00 5.73489118799007E-01 1.49198379745709E+01 -3.61112998612040E+00 -7.06267696088022E-01 1.07106687777314E+01 3.76375634088498E+00 5.73489118799007E-01 1.49198379745709E+01 3.61112998612040E+00 -7.06267696088022E-01 1.71311718564217E+01 9.52289685270913E-17 2.23787731138707E-01 2.13568016675839E+01 -3.09485474657173E-16 -8.43175414390453E-01 1.05884318322380E+01 2.15571621184866E+00 3.75481627615576E+00 9.82575485285272E+00 2.06318561366306E-15 2.85514223329179E+00 1.05884318322380E+01 -2.15571621184866E+00 3.75481627615571E+00 Reduced coordinates (xred) 1.62893411628771E-01 1.62893411628771E-01 4.33013535949769E-03 3.35121960776561E-01 3.35121960776561E-01 -1.81335465669569E-02 6.78036425476975E-01 1.64962591455320E-01 1.89837626582118E-02 8.33277883613789E-01 3.41010016269934E-01 -2.33790282608589E-02 1.64962591455320E-01 6.78036425476976E-01 1.89837626582118E-02 3.41010016269934E-01 8.33277883613789E-01 -2.33790282608589E-02 6.74167100745719E-01 6.74167100745719E-01 7.40787058463067E-03 8.40459320711278E-01 8.40459320711278E-01 -2.79109775954400E-02 2.69755881359837E-01 5.63622296106485E-01 1.24292752338538E-01 3.86675279268929E-01 3.86675279268930E-01 9.45115447451832E-02 5.63622296106485E-01 2.69755881359837E-01 1.24292752338537E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.52549E-04 1.70275E-04 (free atoms) 1.44070226812067E-04 4.40181189586892E-21 -1.67317246250466E-05 -1.63124202166204E-05 3.25400299807418E-21 -1.42585387071026E-05 4.81150610249896E-06 -1.98925822976793E-04 -4.52548745168686E-04 7.29973476207499E-05 4.32936122225210E-05 1.23179644332589E-04 4.81150610249896E-06 1.98925822976793E-04 -4.52548745168686E-04 7.29973476207499E-05 -4.32936122225211E-05 1.23179644332589E-04 1.24158461773291E-05 6.40654127431290E-21 -1.00386684464802E-04 1.52540123739149E-04 -8.95476645819373E-21 -5.44887622279880E-05 -1.52145562889602E-04 2.37846091078754E-05 3.80953359383868E-04 -1.44040358179218E-04 -3.37042455718536E-21 8.26971929293969E-05 -1.52145562889602E-04 -2.37846091078754E-05 3.80953359383868E-04 Reduced forces (fred) -1.83047482751764E-03 -1.83047482751764E-03 5.05456277765614E-04 2.07256386299466E-04 2.07256386299466E-04 4.30742679716375E-04 -1.52039267423887E-03 1.39812812315212E-03 1.36712508343608E-02 -6.09874014315503E-04 -1.24505202074431E-03 -3.72118989023043E-03 1.39812812315212E-03 -1.52039267423887E-03 1.36712508343608E-02 -1.24505202074431E-03 -6.09874014315503E-04 -3.72118989023043E-03 -1.57748720140340E-04 -1.57748720140340E-04 3.03262700073687E-03 -1.93808854799103E-03 -1.93808854799103E-03 1.64607579631007E-03 2.10755226658694E-03 1.75859869534925E-03 -1.15083932679738E-02 1.83009533355993E-03 1.83009533355993E-03 -2.49823710684227E-03 1.75859869534925E-03 2.10755226658694E-03 -1.15083932679738E-02 Scale of Primitive Cell (acell) [bohr] 1.46714024037567E+01 1.46714024037567E+01 3.02094547389916E+01 Real space primitive translations (rprimd) [bohr] 1.27054344816533E+01 -7.33570120187833E+00 0.00000000000000E+00 1.27054344816533E+01 7.33570120187833E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094547389916E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63123999344687E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710796293532E+01 1.46710796293532E+01 3.02094547389916E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.28487558222030E-06 0.00000000000000E+00 4.48299124221887E-07 0.00000000000000E+00 -1.85447955977324E-07 0.00000000000000E+00 4.48299124221887E-07 0.00000000000000E+00 -1.19636626542755E-06 Total energy (etotal) [Ha]= -6.97161930846119E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.58621E-06 Relative =-3.70962E-08 --- Iteration: ( 34/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716380636865 -6.972E+01 3.019E-06 9.504E-02 1.867E-02 1.905E-02 ETOT 2 -69.716235786766 1.449E-04 1.589E-06 3.148E-02 2.155E-02 2.658E-03 ETOT 3 -69.716178761494 5.703E-05 2.933E-06 9.824E-04 3.285E-03 1.400E-03 ETOT 4 -69.716183460165 -4.699E-06 2.059E-07 1.544E-03 1.632E-03 2.073E-03 ETOT 5 -69.716181108149 2.352E-06 1.435E-07 2.694E-04 5.274E-04 2.372E-03 ETOT 6 -69.716181129422 -2.127E-08 4.619E-07 4.868E-05 3.900E-04 2.258E-03 ETOT 7 -69.716181217067 -8.765E-08 6.141E-08 8.191E-05 1.189E-04 2.343E-03 At SCF step 7, forces are converged : for the second time, max diff in force= 1.189E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44736521E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.20857257E-06 sigma(3 1)= 6.42620591E-07 sigma(3 3)= -2.44660705E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51658944 2 1.90945 1.58373577 3 1.90945 1.51565741 4 1.90945 1.52935693 5 1.90945 1.51565741 6 1.90945 1.52935693 7 1.90945 1.50197641 8 1.90945 1.52646261 9 1.41465 4.64058633 10 1.50737 2.68406230 11 1.41465 4.64058633 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430127627511756 Compensation charge over fine fft grid = 0.429502782188834 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09560 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00103 -4.09560 33.39787 0.00000 -0.00090 -0.00107 0.00000 0.00674 0.01389 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00107 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85836 0.00000 0.00000 -0.00102 0.00674 0.00000 -1.13701 -0.00002 0.00000 8.87235 0.00015 -0.00103 0.01389 0.00000 -0.00002 -1.13621 0.00000 0.00015 8.86322 Atom # 11 0.65167 -1.87924 -0.00204 0.00217 0.00102 0.01452 -0.01545 -0.00729 -1.87924 5.49003 0.00551 -0.00590 -0.00278 -0.03948 0.04223 0.01996 -0.00204 0.00551 -0.37231 0.00057 0.00110 1.30907 -0.00296 -0.00587 0.00217 -0.00590 0.00057 -0.37048 0.00020 -0.00296 1.29923 -0.00126 0.00102 -0.00278 0.00110 0.00020 -0.36978 -0.00587 -0.00126 1.29561 0.01452 -0.03948 1.30907 -0.00296 -0.00587 -2.08645 0.01476 0.03015 -0.01545 0.04223 -0.00296 1.29923 -0.00126 0.01476 -2.03592 0.00728 -0.00729 0.01996 -0.00587 -0.00126 1.29561 0.03015 0.00728 -2.01786 Augmentation waves occupancies Rhoij: Atom # 1 1.46882 -0.01093 0.00000 0.10687 -0.04536 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00483 -0.00038 0.00000 0.00003 0.00000 0.00000 0.00000 1.27629 0.00000 0.00000 0.00907 0.00000 0.00000 0.10687 0.00483 0.00000 0.84639 0.00822 0.00000 0.00365 0.00009 -0.04536 -0.00038 0.00000 0.00822 1.10972 0.00000 0.00011 0.00793 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00264 0.02944 0.01304 0.01734 0.01099 0.01105 -0.00907 -0.00422 0.02944 0.00248 0.02954 -0.02813 -0.01347 0.00144 -0.00128 -0.00061 0.01304 0.02954 1.84324 -0.04712 -0.00090 0.05412 -0.00636 -0.00992 0.01734 -0.02813 -0.04712 1.81640 0.09517 -0.00625 0.03453 0.00168 0.01099 -0.01347 -0.00090 0.09517 1.76965 -0.00999 0.00169 0.02761 0.01105 0.00144 0.05412 -0.00625 -0.00999 0.00202 -0.00040 -0.00053 -0.00907 -0.00128 -0.00636 0.03453 0.00169 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00992 0.00168 0.02761 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13729443352406E+00 1.35458395078035E-16 1.31318810565181E-01 8.51427049613189E+00 1.93250553323029E-16 -5.47241419537382E-01 1.07117632613854E+01 -3.76453584919318E+00 5.68036590489954E-01 1.49225881248726E+01 -3.61066003818357E+00 -7.03764018131205E-01 1.07117632613854E+01 3.76453584919318E+00 5.68036590489954E-01 1.49225881248726E+01 3.61066003818357E+00 -7.03764018131205E-01 1.71342037827090E+01 -1.82437772427444E-16 2.26081481003675E-01 2.13567796178041E+01 -2.30259793932109E-16 -8.49123666599199E-01 1.05865618741304E+01 2.15443000732586E+00 3.76055845415739E+00 9.82471151119961E+00 -1.84087969465423E-15 2.85230746587938E+00 1.05865618741304E+01 -2.15443000732586E+00 3.76055845415734E+00 Reduced coordinates (xred) 1.62812913195274E-01 1.62812913195274E-01 4.34686336017939E-03 3.35057899668756E-01 3.35057899668756E-01 -1.81145691582310E-02 6.78120034967943E-01 1.64949468576552E-01 1.88029226872750E-02 8.33338603741452E-01 3.41143939892378E-01 -2.32957183472867E-02 1.64949468576552E-01 6.78120034967943E-01 1.88029226872750E-02 3.41143939892378E-01 8.33338603741452E-01 -2.32957183472867E-02 6.74273895166836E-01 6.74273895166836E-01 7.48365981964310E-03 8.40442845418275E-01 8.40442845418275E-01 -2.81073559737215E-02 2.69764950199176E-01 5.63450576103621E-01 1.24480519491728E-01 3.86627040483329E-01 3.86627040483328E-01 9.44159542873948E-02 5.63450576103621E-01 2.69764950199176E-01 1.24480519491727E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.34304E-03 6.42457E-04 (free atoms) 4.41895647744871E-04 -1.42796471419724E-20 5.00147436315146E-05 1.58304728940506E-04 -1.47929471473072E-20 -1.79726644165687E-04 -1.49331053187879E-04 2.70557301225648E-04 5.21691781263127E-04 -4.23270223020706E-05 1.72550494000174E-04 2.89954689424918E-05 -1.49331053187879E-04 -2.70557301225648E-04 5.21691781263127E-04 -4.23270223020706E-05 -1.72550494000174E-04 2.89954689424918E-05 -4.97821474437098E-05 -6.18328517581784E-21 -1.35486976131180E-04 3.14296906954517E-04 -3.05094922224601E-20 -6.54512388493446E-05 -7.36904477880055E-04 -1.28675053378151E-04 -1.55688035845660E-03 9.92409970543825E-04 -1.02050293532835E-20 2.34303633201667E-03 -7.36904477880055E-04 1.28675053378151E-04 -1.55688035845660E-03 Reduced forces (fred) -5.61458046457468E-03 -5.61458046457468E-03 -1.51094619273745E-03 -2.01136771338448E-03 -2.01136771338448E-03 5.42954475057057E-03 3.88211552416953E-03 -8.74132307126881E-05 -1.57603169275321E-02 1.80359556818885E-03 -7.28009176905679E-04 -8.75953573371705E-04 -8.74132307126881E-05 3.88211552416953E-03 -1.57603169275321E-02 -7.28009176905679E-04 1.80359556818885E-03 -8.75953573371705E-04 6.32515558703584E-04 6.32515558703584E-04 4.09306368256430E-03 -3.99335291684497E-03 -3.99335291684497E-03 1.97728295636116E-03 8.41892616117993E-03 1.03068047070802E-02 4.70333801466390E-02 -1.26092340168996E-02 -1.26092340168996E-02 -7.07831644882290E-02 1.03068047070802E-02 8.41892616117993E-03 4.70333801466390E-02 Scale of Primitive Cell (acell) [bohr] 1.46716748611104E+01 1.46716748611104E+01 3.02100157479442E+01 Real space primitive translations (rprimd) [bohr] 1.27056704297216E+01 -7.33583743055520E+00 0.00000000000000E+00 1.27056704297216E+01 7.33583743055520E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02100157479442E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63155372648970E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713520807128E+01 1.46713520807128E+01 3.02100157479442E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.44736520763883E-07 0.00000000000000E+00 6.42620591320640E-07 0.00000000000000E+00 -2.20857257114823E-06 0.00000000000000E+00 6.42620591320640E-07 0.00000000000000E+00 -2.44660705160454E-06 Total energy (etotal) [Ha]= -6.97161812170669E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.18675E-05 Relative = 1.70227E-07 --- Iteration: ( 35/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716262910422 -6.972E+01 1.656E-06 2.174E-02 1.103E-02 1.259E-02 ETOT 2 -69.716200644325 6.227E-05 4.446E-08 2.166E-03 1.082E-02 2.380E-03 ETOT 3 -69.716195780126 4.864E-06 3.673E-07 5.067E-04 1.064E-03 1.423E-03 ETOT 4 -69.716194217912 1.562E-06 8.449E-08 1.331E-04 6.794E-04 8.196E-04 ETOT 5 -69.716194009536 2.084E-07 5.495E-08 1.475E-05 2.267E-04 7.505E-04 ETOT 6 -69.716193880253 1.293E-07 2.629E-08 1.542E-05 5.868E-05 7.743E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 5.868E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.72926953E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.32811259E-06 sigma(3 1)= 4.83971044E-07 sigma(3 3)= 2.01385632E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51631709 2 1.90945 1.58298498 3 1.90945 1.51717865 4 1.90945 1.52933014 5 1.90945 1.51717865 6 1.90945 1.52933014 7 1.90945 1.50174269 8 1.90945 1.52730401 9 1.41465 4.64127156 10 1.50737 2.68475858 11 1.41465 4.64127156 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430737788749860 Compensation charge over fine fft grid = 0.430911819350872 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09588 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09588 33.40143 0.00000 -0.00090 -0.00108 0.00000 0.00675 0.01398 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13628 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85930 0.00000 0.00000 -0.00102 0.00675 0.00000 -1.13707 -0.00002 0.00000 8.87331 0.00016 -0.00104 0.01398 0.00000 -0.00002 -1.13628 0.00000 0.00016 8.86414 Atom # 11 0.65178 -1.87963 -0.00205 0.00217 0.00102 0.01455 -0.01547 -0.00731 -1.87963 5.49131 0.00553 -0.00590 -0.00279 -0.03956 0.04228 0.02001 -0.00205 0.00553 -0.37256 0.00056 0.00110 1.31041 -0.00291 -0.00588 0.00217 -0.00590 0.00056 -0.37071 0.00021 -0.00291 1.30049 -0.00128 0.00102 -0.00279 0.00110 0.00021 -0.37002 -0.00588 -0.00128 1.29687 0.01455 -0.03956 1.31041 -0.00291 -0.00588 -2.09345 0.01450 0.03018 -0.01547 0.04228 -0.00291 1.30049 -0.00128 0.01450 -2.04256 0.00738 -0.00731 0.02001 -0.00588 -0.00128 1.29687 0.03018 0.00738 -2.02446 Augmentation waves occupancies Rhoij: Atom # 1 1.46895 -0.01093 0.00000 0.10706 -0.04566 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00483 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27562 0.00000 0.00000 0.00906 0.00000 0.00000 0.10706 0.00483 0.00000 0.84621 0.00806 0.00000 0.00365 0.00009 -0.04566 -0.00048 0.00000 0.00806 1.11005 0.00000 0.00011 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00280 0.02953 0.01307 0.01675 0.01089 0.01108 -0.00911 -0.00423 0.02953 0.00249 0.02959 -0.02811 -0.01348 0.00144 -0.00128 -0.00061 0.01307 0.02959 1.84472 -0.04696 -0.00137 0.05427 -0.00625 -0.00993 0.01675 -0.02811 -0.04696 1.81819 0.09539 -0.00614 0.03454 0.00164 0.01089 -0.01348 -0.00137 0.09539 1.77099 -0.01001 0.00166 0.02763 0.01108 0.00144 0.05427 -0.00614 -0.01001 0.00202 -0.00040 -0.00053 -0.00911 -0.00128 -0.00625 0.03454 0.00166 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00993 0.00164 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13833623323077E+00 1.07177718397185E-16 1.30765254175017E-01 8.51472410728268E+00 -1.62464606394120E-16 -5.47264628320796E-01 1.07108755865270E+01 -3.76374533278193E+00 5.71429332317128E-01 1.49210096711682E+01 -3.61055173600003E+00 -7.04437547165737E-01 1.07108755865270E+01 3.76374533278193E+00 5.71429332317128E-01 1.49210096711682E+01 3.61055173600003E+00 -7.04437547165737E-01 1.71328185847235E+01 2.36654913224281E-16 2.24669443914447E-01 2.13572336724497E+01 -3.28206653380966E-16 -8.46196182857447E-01 1.05874381469489E+01 2.15548575757060E+00 3.75619091641958E+00 9.82541345361580E+00 2.40701407603099E-17 2.85453544259298E+00 1.05874381469489E+01 -2.15548575757060E+00 3.75619091641953E+00 Reduced coordinates (xred) 1.62856246492284E-01 1.62856246492284E-01 4.32860184098346E-03 3.35080556503466E-01 3.35080556503466E-01 -1.81155972402577E-02 6.78040947505695E-01 1.64970782986700E-01 1.89154991933052E-02 8.33281057753995E-01 3.41094097850243E-01 -2.33183476968460E-02 1.64970782986700E-01 6.78040947505695E-01 1.89154991933052E-02 3.41094097850243E-01 8.33281057753995E-01 -2.33183476968460E-02 6.74229054695019E-01 6.74229054695019E-01 7.43702579615838E-03 8.40472768603050E-01 8.40472768603050E-01 -2.80108533268903E-02 2.69731344119766E-01 5.63565101314404E-01 1.24337730373988E-01 3.86660209588975E-01 3.86660209588975E-01 9.44910591878101E-02 5.63565101314404E-01 2.69731344119766E-01 1.24337730373986E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.74311E-04 1.80093E-04 (free atoms) 2.47565391939450E-04 -1.38124920762261E-20 8.67092577578602E-07 5.56326944192745E-05 -2.57609856057460E-21 -4.53326958139815E-05 -5.88760355550892E-05 -8.55290262964555E-05 -5.23086386905494E-05 2.35422275658390E-06 6.03331608873038E-05 6.03934851476293E-05 -5.88760355550892E-05 8.55290262964555E-05 -5.23086386905494E-05 2.35422275658391E-06 -6.03331608873038E-05 6.03934851476293E-05 1.10176535524236E-05 2.13247784570271E-21 -1.11560198779992E-04 2.17176348608848E-04 -1.24599954632479E-20 -5.64311508077899E-05 -2.46716981864381E-04 5.16664631456563E-05 -2.89011715148285E-04 7.50855008057768E-05 3.79835550043239E-21 7.74310690206594E-04 -2.46716981864381E-04 -5.16664631456563E-05 -2.89011715148285E-04 Reduced forces (fred) -3.14543916375213E-03 -3.14543916375213E-03 -2.61945047074542E-05 -7.06840541969775E-04 -7.06840541969775E-04 1.36948181152350E-03 1.20630741221929E-04 1.37546680771766E-03 1.58022213296585E-03 4.12676362329032E-04 -4.72499461193890E-04 -1.82446196854422E-03 1.37546680771766E-03 1.20630741221929E-04 1.58022213296585E-03 -4.72499461193890E-04 4.12676362329032E-04 -1.82446196854422E-03 -1.39984667101297E-04 -1.39984667101297E-04 3.37018702232186E-03 -2.75933153258365E-03 -2.75933153258365E-03 1.70476150264095E-03 3.51367103753035E-03 2.75564836159432E-03 8.73092323555830E-03 -9.53997943792552E-04 -9.53997943792552E-04 -2.33916026317387E-02 2.75564836159432E-03 3.51367103753035E-03 8.73092323555830E-03 Scale of Primitive Cell (acell) [bohr] 1.46714644236250E+01 1.46714644236250E+01 3.02095824422850E+01 Real space primitive translations (rprimd) [bohr] 1.27054881908593E+01 -7.33573221181251E+00 0.00000000000000E+00 1.27054881908593E+01 7.33573221181251E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095824422850E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63131140793676E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711416478571E+01 1.46711416478571E+01 3.02095824422850E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.72926952956179E-06 0.00000000000000E+00 4.83971043675732E-07 0.00000000000000E+00 3.32811258788192E-06 0.00000000000000E+00 4.83971043675732E-07 0.00000000000000E+00 2.01385632426102E-06 Total energy (etotal) [Ha]= -6.97161938802534E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.26632E-05 Relative =-1.81639E-07 --- Iteration: ( 36/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716199133056 -6.972E+01 1.011E-07 1.525E-03 2.562E-03 2.851E-03 ETOT 2 -69.716195442934 3.690E-06 9.099E-09 1.725E-04 2.761E-03 4.872E-04 ETOT 3 -69.716195168980 2.740E-07 2.998E-08 4.094E-05 3.993E-04 2.908E-04 ETOT 4 -69.716195093942 7.504E-08 8.250E-09 1.272E-05 1.681E-04 1.824E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.681E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.26779408E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.65537551E-07 sigma(3 1)= 4.24399161E-07 sigma(3 3)= -4.28189354E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51650950 2 1.90945 1.58287380 3 1.90945 1.51774278 4 1.90945 1.52903845 5 1.90945 1.51774278 6 1.90945 1.52903845 7 1.90945 1.50151464 8 1.90945 1.52791603 9 1.41465 4.64020280 10 1.50737 2.68894729 11 1.41465 4.64020280 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431163048724718 Compensation charge over fine fft grid = 0.430977101382263 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09566 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09566 33.39872 0.00000 -0.00090 -0.00108 0.00000 0.00671 0.01401 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85858 0.00000 0.00000 -0.00102 0.00671 0.00000 -1.13702 -0.00002 0.00000 8.87258 0.00015 -0.00104 0.01401 0.00000 -0.00002 -1.13623 0.00000 0.00015 8.86342 Atom # 11 0.65176 -1.87954 -0.00205 0.00217 0.00102 0.01456 -0.01546 -0.00731 -1.87954 5.49102 0.00553 -0.00590 -0.00279 -0.03960 0.04224 0.02002 -0.00205 0.00553 -0.37253 0.00056 0.00110 1.31024 -0.00290 -0.00588 0.00217 -0.00590 0.00056 -0.37068 0.00021 -0.00290 1.30029 -0.00129 0.00102 -0.00279 0.00110 0.00021 -0.36998 -0.00588 -0.00129 1.29667 0.01456 -0.03960 1.31024 -0.00290 -0.00588 -2.09253 0.01444 0.03020 -0.01546 0.04224 -0.00290 1.30029 -0.00129 0.01444 -2.04148 0.00742 -0.00731 0.02002 -0.00588 -0.00129 1.29667 0.03020 0.00742 -2.02339 Augmentation waves occupancies Rhoij: Atom # 1 1.46888 -0.01093 0.00000 0.10704 -0.04575 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00484 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27541 0.00000 0.00000 0.00905 0.00000 0.00000 0.10704 0.00484 0.00000 0.84611 0.00801 0.00000 0.00365 0.00009 -0.04575 -0.00051 0.00000 0.00801 1.11024 0.00000 0.00011 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00287 0.02960 0.01308 0.01662 0.01085 0.01108 -0.00911 -0.00423 0.02960 0.00249 0.02960 -0.02807 -0.01347 0.00144 -0.00128 -0.00061 0.01308 0.02960 1.84505 -0.04697 -0.00149 0.05434 -0.00622 -0.00994 0.01662 -0.02807 -0.04697 1.81860 0.09549 -0.00611 0.03456 0.00163 0.01085 -0.01347 -0.00149 0.09549 1.77123 -0.01001 0.00165 0.02766 0.01108 0.00144 0.05434 -0.00611 -0.01001 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00622 0.03456 0.00165 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00994 0.00163 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13873779109317E+00 2.06251182038458E-16 1.30483901020251E-01 8.51473687663552E+00 -1.31083250267656E-16 -5.47085244486920E-01 1.07106672851895E+01 -3.76366112169963E+00 5.71989329646653E-01 1.49207636338496E+01 -3.61046062299562E+00 -7.04315634927234E-01 1.07106672851895E+01 3.76366112169963E+00 5.71989329646653E-01 1.49207636338496E+01 3.61046062299562E+00 -7.04315634927234E-01 1.71326375898029E+01 -2.63512314790390E-17 2.24125307160120E-01 2.13575262074483E+01 3.63971361222742E-16 -8.45739176935835E-01 1.05873869186941E+01 2.15593539819851E+00 3.75509966745371E+00 9.82546556845770E+00 -4.23184424273671E-17 2.85551379584207E+00 1.05873869186941E+01 -2.15593539819851E+00 3.75509966745366E+00 Reduced coordinates (xred) 1.62872577849151E-01 1.62872577849151E-01 4.31930249056593E-03 3.35082146974707E-01 3.35082146974707E-01 -1.81097180616748E-02 6.78029211872990E-01 1.64968861103561E-01 1.89340977454107E-02 8.33267870697793E-01 3.41091733214717E-01 -2.33143878463105E-02 1.64968861103561E-01 6.78029211872990E-01 1.89340977454107E-02 3.41091733214717E-01 8.33267870697793E-01 -2.33143878463105E-02 6.74224121086304E-01 6.74224121086304E-01 7.41903782647729E-03 8.40487009680579E-01 8.40487009680579E-01 -2.79958163784602E-02 2.69699556511518E-01 5.63595562519743E-01 1.24302011352641E-01 3.86663515902536E-01 3.86663515902536E-01 9.45237516183073E-02 5.63595562519743E-01 2.69699556511518E-01 1.24302011352639E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82430E-04 9.08804E-05 (free atoms) 1.81730132148646E-04 -6.03975152717875E-21 -1.48210135045996E-05 7.43357403550719E-05 8.47450493924167E-22 -1.81240892220582E-05 -4.19817199962840E-05 -6.12936835630324E-05 -1.61562287945665E-04 7.19808033119559E-06 2.26002878710648E-05 6.17570797331777E-05 -4.19817199962840E-05 6.12936835630325E-05 -1.61562287945665E-04 7.19808033119559E-06 -2.26002878710649E-05 6.17570797331777E-05 3.90136091193628E-05 -2.68805467903668E-21 -1.06079658767279E-04 1.82430184556625E-04 -8.11202554863974E-22 -6.25017081615770E-05 -1.40211276835926E-04 3.36664692167520E-05 1.32247333619988E-04 -1.27519833177676E-04 3.02787692842975E-21 1.36642218840512E-04 -1.40211276835926E-04 -3.36664692167520E-05 1.32247333619988E-04 Reduced forces (fred) -2.30896255108262E-03 -2.30896255108262E-03 4.47735175616420E-04 -9.44468804691512E-04 -9.44468804691512E-04 5.47519389831709E-04 8.37639267818521E-05 9.83029104790578E-04 4.88071341031391E-03 7.43342937348348E-05 -2.57243949144326E-04 -1.86564953410982E-03 9.83029104790578E-04 8.37639267818520E-05 4.88071341031391E-03 -2.57243949144326E-04 7.43342937348349E-05 -1.86564953410982E-03 -4.95685340532866E-04 -4.95685340532866E-04 3.20461179208544E-03 -2.31785702980614E-03 -2.31785702980614E-03 1.88814437496904E-03 2.02841433879818E-03 1.53447953714780E-03 -3.99512375619742E-03 1.62019647400422E-03 1.62019647400422E-03 -4.12789097251596E-03 1.53447953714780E-03 2.02841433879818E-03 -3.99512375619742E-03 Scale of Primitive Cell (acell) [bohr] 1.46714167877339E+01 1.46714167877339E+01 3.02094843566176E+01 Real space primitive translations (rprimd) [bohr] 1.27054469381776E+01 -7.33570839386697E+00 0.00000000000000E+00 1.27054469381776E+01 7.33570839386697E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094843566176E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63125655622089E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710940130140E+01 1.46710940130140E+01 3.02094843566176E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.26779407627538E-06 0.00000000000000E+00 4.24399160689022E-07 0.00000000000000E+00 7.65537550619493E-07 0.00000000000000E+00 4.24399160689022E-07 0.00000000000000E+00 -4.28189354056730E-07 Total energy (etotal) [Ha]= -6.97161950939415E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.21369E-06 Relative =-1.74090E-08 --- Iteration: ( 37/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716196785031 -6.972E+01 2.423E-08 6.213E-04 1.063E-03 1.195E-03 ETOT 2 -69.716196254930 5.301E-07 1.120E-08 3.477E-04 1.335E-03 3.115E-04 ETOT 3 -69.716195650935 6.040E-07 2.435E-08 8.159E-06 4.157E-04 2.755E-04 ETOT 4 -69.716195718159 -6.722E-08 3.024E-09 8.942E-06 1.233E-04 2.764E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.233E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.04198406E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.30058395E-07 sigma(3 1)= 4.21475518E-07 sigma(3 3)= -4.37580865E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51650961 2 1.90945 1.58327520 3 1.90945 1.51711457 4 1.90945 1.52942045 5 1.90945 1.51711457 6 1.90945 1.52942045 7 1.90945 1.50171969 8 1.90945 1.52659445 9 1.41465 4.64063649 10 1.50737 2.68955459 11 1.41465 4.64063649 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431009389578366 Compensation charge over fine fft grid = 0.431109624134357 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09561 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09561 33.39800 0.00000 -0.00090 -0.00108 0.00000 0.00671 0.01400 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85839 0.00000 0.00000 -0.00102 0.00671 0.00000 -1.13701 -0.00002 0.00000 8.87239 0.00016 -0.00104 0.01400 0.00000 -0.00002 -1.13621 0.00000 0.00016 8.86324 Atom # 11 0.65176 -1.87957 -0.00205 0.00217 0.00102 0.01457 -0.01546 -0.00730 -1.87957 5.49110 0.00553 -0.00590 -0.00279 -0.03961 0.04223 0.02000 -0.00205 0.00553 -0.37254 0.00056 0.00110 1.31030 -0.00290 -0.00588 0.00217 -0.00590 0.00056 -0.37069 0.00021 -0.00290 1.30036 -0.00129 0.00102 -0.00279 0.00110 0.00021 -0.36999 -0.00588 -0.00129 1.29674 0.01457 -0.03961 1.31030 -0.00290 -0.00588 -2.09288 0.01444 0.03019 -0.01546 0.04223 -0.00290 1.30036 -0.00129 0.01444 -2.04183 0.00742 -0.00730 0.02000 -0.00588 -0.00129 1.29674 0.03019 0.00742 -2.02375 Augmentation waves occupancies Rhoij: Atom # 1 1.46877 -0.01093 0.00000 0.10697 -0.04582 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00483 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27546 0.00000 0.00000 0.00906 0.00000 0.00000 0.10697 0.00483 0.00000 0.84620 0.00800 0.00000 0.00365 0.00009 -0.04582 -0.00052 0.00000 0.00800 1.11025 0.00000 0.00011 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00281 0.02957 0.01307 0.01661 0.01083 0.01109 -0.00911 -0.00423 0.02957 0.00249 0.02962 -0.02807 -0.01346 0.00144 -0.00128 -0.00061 0.01307 0.02962 1.84510 -0.04698 -0.00147 0.05433 -0.00622 -0.00993 0.01661 -0.02807 -0.04698 1.81866 0.09548 -0.00611 0.03454 0.00163 0.01083 -0.01346 -0.00147 0.09548 1.77131 -0.01001 0.00164 0.02764 0.01109 0.00144 0.05433 -0.00611 -0.01001 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00622 0.03454 0.00164 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00993 0.00163 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13868667295405E+00 3.00742764014539E-16 1.30388028079809E-01 8.51452453385272E+00 1.95611265659756E-16 -5.46918829632610E-01 1.07106325387680E+01 -3.76356212328733E+00 5.71509184240507E-01 1.49210426035927E+01 -3.61025307336952E+00 -7.03721152027679E-01 1.07106325387680E+01 3.76356212328733E+00 5.71509184240507E-01 1.49210426035927E+01 3.61025307336952E+00 -7.03721152027679E-01 1.71331117135236E+01 3.06042895195518E-16 2.24181694598900E-01 2.13578260704156E+01 -1.78246399835482E-16 -8.46616388245965E-01 1.05869587522332E+01 2.15604167429608E+00 3.75525866751804E+00 9.82534617966014E+00 -1.38413385101777E-15 2.85571898219501E+00 1.05869587522332E+01 -2.15604167429608E+00 3.75525866751799E+00 Reduced coordinates (xred) 1.62870537801011E-01 1.62870537801011E-01 4.31612813433125E-03 3.35073732208549E-01 3.35073732208549E-01 -1.81042062107722E-02 6.78020978615385E-01 1.64974212674624E-01 1.89182005852508E-02 8.33264557295933E-01 3.41116798644862E-01 -2.32947051023084E-02 1.64974212674624E-01 6.78020978615385E-01 1.89182005852508E-02 3.41116798644862E-01 8.33264557295933E-01 -2.32947051023084E-02 6.74242661862258E-01 6.74242661862258E-01 7.42090308067327E-03 8.40498663762381E-01 8.40498663762381E-01 -2.80248491069876E-02 2.69675416039279E-01 5.63585858326578E-01 1.24307252937709E-01 3.86658750182736E-01 3.86658750182735E-01 9.45305272601506E-02 5.63585858326578E-01 2.69675416039279E-01 1.24307252937707E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.76397E-04 1.24025E-04 (free atoms) 1.78370368064478E-04 -2.30731147925975E-21 1.43292325916764E-06 8.91458167377832E-05 -2.42173822809561E-22 -3.78219115335808E-05 -3.40133189962392E-05 -1.28740442384441E-04 -2.76214108210776E-04 -7.42373660326620E-06 1.73078539972262E-05 6.28804685524152E-05 -3.40133189962392E-05 1.28740442384441E-04 -2.76214108210776E-04 -7.42373660326620E-06 -1.73078539972262E-05 6.28804685524152E-05 5.09712792329262E-05 -4.88757496886646E-21 -9.57435917272102E-05 1.84458481773977E-04 2.71120646845431E-21 -4.88961887146196E-05 -1.09514155893863E-04 2.60966325041228E-05 2.76397412581537E-04 -2.01043522822427E-04 -5.04368774057176E-21 5.49012228698909E-05 -1.09514155893863E-04 -2.60966325041228E-05 2.76397412581537E-04 Reduced forces (fred) -2.26627564176245E-03 -2.26627564176245E-03 -4.32878803264516E-05 -1.13263764172324E-03 -1.13263764172324E-03 1.14258064394483E-03 -5.12248013408393E-04 1.37655700343984E-03 8.34428723534789E-03 2.21287299909960E-04 -3.26434840407140E-05 -1.89958686213894E-03 1.37655700343984E-03 -5.12248013408393E-04 8.34428723534789E-03 -3.26434840407140E-05 2.21287299909960E-04 -1.89958686213894E-03 -6.47612996533685E-04 -6.47612996533684E-04 2.89236504062305E-03 -2.34362786093335E-03 -2.34362786093335E-03 1.47712890551274E-03 1.58286385866909E-03 1.19998921971578E-03 -8.34982476683399E-03 2.55434825666716E-03 2.55434825666716E-03 -1.65853792250409E-03 1.19998921971578E-03 1.58286385866909E-03 -8.34982476683399E-03 Scale of Primitive Cell (acell) [bohr] 1.46714193447304E+01 1.46714193447304E+01 3.02094896216541E+01 Real space primitive translations (rprimd) [bohr] 1.27054491525365E+01 -7.33570967236520E+00 0.00000000000000E+00 1.27054491525365E+01 7.33570967236520E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094896216541E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63125950053891E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710965699542E+01 1.46710965699542E+01 3.02094896216541E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.04198406364267E-06 0.00000000000000E+00 4.21475517601565E-07 0.00000000000000E+00 6.30058394791754E-07 0.00000000000000E+00 4.21475517601565E-07 0.00000000000000E+00 -4.37580865184154E-07 Total energy (etotal) [Ha]= -6.97161957181593E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.24218E-07 Relative =-8.95370E-09 --- Iteration: ( 38/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716198172085 -6.972E+01 2.240E-06 1.466E-02 5.327E-03 5.437E-03 ETOT 2 -69.716195208012 2.964E-06 5.172E-08 2.323E-03 4.316E-03 1.210E-03 ETOT 3 -69.716193603207 1.605E-06 3.210E-07 4.037E-04 2.155E-03 1.393E-03 ETOT 4 -69.716193585639 1.757E-08 9.627E-08 1.687E-04 7.577E-04 1.029E-03 ETOT 5 -69.716193513957 7.168E-08 1.473E-08 2.096E-05 2.321E-04 9.409E-04 ETOT 6 -69.716193533043 -1.909E-08 1.391E-08 1.882E-06 1.037E-04 9.203E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.037E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.37700141E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.09298857E-06 sigma(3 1)= 2.28101792E-07 sigma(3 3)= -3.52222318E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51526862 2 1.90945 1.58457617 3 1.90945 1.51714298 4 1.90945 1.52915375 5 1.90945 1.51714298 6 1.90945 1.52915375 7 1.90945 1.50502776 8 1.90945 1.52562617 9 1.41465 4.64227405 10 1.50737 2.68802902 11 1.41465 4.64227405 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431258278130113 Compensation charge over fine fft grid = 0.431224554423572 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00102 -4.09569 33.39900 0.00000 -0.00088 -0.00106 0.00000 0.00651 0.01376 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00106 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85871 0.00000 0.00000 -0.00100 0.00651 0.00000 -1.13704 -0.00002 0.00000 8.87273 0.00017 -0.00102 0.01376 0.00000 -0.00002 -1.13625 0.00000 0.00017 8.86360 Atom # 11 0.65177 -1.87959 -0.00206 0.00217 0.00102 0.01463 -0.01543 -0.00728 -1.87959 5.49116 0.00556 -0.00589 -0.00278 -0.03979 0.04217 0.01992 -0.00206 0.00556 -0.37257 0.00056 0.00110 1.31045 -0.00289 -0.00587 0.00217 -0.00589 0.00056 -0.37070 0.00021 -0.00289 1.30043 -0.00132 0.00102 -0.00278 0.00110 0.00021 -0.37001 -0.00587 -0.00132 1.29682 0.01463 -0.03979 1.31045 -0.00289 -0.00587 -2.09362 0.01436 0.03013 -0.01543 0.04217 -0.00289 1.30043 -0.00132 0.01436 -2.04220 0.00759 -0.00728 0.01992 -0.00587 -0.00132 1.29682 0.03013 0.00759 -2.02417 Augmentation waves occupancies Rhoij: Atom # 1 1.46768 -0.01094 0.00000 0.10672 -0.04537 0.00000 -0.00044 -0.00040 -0.01094 0.00016 0.00000 0.00487 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27621 0.00000 0.00000 0.00908 0.00000 0.00000 0.10672 0.00487 0.00000 0.84788 0.00775 0.00000 0.00365 0.00008 -0.04537 -0.00049 0.00000 0.00775 1.11134 0.00000 0.00010 0.00795 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00040 -0.00000 0.00000 0.00008 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00284 0.02961 0.01303 0.01645 0.01068 0.01113 -0.00910 -0.00422 0.02961 0.00249 0.02975 -0.02800 -0.01340 0.00145 -0.00128 -0.00061 0.01303 0.02975 1.84545 -0.04730 -0.00175 0.05444 -0.00619 -0.00991 0.01645 -0.02800 -0.04730 1.81892 0.09580 -0.00608 0.03452 0.00158 0.01068 -0.01340 -0.00175 0.09580 1.77139 -0.00998 0.00159 0.02763 0.01113 0.00145 0.05444 -0.00608 -0.00998 0.00203 -0.00040 -0.00053 -0.00910 -0.00128 -0.00619 0.03452 0.00159 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00991 0.00158 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13723378340791E+00 1.89685424859851E-16 1.28726940004671E-01 8.51087164240714E+00 4.97644168300517E-17 -5.44226393118168E-01 1.07095656803649E+01 -3.76136427390758E+00 5.67766071613159E-01 1.49240118577557E+01 -3.60687224310932E+00 -6.95153863064959E-01 1.07095656803649E+01 3.76136427390758E+00 5.67766071613159E-01 1.49240118577557E+01 3.60687224310932E+00 -6.95153863064956E-01 1.71397745438396E+01 -2.89076188404681E-16 2.25220108269815E-01 2.13623501005489E+01 -1.77709266200893E-16 -8.58056137602708E-01 1.05824167650196E+01 2.15798726139855E+00 3.75374021115858E+00 9.82405847546455E+00 -1.39075246053474E-14 2.85844452666287E+00 1.05824167650196E+01 -2.15798726139855E+00 3.75374021115854E+00 Reduced coordinates (xred) 1.62813954852913E-01 1.62813954852913E-01 4.26115801307458E-03 3.34931198933698E-01 3.34931198933698E-01 -1.80151462924389E-02 6.77831657866143E-01 1.65082634369450E-01 1.87943638333864E-02 8.33154004421273E-01 3.41465328224453E-01 -2.30111929469582E-02 1.65082634369450E-01 6.77831657866143E-01 1.87943638333864E-02 3.41465328224453E-01 8.33154004421273E-01 -2.30111929469581E-02 6.74507321766853E-01 6.74507321766853E-01 7.45530398706458E-03 8.40679760174910E-01 8.40679760174910E-01 -2.84036331966015E-02 2.69365044549928E-01 5.63541779485227E-01 1.24257441210039E-01 3.86609482768734E-01 3.86609482768732E-01 9.46210932946648E-02 5.63541779485227E-01 2.69365044549928E-01 1.24257441210038E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.20339E-04 3.14932E-04 (free atoms) 1.33051778024693E-04 -6.98744238190049E-21 6.22176609595650E-05 2.94567242984862E-04 -3.03563053742073E-20 -1.22813548839685E-04 -2.94127996940653E-05 -2.71141004574944E-04 -1.90749037915827E-04 -2.10743813180233E-04 -1.17506435269397E-04 -3.28915983016073E-05 -2.94127996940653E-05 2.71141004574944E-04 -1.90749037915827E-04 -2.10743813180233E-04 1.17506435269397E-04 -3.28915983016073E-05 2.38150698009095E-04 -5.26930527022874E-21 -6.42005351023497E-05 2.84046186048976E-04 -2.08789150914028E-20 7.02798910159906E-05 1.92035965748997E-04 -3.45680734530969E-05 7.11068194679464E-04 -8.53574610817023E-04 3.38047879456753E-20 -9.20338584957579E-04 1.92035965748997E-04 3.45680734530969E-05 7.11068194679464E-04 Reduced forces (fred) -1.69047644436727E-03 -1.69047644436727E-03 -1.87955693851260E-03 -3.74259549884183E-03 -3.74259549884183E-03 3.71012111842334E-03 -1.61530297665758E-03 2.36270591683448E-03 5.76241009706711E-03 1.81559509719446E-03 3.53957500675111E-03 9.93634779146273E-04 2.36270591683448E-03 -1.61530297665758E-03 5.76241009706711E-03 3.53957500675111E-03 1.81559509719446E-03 9.93634779146273E-04 -3.02580056554586E-03 -3.02580056554586E-03 1.93945833621526E-03 -3.60892123169553E-03 -3.60892123169553E-03 -2.12311190680830E-03 -2.69347474060339E-03 -2.18631388589283E-03 -2.14809290232558E-02 1.08450093228242E-02 1.08450093228242E-02 2.78028576847672E-02 -2.18631388589283E-03 -2.69347474060339E-03 -2.14809290232558E-02 Scale of Primitive Cell (acell) [bohr] 1.46713659179961E+01 1.46713659179961E+01 3.02093796122312E+01 Real space primitive translations (rprimd) [bohr] 1.27054028849846E+01 -7.33568295899804E+00 0.00000000000000E+00 1.27054028849846E+01 7.33568295899804E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02093796122312E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63119798119253E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710431443953E+01 1.46710431443953E+01 3.02093796122312E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.37700141325916E-06 0.00000000000000E+00 2.28101791797842E-07 0.00000000000000E+00 1.09298856560765E-06 0.00000000000000E+00 2.28101791797842E-07 0.00000000000000E+00 -3.52222317526977E-07 Total energy (etotal) [Ha]= -6.97161935330433E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.18512E-06 Relative = 3.13430E-08 --- Iteration: ( 39/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716198120428 -6.972E+01 8.237E-07 5.998E-03 4.192E-03 4.384E-03 ETOT 2 -69.716195800440 2.320E-06 2.902E-08 5.418E-04 3.533E-03 1.072E-03 ETOT 3 -69.716195865801 -6.536E-08 8.579E-08 1.103E-04 7.923E-04 8.213E-04 ETOT 4 -69.716195821345 4.446E-08 1.390E-08 3.705E-05 2.836E-04 6.179E-04 ETOT 5 -69.716195812575 8.769E-09 2.572E-09 2.792E-06 1.057E-04 5.122E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.057E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.13662431E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.42984053E-07 sigma(3 1)= 3.33022319E-07 sigma(3 3)= -5.83191919E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51661138 2 1.90945 1.58483719 3 1.90945 1.51764155 4 1.90945 1.52944243 5 1.90945 1.51764155 6 1.90945 1.52944243 7 1.90945 1.50261377 8 1.90945 1.52678017 9 1.41465 4.64050060 10 1.50737 2.68905316 11 1.41465 4.64050060 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431107697110111 Compensation charge over fine fft grid = 0.431123748516356 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09564 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09564 33.39835 0.00000 -0.00090 -0.00108 0.00000 0.00669 0.01397 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85852 0.00000 0.00000 -0.00102 0.00669 0.00000 -1.13702 -0.00002 0.00000 8.87252 0.00016 -0.00104 0.01397 0.00000 -0.00002 -1.13623 0.00000 0.00016 8.86337 Atom # 11 0.65176 -1.87957 -0.00205 0.00217 0.00102 0.01459 -0.01545 -0.00730 -1.87957 5.49110 0.00554 -0.00589 -0.00279 -0.03967 0.04221 0.01999 -0.00205 0.00554 -0.37255 0.00056 0.00110 1.31037 -0.00289 -0.00588 0.00217 -0.00589 0.00056 -0.37069 0.00021 -0.00289 1.30039 -0.00130 0.00102 -0.00279 0.00110 0.00021 -0.37000 -0.00588 -0.00130 1.29677 0.01459 -0.03967 1.31037 -0.00289 -0.00588 -2.09319 0.01438 0.03018 -0.01545 0.04221 -0.00289 1.30039 -0.00130 0.01438 -2.04198 0.00749 -0.00730 0.01999 -0.00588 -0.00130 1.29677 0.03018 0.00749 -2.02391 Augmentation waves occupancies Rhoij: Atom # 1 1.46830 -0.01095 0.00000 0.10652 -0.04594 0.00000 -0.00045 -0.00041 -0.01095 0.00015 0.00000 0.00478 -0.00057 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27562 0.00000 0.00000 0.00906 0.00000 0.00000 0.10652 0.00478 0.00000 0.84672 0.00788 0.00000 0.00365 0.00009 -0.04594 -0.00057 0.00000 0.00788 1.11068 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00284 0.02961 0.01305 0.01649 0.01079 0.01111 -0.00911 -0.00423 0.02961 0.00249 0.02967 -0.02805 -0.01344 0.00144 -0.00128 -0.00061 0.01305 0.02967 1.84532 -0.04703 -0.00161 0.05439 -0.00620 -0.00993 0.01649 -0.02805 -0.04703 1.81895 0.09562 -0.00609 0.03454 0.00161 0.01079 -0.01344 -0.00161 0.09562 1.77148 -0.01000 0.00162 0.02765 0.01111 0.00144 0.05439 -0.00609 -0.01000 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00620 0.03454 0.00162 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00993 0.00161 0.02765 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13830819435817E+00 2.42708589325800E-16 1.29740726848071E-01 8.51323057081457E+00 3.47217584528543E-17 -5.45941214968151E-01 1.07100980684715E+01 -3.76277922366320E+00 5.70727339740096E-01 1.49218782683041E+01 -3.60896015965142E+00 -7.00610445632097E-01 1.07100980684715E+01 3.76277922366320E+00 5.70727339740096E-01 1.49218782683040E+01 3.60896015965142E+00 -7.00610445632096E-01 1.71356253228776E+01 -3.69464541343323E-16 2.24484214269263E-01 2.13598574994126E+01 4.39433093148145E-16 -8.50628565057197E-01 1.05854635496179E+01 2.15684849537543E+00 3.75407746502340E+00 9.82465115355810E+00 -4.39885257502288E-15 2.85678871069093E+00 1.05854635496179E+01 -2.15684849537543E+00 3.75407746502336E+00 Reduced coordinates (xred) 1.62855900360616E-01 1.62855900360616E-01 4.29470782644743E-03 3.35023339121448E-01 3.35023339121448E-01 -1.80718735409089E-02 6.77947652719578E-01 1.65006802083627E-01 1.88923496291154E-02 8.33210633088143E-01 3.41238347666447E-01 -2.31917705199116E-02 1.65006802083627E-01 6.77947652719578E-01 1.88923496291154E-02 3.41238347666447E-01 8.33210633088143E-01 -2.31917705199116E-02 6.74342644176170E-01 6.74342644176170E-01 7.43092886372589E-03 8.40579932974470E-01 8.40579932974470E-01 -2.81577053289433E-02 2.69562007560593E-01 5.63582899074310E-01 1.24268348588843E-01 3.86632008588191E-01 3.86632008588190E-01 9.45660867822823E-02 5.63582899074310E-01 2.69562007560593E-01 1.24268348588842E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.12215E-04 1.95714E-04 (free atoms) 1.21556420839189E-04 -3.14001800479127E-22 1.65256503509695E-05 1.45818494363696E-04 1.37551507317313E-20 -6.37845323175215E-05 -2.14596786332239E-05 -2.03798461548612E-04 -2.66039399171813E-04 -6.16945670195593E-05 -4.45290036711638E-05 3.54496434115910E-05 -2.14596786332239E-05 2.03798461548612E-04 -2.66039399171813E-04 -6.16945670195593E-05 4.45290036711638E-05 3.54496434115910E-05 1.19290748808545E-04 2.26756450269225E-21 -8.98268793810569E-05 1.83934104033551E-04 1.46171020038600E-20 -4.15862666230157E-06 3.08565770805449E-05 -5.47439756446747E-05 5.12214678588365E-04 -4.66004430900504E-04 -3.35945279922493E-21 -4.22005457646375E-04 3.08565770805449E-05 5.47439756446747E-05 5.12214678588365E-04 Reduced forces (fred) -1.54442648783918E-03 -1.54442648783918E-03 -4.99230675243723E-04 -1.85268654306671E-03 -1.85268654306671E-03 1.92689512743523E-03 -1.22234956166262E-03 1.76765841285878E-03 8.03690179020320E-03 4.57204620093593E-04 1.11050727538628E-03 -1.07091394539154E-03 1.76765841285878E-03 -1.22234956166262E-03 8.03690179020320E-03 1.11050727538628E-03 4.57204620093593E-04 -1.07091394539154E-03 -1.51564015246729E-03 -1.51564015246729E-03 2.71361989973428E-03 -2.33696171971197E-03 -2.33696171971197E-03 1.25629790817011E-04 -7.93631330823275E-04 9.53922547426829E-06 -1.54737196074353E-02 5.92078626175814E-03 5.92078626175814E-03 1.27485493825044E-02 9.53922547426824E-06 -7.93631330823275E-04 -1.54737196074353E-02 Scale of Primitive Cell (acell) [bohr] 1.46713962009384E+01 1.46713962009384E+01 3.02094419669502E+01 Real space primitive translations (rprimd) [bohr] 1.27054291100126E+01 -7.33569810046919E+00 0.00000000000000E+00 1.27054291100126E+01 7.33569810046919E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094419669502E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63123285107371E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710734266714E+01 1.46710734266714E+01 3.02094419669502E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.13662431277225E-06 0.00000000000000E+00 3.33022318649302E-07 0.00000000000000E+00 7.42984052690680E-07 0.00000000000000E+00 3.33022318649302E-07 0.00000000000000E+00 -5.83191918693290E-07 Total energy (etotal) [Ha]= -6.97161958125755E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.27953E-06 Relative =-3.26973E-08 --- Iteration: ( 40/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716195703810 -6.972E+01 2.926E-08 2.745E-04 1.164E-03 6.649E-04 ETOT 2 -69.716195101394 6.024E-07 2.915E-09 5.316E-05 1.236E-03 6.088E-04 ETOT 3 -69.716195017410 8.398E-08 9.638E-09 5.485E-06 1.424E-04 5.610E-04 ETOT 4 -69.716195007288 1.012E-08 1.541E-09 2.760E-06 8.166E-05 6.427E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 8.166E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.91613181E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.63787589E-07 sigma(3 1)= 3.06769715E-07 sigma(3 3)= -9.20036396E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51624653 2 1.90945 1.58421914 3 1.90945 1.51820917 4 1.90945 1.52950630 5 1.90945 1.51820917 6 1.90945 1.52950630 7 1.90945 1.50261836 8 1.90945 1.52684450 9 1.41465 4.64006444 10 1.50737 2.68928522 11 1.41465 4.64006444 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431257651364451 Compensation charge over fine fft grid = 0.431163549139746 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09562 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00104 -4.09562 33.39808 0.00000 -0.00089 -0.00108 0.00000 0.00666 0.01396 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85843 0.00000 0.00000 -0.00101 0.00666 0.00000 -1.13702 -0.00002 0.00000 8.87244 0.00016 -0.00104 0.01396 0.00000 -0.00002 -1.13622 0.00000 0.00016 8.86329 Atom # 11 0.65177 -1.87958 -0.00205 0.00217 0.00102 0.01459 -0.01545 -0.00730 -1.87958 5.49112 0.00554 -0.00589 -0.00279 -0.03968 0.04222 0.01999 -0.00205 0.00554 -0.37256 0.00056 0.00110 1.31041 -0.00289 -0.00588 0.00217 -0.00589 0.00056 -0.37070 0.00021 -0.00289 1.30042 -0.00130 0.00102 -0.00279 0.00110 0.00021 -0.37001 -0.00588 -0.00130 1.29681 0.01459 -0.03968 1.31041 -0.00289 -0.00588 -2.09340 0.01436 0.03019 -0.01545 0.04222 -0.00289 1.30042 -0.00130 0.01436 -2.04216 0.00750 -0.00730 0.01999 -0.00588 -0.00130 1.29681 0.03019 0.00750 -2.02409 Augmentation waves occupancies Rhoij: Atom # 1 1.46830 -0.01094 0.00000 0.10656 -0.04589 0.00000 -0.00044 -0.00041 -0.01094 0.00015 0.00000 0.00479 -0.00056 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27565 0.00000 0.00000 0.00906 0.00000 0.00000 0.10656 0.00479 0.00000 0.84682 0.00787 0.00000 0.00365 0.00009 -0.04589 -0.00056 0.00000 0.00787 1.11072 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00287 0.02963 0.01306 0.01644 0.01078 0.01110 -0.00911 -0.00423 0.02963 0.00249 0.02966 -0.02803 -0.01345 0.00144 -0.00128 -0.00061 0.01306 0.02966 1.84542 -0.04703 -0.00166 0.05441 -0.00619 -0.00993 0.01644 -0.02803 -0.04703 1.81907 0.09564 -0.00607 0.03455 0.00161 0.01078 -0.01345 -0.00166 0.09564 1.77158 -0.01001 0.00162 0.02766 0.01110 0.00144 0.05441 -0.00607 -0.01001 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00619 0.03455 0.00162 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00993 0.00161 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13812537405481E+00 1.56550575785073E-16 1.29607746678352E-01 8.51292286139344E+00 -1.07762774456437E-16 -5.45725711766906E-01 1.07099579935842E+01 -3.76265940823983E+00 5.71023948071649E-01 1.49218975190841E+01 -3.60871392036051E+00 -7.00083502210107E-01 1.07099579935842E+01 3.76265940823983E+00 5.71023948071649E-01 1.49218975190841E+01 3.60871392036051E+00 -7.00083502210106E-01 1.71361024909851E+01 -1.54866678380944E-16 2.24591553183923E-01 2.13602873580541E+01 1.83266063789188E-17 -8.51176016128802E-01 1.05854623120140E+01 2.15690692214473E+00 3.75344956485331E+00 9.82446507784836E+00 -3.44979177831914E-15 2.85675406581133E+00 1.05854623120140E+01 -2.15690692214473E+00 3.75344956485326E+00 Reduced coordinates (xred) 1.62848722512573E-01 1.62848722512573E-01 4.29030632648168E-03 3.35011264162737E-01 3.35011264162737E-01 -1.80647417590536E-02 6.77934043346987E-01 1.65009473228744E-01 1.89021699687765E-02 8.33194692615567E-01 3.41255923927882E-01 -2.31743298959702E-02 1.65009473228744E-01 6.77934043346988E-01 1.89021699687765E-02 3.41255923927882E-01 8.33194692615567E-01 -2.31743298959702E-02 6.74361491557961E-01 6.74361491557961E-01 7.43448278512717E-03 8.40596935648696E-01 8.40596935648696E-01 -2.81758300760337E-02 2.69558004183817E-01 5.63586890615419E-01 1.24247576452232E-01 3.86624725613208E-01 3.86624725613208E-01 9.45649496720998E-02 5.63586890615419E-01 2.69558004183817E-01 1.24247576452230E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.42688E-04 2.33000E-04 (free atoms) 1.07870816963946E-04 4.85611822435661E-21 7.52675963598612E-06 1.45387186631618E-04 -9.85983720639910E-21 -9.79084221592787E-05 -1.46775013803353E-05 -1.91212817074296E-04 -3.06225476879115E-04 -6.51437249720953E-05 -5.34706462954054E-05 2.60968542673568E-05 -1.46775013803353E-05 1.91212817074296E-04 -3.06225476879115E-04 -6.51437249720953E-05 5.34706462954054E-05 2.60968542673568E-05 1.17035288698829E-04 3.71849252068982E-21 -9.75671134414998E-05 1.75790052110778E-04 -3.06149983134013E-21 6.23549516367310E-06 7.39293298961012E-05 1.57218469619954E-05 6.42687682502075E-04 -5.34299551492512E-04 7.57634733906295E-21 -5.43404838979514E-04 7.39293298961012E-05 -1.57218469619954E-05 6.42687682502075E-04 Reduced forces (fred) -1.37054487720670E-03 -1.37054487720670E-03 -2.27379185068524E-04 -1.84720640352671E-03 -1.84720640352671E-03 2.95775849350675E-03 -1.21619542078260E-03 1.58916328907521E-03 9.25089982242680E-03 4.35434416411839E-04 1.21992337275757E-03 -7.88371323536517E-04 1.58916328907521E-03 -1.21619542078260E-03 9.25089982242680E-03 1.21992337275757E-03 4.35434416411839E-04 -7.88371323536517E-04 -1.48698341120564E-03 -1.48698341120564E-03 2.94744774866321E-03 -2.23348781593870E-03 -2.23348781593870E-03 -1.88370809934726E-04 -8.23973052620886E-04 -1.05463447471974E-03 -1.94152342532928E-02 6.78850437775635E-03 6.78850437775635E-03 1.64159552616384E-02 -1.05463447471974E-03 -8.23973052620886E-04 -1.94152342532928E-02 Scale of Primitive Cell (acell) [bohr] 1.46713946940480E+01 1.46713946940480E+01 3.02094388641565E+01 Real space primitive translations (rprimd) [bohr] 1.27054278050456E+01 -7.33569734702402E+00 0.00000000000000E+00 1.27054278050456E+01 7.33569734702402E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02094388641565E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63123111593220E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46710719198142E+01 1.46710719198142E+01 3.02094388641565E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.91613180641482E-06 0.00000000000000E+00 3.06769714683018E-07 0.00000000000000E+00 4.63787588588258E-07 0.00000000000000E+00 3.06769714683018E-07 0.00000000000000E+00 -9.20036396434530E-07 Total energy (etotal) [Ha]= -6.97161950072880E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.05287E-07 Relative = 1.15509E-08 --- Iteration: ( 41/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716257353296 -6.972E+01 1.004E-06 2.810E-02 9.520E-03 1.016E-02 ETOT 2 -69.716216409883 4.094E-05 6.471E-07 1.113E-02 1.109E-02 1.182E-03 ETOT 3 -69.716196428200 1.998E-05 8.303E-07 2.670E-04 1.919E-03 9.963E-04 ETOT 4 -69.716198278333 -1.850E-06 4.384E-08 4.322E-04 8.470E-04 5.193E-04 ETOT 5 -69.716197476364 8.020E-07 3.434E-08 8.292E-05 3.208E-04 2.762E-04 ETOT 6 -69.716197460259 1.610E-08 1.409E-07 1.259E-05 2.186E-04 2.541E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.186E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.71140264E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.95263754E-07 sigma(3 1)= 3.62242873E-07 sigma(3 3)= -1.39151805E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51666621 2 1.90945 1.58547639 3 1.90945 1.51601187 4 1.90945 1.52925840 5 1.90945 1.51601187 6 1.90945 1.52925840 7 1.90945 1.50262294 8 1.90945 1.52669692 9 1.41465 4.64321362 10 1.50737 2.68776984 11 1.41465 4.64321362 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430998231428793 Compensation charge over fine fft grid = 0.430705171458903 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09558 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09558 33.39762 0.00000 -0.00090 -0.00108 0.00000 0.00672 0.01394 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85830 0.00000 0.00000 -0.00102 0.00672 0.00000 -1.13701 -0.00002 0.00000 8.87230 0.00016 -0.00104 0.01394 0.00000 -0.00002 -1.13621 0.00000 0.00016 8.86315 Atom # 11 0.65172 -1.87941 -0.00205 0.00217 0.00102 0.01460 -0.01542 -0.00728 -1.87941 5.49057 0.00555 -0.00588 -0.00278 -0.03970 0.04215 0.01995 -0.00205 0.00555 -0.37245 0.00056 0.00110 1.30983 -0.00291 -0.00588 0.00217 -0.00588 0.00056 -0.37059 0.00021 -0.00291 1.29985 -0.00130 0.00102 -0.00278 0.00110 0.00021 -0.36990 -0.00588 -0.00130 1.29626 0.01460 -0.03970 1.30983 -0.00291 -0.00588 -2.09035 0.01450 0.03016 -0.01542 0.04215 -0.00291 1.29985 -0.00130 0.01450 -2.03917 0.00748 -0.00728 0.01995 -0.00588 -0.00130 1.29626 0.03016 0.00748 -2.02120 Augmentation waves occupancies Rhoij: Atom # 1 1.46840 -0.01093 0.00000 0.10641 -0.04597 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00477 -0.00059 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27559 0.00000 0.00000 0.00906 0.00000 0.00000 0.10641 0.00477 0.00000 0.84661 0.00785 0.00000 0.00365 0.00009 -0.04597 -0.00059 0.00000 0.00785 1.11093 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00009 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02956 0.01310 0.01674 0.01078 0.01112 -0.00908 -0.00422 0.02956 0.00249 0.02969 -0.02802 -0.01343 0.00145 -0.00128 -0.00061 0.01310 0.02969 1.84488 -0.04733 -0.00146 0.05434 -0.00626 -0.00992 0.01674 -0.02802 -0.04733 1.81809 0.09560 -0.00615 0.03451 0.00162 0.01078 -0.01343 -0.00146 0.09560 1.77086 -0.00999 0.00163 0.02763 0.01112 0.00145 0.05434 -0.00615 -0.00999 0.00203 -0.00040 -0.00053 -0.00908 -0.00128 -0.00626 0.03451 0.00163 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00992 0.00162 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13867695836527E+00 2.07182274252563E-16 1.30166717638616E-01 8.51345694320240E+00 1.20025283917641E-16 -5.46123846649173E-01 1.07104931311323E+01 -3.76356984303283E+00 5.67947129602508E-01 1.49225898811975E+01 -3.60905645798361E+00 -7.00573977517852E-01 1.07104931311323E+01 3.76356984303284E+00 5.67947129602509E-01 1.49225898811975E+01 3.60905645798361E+00 -7.00573977517850E-01 1.71356919708528E+01 4.21452841095006E-16 2.24782655441130E-01 2.13596177639285E+01 -1.29288496109675E-16 -8.51680290063829E-01 1.05843302864718E+01 2.15664535094977E+00 3.75674037547772E+00 9.82459941846184E+00 -1.28359624486720E-14 2.85748184302895E+00 1.05843302864718E+01 -2.15664535094977E+00 3.75674037547767E+00 Reduced coordinates (xred) 1.62870025244686E-01 1.62870025244686E-01 4.30879883001468E-03 3.35031451163708E-01 3.35031451163708E-01 -1.80778760821036E-02 6.78015476408741E-01 1.64968068429015E-01 1.88002737714843E-02 8.33243220236868E-01 3.41258977019296E-01 -2.31905082146139E-02 1.64968068429015E-01 6.78015476408742E-01 1.88002737714843E-02 3.41258977019296E-01 8.33243220236868E-01 -2.31905082146138E-02 6.74343663918220E-01 6.74343663918220E-01 7.44079024456402E-03 8.40568500374568E-01 8.40568500374568E-01 -2.81924527555645E-02 2.69530615520214E-01 5.63523115562322E-01 1.24356201248522E-01 3.86629053535950E-01 3.86629053535948E-01 9.45888061510023E-02 5.63523115562322E-01 2.69530615520214E-01 1.24356201248520E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.54118E-04 9.69834E-05 (free atoms) 1.64356073510201E-04 1.06389022043747E-20 4.24793193129760E-06 2.54117824223227E-04 3.52252278335582E-21 4.71443893054221E-05 -6.75298117672384E-05 1.17570060052478E-04 9.26936097820357E-05 -5.91038856233292E-05 -5.24577044266424E-05 2.22631195690920E-05 -6.75298117672384E-05 -1.17570060052478E-04 9.26936097820357E-05 -5.91038856233292E-05 5.24577044266424E-05 2.22631195690920E-05 1.39346756680190E-04 -8.64376945413168E-21 -1.06279737017332E-04 1.31341542169671E-04 -3.93205582286841E-21 -5.42556028726077E-05 -1.06548423278471E-04 -1.57610135201093E-05 1.82237895192868E-05 -2.22797955245211E-04 -6.14036697089377E-21 -1.57218019087609E-04 -1.06548423278471E-04 1.57610135201093E-05 1.82237895192868E-05 Reduced forces (fred) -2.08821940495847E-03 -2.08821940495847E-03 -1.28327958222963E-04 -3.22868367657757E-03 -3.22868367657757E-03 -1.42420907845980E-03 1.72045779234137E-03 -4.46324058800526E-06 -2.80022888220131E-03 3.66127216564046E-04 1.13575681158441E-03 -6.72558017449813E-04 -4.46324058800508E-06 1.72045779234137E-03 -2.80022888220131E-03 1.13575681158441E-03 3.66127216564046E-04 -6.72558017449813E-04 -1.77046454750903E-03 -1.77046454750903E-03 3.21065918015817E-03 -1.66875462024745E-03 -1.66875462024745E-03 1.63903538272349E-03 1.23812834512123E-03 1.46936496870538E-03 -5.50531820640717E-04 2.83075035556409E-03 2.83075035556409E-03 4.74947991438478E-03 1.46936496870538E-03 1.23812834512123E-03 -5.50531820640717E-04 Scale of Primitive Cell (acell) [bohr] 1.46714310782818E+01 1.46714310782818E+01 3.02095137818659E+01 Real space primitive translations (rprimd) [bohr] 1.27054593137920E+01 -7.33571553914089E+00 0.00000000000000E+00 1.27054593137920E+01 7.33571553914089E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095137818659E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63127301144553E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711083032475E+01 1.46711083032475E+01 3.02095137818659E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.71140263711576E-06 0.00000000000000E+00 3.62242873355161E-07 0.00000000000000E+00 -5.95263754119067E-07 0.00000000000000E+00 3.62242873355161E-07 0.00000000000000E+00 -1.39151805033116E-06 Total energy (etotal) [Ha]= -6.97161974602594E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.45297E-06 Relative =-3.51851E-08 --- Iteration: ( 42/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716198451110 -6.972E+01 2.901E-08 1.611E-04 6.415E-04 6.257E-04 ETOT 2 -69.716198110695 3.404E-07 1.051E-08 1.982E-05 6.299E-04 2.205E-04 ETOT 3 -69.716198059340 5.136E-08 7.037E-09 5.401E-06 2.526E-04 2.624E-04 ETOT 4 -69.716198047686 1.165E-08 6.042E-09 1.725E-06 8.061E-05 2.860E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 8.061E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.05407119E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.23441222E-07 sigma(3 1)= 3.46861144E-07 sigma(3 3)= -2.01764206E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51632990 2 1.90945 1.58498206 3 1.90945 1.51620429 4 1.90945 1.52965182 5 1.90945 1.51620429 6 1.90945 1.52965182 7 1.90945 1.50264342 8 1.90945 1.52700667 9 1.41465 4.64314727 10 1.50737 2.68832118 11 1.41465 4.64314727 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430781116517133 Compensation charge over fine fft grid = 0.430830373536769 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00104 -4.09569 33.39906 0.00000 -0.00090 -0.00108 0.00000 0.00672 0.01393 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85870 0.00000 0.00000 -0.00102 0.00672 0.00000 -1.13703 -0.00002 0.00000 8.87270 0.00016 -0.00104 0.01393 0.00000 -0.00002 -1.13624 0.00000 0.00016 8.86354 Atom # 11 0.65175 -1.87951 -0.00205 0.00217 0.00102 0.01461 -0.01543 -0.00728 -1.87951 5.49091 0.00555 -0.00589 -0.00278 -0.03972 0.04216 0.01994 -0.00205 0.00555 -0.37250 0.00056 0.00110 1.31009 -0.00291 -0.00588 0.00217 -0.00589 0.00056 -0.37064 0.00021 -0.00291 1.30012 -0.00130 0.00102 -0.00278 0.00110 0.00021 -0.36995 -0.00588 -0.00130 1.29652 0.01461 -0.03972 1.31009 -0.00291 -0.00588 -2.09178 0.01448 0.03015 -0.01543 0.04216 -0.00291 1.30012 -0.00130 0.01448 -2.04060 0.00750 -0.00728 0.01994 -0.00588 -0.00130 1.29652 0.03015 0.00750 -2.02261 Augmentation waves occupancies Rhoij: Atom # 1 1.46839 -0.01093 0.00000 0.10650 -0.04597 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00479 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27560 0.00000 0.00000 0.00906 0.00000 0.00000 0.10650 0.00479 0.00000 0.84672 0.00781 0.00000 0.00365 0.00008 -0.04597 -0.00060 0.00000 0.00781 1.11103 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02954 0.01308 0.01673 0.01078 0.01112 -0.00908 -0.00422 0.02954 0.00249 0.02971 -0.02802 -0.01342 0.00145 -0.00128 -0.00061 0.01308 0.02971 1.84486 -0.04734 -0.00149 0.05433 -0.00625 -0.00992 0.01673 -0.02802 -0.04734 1.81810 0.09562 -0.00614 0.03449 0.00161 0.01078 -0.01342 -0.00149 0.09562 1.77082 -0.00999 0.00162 0.02762 0.01112 0.00145 0.05433 -0.00614 -0.00999 0.00203 -0.00040 -0.00053 -0.00908 -0.00128 -0.00625 0.03449 0.00162 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00992 0.00161 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13888546595984E+00 1.50158847032280E-16 1.29979070032428E-01 8.51355145532980E+00 -1.36775145108148E-16 -5.45901581514786E-01 1.07103448278184E+01 -3.76321560892027E+00 5.67848380930612E-01 1.49227203500510E+01 -3.60891184574296E+00 -7.00004051431456E-01 1.07103448278184E+01 3.76321560892027E+00 5.67848380930612E-01 1.49227203500510E+01 3.60891184574296E+00 -7.00004051431453E-01 1.71361881310125E+01 1.91614241622524E-16 2.24547056734146E-01 2.13600486815389E+01 4.12588779059406E-16 -8.52376307910253E-01 1.05838231694675E+01 2.15687451203581E+00 3.75658507880255E+00 9.82435892656469E+00 -1.47894139247006E-14 2.85774298434007E+00 1.05838231694675E+01 -2.15687451203581E+00 3.75658507880250E+00 Reduced coordinates (xred) 1.62878304295710E-01 1.62878304295710E-01 4.30258923460439E-03 3.35035321944289E-01 3.35035321944289E-01 -1.80705267947604E-02 6.77985802158296E-01 1.64986451277973E-01 1.87970134735541E-02 8.33238874483142E-01 3.41274122354142E-01 -2.31716529062489E-02 1.64986451277973E-01 6.77985802158296E-01 1.87970134735542E-02 3.41274122354142E-01 8.33238874483142E-01 -2.31716529062489E-02 6.74363494188720E-01 6.74363494188720E-01 7.43299477927793E-03 8.40585838273746E-01 8.40585838273746E-01 -2.82155051988872E-02 2.69495161123607E-01 5.63519033149943E-01 1.24351116798258E-01 3.86619764164020E-01 3.86619764164018E-01 9.45974932473376E-02 5.63519033149943E-01 2.69495161123607E-01 1.24351116798256E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.86045E-04 9.26714E-05 (free atoms) 1.40763955934769E-04 1.69741268244840E-21 -8.29028375879556E-07 2.09221627536081E-04 4.03488638812671E-21 8.87911274581592E-06 -5.55619939097669E-05 7.01667761097972E-06 7.81562846610734E-05 -6.40353837077094E-05 -6.21150385088293E-05 9.17697431495337E-06 -5.55619939097669E-05 -7.01667761097972E-06 7.81562846610734E-05 -6.40353837077094E-05 6.21150385088293E-05 9.17697431495337E-06 1.39009257120771E-04 -1.23449233762481E-20 -1.05069838316729E-04 1.34820824890804E-04 3.92748014125322E-21 -5.36161619241442E-05 -4.92880935136025E-05 -7.76841270614114E-05 6.81512818818198E-05 -2.86044723220267E-04 7.71277388849605E-21 -1.60333165844757E-04 -4.92880935136025E-05 7.76841270614114E-05 6.81512818818198E-05 Reduced forces (fred) -1.78846990662332E-03 -1.78846990662332E-03 2.50445328270400E-05 -2.65825567474414E-03 -2.65825567474414E-03 -2.68233557629014E-04 7.57412661661627E-04 6.54468006222636E-04 -2.36106229145300E-03 3.57940547355506E-04 1.26925664186511E-03 -2.77231806739923E-04 6.54468006222636E-04 7.57412661661627E-04 -2.36106229145300E-03 1.26925664186511E-03 3.57940547355506E-04 -2.77231806739923E-04 -1.76617566231068E-03 -1.76617566231068E-03 3.17410729405166E-03 -1.71295973107684E-03 -1.71295973107684E-03 1.61971745049678E-03 5.63591832891855E-05 1.19609598420786E-03 -2.05881615871501E-03 3.63432795015306E-03 3.63432795015306E-03 4.84358479406940E-03 1.19609598420786E-03 5.63591832891854E-05 -2.05881615871501E-03 Scale of Primitive Cell (acell) [bohr] 1.46714244470777E+01 1.46714244470777E+01 3.02095001277478E+01 Real space primitive translations (rprimd) [bohr] 1.27054535711693E+01 -7.33571222353883E+00 0.00000000000000E+00 1.27054535711693E+01 7.33571222353883E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095001277478E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63126537576832E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711016721893E+01 1.46711016721893E+01 3.02095001277478E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.05407118875520E-06 0.00000000000000E+00 3.46861143607114E-07 0.00000000000000E+00 8.23441221785116E-07 0.00000000000000E+00 3.46861143607114E-07 0.00000000000000E+00 -2.01764206379744E-07 Total energy (etotal) [Ha]= -6.97161980476863E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.87427E-07 Relative =-8.42597E-09 --- Iteration: ( 43/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716199437706 -6.972E+01 7.265E-08 3.986E-04 1.107E-03 1.039E-03 ETOT 2 -69.716198760892 6.768E-07 1.231E-09 3.113E-05 1.090E-03 2.196E-04 ETOT 3 -69.716198727043 3.385E-08 6.708E-09 5.696E-06 1.732E-04 3.093E-04 ETOT 4 -69.716198717912 9.131E-09 1.481E-09 6.984E-07 6.842E-05 3.584E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 6.842E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.96979846E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.86968132E-07 sigma(3 1)= 2.80199619E-07 sigma(3 3)= -4.46511404E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51515790 2 1.90945 1.58432762 3 1.90945 1.51633346 4 1.90945 1.52923212 5 1.90945 1.51633346 6 1.90945 1.52923212 7 1.90945 1.50236581 8 1.90945 1.52570158 9 1.41465 4.64418783 10 1.50737 2.68642839 11 1.41465 4.64418783 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430933966895998 Compensation charge over fine fft grid = 0.430893802639041 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00105 -4.09567 33.39878 0.00000 -0.00090 -0.00108 0.00000 0.00669 0.01401 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85861 0.00000 0.00000 -0.00102 0.00669 0.00000 -1.13703 -0.00002 0.00000 8.87261 0.00016 -0.00105 0.01401 0.00000 -0.00002 -1.13623 0.00000 0.00016 8.86345 Atom # 11 0.65175 -1.87952 -0.00205 0.00217 0.00102 0.01461 -0.01543 -0.00728 -1.87952 5.49094 0.00555 -0.00589 -0.00278 -0.03974 0.04215 0.01994 -0.00205 0.00555 -0.37251 0.00056 0.00110 1.31015 -0.00290 -0.00588 0.00217 -0.00589 0.00056 -0.37065 0.00021 -0.00290 1.30016 -0.00131 0.00102 -0.00278 0.00110 0.00021 -0.36996 -0.00588 -0.00131 1.29657 0.01461 -0.03974 1.31015 -0.00290 -0.00588 -2.09206 0.01444 0.03017 -0.01543 0.04215 -0.00290 1.30016 -0.00131 0.01444 -2.04081 0.00752 -0.00728 0.01994 -0.00588 -0.00131 1.29657 0.03017 0.00752 -2.02285 Augmentation waves occupancies Rhoij: Atom # 1 1.46836 -0.01093 0.00000 0.10657 -0.04611 0.00000 -0.00045 -0.00041 -0.01093 0.00015 0.00000 0.00480 -0.00064 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27530 0.00000 0.00000 0.00906 0.00000 0.00000 0.10657 0.00480 0.00000 0.84669 0.00772 0.00000 0.00365 0.00008 -0.04611 -0.00064 0.00000 0.00772 1.11116 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00279 0.02957 0.01307 0.01666 0.01078 0.01112 -0.00908 -0.00422 0.02957 0.00249 0.02971 -0.02801 -0.01342 0.00145 -0.00128 -0.00061 0.01307 0.02971 1.84500 -0.04734 -0.00151 0.05436 -0.00623 -0.00992 0.01666 -0.02801 -0.04734 1.81830 0.09565 -0.00612 0.03450 0.00160 0.01078 -0.01342 -0.00151 0.09565 1.77087 -0.00999 0.00162 0.02763 0.01112 0.00145 0.05436 -0.00612 -0.00999 0.00203 -0.00040 -0.00053 -0.00908 -0.00128 -0.00623 0.03450 0.00162 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00992 0.00160 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14009435344330E+00 4.22329899414450E-17 1.29706020868633E-01 8.51459337528281E+00 -2.03349717595305E-16 -5.45735239710374E-01 1.07100363413555E+01 -3.76293112147072E+00 5.68308761605094E-01 1.49224967991023E+01 -3.60910689700252E+00 -6.99870809963112E-01 1.07100363413555E+01 3.76293112147072E+00 5.68308761605094E-01 1.49224967991023E+01 3.60910689700252E+00 -6.99870809963112E-01 1.71366153971769E+01 -2.76131552896011E-17 2.23506603750685E-01 2.13609350937865E+01 2.62457011836051E-16 -8.52496772215730E-01 1.05830276905555E+01 2.15707577311354E+00 3.75631105393840E+00 9.82346776622978E+00 8.15658491376557E-17 2.85837265713746E+00 1.05830276905555E+01 -2.15707577311354E+00 3.75631105393840E+00 Reduced coordinates (xred) 1.62925855521771E-01 1.62925855521771E-01 4.29355012611043E-03 3.35076278861661E-01 3.35076278861661E-01 -1.80650180430292E-02 6.77954178691947E-01 1.64993679311985E-01 1.88122504932174E-02 8.33243257424164E-01 3.41251983483839E-01 -2.31672391478383E-02 1.64993679311985E-01 6.77954178691947E-01 1.88122504932174E-02 3.41251983483839E-01 8.33243257424164E-01 -2.31672391478383E-02 6.74380215999305E-01 6.74380215999305E-01 7.39855251355058E-03 8.40620606147700E-01 8.40620606147700E-01 -2.82194889592881E-02 2.69450101655428E-01 5.63501369153587E-01 1.24342028930805E-01 3.86584641162199E-01 3.86584641162199E-01 9.46183238089839E-02 5.63501369153587E-01 2.69450101655428E-01 1.24342028930805E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.58424E-04 1.10151E-04 (free atoms) 4.41149960467164E-05 2.66180603999379E-21 -2.63440965695566E-05 9.29491263188026E-05 6.94924672486196E-22 -6.45045551459764E-05 8.80300105243170E-06 -4.57770518150294E-05 5.13068753240078E-05 -1.58711104164252E-05 -6.69899514610530E-05 2.59694847945084E-05 8.80300105243170E-06 4.57770518150294E-05 5.13068753240078E-05 -1.58711104164252E-05 6.69899514610530E-05 2.59694847945084E-05 1.08090287184202E-04 -3.93868738921776E-22 -1.12104074090114E-04 8.63560796216295E-05 2.01353727505819E-21 -6.79145826685793E-05 -1.59083620846978E-05 -4.99710691068246E-05 2.37369143571819E-04 -2.85557546273968E-04 -7.19547430516412E-21 -3.58423698906445E-04 -1.59083620846978E-05 4.99710691068246E-05 2.37369143571819E-04 Reduced forces (fred) -5.60501110920295E-04 -5.60501110920295E-04 7.95842097810018E-04 -1.18096097085874E-03 -1.18096097085874E-03 1.94865063412345E-03 -4.47653461098359E-04 2.23961188108220E-04 -1.54995526918624E-03 -2.89769389001772E-04 6.93068757340132E-04 -7.84525261792068E-04 2.23961188108220E-04 -4.47653461098359E-04 -1.54995526918624E-03 6.93068757340132E-04 -2.89769389001772E-04 -7.84525261792068E-04 -1.37333631362636E-03 -1.37333631362636E-03 3.38660850492119E-03 -1.09719331066896E-03 -1.09719331066896E-03 2.05166587512869E-03 -1.64450449159356E-04 5.68696416310886E-04 -7.17080415632349E-03 3.62813864357460E-03 3.62813864357460E-03 1.08278022626203E-02 5.68696416310886E-04 -1.64450449159356E-04 -7.17080415632349E-03 Scale of Primitive Cell (acell) [bohr] 1.46714264588371E+01 1.46714264588371E+01 3.02095042701027E+01 Real space primitive translations (rprimd) [bohr] 1.27054553133529E+01 -7.33571322941853E+00 0.00000000000000E+00 1.27054553133529E+01 7.33571322941853E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095042701027E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63126769226173E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711036839044E+01 1.46711036839044E+01 3.02095042701027E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.96979846395215E-06 0.00000000000000E+00 2.80199618818545E-07 0.00000000000000E+00 6.86968132162559E-07 0.00000000000000E+00 2.80199618818545E-07 0.00000000000000E+00 -4.46511403996654E-07 Total energy (etotal) [Ha]= -6.97161987179123E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.70226E-07 Relative =-9.61363E-09 --- Iteration: ( 44/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716201118347 -6.972E+01 1.728E-07 1.126E-03 1.245E-03 1.449E-03 ETOT 2 -69.716200144043 9.743E-07 1.363E-08 4.376E-04 1.576E-03 4.009E-04 ETOT 3 -69.716199370954 7.731E-07 3.521E-08 9.565E-06 5.191E-04 4.537E-04 ETOT 4 -69.716199469334 -9.838E-08 4.200E-09 1.687E-05 1.898E-04 4.093E-04 ETOT 5 -69.716199443753 2.558E-08 6.795E-10 3.968E-06 6.720E-05 3.826E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 6.720E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.77668088E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.40287456E-07 sigma(3 1)= 2.34808521E-07 sigma(3 3)= -5.66142977E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51478209 2 1.90945 1.58357286 3 1.90945 1.51629422 4 1.90945 1.53010640 5 1.90945 1.51629422 6 1.90945 1.53010640 7 1.90945 1.50193890 8 1.90945 1.52571950 9 1.41465 4.64371234 10 1.50737 2.68737096 11 1.41465 4.64371234 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430905016670814 Compensation charge over fine fft grid = 0.430996329836145 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09563 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00105 -4.09563 33.39831 0.00000 -0.00090 -0.00109 0.00000 0.00668 0.01407 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85849 0.00000 0.00000 -0.00101 0.00668 0.00000 -1.13702 -0.00002 0.00000 8.87248 0.00017 -0.00105 0.01407 0.00000 -0.00002 -1.13622 0.00000 0.00017 8.86331 Atom # 11 0.65175 -1.87952 -0.00206 0.00217 0.00102 0.01462 -0.01542 -0.00728 -1.87952 5.49092 0.00555 -0.00588 -0.00278 -0.03975 0.04214 0.01993 -0.00206 0.00555 -0.37251 0.00056 0.00110 1.31013 -0.00290 -0.00588 0.00217 -0.00588 0.00056 -0.37065 0.00021 -0.00290 1.30014 -0.00131 0.00102 -0.00278 0.00110 0.00021 -0.36996 -0.00588 -0.00131 1.29655 0.01462 -0.03975 1.31013 -0.00290 -0.00588 -2.09198 0.01444 0.03018 -0.01542 0.04214 -0.00290 1.30014 -0.00131 0.01444 -2.04072 0.00752 -0.00728 0.01993 -0.00588 -0.00131 1.29655 0.03018 0.00752 -2.02280 Augmentation waves occupancies Rhoij: Atom # 1 1.46830 -0.01093 0.00000 0.10657 -0.04612 0.00000 -0.00044 -0.00041 -0.01093 0.00015 0.00000 0.00480 -0.00066 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27508 0.00000 0.00000 0.00906 0.00000 0.00000 0.10657 0.00480 0.00000 0.84666 0.00764 0.00000 0.00365 0.00008 -0.04612 -0.00066 0.00000 0.00764 1.11121 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02955 0.01306 0.01667 0.01077 0.01112 -0.00908 -0.00422 0.02955 0.00249 0.02972 -0.02800 -0.01342 0.00145 -0.00128 -0.00061 0.01306 0.02972 1.84501 -0.04738 -0.00147 0.05435 -0.00624 -0.00992 0.01667 -0.02800 -0.04738 1.81836 0.09565 -0.00613 0.03449 0.00160 0.01077 -0.01342 -0.00147 0.09565 1.77080 -0.00999 0.00161 0.02762 0.01112 0.00145 0.05435 -0.00613 -0.00999 0.00203 -0.00040 -0.00053 -0.00908 -0.00128 -0.00624 0.03449 0.00161 -0.00040 0.00113 0.00018 -0.00422 -0.00061 -0.00992 0.00160 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14119940671820E+00 -6.28243165310518E-17 1.29585617980293E-01 8.51564165902018E+00 2.99519800477790E-17 -5.45678201949905E-01 1.07097818758855E+01 -3.76264415986820E+00 5.68089699526567E-01 1.49225823653028E+01 -3.60917536039335E+00 -6.99271077710326E-01 1.07097818758855E+01 3.76264415986820E+00 5.68089699526567E-01 1.49225823653028E+01 3.60917536039335E+00 -6.99271077710329E-01 1.71377436221363E+01 4.21933343830930E-16 2.22803629452420E-01 2.13621130402320E+01 2.34276887151854E-16 -8.53917378917335E-01 1.05816753045786E+01 2.15715065243980E+00 3.75677175349026E+00 9.82227985779697E+00 1.40849777333840E-14 2.85889242268843E+00 1.05816753045786E+01 -2.15715065243980E+00 3.75677175349032E+00 Reduced coordinates (xred) 1.62969063094930E-01 1.62969063094930E-01 4.28955716560983E-03 3.35116956834123E-01 3.35116956834123E-01 -1.80630989593866E-02 6.77923441609730E-01 1.65002941231266E-01 1.88049667802172E-02 8.33249860667405E-01 3.41250098491800E-01 -2.31473469729658E-02 1.65002941231266E-01 6.77923441609730E-01 1.88049667802172E-02 3.41250098491800E-01 8.33249860667405E-01 -2.31473469729659E-02 6.74423457399749E-01 6.74423457399749E-01 7.37526988054224E-03 8.40665518846265E-01 8.40665518846265E-01 -2.82664655898054E-02 2.69391314737568E-01 5.63452284903801E-01 1.24357065590376E-01 3.86537229596947E-01 3.86537229596949E-01 9.46353667064796E-02 5.63452284903801E-01 2.69391314737568E-01 1.24357065590378E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.82608E-04 1.21326E-04 (free atoms) -2.46908398309846E-05 3.28552296953370E-21 -4.13239559299543E-05 -2.72071736735370E-05 3.04897202374253E-21 -1.48260040406778E-04 7.61716722243387E-05 -1.23886703065511E-04 4.15937192762971E-05 3.80702561467284E-05 -5.50129376698810E-05 4.95236012793644E-05 7.61716722243387E-05 1.23886703065511E-04 4.15937192762971E-05 3.80702561467284E-05 5.50129376698810E-05 4.95236012793644E-05 6.02621671687323E-05 3.11044753829448E-21 -1.24574954784288E-04 4.98116738004065E-05 4.51808832944366E-21 -6.44721324890276E-05 -3.83511782012366E-05 -8.44977604519587E-05 2.89502253355068E-04 -2.09957327804278E-04 -1.04238369893576E-21 -3.82608064211410E-04 -3.83511782012366E-05 8.44977604519587E-05 2.89502253355068E-04 Reduced forces (fred) 3.13708900688368E-04 3.13708900688367E-04 1.24837836630444E-03 3.45680122765692E-04 3.45680122765692E-04 4.47887001295254E-03 -1.87659632590434E-03 -5.89985522500412E-05 -1.25652779725842E-03 -8.87260596118376E-04 -8.01409411697525E-05 -1.49608601275831E-03 -5.89985522500414E-05 -1.87659632590434E-03 -1.25652779725842E-03 -8.01409411697524E-05 -8.87260596118376E-04 -1.49608601275831E-03 -7.65659586511026E-04 -7.65659586511026E-04 3.76335408932451E-03 -6.32881082066861E-04 -6.32881082066861E-04 1.94767450544285E-03 -1.32582385967146E-04 1.10712242073063E-03 -8.74573457336600E-03 2.66760802580285E-03 2.66760802580285E-03 1.15584197927411E-02 1.10712242073063E-03 -1.32582385967146E-04 -8.74573457336600E-03 Scale of Primitive Cell (acell) [bohr] 1.46714516463736E+01 1.46714516463736E+01 3.02095561330210E+01 Real space primitive translations (rprimd) [bohr] 1.27054771257595E+01 -7.33572582318680E+00 0.00000000000000E+00 1.27054771257595E+01 7.33572582318680E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095561330210E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63129669516843E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711288708868E+01 1.46711288708868E+01 3.02095561330210E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.77668087977651E-06 0.00000000000000E+00 2.34808521144303E-07 0.00000000000000E+00 5.40287455699020E-07 0.00000000000000E+00 2.34808521144303E-07 0.00000000000000E+00 -5.66142976530146E-07 Total energy (etotal) [Ha]= -6.97161994437525E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.25840E-07 Relative =-1.04114E-08 --- Iteration: ( 45/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716239142377 -6.972E+01 2.545E-06 2.247E-02 6.868E-03 7.157E-03 ETOT 2 -69.716212847220 2.630E-05 2.912E-07 8.029E-03 8.396E-03 1.601E-03 ETOT 3 -69.716198357494 1.449E-05 6.908E-07 1.935E-04 2.006E-03 7.668E-04 ETOT 4 -69.716200072754 -1.715E-06 5.385E-08 3.414E-04 8.281E-04 4.567E-04 ETOT 5 -69.716199543107 5.296E-07 1.875E-08 7.126E-05 2.896E-04 3.666E-04 ETOT 6 -69.716199552298 -9.191E-09 4.526E-08 3.003E-06 1.645E-04 3.696E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.645E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95620980E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.90848742E-07 sigma(3 1)= 1.03867910E-07 sigma(3 3)= -1.21931008E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51660815 2 1.90945 1.58399667 3 1.90945 1.51653859 4 1.90945 1.52925094 5 1.90945 1.51653859 6 1.90945 1.52925094 7 1.90945 1.50369750 8 1.90945 1.52734038 9 1.41465 4.64391646 10 1.50737 2.68165814 11 1.41465 4.64391646 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430807227194035 Compensation charge over fine fft grid = 0.430653071960489 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09561 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00106 -4.09561 33.39807 0.00000 -0.00089 -0.00110 0.00000 0.00666 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85841 0.00000 0.00000 -0.00101 0.00666 0.00000 -1.13701 -0.00002 0.00000 8.87240 0.00018 -0.00106 0.01417 0.00000 -0.00002 -1.13621 0.00000 0.00018 8.86321 Atom # 11 0.65172 -1.87941 -0.00206 0.00216 0.00102 0.01463 -0.01541 -0.00726 -1.87941 5.49056 0.00556 -0.00588 -0.00277 -0.03979 0.04210 0.01989 -0.00206 0.00556 -0.37244 0.00056 0.00110 1.30977 -0.00292 -0.00588 0.00216 -0.00588 0.00056 -0.37058 0.00021 -0.00292 1.29978 -0.00131 0.00102 -0.00277 0.00110 0.00021 -0.36989 -0.00588 -0.00131 1.29622 0.01463 -0.03979 1.30977 -0.00292 -0.00588 -2.09008 0.01452 0.03020 -0.01541 0.04210 -0.00292 1.29978 -0.00131 0.01452 -2.03879 0.00754 -0.00726 0.01989 -0.00588 -0.00131 1.29622 0.03020 0.00754 -2.02102 Augmentation waves occupancies Rhoij: Atom # 1 1.46811 -0.01093 0.00000 0.10651 -0.04624 0.00000 -0.00044 -0.00042 -0.01093 0.00015 0.00000 0.00481 -0.00073 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27468 0.00000 0.00000 0.00905 0.00000 0.00000 0.10651 0.00481 0.00000 0.84675 0.00738 0.00000 0.00365 0.00008 -0.04624 -0.00073 0.00000 0.00738 1.11157 0.00000 0.00010 0.00795 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00008 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02953 0.01312 0.01682 0.01075 0.01114 -0.00906 -0.00421 0.02953 0.00249 0.02976 -0.02798 -0.01340 0.00145 -0.00128 -0.00061 0.01312 0.02976 1.84481 -0.04769 -0.00134 0.05433 -0.00628 -0.00991 0.01682 -0.02798 -0.04769 1.81795 0.09566 -0.00617 0.03446 0.00159 0.01075 -0.01340 -0.00134 0.09566 1.77013 -0.00999 0.00161 0.02762 0.01114 0.00145 0.05433 -0.00617 -0.00999 0.00203 -0.00040 -0.00053 -0.00906 -0.00128 -0.00628 0.03446 0.00161 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00991 0.00159 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14409105912378E+00 -1.57701462734678E-18 1.29317632718951E-01 8.51826096218637E+00 -7.95442684424700E-19 -5.45544254849953E-01 1.07092849130012E+01 -3.76205259007587E+00 5.66105876691827E-01 1.49235602421252E+01 -3.60910529949176E+00 -6.96532503921196E-01 1.07092849130012E+01 3.76205259007587E+00 5.66105876691827E-01 1.49235602421252E+01 3.60910529949176E+00 -6.96532503921196E-01 1.71419960709978E+01 3.94744683962375E-16 2.21164059817862E-01 2.13658828748647E+01 3.12756024935682E-16 -8.60040458358912E-01 1.05767515476433E+01 2.15711354753307E+00 3.75928058058260E+00 9.81856430984667E+00 -2.02080571182668E-16 2.86032526861160E+00 1.05767515476433E+01 -2.15711354753307E+00 3.75928058058260E+00 Reduced coordinates (xred) 1.63081719283743E-01 1.63081719283743E-01 4.28065638303846E-03 3.35217692662060E-01 3.35217692662060E-01 -1.80585388678490E-02 6.77858827786109E-01 1.65022552470514E-01 1.87391671467035E-02 8.33277746412212E-01 3.41290971986020E-01 -2.30565333297125E-02 1.65022552470514E-01 6.77858827786109E-01 1.87391671467035E-02 3.41290971986020E-01 8.33277746412212E-01 -2.30565333297125E-02 6.74586091697653E-01 6.74586091697653E-01 7.32094552345829E-03 8.40807999519381E-01 8.40807999519381E-01 -2.84689535397432E-02 2.69198197993391E-01 5.63252055737937E-01 1.24439243702186E-01 3.86388311864546E-01 3.86388311864546E-01 9.46821354614393E-02 5.63252055737937E-01 2.69198197993391E-01 1.24439243702186E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.69625E-04 1.62369E-04 (free atoms) -1.61792180872328E-04 -1.60931542757270E-21 -9.79755537177932E-05 -2.77812246147582E-04 1.16875914986831E-20 -3.37603242109053E-04 2.13098945790938E-04 -9.80186641598095E-05 3.69624914484866E-04 1.59839682615809E-04 -9.94731850219779E-06 7.49316989425779E-05 2.13098945790938E-04 9.80186641598095E-05 3.69624914484866E-04 1.59839682615809E-04 9.94731850219780E-06 7.49316989425779E-05 -8.01372380851457E-05 -1.41261628556469E-21 -1.83372239396285E-04 -3.87189667354771E-05 3.33086949016169E-21 -6.76329646616284E-05 -1.75501041299880E-04 1.83748199202206E-05 2.23312667961569E-05 1.63585457626798E-04 -2.07920555928369E-21 -2.47191760562441E-04 -1.75501041299880E-04 -1.83748199202207E-05 2.23312667961569E-05 Reduced forces (fred) 2.05566121430996E-03 2.05566121430996E-03 2.95981866736993E-03 3.52976179804739E-03 3.52976179804739E-03 1.01989153440989E-02 -3.42658576566418E-03 -1.98849962734933E-03 -1.11662826113596E-02 -2.10382493005954E-03 -1.95788230806981E-03 -2.26366917962830E-03 -1.98849962734933E-03 -3.42658576566418E-03 -1.11662826113596E-02 -1.95788230806981E-03 -2.10382493005954E-03 -2.26366917962830E-03 1.01818895860951E-03 1.01818895860951E-03 5.53963265985590E-03 4.91946382990446E-04 4.91946382990446E-04 2.04317611627546E-03 2.36463362639806E-03 2.09504646105761E-03 -6.74622370797378E-04 -2.07844581027011E-03 -2.07844581027011E-03 7.46760553597033E-03 2.09504646105761E-03 2.36463362639806E-03 -6.74622370797378E-04 Scale of Primitive Cell (acell) [bohr] 1.46715541437108E+01 1.46715541437108E+01 3.02097671822844E+01 Real space primitive translations (rprimd) [bohr] 1.27055658884536E+01 -7.33577707185541E+00 0.00000000000000E+00 1.27055658884536E+01 7.33577707185541E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02097671822844E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63141471967534E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712313659691E+01 1.46712313659691E+01 3.02097671822844E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.95620980463620E-06 0.00000000000000E+00 1.03867909925698E-07 0.00000000000000E+00 -2.90848741867531E-07 0.00000000000000E+00 1.03867909925698E-07 0.00000000000000E+00 -1.21931008291307E-06 Total energy (etotal) [Ha]= -6.97161995522981E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.08546E-07 Relative =-1.55696E-09 --- Iteration: ( 46/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716202205318 -6.972E+01 1.058E-07 5.134E-04 1.418E-03 1.396E-03 ETOT 2 -69.716200844610 1.361E-06 3.569E-09 5.939E-05 1.287E-03 3.536E-04 ETOT 3 -69.716200719934 1.247E-07 8.500E-09 1.274E-05 2.130E-04 3.942E-04 ETOT 4 -69.716200667110 5.282E-08 4.433E-09 2.541E-06 1.092E-04 3.288E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.092E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.24064045E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.35931538E-07 sigma(3 1)= 1.39565897E-07 sigma(3 3)= -2.15443786E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51594941 2 1.90945 1.58431292 3 1.90945 1.51656810 4 1.90945 1.52891000 5 1.90945 1.51656810 6 1.90945 1.52891000 7 1.90945 1.50412817 8 1.90945 1.52729639 9 1.41465 4.64346077 10 1.50737 2.68184631 11 1.41465 4.64346077 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430780574810076 Compensation charge over fine fft grid = 0.430697812098787 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00106 -4.09573 33.39951 0.00000 -0.00090 -0.00109 0.00000 0.00668 0.01411 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85881 0.00000 0.00000 -0.00101 0.00668 0.00000 -1.13704 -0.00002 0.00000 8.87281 0.00018 -0.00106 0.01411 0.00000 -0.00002 -1.13624 0.00000 0.00018 8.86362 Atom # 11 0.65174 -1.87948 -0.00206 0.00216 0.00102 0.01463 -0.01542 -0.00727 -1.87948 5.49082 0.00555 -0.00588 -0.00278 -0.03977 0.04214 0.01990 -0.00206 0.00555 -0.37248 0.00056 0.00110 1.30999 -0.00292 -0.00588 0.00216 -0.00588 0.00056 -0.37062 0.00021 -0.00292 1.30000 -0.00131 0.00102 -0.00278 0.00110 0.00021 -0.36993 -0.00588 -0.00131 1.29643 0.01463 -0.03977 1.30999 -0.00292 -0.00588 -2.09123 0.01451 0.03020 -0.01542 0.04214 -0.00292 1.30000 -0.00131 0.01451 -2.03998 0.00753 -0.00727 0.01990 -0.00588 -0.00131 1.29643 0.03020 0.00753 -2.02216 Augmentation waves occupancies Rhoij: Atom # 1 1.46810 -0.01094 0.00000 0.10645 -0.04592 0.00000 -0.00044 -0.00041 -0.01094 0.00015 0.00000 0.00480 -0.00065 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27490 0.00000 0.00000 0.00905 0.00000 0.00000 0.10645 0.00480 0.00000 0.84677 0.00744 0.00000 0.00365 0.00008 -0.04592 -0.00065 0.00000 0.00744 1.11148 0.00000 0.00010 0.00794 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02954 0.01312 0.01680 0.01077 0.01113 -0.00907 -0.00421 0.02954 0.00249 0.02973 -0.02800 -0.01340 0.00145 -0.00128 -0.00061 0.01312 0.02973 1.84483 -0.04760 -0.00138 0.05433 -0.00627 -0.00992 0.01680 -0.02800 -0.04760 1.81804 0.09565 -0.00616 0.03447 0.00160 0.01077 -0.01340 -0.00138 0.09565 1.77022 -0.00999 0.00161 0.02762 0.01113 0.00145 0.05433 -0.00616 -0.00999 0.00203 -0.00040 -0.00053 -0.00907 -0.00128 -0.00627 0.03447 0.00161 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00992 0.00160 0.02762 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14330280442479E+00 -9.46731433652491E-17 1.29308877567516E-01 8.51758150190602E+00 -1.91686523357151E-16 -5.45791398262504E-01 1.07094719960069E+01 -3.76218987749933E+00 5.67095857630607E-01 1.49234481755941E+01 -3.60907047705974E+00 -6.96761131885315E-01 1.07094719960069E+01 3.76218987749933E+00 5.67095857630607E-01 1.49234481755941E+01 3.60907047705974E+00 -6.96761131885315E-01 1.71416205981504E+01 2.55323565207944E-16 2.21471193293249E-01 2.13654604230990E+01 4.18743136985034E-16 -8.59403101317476E-01 1.05775583824200E+01 2.15693671865918E+00 3.75859612566003E+00 9.81903464863897E+00 -4.66889189308253E-16 2.85948073395777E+00 1.05775583824200E+01 -2.15693671865918E+00 3.75859612566002E+00 Reduced coordinates (xred) 1.63050737848313E-01 1.63050737848313E-01 4.28036758491660E-03 3.35191033367333E-01 3.35191033367333E-01 -1.80667240579003E-02 6.77875707978109E-01 1.65020596414582E-01 1.87719418202755E-02 8.33271160175157E-01 3.41289016152329E-01 -2.30641068073188E-02 1.65020596414582E-01 6.77875707978109E-01 1.87719418202755E-02 3.41289016152329E-01 8.33271160175157E-01 -2.30641068073188E-02 6.74571475553132E-01 6.74571475553132E-01 7.33111395441704E-03 8.40791573991377E-01 8.40791573991377E-01 -2.84478625633065E-02 2.69242065495833E-01 5.63271887887119E-01 1.24416616428120E-01 3.86406912550287E-01 3.86406912550287E-01 9.46542021984197E-02 5.63271887887119E-01 2.69242065495833E-01 1.24416616428119E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.28758E-04 1.34610E-04 (free atoms) -1.10648418372822E-04 4.87658534482037E-21 -8.63822093174803E-05 -2.17386313045807E-04 -3.64324715943761E-21 -3.14088077941241E-04 1.55473056892262E-04 -1.19336548890811E-04 3.28757635565280E-04 1.25968582082539E-04 9.97647179212583E-07 6.40258462271234E-05 1.55473056892262E-04 1.19336548890811E-04 3.28757635565280E-04 1.25968582082539E-04 -9.97647179212589E-07 6.40258462271234E-05 -6.96327224090397E-05 8.87081636265865E-22 -1.75877895957228E-04 1.64440630402893E-06 -4.79032290408962E-22 -5.32528742068576E-05 -1.27260814092794E-04 2.57631606343227E-05 -8.62275689463031E-06 8.76613977596267E-05 5.37010331163339E-22 -1.38720392372739E-04 -1.27260814092794E-04 -2.57631606343227E-05 -8.62275689463031E-06 Reduced forces (fred) 1.40585043710683E-03 1.40585043710683E-03 2.60958581407985E-03 2.76201546945524E-03 2.76201546945524E-03 9.48852546193452E-03 -2.85079881218648E-03 -1.09994658850888E-03 -9.93168927745843E-03 -1.59318322486881E-03 -1.60782025600810E-03 -1.93420545004455E-03 -1.09994658850888E-03 -2.85079881218648E-03 -9.93168927745843E-03 -1.60782025600810E-03 -1.59318322486881E-03 -1.93420545004455E-03 8.84722933009694E-04 8.84722933009694E-04 5.31322903091479E-03 -2.08931076945979E-05 -2.08931076945979E-05 1.60875655053515E-03 1.80591303381509E-03 1.42792751718314E-03 2.60491416557611E-04 -1.11378740130313E-03 -1.11378740130313E-03 4.19070976442642E-03 1.42792751718314E-03 1.80591303381509E-03 2.60491416557611E-04 Scale of Primitive Cell (acell) [bohr] 1.46715506686855E+01 1.46715506686855E+01 3.02097600269617E+01 Real space primitive translations (rprimd) [bohr] 1.27055628790817E+01 -7.33577533434277E+00 0.00000000000000E+00 1.27055628790817E+01 7.33577533434277E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02097600269617E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63141071819661E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712278910202E+01 1.46712278910202E+01 3.02097600269617E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.24064045161118E-06 0.00000000000000E+00 1.39565896947642E-07 0.00000000000000E+00 9.35931537624846E-07 0.00000000000000E+00 1.39565896947642E-07 0.00000000000000E+00 -2.15443785888772E-07 Total energy (etotal) [Ha]= -6.97162006671099E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.11481E-06 Relative =-1.59907E-08 --- Iteration: ( 47/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716268122210 -6.972E+01 4.692E-06 2.737E-02 1.044E-02 1.045E-02 ETOT 2 -69.716201518730 6.660E-05 1.162E-07 2.714E-03 9.846E-03 1.523E-03 ETOT 3 -69.716196960957 4.558E-06 3.451E-07 6.178E-04 1.546E-03 3.977E-04 ETOT 4 -69.716195156471 1.804E-06 2.086E-07 1.266E-04 6.820E-04 3.153E-04 ETOT 5 -69.716195004155 1.523E-07 5.431E-08 2.295E-05 2.669E-04 5.822E-04 ETOT 6 -69.716194891669 1.125E-07 4.671E-08 1.721E-05 6.282E-05 5.914E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 6.282E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.03982994E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.48851648E-06 sigma(3 1)= 3.07292553E-07 sigma(3 3)= 8.20753542E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51612828 2 1.90945 1.58413619 3 1.90945 1.51911593 4 1.90945 1.52960412 5 1.90945 1.51911593 6 1.90945 1.52960412 7 1.90945 1.50222353 8 1.90945 1.52562433 9 1.41465 4.64239914 10 1.50737 2.68682610 11 1.41465 4.64239914 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431348424934706 Compensation charge over fine fft grid = 0.431540371808795 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09575 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00104 -4.09575 33.39979 0.00000 -0.00090 -0.00108 0.00000 0.00668 0.01396 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85890 0.00000 0.00000 -0.00101 0.00668 0.00000 -1.13705 -0.00002 0.00000 8.87291 0.00016 -0.00104 0.01396 0.00000 -0.00002 -1.13625 0.00000 0.00016 8.86376 Atom # 11 0.65180 -1.87969 -0.00205 0.00217 0.00102 0.01456 -0.01549 -0.00729 -1.87969 5.49150 0.00553 -0.00591 -0.00279 -0.03959 0.04232 0.01998 -0.00205 0.00553 -0.37262 0.00056 0.00110 1.31074 -0.00289 -0.00589 0.00217 -0.00591 0.00056 -0.37076 0.00021 -0.00289 1.30077 -0.00129 0.00102 -0.00279 0.00110 0.00021 -0.37007 -0.00589 -0.00129 1.29715 0.01456 -0.03959 1.31074 -0.00289 -0.00589 -2.09514 0.01438 0.03022 -0.01549 0.04232 -0.00289 1.30077 -0.00129 0.01438 -2.04400 0.00746 -0.00729 0.01998 -0.00589 -0.00129 1.29715 0.03022 0.00746 -2.02591 Augmentation waves occupancies Rhoij: Atom # 1 1.46834 -0.01095 0.00000 0.10650 -0.04538 0.00000 -0.00044 -0.00041 -0.01095 0.00015 0.00000 0.00478 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27581 0.00000 0.00000 0.00906 0.00000 0.00000 0.10650 0.00478 0.00000 0.84676 0.00779 0.00000 0.00365 0.00008 -0.04538 -0.00048 0.00000 0.00779 1.11070 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00288 0.02962 0.01311 0.01643 0.01081 0.01109 -0.00914 -0.00423 0.02962 0.00249 0.02960 -0.02811 -0.01344 0.00144 -0.00128 -0.00061 0.01311 0.02960 1.84552 -0.04686 -0.00156 0.05438 -0.00619 -0.00994 0.01643 -0.02811 -0.04686 1.81956 0.09546 -0.00608 0.03457 0.00161 0.01081 -0.01344 -0.00156 0.09546 1.77160 -0.01001 0.00163 0.02766 0.01109 0.00144 0.05438 -0.00608 -0.01001 0.00203 -0.00040 -0.00053 -0.00914 -0.00128 -0.00619 0.03457 0.00163 -0.00040 0.00113 0.00018 -0.00423 -0.00061 -0.00994 0.00161 0.02766 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13944277580505E+00 3.36080201872332E-17 1.29103274904903E-01 8.51410000670807E+00 1.31223760857994E-16 -5.47971625944741E-01 1.07105226518062E+01 -3.76354091623959E+00 5.74538982890759E-01 1.49221557042325E+01 -3.60924374079136E+00 -6.99217391111000E-01 1.07105226518062E+01 3.76354091623959E+00 5.74538982890759E-01 1.49221557042325E+01 3.60924374079136E+00 -6.99217391111000E-01 1.71383435635273E+01 -7.88099826350660E-17 2.22256410974188E-01 2.13630884863527E+01 -2.21510209545590E-16 -8.53608558932620E-01 1.05829041292876E+01 2.15602590858032E+00 3.75378263677389E+00 9.82161591745751E+00 -1.48704720739909E-16 2.85492637050686E+00 1.05829041292876E+01 -2.15602590858032E+00 3.75378263677389E+00 Reduced coordinates (xred) 1.62899080631679E-01 1.62899080631679E-01 4.27356819969168E-03 3.35054532364969E-01 3.35054532364969E-01 -1.81389210823330E-02 6.78010163259594E-01 1.64970106095464E-01 1.90183520020985E-02 8.33233364927046E-01 3.41226859270395E-01 -2.31454485529077E-02 1.64970106095464E-01 6.78010163259594E-01 1.90183520020985E-02 3.41226859270395E-01 8.33233364927046E-01 -2.31454485529077E-02 6.74443532923456E-01 6.74443532923456E-01 7.35711724444271E-03 8.40699500478842E-01 8.40699500478842E-01 -2.82560949373758E-02 2.69514922640008E-01 5.63421028619213E-01 1.24257468425089E-01 3.86509076202926E-01 3.86509076202926E-01 9.45035868257120E-02 5.63421028619213E-01 2.69514922640008E-01 1.24257468425089E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.91410E-04 2.24687E-04 (free atoms) 1.03820373988306E-04 -2.27159403845308E-21 5.80254464749152E-06 2.03558153862566E-04 -9.63555946486746E-21 -1.05292965718462E-04 -3.11524960634728E-05 -1.87390865548786E-04 -4.85737756586836E-04 -4.68177550798832E-05 4.76221682294158E-05 7.27493754483222E-05 -3.11524960634728E-05 1.87390865548786E-04 -4.85737756586836E-04 -4.68177550798832E-05 -4.76221682294158E-05 7.27493754483222E-05 1.96817064065635E-05 5.08194763604745E-21 -8.37962552321753E-05 1.40653987136653E-04 1.39167713180559E-20 5.47008045523330E-05 5.97801762783463E-05 1.78984119471940E-04 5.91410295308955E-04 -4.31334071664071E-04 -1.29068613931732E-20 -2.28257956590070E-04 5.97801762783463E-05 -1.78984119471940E-04 5.91410295308955E-04 Reduced forces (fred) -1.31909429881614E-03 -1.31909429881614E-03 -1.75293216761376E-04 -2.58631701970070E-03 -2.58631701970070E-03 3.18087042572151E-03 -9.78845814343254E-04 1.77046461463475E-03 1.46739989137989E-02 9.44190032943240E-04 2.45500033405392E-04 -2.19773785717106E-03 1.77046461463475E-03 -9.78845814343254E-04 1.46739989137989E-02 2.45500033405392E-04 9.44190032943240E-04 -2.19773785717106E-03 -2.50066780868995E-04 -2.50066780868995E-04 2.53146094077111E-03 -1.78708538035718E-03 -1.78708538035718E-03 -1.65249568455436E-03 5.53445664871226E-04 -2.07252494924891E-03 -1.78663361315658E-02 5.48033389748057E-03 5.48033389748057E-03 6.89560768469904E-03 -2.07252494924891E-03 5.53445664871226E-04 -1.78663361315658E-02 Scale of Primitive Cell (acell) [bohr] 1.46715285236902E+01 1.46715285236902E+01 3.02097144288508E+01 Real space primitive translations (rprimd) [bohr] 1.27055437015157E+01 -7.33576426184511E+00 0.00000000000000E+00 1.27055437015157E+01 7.33576426184511E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02097144288508E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63138521836121E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712057465121E+01 1.46712057465121E+01 3.02097144288508E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.03982994164292E-06 0.00000000000000E+00 3.07292553398128E-07 0.00000000000000E+00 2.48851648110897E-06 0.00000000000000E+00 3.07292553398128E-07 0.00000000000000E+00 8.20753541844139E-07 Total energy (etotal) [Ha]= -6.97161948916688E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.77544E-06 Relative = 8.28422E-08 --- Iteration: ( 48/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716302825524 -6.972E+01 3.732E-06 5.173E-02 1.111E-02 1.170E-02 ETOT 2 -69.716235421989 6.740E-05 6.740E-07 2.005E-02 1.322E-02 2.024E-03 ETOT 3 -69.716199418852 3.600E-05 1.564E-06 4.576E-04 3.015E-03 1.499E-03 ETOT 4 -69.716203119798 -3.701E-06 1.238E-07 7.836E-04 1.294E-03 9.970E-04 ETOT 5 -69.716201761657 1.358E-06 3.513E-08 1.685E-04 4.362E-04 5.608E-04 ETOT 6 -69.716201722874 3.878E-08 7.478E-08 1.464E-05 2.938E-04 3.040E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.938E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.64736124E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.81577741E-07 sigma(3 1)= 1.52560750E-07 sigma(3 3)= -1.81676077E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51608433 2 1.90945 1.58309501 3 1.90945 1.51690459 4 1.90945 1.52911799 5 1.90945 1.51690459 6 1.90945 1.52911799 7 1.90945 1.50368076 8 1.90945 1.52675385 9 1.41465 4.64321263 10 1.50737 2.68052317 11 1.41465 4.64321263 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431226619054810 Compensation charge over fine fft grid = 0.430895358915122 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09553 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00106 -4.09553 33.39706 0.00000 -0.00089 -0.00109 0.00000 0.00663 0.01412 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13579 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13699 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13620 0.00000 0.00000 -1.13579 0.00000 0.00000 8.85815 0.00000 0.00000 -0.00101 0.00663 0.00000 -1.13699 -0.00002 0.00000 8.87214 0.00017 -0.00106 0.01412 0.00000 -0.00002 -1.13620 0.00000 0.00017 8.86297 Atom # 11 0.65172 -1.87942 -0.00205 0.00217 0.00102 0.01460 -0.01544 -0.00727 -1.87942 5.49062 0.00555 -0.00589 -0.00278 -0.03971 0.04219 0.01990 -0.00205 0.00555 -0.37247 0.00056 0.00110 1.30992 -0.00291 -0.00589 0.00217 -0.00589 0.00056 -0.37061 0.00021 -0.00291 1.29993 -0.00131 0.00102 -0.00278 0.00110 0.00021 -0.36992 -0.00589 -0.00131 1.29635 0.01460 -0.03971 1.30992 -0.00291 -0.00589 -2.09080 0.01450 0.03021 -0.01544 0.04219 -0.00291 1.29993 -0.00131 0.01450 -2.03953 0.00751 -0.00727 0.01990 -0.00589 -0.00131 1.29635 0.03021 0.00751 -2.02168 Augmentation waves occupancies Rhoij: Atom # 1 1.46813 -0.01093 0.00000 0.10644 -0.04592 0.00000 -0.00044 -0.00041 -0.01093 0.00015 0.00000 0.00480 -0.00064 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27512 0.00000 0.00000 0.00906 0.00000 0.00000 0.10644 0.00480 0.00000 0.84684 0.00750 0.00000 0.00365 0.00008 -0.04592 -0.00064 0.00000 0.00750 1.11126 0.00000 0.00010 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01312 0.01667 0.01074 0.01112 -0.00909 -0.00421 0.02958 0.00249 0.02969 -0.02804 -0.01341 0.00145 -0.00128 -0.00061 0.01312 0.02969 1.84512 -0.04737 -0.00138 0.05436 -0.00625 -0.00992 0.01667 -0.02804 -0.04737 1.81876 0.09556 -0.00614 0.03452 0.00160 0.01074 -0.01341 -0.00138 0.09556 1.77064 -0.00999 0.00161 0.02764 0.01112 0.00145 0.05436 -0.00614 -0.00999 0.00203 -0.00040 -0.00053 -0.00909 -0.00128 -0.00625 0.03452 0.00161 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00992 0.00160 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14294735661224E+00 2.23761483476395E-16 1.28911564885674E-01 8.51713921015037E+00 6.84887583803702E-17 -5.46962710996714E-01 1.07098772064606E+01 -3.76261044748929E+00 5.69831753353974E-01 1.49233912191155E+01 -3.60918410010084E+00 -6.96680745734851E-01 1.07098772064606E+01 3.76261044748930E+00 5.69831753353974E-01 1.49233912191155E+01 3.60918410010084E+00 -6.96680745734849E-01 1.71417497423155E+01 2.37818119544634E-16 2.20624088114018E-01 2.13659784487502E+01 -4.05680661755641E-16 -8.59200492344467E-01 1.05775822988558E+01 2.15666893115859E+00 3.75756030038014E+00 9.81870706821827E+00 -6.84213595947063E-15 2.85815102577149E+00 1.05775822988558E+01 -2.15666893115859E+00 3.75756030038010E+00 Reduced coordinates (xred) 1.63036424658224E-01 1.63036424658224E-01 4.26720727182864E-03 3.35172959155043E-01 3.35172959155043E-01 -1.81054605911751E-02 6.77918967181093E-01 1.65007547674633E-01 1.88624674891458E-02 8.33275000577964E-01 3.41278349349260E-01 -2.30613998595026E-02 1.65007547674632E-01 6.77918967181093E-01 1.88624674891458E-02 3.41278349349260E-01 8.33275000577964E-01 -2.30613998595026E-02 6.74575211754188E-01 6.74575211754188E-01 7.30305860436671E-03 8.40810282092836E-01 8.40810282092836E-01 -2.84410990754988E-02 2.69260721576787E-01 5.63253453039106E-01 1.24382080477704E-01 3.86393250354441E-01 3.86393250354440E-01 9.46099975744841E-02 5.63253453039106E-01 2.69260721576787E-01 1.24382080477703E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.03973E-04 1.24942E-04 (free atoms) -6.76670437973712E-05 5.59497712306146E-22 -4.88020444249085E-05 -6.01634309687103E-05 -8.17065645059021E-22 -2.72800538270388E-04 1.37422397876741E-04 -8.64148109801810E-05 2.39058657016373E-07 8.16773232610946E-05 3.85540739365523E-05 8.99480853701005E-05 1.37422397876741E-04 8.64148109801810E-05 2.39058657016373E-07 8.16773232610947E-05 -3.85540739365523E-05 8.99480853701005E-05 -5.53947637744183E-05 -1.87302561231333E-21 -1.32177247129967E-04 4.20837054834458E-05 3.03476171245808E-21 1.09689254884017E-05 -1.37948738491432E-04 1.24889911000525E-04 2.83204758445669E-04 -2.11604322357532E-05 -1.23735867707648E-22 -3.03972900608710E-04 -1.37948738491432E-04 -1.24889911000525E-04 2.83204758445669E-04 Reduced forces (fred) 8.59749595275311E-04 8.59749595275311E-04 1.47430099258787E-03 7.64411780432062E-04 7.64411780432062E-04 8.24125524022642E-03 -2.37995330487003E-03 -1.11211149731306E-03 -7.22191907079360E-06 -7.54933848193148E-04 -1.32058302608251E-03 -2.71731549579988E-03 -1.11211149731306E-03 -2.37995330487003E-03 -7.22191907079360E-06 -1.32058302608251E-03 -7.54933848193148E-04 -2.71731549579988E-03 7.03823058652339E-04 7.03823058652339E-04 3.99305088419169E-03 -5.34698233092953E-04 -5.34698233092953E-04 -3.31369267942371E-04 2.66888602487152E-03 8.36553711550250E-04 -8.55556486213420E-03 2.68855738770226E-04 2.68855738770226E-04 9.18296670494612E-03 8.36553711550250E-04 2.66888602487152E-03 -8.55556486213420E-03 Scale of Primitive Cell (acell) [bohr] 1.46715799430233E+01 1.46715799430233E+01 3.02098203048926E+01 Real space primitive translations (rprimd) [bohr] 1.27055882306582E+01 -7.33578997151165E+00 0.00000000000000E+00 1.27055882306582E+01 7.33578997151165E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02098203048926E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63144442754720E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712571647139E+01 1.46712571647139E+01 3.02098203048926E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.64736124337955E-06 0.00000000000000E+00 1.52560749569694E-07 0.00000000000000E+00 -7.81577741364181E-07 0.00000000000000E+00 1.52560749569694E-07 0.00000000000000E+00 -1.81676076675801E-06 Total energy (etotal) [Ha]= -6.97162017228741E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.83121E-06 Relative =-9.79859E-08 --- Iteration: ( 49/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716239384508 -6.972E+01 2.322E-06 1.988E-02 5.970E-03 6.254E-03 ETOT 2 -69.716213896510 2.549E-05 2.757E-07 6.610E-03 7.414E-03 1.634E-03 ETOT 3 -69.716201890248 1.201E-05 6.095E-07 1.739E-04 1.923E-03 7.872E-04 ETOT 4 -69.716203283880 -1.394E-06 4.746E-08 2.971E-04 8.134E-04 4.649E-04 ETOT 5 -69.716202861452 4.224E-07 1.593E-08 6.325E-05 2.613E-04 4.165E-04 ETOT 6 -69.716202867678 -6.226E-09 4.419E-08 1.980E-06 1.404E-04 3.927E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.404E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.31291458E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.29413182E-08 sigma(3 1)= 6.46392076E-08 sigma(3 3)= -1.06784953E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51714861 2 1.90945 1.58368793 3 1.90945 1.51621583 4 1.90945 1.52884803 5 1.90945 1.51621583 6 1.90945 1.52884803 7 1.90945 1.50429846 8 1.90945 1.52710476 9 1.41465 4.64529068 10 1.50737 2.68270579 11 1.41465 4.64529068 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430846076632411 Compensation charge over fine fft grid = 0.430730745431918 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09563 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00107 -4.09563 33.39835 0.00000 -0.00089 -0.00110 0.00000 0.00660 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85850 0.00000 0.00000 -0.00101 0.00660 0.00000 -1.13702 -0.00002 0.00000 8.87249 0.00018 -0.00107 0.01418 0.00000 -0.00002 -1.13622 0.00000 0.00018 8.86331 Atom # 11 0.65173 -1.87945 -0.00206 0.00217 0.00102 0.01462 -0.01543 -0.00724 -1.87945 5.49070 0.00555 -0.00589 -0.00277 -0.03977 0.04217 0.01983 -0.00206 0.00555 -0.37247 0.00056 0.00110 1.30991 -0.00293 -0.00588 0.00217 -0.00589 0.00056 -0.37060 0.00021 -0.00293 1.29991 -0.00131 0.00102 -0.00277 0.00110 0.00021 -0.36992 -0.00588 -0.00131 1.29636 0.01462 -0.03977 1.30991 -0.00293 -0.00588 -2.09080 0.01455 0.03019 -0.01543 0.04217 -0.00293 1.29991 -0.00131 0.01455 -2.03950 0.00755 -0.00724 0.01983 -0.00588 -0.00131 1.29636 0.03019 0.00755 -2.02176 Augmentation waves occupancies Rhoij: Atom # 1 1.46792 -0.01093 0.00000 0.10640 -0.04602 0.00000 -0.00044 -0.00042 -0.01093 0.00015 0.00000 0.00481 -0.00070 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10640 0.00481 0.00000 0.84705 0.00727 0.00000 0.00365 0.00008 -0.04602 -0.00070 0.00000 0.00727 1.11166 0.00000 0.00010 0.00795 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00008 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02954 0.01312 0.01681 0.01071 0.01113 -0.00908 -0.00420 0.02954 0.00249 0.02974 -0.02803 -0.01336 0.00145 -0.00128 -0.00061 0.01312 0.02974 1.84486 -0.04761 -0.00127 0.05433 -0.00629 -0.00990 0.01681 -0.02803 -0.04761 1.81846 0.09556 -0.00618 0.03448 0.00158 0.01071 -0.01336 -0.00127 0.09556 1.76998 -0.00998 0.00160 0.02761 0.01113 0.00145 0.05433 -0.00618 -0.00998 0.00203 -0.00040 -0.00053 -0.00908 -0.00128 -0.00629 0.03448 0.00160 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00990 0.00158 0.02761 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14536593321951E+00 6.50446079718408E-17 1.28340078084590E-01 8.51915821074672E+00 2.09315066302871E-16 -5.47184863846874E-01 1.07097088842492E+01 -3.76196656918037E+00 5.68362413409954E-01 1.49245642830444E+01 -3.60905604348394E+00 -6.93924921330219E-01 1.07097088842492E+01 3.76196656918037E+00 5.68362413409954E-01 1.49245642830444E+01 3.60905604348394E+00 -6.93924921330219E-01 1.71452793730651E+01 1.56137102825727E-16 2.18602161539996E-01 2.13691850923898E+01 -3.07913203434649E-16 -8.64555899667193E-01 1.05727490457154E+01 2.15695945031787E+00 3.75978224242059E+00 9.81584166617769E+00 1.62275327810324E-16 2.85934940029947E+00 1.05727490457154E+01 -2.15695945031787E+00 3.75978224242059E+00 Reduced coordinates (xred) 1.63130805768969E-01 1.63130805768969E-01 4.24826927513027E-03 3.35250775391280E-01 3.35250775391280E-01 -1.81127258109104E-02 6.77865147158094E-01 1.65044003919807E-01 1.88137377977668E-02 8.33308366665988E-01 3.41331574157243E-01 -2.29700648973528E-02 1.65044003919807E-01 6.77865147158094E-01 1.88137377977668E-02 3.41331574157243E-01 8.33308366665988E-01 -2.29700648973528E-02 6.74710817891521E-01 6.74710817891521E-01 7.23609382359363E-03 8.40932366142254E-01 8.40932366142254E-01 -2.86182330570808E-02 2.69049404464426E-01 5.63080303168460E-01 1.24455023092070E-01 3.86278602685518E-01 3.86278602685518E-01 9.46492037829991E-02 5.63080303168460E-01 2.69049404464426E-01 1.24455023092070E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.92694E-04 1.42772E-04 (free atoms) -1.58552742566699E-04 1.05078251664609E-20 -7.77511850232207E-05 -2.01640648141992E-04 6.40073095694006E-21 -3.92694381394892E-04 1.96882651856365E-04 -1.75747295389395E-04 2.17180090006949E-04 1.28122865897857E-04 6.14285484608687E-05 8.62073296955393E-05 1.96882651856365E-04 1.75747295389395E-04 2.17180090006949E-04 1.28122865897857E-04 -6.14285484608687E-05 8.62073296955393E-05 -1.17430999501621E-04 -2.76510140998082E-21 -1.49904122802031E-04 6.14625624641581E-06 -4.47909223271824E-23 1.36801068316627E-05 -1.57302830838100E-04 7.00061082544245E-05 8.50626220233401E-05 1.36072760131654E-04 6.72118352944777E-21 -1.70230501063175E-04 -1.57302830838100E-04 -7.00061082544245E-05 8.50626220233401E-05 Reduced forces (fred) 2.01451569664087E-03 2.01451569664087E-03 2.34886079737579E-03 2.56197555581228E-03 2.56197555581228E-03 1.18632846243144E-02 -3.79077366138175E-03 -1.21227057664619E-03 -6.56100352985638E-03 -1.17725519572546E-03 -2.07851345603742E-03 -2.60432065579230E-03 -1.21227057664619E-03 -3.79077366138175E-03 -6.56100352985638E-03 -2.07851345603742E-03 -1.17725519572546E-03 -2.60432065579230E-03 1.49203721070119E-03 1.49203721070119E-03 4.52859872565981E-03 -7.80921823460286E-05 -7.80921823460286E-05 -4.13275587133607E-04 2.51218736986782E-03 1.48508214082623E-03 -2.56973907385395E-03 -1.72889290171154E-03 -1.72889290171154E-03 5.14265795878884E-03 1.48508214082623E-03 2.51218736986782E-03 -2.56973907385395E-03 Scale of Primitive Cell (acell) [bohr] 1.46716515837271E+01 1.46716515837271E+01 3.02099678181663E+01 Real space primitive translations (rprimd) [bohr] 1.27056502715076E+01 -7.33582579186353E+00 0.00000000000000E+00 1.27056502715076E+01 7.33582579186353E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02099678181663E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63152692226424E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713288038416E+01 1.46713288038416E+01 3.02099678181663E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.31291457837969E-06 0.00000000000000E+00 6.46392076071657E-08 0.00000000000000E+00 -1.29413182113386E-08 0.00000000000000E+00 6.46392076071657E-08 0.00000000000000E+00 -1.06784952552444E-06 Total energy (etotal) [Ha]= -6.97162028676784E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.14480E-06 Relative =-1.64209E-08 --- Iteration: ( 50/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211820968 -6.972E+01 6.718E-07 3.663E-03 3.636E-03 3.793E-03 ETOT 2 -69.716205569571 6.251E-06 5.488E-08 6.839E-04 2.891E-03 9.025E-04 ETOT 3 -69.716204346245 1.223E-06 8.861E-08 5.808E-05 7.638E-04 3.901E-04 ETOT 4 -69.716204406323 -6.008E-08 1.571E-08 4.637E-05 3.418E-04 3.808E-04 ETOT 5 -69.716204365349 4.097E-08 4.838E-09 5.969E-06 9.929E-05 3.737E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.929E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.97038871E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.95318113E-07 sigma(3 1)= 5.03420434E-08 sigma(3 3)= -4.20469596E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51724255 2 1.90945 1.58276746 3 1.90945 1.51623958 4 1.90945 1.52818098 5 1.90945 1.51623958 6 1.90945 1.52818098 7 1.90945 1.50385817 8 1.90945 1.52609188 9 1.41465 4.64348608 10 1.50737 2.68373110 11 1.41465 4.64348608 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430683399607580 Compensation charge over fine fft grid = 0.430809642901974 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00107 -4.09568 33.39896 0.00000 -0.00089 -0.00110 0.00000 0.00657 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85868 0.00000 0.00000 -0.00100 0.00657 0.00000 -1.13703 -0.00002 0.00000 8.87266 0.00019 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00019 8.86348 Atom # 11 0.65174 -1.87949 -0.00206 0.00217 0.00101 0.01463 -0.01544 -0.00722 -1.87949 5.49085 0.00556 -0.00589 -0.00276 -0.03978 0.04219 0.01976 -0.00206 0.00556 -0.37249 0.00057 0.00110 1.31002 -0.00293 -0.00588 0.00217 -0.00589 0.00057 -0.37062 0.00021 -0.00293 1.30002 -0.00132 0.00101 -0.00276 0.00110 0.00021 -0.36994 -0.00588 -0.00132 1.29647 0.01463 -0.03978 1.31002 -0.00293 -0.00588 -2.09137 0.01458 0.03018 -0.01544 0.04219 -0.00293 1.30002 -0.00132 0.01458 -2.04006 0.00757 -0.00722 0.01976 -0.00588 -0.00132 1.29647 0.03018 0.00757 -2.02235 Augmentation waves occupancies Rhoij: Atom # 1 1.46776 -0.01094 0.00000 0.10634 -0.04592 0.00000 -0.00044 -0.00042 -0.01094 0.00015 0.00000 0.00481 -0.00070 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27504 0.00000 0.00000 0.00906 0.00000 0.00000 0.10634 0.00481 0.00000 0.84719 0.00718 0.00000 0.00365 0.00008 -0.04592 -0.00070 0.00000 0.00718 1.11182 0.00000 0.00009 0.00795 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00365 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00008 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02952 0.01311 0.01685 0.01069 0.01113 -0.00908 -0.00418 0.02952 0.00249 0.02974 -0.02804 -0.01332 0.00145 -0.00128 -0.00060 0.01311 0.02974 1.84478 -0.04763 -0.00121 0.05432 -0.00630 -0.00989 0.01685 -0.02804 -0.04763 1.81860 0.09551 -0.00619 0.03447 0.00158 0.01069 -0.01332 -0.00121 0.09551 1.76974 -0.00997 0.00159 0.02759 0.01113 0.00145 0.05432 -0.00619 -0.00997 0.00203 -0.00040 -0.00052 -0.00908 -0.00128 -0.00630 0.03447 0.00159 -0.00040 0.00113 0.00018 -0.00418 -0.00060 -0.00989 0.00158 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14653565788541E+00 2.91601651912697E-16 1.27735934388920E-01 8.52003086313786E+00 5.33361238073312E-17 -5.48294114833422E-01 1.07100590264749E+01 -3.76206891342270E+00 5.69084068880173E-01 1.49252551784690E+01 -3.60912711921237E+00 -6.92577439289339E-01 1.07100590264749E+01 3.76206891342270E+00 5.69084068880173E-01 1.49252551784690E+01 3.60912711921236E+00 -6.92577439289339E-01 1.71468067298730E+01 -3.98950599219629E-16 2.16697582742922E-01 2.13709741104453E+01 3.58082850831232E-16 -8.66843921378753E-01 1.05699865616401E+01 2.15705755533875E+00 3.76070099076265E+00 9.81437299772020E+00 -4.08405158865467E-15 2.85931000320383E+00 1.05699865616401E+01 -2.15705755533875E+00 3.76070099076265E+00 Reduced coordinates (xred) 1.63176290469630E-01 1.63176290469630E-01 4.22825694434532E-03 3.35283992623997E-01 3.35283992623997E-01 -1.81493830195772E-02 6.77883629513823E-01 1.65050254017367E-01 1.88375626457046E-02 8.33337606229815E-01 3.41352774017488E-01 -2.29253841621099E-02 1.65050254017367E-01 6.77883629513824E-01 1.88375626457046E-02 3.41352774017488E-01 8.33337606229815E-01 -2.29253841621099E-02 6.74768661463101E-01 6.74768661463101E-01 7.17302506486447E-03 8.40999949544223E-01 8.40999949544223E-01 -2.86938741847978E-02 2.68933105436700E-01 5.62976391910706E-01 1.24485017907207E-01 3.86219512186706E-01 3.86219512186705E-01 9.46475824122625E-02 5.62976391910706E-01 2.68933105436700E-01 1.24485017907207E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.73716E-04 1.27213E-04 (free atoms) -1.69421482776343E-04 -7.05602744810270E-21 -7.04451809805005E-05 -1.47196708116269E-04 -1.23463559124507E-20 -3.73716453277438E-04 1.65475783035772E-04 -2.16119902843459E-04 1.78923669467539E-04 1.02348494547272E-04 7.82276712326264E-05 9.01058077306009E-05 1.65475783035772E-04 2.16119902843459E-04 1.78923669467539E-04 1.02348494547272E-04 -7.82276712326264E-05 9.01058077306009E-05 -1.09433668665309E-04 -5.29999262115857E-21 -1.18961069833506E-04 2.19033629354545E-06 9.31208501723101E-22 3.32167080471598E-05 -1.01588799153190E-04 -1.12163897276533E-05 5.63104407668363E-05 9.13905664046683E-05 5.92763470718925E-21 -1.20773839885668E-04 -1.01588799153190E-04 1.12163897276533E-05 5.63104407668363E-05 Reduced forces (fred) 2.15261732425115E-03 2.15261732425115E-03 2.12815378397824E-03 1.87023616351010E-03 1.87023616351010E-03 1.12899998709274E-02 -3.68790774700820E-03 -5.17061203441408E-04 -5.40529641518015E-03 -7.26542044650128E-04 -1.87427502840461E-03 -2.72210267631187E-03 -5.17061203441408E-04 -3.68790774700820E-03 -5.40529641518015E-03 -1.87427502840461E-03 -7.26542044650128E-04 -2.72210267631187E-03 1.39043058273952E-03 1.39043058273952E-03 3.59382213784579E-03 -2.78297402086033E-05 -2.78297402086033E-05 -1.00347904481119E-03 1.20847432331633E-03 1.37303783704782E-03 -1.70114230565462E-03 -1.16118046715197E-03 -1.16118046715197E-03 3.64858604635301E-03 1.37303783704782E-03 1.20847432331633E-03 -1.70114230565462E-03 Scale of Primitive Cell (acell) [bohr] 1.46717007635502E+01 1.46717007635502E+01 3.02100690828990E+01 Real space primitive translations (rprimd) [bohr] 1.27056928612345E+01 -7.33585038177512E+00 0.00000000000000E+00 1.27056928612345E+01 7.33585038177512E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02100690828990E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63158355360362E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713779825828E+01 1.46713779825828E+01 3.02100690828990E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.97038871063494E-06 0.00000000000000E+00 5.03420433574110E-08 0.00000000000000E+00 6.95318113255931E-07 0.00000000000000E+00 5.03420433574110E-08 0.00000000000000E+00 -4.20469596187646E-07 Total energy (etotal) [Ha]= -6.97162043653493E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.49767E-06 Relative =-2.14824E-08 --- Iteration: ( 51/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716243519342 -6.972E+01 3.200E-06 1.724E-02 8.709E-03 8.811E-03 ETOT 2 -69.716211679883 3.184E-05 3.930E-07 2.109E-03 6.936E-03 1.875E-03 ETOT 3 -69.716207917411 3.762E-06 3.294E-07 3.115E-04 1.748E-03 5.472E-04 ETOT 4 -69.716207882315 3.510E-08 5.464E-08 1.697E-04 6.238E-04 1.776E-04 ETOT 5 -69.716207761562 1.208E-07 2.018E-08 1.646E-05 1.857E-04 2.010E-04 ETOT 6 -69.716207813142 -5.158E-08 2.559E-08 2.327E-06 9.165E-05 2.086E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 9.165E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.61928243E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.28519738E-07 sigma(3 1)= 4.86440716E-08 sigma(3 3)= -8.31302795E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51637330 2 1.90945 1.58193862 3 1.90945 1.51628784 4 1.90945 1.52895665 5 1.90945 1.51628784 6 1.90945 1.52895665 7 1.90945 1.50352823 8 1.90945 1.52875402 9 1.41465 4.64247531 10 1.50737 2.68547144 11 1.41465 4.64247531 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430715810801635 Compensation charge over fine fft grid = 0.430653672705677 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00107 -4.09569 33.39901 0.00000 -0.00088 -0.00110 0.00000 0.00650 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85871 0.00000 0.00000 -0.00100 0.00650 0.00000 -1.13703 -0.00002 0.00000 8.87269 0.00020 -0.00107 0.01417 0.00000 -0.00002 -1.13624 0.00000 0.00020 8.86352 Atom # 11 0.65174 -1.87949 -0.00205 0.00217 0.00101 0.01461 -0.01547 -0.00717 -1.87949 5.49083 0.00555 -0.00590 -0.00274 -0.03973 0.04228 0.01965 -0.00205 0.00555 -0.37248 0.00057 0.00109 1.31000 -0.00295 -0.00587 0.00217 -0.00590 0.00057 -0.37062 0.00021 -0.00295 1.30000 -0.00132 0.00101 -0.00274 0.00109 0.00021 -0.36994 -0.00587 -0.00132 1.29646 0.01461 -0.03973 1.31000 -0.00295 -0.00587 -2.09130 0.01467 0.03013 -0.01547 0.04228 -0.00295 1.30000 -0.00132 0.01467 -2.03996 0.00760 -0.00717 0.01965 -0.00587 -0.00132 1.29646 0.03013 0.00760 -2.02232 Augmentation waves occupancies Rhoij: Atom # 1 1.46753 -0.01095 0.00000 0.10628 -0.04584 0.00000 -0.00044 -0.00042 -0.01095 0.00016 0.00000 0.00483 -0.00071 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27536 0.00000 0.00000 0.00907 0.00000 0.00000 0.10628 0.00483 0.00000 0.84725 0.00701 0.00000 0.00364 0.00007 -0.04584 -0.00071 0.00000 0.00701 1.11200 0.00000 0.00009 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02954 0.01311 0.01692 0.01062 0.01112 -0.00910 -0.00416 0.02954 0.00249 0.02971 -0.02810 -0.01323 0.00145 -0.00128 -0.00060 0.01311 0.02971 1.84464 -0.04760 -0.00105 0.05432 -0.00633 -0.00987 0.01692 -0.02810 -0.04760 1.81913 0.09532 -0.00622 0.03450 0.00156 0.01062 -0.01323 -0.00105 0.09532 1.76926 -0.00994 0.00157 0.02759 0.01112 0.00145 0.05432 -0.00622 -0.00994 0.00203 -0.00040 -0.00052 -0.00910 -0.00128 -0.00633 0.03450 0.00157 -0.00040 0.00113 0.00018 -0.00416 -0.00060 -0.00987 0.00156 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14860864536636E+00 -1.89989721097871E-17 1.26172215511674E-01 8.52163852708392E+00 -1.62896114598821E-16 -5.52585571571408E-01 1.07115311497918E+01 -3.76334350407577E+00 5.72631819148773E-01 1.49268356336907E+01 -3.60931017467694E+00 -6.89797379329057E-01 1.07115311497918E+01 3.76334350407577E+00 5.72631819148773E-01 1.49268356336907E+01 3.60931017467694E+00 -6.89797379329057E-01 1.71496532628226E+01 -2.79491231547811E-16 2.11728426714104E-01 2.13750455986946E+01 -4.43111108346755E-16 -8.71075727382522E-01 1.05638859514082E+01 2.15691986373169E+00 3.76256389210631E+00 9.81116571261883E+00 -1.85222096588393E-16 2.85807271417748E+00 1.05638859514082E+01 -2.15691986373169E+00 3.76256389210631E+00 Reduced coordinates (xred) 1.63256282462345E-01 1.63256282462345E-01 4.17645488069388E-03 3.35344002132734E-01 3.35344002132734E-01 -1.82912592763095E-02 6.78021852062821E-01 1.65019709328027E-01 1.89548146255959E-02 8.33404185916536E-01 3.41399177232512E-01 -2.28331381826464E-02 1.65019709328027E-01 6.78021852062821E-01 1.89548146255959E-02 3.41399177232512E-01 8.33404185916536E-01 -2.28331381826464E-02 6.74874126855460E-01 6.74874126855460E-01 7.00847026855879E-03 8.41152005456956E-01 8.41152005456956E-01 -2.88336735494996E-02 2.68699807475937E-01 5.62721469490907E-01 1.24545473560747E-01 3.86089548999319E-01 3.86089548999319E-01 9.46057076678673E-02 5.62721469490907E-01 2.68699807475937E-01 1.24545473560747E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08552E-04 7.96391E-05 (free atoms) -7.15812973159347E-05 -4.00073136512433E-21 -4.52532306599479E-05 2.08552252119676E-04 -3.63838337108728E-22 -1.17070456680276E-04 5.81409860471248E-05 -5.93026290421322E-07 7.54609347137329E-05 2.68365889098478E-06 9.99200070786556E-05 9.30747757646121E-05 5.81409860471248E-05 5.93026290421326E-07 7.54609347137329E-05 2.68365889098478E-06 -9.99200070786556E-05 9.30747757646121E-05 -9.76409519988386E-06 8.21648600807798E-22 -5.79869249421700E-06 -3.59045948449362E-06 6.77848238951594E-22 8.77241349895530E-05 -1.50014533267529E-04 6.13199845615382E-05 -5.92795678825354E-05 5.47633765394755E-05 1.91654463482815E-21 -1.38114040346731E-04 -1.50014533267529E-04 -6.13199845615382E-05 -5.92795678825354E-05 Reduced forces (fred) 9.09498808904709E-04 9.09498808904709E-04 1.36711649821003E-03 -2.64982658892124E-03 -2.64982658892124E-03 3.53674092316778E-03 -7.43079078283181E-04 -7.34378289526604E-04 -2.27970218508181E-03 6.98907262364301E-04 -7.67103415727781E-04 -2.81182270656358E-03 -7.34378289526604E-04 -7.43079078283181E-04 -2.27970218508181E-03 -7.67103415727782E-04 6.98907262364301E-04 -2.81182270656358E-03 1.24060799221498E-04 1.24060799221498E-04 1.75180601722367E-04 4.56197183763618E-05 4.56197183763617E-05 -2.65017790965292E-03 2.35589569068054E-03 1.45621849112938E-03 1.79085722891169E-03 -6.95813398217993E-04 -6.95813398217993E-04 4.17247521202013E-03 1.45621849112938E-03 2.35589569068054E-03 1.79085722891169E-03 Scale of Primitive Cell (acell) [bohr] 1.46718432169251E+01 1.46718432169251E+01 3.02103624044686E+01 Real space primitive translations (rprimd) [bohr] 1.27058162258572E+01 -7.33592160846256E+00 0.00000000000000E+00 1.27058162258572E+01 7.33592160846256E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02103624044686E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63174759304634E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46715204328237E+01 1.46715204328237E+01 3.02103624044686E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.61928243312490E-06 0.00000000000000E+00 4.86440715683465E-08 0.00000000000000E+00 2.28519738235792E-07 0.00000000000000E+00 4.86440715683465E-08 0.00000000000000E+00 -8.31302794692564E-07 Total energy (etotal) [Ha]= -6.97162078131420E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.44779E-06 Relative =-4.94547E-08 --- Iteration: ( 52/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716455209717 -6.972E+01 2.468E-05 1.226E-01 2.254E-02 2.269E-02 ETOT 2 -69.716241131050 2.141E-04 2.487E-06 1.943E-02 1.787E-02 4.818E-03 ETOT 3 -69.716206707418 3.442E-05 2.565E-06 2.079E-03 4.567E-03 1.601E-03 ETOT 4 -69.716207674059 -9.666E-07 4.822E-07 1.389E-03 1.820E-03 7.879E-04 ETOT 5 -69.716206450732 1.223E-06 1.267E-07 1.510E-04 5.504E-04 6.059E-04 ETOT 6 -69.716206799285 -3.486E-07 2.144E-07 1.625E-05 2.226E-04 6.327E-04 ETOT 7 -69.716207110707 -3.114E-07 2.509E-08 2.230E-05 7.892E-05 6.244E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 7.892E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.32427850E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.71570110E-07 sigma(3 1)= -6.86332570E-08 sigma(3 3)= -1.31288667E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51495862 2 1.90945 1.58128513 3 1.90945 1.51634469 4 1.90945 1.53060577 5 1.90945 1.51634469 6 1.90945 1.53060577 7 1.90945 1.50366141 8 1.90945 1.52737696 9 1.41465 4.63723325 10 1.50737 2.68858144 11 1.41465 4.63723325 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430695043747523 Compensation charge over fine fft grid = 0.430312570429468 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00014 0.00007 0.00000 -0.00097 -0.00108 -4.09569 33.39897 0.00000 -0.00086 -0.00111 0.00000 0.00628 0.01426 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85872 0.00000 0.00000 -0.00097 0.00628 0.00000 -1.13704 -0.00002 0.00000 8.87270 0.00022 -0.00108 0.01426 0.00000 -0.00002 -1.13624 0.00000 0.00022 8.86352 Atom # 11 0.65174 -1.87948 -0.00205 0.00218 0.00099 0.01460 -0.01554 -0.00706 -1.87948 5.49079 0.00554 -0.00593 -0.00270 -0.03970 0.04246 0.01934 -0.00205 0.00554 -0.37248 0.00058 0.00109 1.30998 -0.00299 -0.00585 0.00218 -0.00593 0.00058 -0.37061 0.00022 -0.00299 1.29996 -0.00135 0.00099 -0.00270 0.00109 0.00022 -0.36994 -0.00585 -0.00135 1.29647 0.01460 -0.03970 1.30998 -0.00299 -0.00585 -2.09117 0.01488 0.03004 -0.01554 0.04246 -0.00299 1.29996 -0.00135 0.01488 -2.03972 0.00771 -0.00706 0.01934 -0.00585 -0.00135 1.29647 0.03004 0.00771 -2.02236 Augmentation waves occupancies Rhoij: Atom # 1 1.46674 -0.01097 0.00000 0.10606 -0.04572 0.00000 -0.00043 -0.00042 -0.01097 0.00016 0.00000 0.00487 -0.00077 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27579 0.00000 0.00000 0.00907 0.00000 0.00000 0.10606 0.00487 0.00000 0.84782 0.00646 0.00000 0.00364 0.00006 -0.04572 -0.00077 0.00000 0.00646 1.11240 0.00000 0.00008 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02954 0.01313 0.01708 0.01048 0.01112 -0.00913 -0.00409 0.02954 0.00249 0.02970 -0.02822 -0.01299 0.00145 -0.00129 -0.00059 0.01313 0.02970 1.84435 -0.04761 -0.00067 0.05433 -0.00641 -0.00981 0.01708 -0.02822 -0.04761 1.82036 0.09492 -0.00630 0.03454 0.00152 0.01048 -0.01299 -0.00067 0.09492 1.76795 -0.00988 0.00153 0.02756 0.01112 0.00145 0.05433 -0.00630 -0.00988 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00641 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15501096689453E+00 3.64628692082851E-17 1.22131051323019E-01 8.52730631765002E+00 2.09829161359471E-16 -5.61205402959633E-01 1.07141246873009E+01 -3.76499080364863E+00 5.79359583273151E-01 1.49308644713626E+01 -3.60931039940902E+00 -6.80953923807469E-01 1.07141246873009E+01 3.76499080364863E+00 5.79359583273151E-01 1.49308644713626E+01 3.60931039940902E+00 -6.80953923807469E-01 1.71594668227325E+01 3.72441904399207E-16 1.99636223468570E-01 2.13868829575801E+01 -4.12777443689673E-16 -8.84837775791476E-01 1.05469371114158E+01 2.15692091999917E+00 3.76726161330439E+00 9.80146592687395E+00 -3.51006657055414E-18 2.85627890266189E+00 1.05469371114158E+01 -2.15692091999917E+00 3.76726161330439E+00 Reduced coordinates (xred) 1.63504098874176E-01 1.63504098874176E-01 4.04258532995088E-03 3.35558569255354E-01 3.35558569255354E-01 -1.85761172487851E-02 6.78219065856991E-01 1.65005328100266E-01 1.91770276824356E-02 8.33541699244585E-01 3.41549081623894E-01 -2.25398398927704E-02 1.65005328100266E-01 6.78219065856991E-01 1.91770276824356E-02 3.41549081623894E-01 8.33541699244585E-01 -2.25398398927704E-02 6.75243262260060E-01 6.75243262260060E-01 6.60803669155618E-03 8.41596581469472E-01 8.41596581469472E-01 -2.92884747412864E-02 2.68025996722887E-01 5.62040379527142E-01 1.24697825549308E-01 3.85698104478708E-01 3.85698104478708E-01 9.45439432893254E-02 5.62040379527142E-01 2.68025996722887E-01 1.24697825549308E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.24413E-04 1.66987E-04 (free atoms) 7.08612528966392E-06 2.06680591725883E-22 -2.65449531668119E-05 6.24412883455837E-04 -3.16655233943145E-20 1.40473102371687E-04 -9.93667996663777E-05 2.17048088516289E-04 -1.12600293525037E-04 -1.36783401398140E-04 1.66993410910815E-04 1.21868247768349E-04 -9.93667996663777E-05 -2.17048088516289E-04 -1.12600293525037E-04 -1.36783401398140E-04 -1.66993410910815E-04 1.21868247768349E-04 5.15326331983850E-05 1.95430853173842E-21 2.08231656161208E-04 -2.37884326245380E-05 6.32627589490408E-22 2.18149001479171E-04 -1.03562371196795E-04 1.08240814694638E-04 -2.12211442146745E-04 2.01819352032777E-05 1.11727472402542E-21 -1.34421831038387E-04 -1.03562371196795E-04 -1.08240814694638E-04 -2.12211442146745E-04 Reduced forces (fred) -9.00372788635716E-05 -9.00372788635716E-05 8.01952902159872E-04 -7.93387565355712E-03 -7.93387565355712E-03 -4.24385047562339E-03 2.85485613495779E-03 -3.29719791576367E-04 3.40178155934198E-03 2.96307014139630E-03 5.12907138755994E-04 -3.68177688484895E-03 -3.29719791576367E-04 2.85485613495779E-03 3.40178155934198E-03 5.12907138755994E-04 2.96307014139630E-03 -3.68177688484895E-03 -6.54780698363463E-04 -6.54780698363463E-04 -6.29091262397933E-03 3.02259084392282E-04 3.02259084392282E-04 -6.59052678451235E-03 2.10994385772878E-03 5.21811499128803E-04 6.41114643644909E-03 -2.56434433999435E-04 -2.56434433999435E-04 4.06103476007095E-03 5.21811499128803E-04 2.10994385772878E-03 6.41114643644909E-03 Scale of Primitive Cell (acell) [bohr] 1.46722136476920E+01 1.46722136476920E+01 3.02111251476051E+01 Real space primitive translations (rprimd) [bohr] 1.27061370189013E+01 -7.33610682384602E+00 0.00000000000000E+00 1.27061370189013E+01 7.33610682384602E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111251476051E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63217417037970E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718908554410E+01 1.46718908554410E+01 3.02111251476051E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.32427850487491E-06 0.00000000000000E+00 -6.86332569928167E-08 0.00000000000000E+00 -2.71570109750029E-07 0.00000000000000E+00 -6.86332569928167E-08 0.00000000000000E+00 -1.31288667274336E-06 Total energy (etotal) [Ha]= -6.97162071107068E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.02435E-07 Relative = 1.00756E-08 --- Iteration: ( 53/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716222417009 -6.972E+01 9.784E-07 6.091E-03 4.767E-03 4.664E-03 ETOT 2 -69.716212664786 9.752E-06 1.854E-08 1.996E-03 4.067E-03 1.247E-03 ETOT 3 -69.716209192167 3.473E-06 1.940E-07 6.571E-05 1.452E-03 4.542E-04 ETOT 4 -69.716209492338 -3.002E-07 1.903E-08 9.232E-05 3.812E-04 4.066E-04 ETOT 5 -69.716209386581 1.058E-07 8.002E-09 1.980E-05 1.568E-04 3.895E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.568E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.61095882E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.16858366E-06 sigma(3 1)= -5.28807116E-08 sigma(3 3)= 8.90997115E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51469123 2 1.90945 1.58263173 3 1.90945 1.51654995 4 1.90945 1.53045041 5 1.90945 1.51654995 6 1.90945 1.53045041 7 1.90945 1.50429220 8 1.90945 1.52739040 9 1.41465 4.63840187 10 1.50737 2.68851730 11 1.41465 4.63840187 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430586155240235 Compensation charge over fine fft grid = 0.430834488835827 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09584 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09584 33.40082 0.00000 -0.00087 -0.00110 0.00000 0.00637 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85921 0.00000 0.00000 -0.00098 0.00637 0.00000 -1.13707 -0.00002 0.00000 8.87320 0.00022 -0.00107 0.01417 0.00000 -0.00002 -1.13627 0.00000 0.00022 8.86402 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00270 -0.03972 0.04242 0.01939 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31030 -0.00298 -0.00586 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00298 1.30028 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37000 -0.00586 -0.00134 1.29679 0.01461 -0.03972 1.31030 -0.00298 -0.00586 -2.09290 0.01483 0.03006 -0.01552 0.04242 -0.00298 1.30028 -0.00134 0.01483 -2.04147 0.00769 -0.00708 0.01939 -0.00586 -0.00134 1.29679 0.03006 0.00769 -2.02405 Augmentation waves occupancies Rhoij: Atom # 1 1.46687 -0.01097 0.00000 0.10563 -0.04513 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00478 -0.00064 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27564 0.00000 0.00000 0.00907 0.00000 0.00000 0.10563 0.00478 0.00000 0.84769 0.00655 0.00000 0.00364 0.00006 -0.04513 -0.00064 0.00000 0.00655 1.11213 0.00000 0.00008 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00795 0.00000 0.00000 0.00007 Atom # 11 2.00266 0.02952 0.01310 0.01702 0.01050 0.01112 -0.00913 -0.00410 0.02952 0.00249 0.02971 -0.02821 -0.01305 0.00145 -0.00129 -0.00059 0.01310 0.02971 1.84452 -0.04758 -0.00075 0.05431 -0.00639 -0.00982 0.01702 -0.02821 -0.04758 1.82032 0.09500 -0.00628 0.03451 0.00152 0.01050 -0.01305 -0.00075 0.09500 1.76838 -0.00989 0.00154 0.02755 0.01112 0.00145 0.05431 -0.00628 -0.00989 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00639 0.03451 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00982 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15383822059392E+00 -8.96242870152949E-17 1.22783440132498E-01 8.52669130955978E+00 1.11989567074144E-16 -5.59190769369390E-01 1.07133576958390E+01 -3.76426315238472E+00 5.77715241958850E-01 1.49300490971468E+01 -3.60901492830591E+00 -6.81955575329695E-01 1.07133576958390E+01 3.76426315238472E+00 5.77715241958850E-01 1.49300490971468E+01 3.60901492830591E+00 -6.81955575329696E-01 1.71583106098816E+01 3.74451844904691E-17 2.02153334559781E-01 2.13850586923565E+01 -6.02681416690935E-17 -8.82867009796999E-01 1.05498634109148E+01 2.15704049759959E+00 3.76609248178668E+00 9.80297051295609E+00 5.00553589983957E-15 2.85671513696712E+00 1.05498634109148E+01 -2.15704049759959E+00 3.76609248178670E+00 Reduced coordinates (xred) 1.63458655503887E-01 1.63458655503887E-01 4.06419719342017E-03 3.35535816115158E-01 3.35535816115158E-01 -1.85095119749460E-02 6.78142216776635E-01 1.65025452205749E-01 1.91226818733169E-02 8.33493072392685E-01 3.41538607910789E-01 -2.25730923673525E-02 1.65025452205748E-01 6.78142216776635E-01 1.91226818733168E-02 3.41538607910789E-01 8.33493072392685E-01 -2.25730923673525E-02 6.75200678038998E-01 6.75200678038998E-01 6.69138292649068E-03 8.41528426502971E-01 8.41528426502971E-01 -2.92233677400484E-02 2.68134156977967E-01 5.62166108616495E-01 1.24659664838524E-01 3.85758976372203E-01 3.85758976372204E-01 9.45587909048140E-02 5.62166108616495E-01 2.68134156977967E-01 1.24659664838525E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.89469E-04 1.08783E-04 (free atoms) -5.03104768946916E-06 2.92442634757773E-21 -4.49265885802871E-05 3.89469076609111E-04 -1.82783484431718E-20 -8.62884403319981E-06 -6.90508106261050E-05 1.49172119495870E-05 -1.87395643470476E-04 -6.20180725988283E-05 1.41917779778571E-04 9.76351883787575E-05 -6.90508106261050E-05 -1.49172119495870E-05 -1.87395643470476E-04 -6.20180725988283E-05 -1.41917779778571E-04 9.76351883787575E-05 1.78491675666172E-05 2.31000612533180E-21 1.56253299571257E-04 -1.76163219852514E-05 2.59959899924207E-21 1.95504179976021E-04 -3.40067608310484E-05 5.20512300042913E-05 2.84534374794681E-06 -5.45195863890442E-05 5.81578681853706E-21 -1.24371824246249E-04 -3.40067608310484E-05 -5.20512300042913E-05 2.84534374794681E-06 Reduced forces (fred) 6.39249054071990E-05 6.39249054071989E-05 1.35727693238795E-03 -4.94862609499404E-03 -4.94862609499404E-03 2.60685961911082E-04 9.86799062680915E-04 7.67931486506112E-04 5.66140880378524E-03 1.82912622669852E-03 -2.53112772198671E-04 -2.94965616494608E-03 7.67931486506112E-04 9.86799062680915E-04 5.66140880378524E-03 -2.53112772198671E-04 1.82912622669852E-03 -2.94965616494608E-03 -2.26792989993231E-04 -2.26792989993231E-04 -4.72056761529026E-03 2.23834434900532E-04 2.23834434900532E-04 -5.90637575770240E-03 8.13944433532792E-04 5.02409622368831E-05 -8.59606650725540E-05 6.92730345222982E-04 6.92730345222982E-04 3.75739653116042E-03 5.02409622368831E-05 8.13944433532792E-04 -8.59606650725540E-05 Scale of Primitive Cell (acell) [bohr] 1.46721503263793E+01 1.46721503263793E+01 3.02109947645458E+01 Real space primitive translations (rprimd) [bohr] 1.27060821826445E+01 -7.33607516318967E+00 0.00000000000000E+00 1.27060821826445E+01 7.33607516318967E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109947645458E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63210124986518E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718275355214E+01 1.46718275355214E+01 3.02109947645458E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.61095882132854E-06 0.00000000000000E+00 -5.28807115724477E-08 0.00000000000000E+00 2.16858366480435E-06 0.00000000000000E+00 -5.28807115724477E-08 0.00000000000000E+00 8.90997115356374E-07 Total energy (etotal) [Ha]= -6.97162093865810E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.27587E-06 Relative =-3.26448E-08 --- Iteration: ( 54/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716631976879 -6.972E+01 6.078E+07 2.346E-01 2.940E-02 2.936E-02 ETOT 2 -69.716307651352 3.243E-04 3.614E+03 7.035E-02 2.528E-02 6.495E-03 ETOT 3 -69.716190211431 1.174E-04 7.586E+02 3.020E-03 8.446E-03 2.301E-03 ETOT 4 -69.716199839590 -9.628E-06 1.248E+01 3.526E-03 2.475E-03 1.264E-03 ETOT 5 -69.716195872322 3.967E-06 3.748E+01 6.596E-04 9.259E-04 7.802E-04 ETOT 6 -69.716195958901 -8.658E-08 5.922E+01 3.846E-05 4.667E-04 7.673E-04 ETOT 7 -69.716196390413 -4.315E-07 4.285E+00 9.524E-05 1.613E-04 7.438E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 1.613E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.41308560E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.04196062E-06 sigma(3 1)= -2.59162510E-08 sigma(3 3)= 1.52427935E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51713090 2 1.90945 1.58326713 3 1.90945 1.51669788 4 1.90945 1.52880003 5 1.90945 1.51669788 6 1.90945 1.52880003 7 1.90945 1.50466939 8 1.90945 1.52735716 9 1.41465 4.64161037 10 1.50737 2.68303518 11 1.41465 4.64161037 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430979360734232 Compensation charge over fine fft grid = 0.430332952199436 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09598 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00105 -4.09598 33.40280 0.00000 -0.00089 -0.00108 0.00000 0.00667 0.01401 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13709 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13629 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85961 0.00000 0.00000 -0.00101 0.00667 0.00000 -1.13709 -0.00002 0.00000 8.87361 0.00019 -0.00105 0.01401 0.00000 -0.00002 -1.13629 0.00000 0.00019 8.86441 Atom # 11 0.65174 -1.87948 -0.00206 0.00216 0.00101 0.01466 -0.01542 -0.00721 -1.87948 5.49079 0.00557 -0.00588 -0.00275 -0.03986 0.04213 0.01974 -0.00206 0.00557 -0.37248 0.00057 0.00110 1.30999 -0.00293 -0.00588 0.00216 -0.00588 0.00057 -0.37061 0.00021 -0.00293 1.29997 -0.00133 0.00101 -0.00275 0.00110 0.00021 -0.36993 -0.00588 -0.00133 1.29643 0.01466 -0.03986 1.30999 -0.00293 -0.00588 -2.09121 0.01458 0.03015 -0.01542 0.04213 -0.00293 1.29997 -0.00133 0.01458 -2.03979 0.00762 -0.00721 0.01974 -0.00588 -0.00133 1.29643 0.03015 0.00762 -2.02215 Augmentation waves occupancies Rhoij: Atom # 1 1.46762 -0.01096 0.00000 0.10516 -0.04406 0.00000 -0.00044 -0.00041 -0.01096 0.00015 0.00000 0.00460 -0.00035 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27451 0.00000 0.00000 0.00905 0.00000 0.00000 0.10516 0.00460 0.00000 0.84724 0.00716 0.00000 0.00364 0.00008 -0.04406 -0.00035 0.00000 0.00716 1.11117 0.00000 0.00010 0.00794 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02953 0.01307 0.01690 0.01074 0.01115 -0.00906 -0.00419 0.02953 0.00249 0.02981 -0.02799 -0.01333 0.00145 -0.00128 -0.00060 0.01307 0.02981 1.84456 -0.04790 -0.00131 0.05435 -0.00630 -0.00989 0.01690 -0.02799 -0.04790 1.81798 0.09570 -0.00619 0.03446 0.00157 0.01074 -0.01333 -0.00131 0.09570 1.76935 -0.00996 0.00159 0.02761 0.01115 0.00145 0.05435 -0.00619 -0.00996 0.00203 -0.00040 -0.00052 -0.00906 -0.00128 -0.00630 0.03446 0.00159 -0.00040 0.00113 0.00018 -0.00419 -0.00060 -0.00989 0.00157 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14615660674966E+00 -6.68629905544797E-17 1.27713201801610E-01 8.52198715665993E+00 9.48872774609686E-18 -5.46497878077005E-01 1.07089662925845E+01 -3.76055956675724E+00 5.65119417348858E-01 1.49247204563478E+01 -3.60798882975365E+00 -6.91680445728834E-01 1.07089662925845E+01 3.76055956675724E+00 5.65119417348858E-01 1.49247204563478E+01 3.60798882975365E+00 -6.91680445728834E-01 1.71468593976923E+01 1.23777253918331E-16 2.18898916517353E-01 2.13698648484590E+01 3.54171211598034E-16 -8.65809090617603E-01 1.05706606657797E+01 2.15785032914003E+00 3.76046829055521E+00 9.81544528587012E+00 6.02656807258468E-17 2.86087973540195E+00 1.05706606657797E+01 -2.15785032914003E+00 3.76046829055521E+00 Reduced coordinates (xred) 1.63161757625602E-01 1.63161757625602E-01 4.22751440330852E-03 3.35361766287329E-01 3.35361766287329E-01 -1.80899673515112E-02 6.77739347065781E-01 1.65110515289604E-01 1.87063705453316E-02 8.33240939306643E-01 3.41410118380970E-01 -2.28957461370971E-02 1.65110515289604E-01 6.77739347065781E-01 1.87063705453316E-02 3.41410118380970E-01 8.33240939306643E-01 -2.28957461370971E-02 6.74772321077326E-01 6.74772321077326E-01 7.24590965844909E-03 8.40958275242175E-01 8.40958275242175E-01 -2.86596870916068E-02 2.68906231310332E-01 5.63058278030538E-01 1.24477607931264E-01 3.86262617797253E-01 3.86262617797253E-01 9.46997657010646E-02 5.63058278030538E-01 2.68906231310332E-01 1.24477607931264E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.43833E-04 2.75109E-04 (free atoms) -1.15602406360035E-04 -4.50415900482134E-21 -1.23514098175856E-04 -7.43833357015604E-04 9.12255847503371E-21 -5.10017686695070E-04 1.88031039452304E-04 -2.70956986727118E-04 7.20209564575716E-04 2.42913275815308E-04 -8.05974022974655E-05 4.80083205410447E-05 1.88031039452304E-04 2.70956986727118E-04 7.20209564575716E-04 2.42913275815308E-04 8.05974022974655E-05 4.80083205410447E-05 -1.57880036970504E-04 1.37408747171538E-21 -1.30432167879687E-04 1.41147506737604E-05 9.90189048394180E-22 -5.02433700969048E-05 3.43151057400890E-05 -1.18115339962139E-04 -2.83440656939726E-04 7.26822076569805E-05 5.96066279667831E-22 -1.55347133506551E-04 3.43151057400890E-05 1.18115339962139E-04 -2.83440656939726E-04 Reduced forces (fred) 1.46880521471720E-03 1.46880521471720E-03 3.73136066274112E-03 9.45089594642579E-03 9.45089594642579E-03 1.54076333110305E-02 -4.37675425640855E-03 -4.01363777157202E-04 -2.17575295280183E-02 -3.67762330936212E-03 -2.49512512167590E-03 -1.45033126903515E-03 -4.01363777157202E-04 -4.37675425640855E-03 -2.17575295280183E-02 -2.49512512167590E-03 -3.67762330936212E-03 -1.45033126903515E-03 2.00597054078444E-03 2.00597054078444E-03 3.94035553487485E-03 -1.79337265086720E-04 -1.79337265086721E-04 1.51785211171773E-03 -1.30247059248189E-03 4.30478255269788E-04 8.56274168816408E-03 -9.23475635024829E-04 -9.23475635024829E-04 4.69303659741448E-03 4.30478255269788E-04 -1.30247059248189E-03 8.56274168816408E-03 Scale of Primitive Cell (acell) [bohr] 1.46716662569583E+01 1.46716662569583E+01 3.02099980313868E+01 Real space primitive translations (rprimd) [bohr] 1.27056629785259E+01 -7.33583312847915E+00 0.00000000000000E+00 1.27056629785259E+01 7.33583312847915E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02099980313868E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63154381868090E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713434767500E+01 1.46713434767500E+01 3.02099980313868E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.41308560022798E-06 0.00000000000000E+00 -2.59162510022173E-08 0.00000000000000E+00 3.04196062027246E-06 0.00000000000000E+00 -2.59162510022173E-08 0.00000000000000E+00 1.52427934753376E-06 Total energy (etotal) [Ha]= -6.97161963904133E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.29962E-05 Relative = 1.86415E-07 --- Iteration: ( 55/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716382682140 -6.972E+01 1.648E-05 8.817E-02 1.946E-02 1.942E-02 ETOT 2 -69.716230658161 1.520E-04 1.826E-06 1.201E-02 1.533E-02 4.090E-03 ETOT 3 -69.716209775476 2.088E-05 1.719E-06 1.538E-03 3.883E-03 1.301E-03 ETOT 4 -69.716209959358 -1.839E-07 2.482E-07 8.829E-04 1.401E-03 4.877E-04 ETOT 5 -69.716209213246 7.461E-07 4.912E-08 8.802E-05 4.482E-04 1.513E-04 ETOT 6 -69.716209413684 -2.004E-07 1.060E-07 1.120E-05 1.815E-04 2.210E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.815E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.90999153E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.62610762E-07 sigma(3 1)= -4.55310182E-08 sigma(3 3)= -1.67002048E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51627284 2 1.90945 1.58225906 3 1.90945 1.51709506 4 1.90945 1.52928513 5 1.90945 1.51709506 6 1.90945 1.52928513 7 1.90945 1.50416227 8 1.90945 1.52758233 9 1.41465 4.63806066 10 1.50737 2.68816672 11 1.41465 4.63806066 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430768795659694 Compensation charge over fine fft grid = 0.430640054845830 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09566 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09566 33.39863 0.00000 -0.00087 -0.00110 0.00000 0.00643 0.01412 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85858 0.00000 0.00000 -0.00099 0.00643 0.00000 -1.13702 -0.00002 0.00000 8.87257 0.00021 -0.00106 0.01412 0.00000 -0.00002 -1.13623 0.00000 0.00021 8.86339 Atom # 11 0.65174 -1.87947 -0.00205 0.00218 0.00100 0.01461 -0.01549 -0.00713 -1.87947 5.49078 0.00555 -0.00591 -0.00272 -0.03974 0.04234 0.01952 -0.00205 0.00555 -0.37248 0.00057 0.00109 1.30997 -0.00296 -0.00586 0.00218 -0.00591 0.00057 -0.37061 0.00022 -0.00296 1.29995 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.36993 -0.00586 -0.00133 1.29644 0.01461 -0.03974 1.30997 -0.00296 -0.00586 -2.09112 0.01473 0.03009 -0.01549 0.04234 -0.00296 1.29995 -0.00133 0.01473 -2.03970 0.00765 -0.00713 0.01952 -0.00586 -0.00133 1.29644 0.03009 0.00765 -2.02219 Augmentation waves occupancies Rhoij: Atom # 1 1.46716 -0.01096 0.00000 0.10575 -0.04507 0.00000 -0.00044 -0.00042 -0.01096 0.00015 0.00000 0.00477 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27532 0.00000 0.00000 0.00907 0.00000 0.00000 0.10575 0.00477 0.00000 0.84744 0.00682 0.00000 0.00364 0.00007 -0.04507 -0.00060 0.00000 0.00682 1.11166 0.00000 0.00009 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02954 0.01308 0.01696 0.01054 0.01112 -0.00911 -0.00413 0.02954 0.00249 0.02971 -0.02814 -0.01315 0.00145 -0.00128 -0.00060 0.01308 0.02971 1.84455 -0.04762 -0.00091 0.05433 -0.00636 -0.00984 0.01696 -0.02814 -0.04762 1.81972 0.09517 -0.00625 0.03450 0.00154 0.01054 -0.01315 -0.00091 0.09517 1.76870 -0.00991 0.00155 0.02757 0.01112 0.00145 0.05433 -0.00625 -0.00991 0.00203 -0.00041 -0.00052 -0.00911 -0.00128 -0.00636 0.03450 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00984 0.00154 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15113434793443E+00 -6.04432188681316E-17 1.24203526656476E-01 8.52507741566522E+00 1.66988952220051E-16 -5.55828858458701E-01 1.07121731816004E+01 -3.76338352084273E+00 5.74537268169142E-01 1.49283042927450E+01 -3.60865848101197E+00 -6.85143262548964E-01 1.07121731816004E+01 3.76338352084273E+00 5.74537268169141E-01 1.49283042927450E+01 3.60865848101198E+00 -6.85143262548964E-01 1.71543881801181E+01 -4.20644792940339E-18 2.07332417309311E-01 2.13801418227387E+01 -2.50542517149811E-16 -8.76819123911050E-01 1.05566760299680E+01 2.15724620695863E+00 3.76399573789914E+00 9.80708941494071E+00 5.07955830635966E-15 2.85754459839825E+00 1.05566760299680E+01 -2.15724620695863E+00 3.76399573789915E+00 Reduced coordinates (xred) 1.63353811706042E-01 1.63353811706042E-01 4.11124199714387E-03 3.35475504817365E-01 3.35475504817365E-01 -1.83984062903482E-02 6.78042114637375E-01 1.65040365572104E-01 1.90176705074914E-02 8.33408061258560E-01 3.41497496660079E-01 -2.26788226621148E-02 1.65040365572104E-01 6.78042114637375E-01 1.90176705074913E-02 3.41497496660079E-01 8.33408061258560E-01 -2.26788226621148E-02 6.75052759519028E-01 6.75052759519028E-01 6.86287873104410E-03 8.41342960460429E-01 8.41342960460429E-01 -2.90234561220814E-02 2.68390779573675E-01 5.62453574716697E-01 1.24591448981329E-01 3.85924738492189E-01 3.85924738492190E-01 9.45871480295358E-02 5.62453574716697E-01 2.68390779573675E-01 1.24591448981329E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.20984E-04 8.21389E-05 (free atoms) 4.57165427105575E-06 2.59638784168929E-21 -6.78577055357742E-05 1.12157042688083E-04 5.08466492062143E-21 -1.12907118489387E-04 8.32438241417282E-05 -1.12773225472901E-05 4.07270828007135E-05 1.66237212138150E-05 5.74787412318984E-05 7.07244015010521E-05 8.32438241417282E-05 1.12773225472901E-05 4.07270828007135E-05 1.66237212138150E-05 -5.74787412318984E-05 7.07244015010521E-05 -1.20087821676097E-05 -1.42217821246324E-21 8.18041775288009E-05 -4.55714952222439E-06 8.29898148225163E-22 1.15032273177846E-04 -1.93368503084547E-04 5.78275956834596E-05 -8.99550605676583E-06 8.68391501887034E-05 4.67624627822808E-22 -2.20983583171485E-04 -1.93368503084547E-04 -5.78275956834596E-05 -8.99550605676583E-06 Reduced forces (fred) -5.80872612437447E-05 -5.80872612437448E-05 2.05002924766166E-03 -1.42506301935295E-03 -1.42506301935295E-03 3.41100385497734E-03 -1.14042328711162E-03 -9.74962292442383E-04 -1.23039395827176E-03 2.10443992277955E-04 -6.32884701805650E-04 -2.13663415902099E-03 -9.74962292442383E-04 -1.14042328711162E-03 -1.23039395827176E-03 -6.32884701805650E-04 2.10443992277955E-04 -2.13663415902099E-03 1.52583118851653E-04 1.52583118851653E-04 -2.47136202426616E-03 5.79029644696040E-05 5.79029644696039E-05 -3.47520628022511E-03 2.88115621960775E-03 2.03270912935271E-03 2.71760596210632E-04 -1.10337486260332E-03 -1.10337486260332E-03 6.67607024401650E-03 2.03270912935271E-03 2.88115621960775E-03 2.71760596210632E-04 Scale of Primitive Cell (acell) [bohr] 1.46720104861237E+01 1.46720104861237E+01 3.02107068235735E+01 Real space primitive translations (rprimd) [bohr] 1.27059610809831E+01 -7.33600524306186E+00 0.00000000000000E+00 1.27059610809831E+01 7.33600524306186E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107068235735E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63194021273952E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716876983423E+01 1.46716876983423E+01 3.02107068235735E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.90999152646899E-06 0.00000000000000E+00 -4.55310182175997E-08 0.00000000000000E+00 -5.62610761893086E-07 0.00000000000000E+00 -4.55310182175997E-08 0.00000000000000E+00 -1.67002047523964E-06 Total energy (etotal) [Ha]= -6.97162094136840E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.30233E-05 Relative =-1.86804E-07 --- Iteration: ( 56/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717571088857 -6.972E+01 1.422E-04 7.092E-01 5.381E-02 5.400E-02 ETOT 2 -69.716353724605 1.217E-03 1.494E-05 1.111E-01 4.306E-02 1.094E-02 ETOT 3 -69.716156095851 1.976E-04 1.454E-05 1.182E-02 1.078E-02 3.836E-03 ETOT 4 -69.716161388573 -5.293E-06 2.495E-06 7.886E-03 4.347E-03 1.988E-03 ETOT 5 -69.716154390170 6.998E-06 6.399E-07 8.250E-04 1.303E-03 1.370E-03 ETOT 6 -69.716156534820 -2.145E-06 1.281E-06 9.691E-05 5.241E-04 1.435E-03 ETOT 7 -69.716158260784 -1.726E-06 1.641E-07 1.317E-04 1.944E-04 1.411E-03 ETOT 8 -69.716158949430 -6.886E-07 3.825E-07 3.936E-05 2.167E-04 1.413E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 2.167E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.30304549E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.88366456E-06 sigma(3 1)= -2.83507039E-07 sigma(3 3)= -2.69864396E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51717808 2 1.90945 1.57557425 3 1.90945 1.51243109 4 1.90945 1.52807727 5 1.90945 1.51243109 6 1.90945 1.52807727 7 1.90945 1.50397265 8 1.90945 1.52772474 9 1.41465 4.62622758 10 1.50737 2.68252923 11 1.41465 4.62622758 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430291172347123 Compensation charge over fine fft grid = 0.429926017524704 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00013 0.00007 0.00000 -0.00093 -0.00110 -4.09567 33.39860 0.00000 -0.00082 -0.00113 0.00000 0.00591 0.01442 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00013 -0.00082 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85870 0.00000 0.00000 -0.00093 0.00591 0.00000 -1.13704 -0.00003 0.00000 8.87267 0.00026 -0.00110 0.01442 0.00000 -0.00003 -1.13624 0.00000 0.00026 8.86350 Atom # 11 0.65173 -1.87947 -0.00205 0.00220 0.00096 0.01458 -0.01564 -0.00685 -1.87947 5.49077 0.00554 -0.00597 -0.00262 -0.03964 0.04275 0.01876 -0.00205 0.00554 -0.37247 0.00059 0.00108 1.30990 -0.00307 -0.00580 0.00220 -0.00597 0.00059 -0.37060 0.00023 -0.00307 1.29987 -0.00138 0.00096 -0.00262 0.00108 0.00023 -0.36994 -0.00580 -0.00138 1.29645 0.01458 -0.03964 1.30990 -0.00307 -0.00580 -2.09081 0.01530 0.02978 -0.01564 0.04275 -0.00307 1.29987 -0.00138 0.01530 -2.03926 0.00791 -0.00685 0.01876 -0.00580 -0.00138 1.29645 0.02978 0.00791 -2.02230 Augmentation waves occupancies Rhoij: Atom # 1 1.46540 -0.01101 0.00000 0.10537 -0.04565 0.00000 -0.00042 -0.00044 -0.01101 0.00016 0.00000 0.00490 -0.00092 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27652 0.00000 0.00000 0.00909 0.00000 0.00000 0.10537 0.00490 0.00000 0.84840 0.00553 0.00000 0.00364 0.00004 -0.04565 -0.00092 0.00000 0.00553 1.11334 0.00000 0.00006 0.00796 0.00000 0.00000 0.00909 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00364 0.00006 0.00000 0.00002 0.00000 -0.00044 -0.00000 0.00000 0.00004 0.00796 0.00000 0.00000 0.00007 Atom # 11 2.00260 0.02953 0.01312 0.01744 0.01017 0.01110 -0.00919 -0.00396 0.02953 0.00248 0.02965 -0.02843 -0.01259 0.00144 -0.00129 -0.00057 0.01312 0.02965 1.84378 -0.04769 0.00010 0.05430 -0.00656 -0.00969 0.01744 -0.02843 -0.04769 1.82249 0.09409 -0.00646 0.03458 0.00144 0.01017 -0.01259 0.00010 0.09409 1.76561 -0.00976 0.00145 0.02750 0.01110 0.00144 0.05430 -0.00646 -0.00976 0.00203 -0.00042 -0.00051 -0.00919 -0.00129 -0.00656 0.03458 0.00145 -0.00042 0.00114 0.00017 -0.00396 -0.00057 -0.00969 0.00144 0.02750 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16709210580079E+00 -3.26171558785330E-17 1.14897255289459E-01 8.53743873042144E+00 -1.40302604292976E-17 -5.76580168346240E-01 1.07190182199220E+01 -3.76817328311477E+00 5.91238922396619E-01 1.49382398301719E+01 -3.60981346933243E+00 -6.65668730956385E-01 1.07190182199220E+01 3.76817328311477E+00 5.91238922396619E-01 1.49382398301719E+01 3.60981346933243E+00 -6.65668730956385E-01 1.71765664785185E+01 4.31193859003461E-16 1.77492665371301E-01 2.14078284469500E+01 -1.22258681132355E-16 -9.09105580095443E-01 1.05161816078627E+01 2.15683351017860E+00 3.77638643290903E+00 9.78415126880256E+00 -1.64452113664313E-16 2.85312574427395E+00 1.05161816078627E+01 -2.15683351017860E+00 3.77638643290903E+00 Reduced coordinates (xred) 1.63972166117509E-01 1.63972166117509E-01 3.80297366755338E-03 3.35942255697680E-01 3.35942255697680E-01 -1.90841738728237E-02 6.78598166762343E-01 1.64973605374375E-01 1.95693626226531E-02 8.33828897499427E-01 3.41789726109287E-01 -2.20329079990917E-02 1.64973605374375E-01 6.78598166762343E-01 1.95693626226531E-02 3.41789726109287E-01 8.33828897499427E-01 -2.20329079990917E-02 6.75885903271346E-01 6.75885903271346E-01 5.87481337905248E-03 8.42383108698731E-01 8.42383108698731E-01 -3.00904018413570E-02 2.66809751654604E-01 5.60799062235525E-01 1.24994266631332E-01 3.84999523992672E-01 3.84999523992672E-01 9.44353461565055E-02 5.60799062235525E-01 2.66809751654604E-01 1.24994266631332E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41289E-03 4.37957E-04 (free atoms) 5.15024420975862E-05 7.84144374736442E-21 1.39777623900581E-05 1.41289174157150E-03 1.57573475898152E-20 6.34015195227530E-04 -5.05839344578674E-04 6.11026623834807E-04 -4.81771982390727E-04 -4.27356874960300E-04 3.36720668711218E-04 1.63982222723001E-04 -5.05839344578674E-04 -6.11026623834807E-04 -4.81771982390727E-04 -4.27356874960300E-04 -3.36720668711218E-04 1.63982222723001E-04 9.89805475463493E-05 3.61602940316442E-21 5.61537064482468E-04 -1.25038394626807E-04 7.66573356897821E-21 4.59191828098998E-04 2.66079868921167E-04 4.05009806287792E-04 -5.13769659280908E-04 -1.04103635353018E-04 9.87689092133183E-21 -5.60301230178597E-06 2.66079868921167E-04 -4.05009806287792E-04 -5.13769659280908E-04 Reduced forces (fred) -6.54426373011723E-04 -6.54426373011724E-04 -4.22302827760340E-04 -1.79531995034890E-02 -1.79531995034890E-02 -1.91551696413189E-02 1.09103088649550E-02 1.94479447061141E-03 1.45555250419780E-02 7.90062737382790E-03 2.95996867837373E-03 -4.95430916808289E-03 1.94479447061141E-03 1.09103088649550E-02 1.45555250419780E-02 2.95996867837373E-03 7.90062737382790E-03 -4.95430916808289E-03 -1.25771668471052E-03 -1.25771668471052E-03 -1.69654257674215E-02 1.58882607795146E-03 1.58882607795146E-03 -1.38733226448730E-02 -4.09670402435291E-04 -6.35232675566355E-03 1.55222541260334E-02 1.32281425359059E-03 1.32281425359059E-03 1.69280881516713E-04 -6.35232675566355E-03 -4.09670402435291E-04 1.55222541260334E-02 Scale of Primitive Cell (acell) [bohr] 1.46728702884925E+01 1.46728702884925E+01 3.02124772174343E+01 Real space primitive translations (rprimd) [bohr] 1.27067056698345E+01 -7.33643514424626E+00 0.00000000000000E+00 1.27067056698345E+01 7.33643514424626E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02124772174343E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63293039182552E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46725474817953E+01 1.46725474817953E+01 3.02124772174343E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 9.30304549390473E-07 0.00000000000000E+00 -2.83507039371813E-07 0.00000000000000E+00 -1.88366455876714E-06 0.00000000000000E+00 -2.83507039371813E-07 0.00000000000000E+00 -2.69864395713599E-06 Total energy (etotal) [Ha]= -6.97161589494298E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.04643E-05 Relative = 7.23853E-07 --- Iteration: ( 57/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717238637665 -6.972E+01 2.015E-04 5.086E-01 4.603E-02 4.630E-02 ETOT 2 -69.716415860498 8.228E-04 2.097E-06 1.279E-01 3.924E-02 9.649E-03 ETOT 3 -69.716203295947 2.126E-04 1.380E-05 7.743E-03 1.243E-02 3.423E-03 ETOT 4 -69.716212161809 -8.866E-06 1.514E-06 6.888E-03 3.596E-03 1.489E-03 ETOT 5 -69.716205264736 6.897E-06 2.368E-07 1.032E-03 1.310E-03 4.038E-04 ETOT 6 -69.716205537635 -2.729E-07 2.159E-07 8.990E-05 5.844E-04 4.287E-04 ETOT 7 -69.716206217725 -6.801E-07 4.026E-08 1.629E-04 2.746E-04 5.352E-04 ETOT 8 -69.716206721480 -5.038E-07 3.738E-08 2.567E-05 3.156E-04 2.572E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 3.156E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.17398556E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.61319672E-06 sigma(3 1)= -5.68487988E-08 sigma(3 3)= 3.90741886E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51443573 2 1.90945 1.58178566 3 1.90945 1.51676851 4 1.90945 1.53111403 5 1.90945 1.51676851 6 1.90945 1.53111403 7 1.90945 1.50482251 8 1.90945 1.52755805 9 1.41465 4.63782051 10 1.50737 2.68850028 11 1.41465 4.63782051 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430753253263938 Compensation charge over fine fft grid = 0.430497512984798 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44960 -4.09617 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00105 -4.09617 33.40504 0.00000 -0.00088 -0.00108 0.00000 0.00649 0.01399 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13594 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13714 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13634 0.00000 0.00000 -1.13594 0.00000 0.00000 8.86028 0.00000 0.00000 -0.00099 0.00649 0.00000 -1.13714 -0.00002 0.00000 8.87428 0.00022 -0.00105 0.01399 0.00000 -0.00002 -1.13634 0.00000 0.00022 8.86509 Atom # 11 0.65180 -1.87968 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00706 -1.87968 5.49145 0.00555 -0.00592 -0.00270 -0.03973 0.04244 0.01935 -0.00205 0.00555 -0.37259 0.00057 0.00109 1.31056 -0.00298 -0.00585 0.00218 -0.00592 0.00057 -0.37072 0.00022 -0.00298 1.30053 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37005 -0.00585 -0.00134 1.29704 0.01461 -0.03973 1.31056 -0.00298 -0.00585 -2.09426 0.01483 0.03004 -0.01553 0.04244 -0.00298 1.30053 -0.00134 0.01483 -2.04278 0.00771 -0.00706 0.01935 -0.00585 -0.00134 1.29704 0.03004 0.00771 -2.02540 Augmentation waves occupancies Rhoij: Atom # 1 1.46672 -0.01100 0.00000 0.10447 -0.04344 0.00000 -0.00044 -0.00041 -0.01100 0.00015 0.00000 0.00457 -0.00034 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27556 0.00000 0.00000 0.00907 0.00000 0.00000 0.10447 0.00457 0.00000 0.84793 0.00652 0.00000 0.00364 0.00006 -0.04344 -0.00034 0.00000 0.00652 1.11197 0.00000 0.00008 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02954 0.01305 0.01707 0.01051 0.01112 -0.00912 -0.00409 0.02954 0.00249 0.02970 -0.02818 -0.01303 0.00145 -0.00129 -0.00059 0.01305 0.02970 1.84437 -0.04764 -0.00078 0.05433 -0.00639 -0.00981 0.01707 -0.02818 -0.04764 1.82019 0.09503 -0.00628 0.03453 0.00152 0.01051 -0.01303 -0.00078 0.09503 1.76813 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05433 -0.00628 -0.00988 0.00203 -0.00041 -0.00052 -0.00912 -0.00129 -0.00639 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15406977832394E+00 2.83779968029283E-16 1.22345096386852E-01 8.52773730562465E+00 1.65148839617104E-16 -5.59542764537924E-01 1.07133769322837E+01 -3.76413395727660E+00 5.77377871678367E-01 1.49300143764121E+01 -3.60878073919769E+00 -6.81512017042807E-01 1.07133769322837E+01 3.76413395727660E+00 5.77377871678367E-01 1.49300143764121E+01 3.60878073919769E+00 -6.81512017042807E-01 1.71582800733563E+01 -1.28787887845797E-16 2.01964816690676E-01 2.13849778259638E+01 -3.84967109991741E-16 -8.82116501438710E-01 1.05493217929292E+01 2.15731490287297E+00 3.76611808280486E+00 9.80308569406392E+00 4.30125940917314E-15 2.85669126096780E+00 1.05493217929292E+01 -2.15731490287297E+00 3.76611808280487E+00 Reduced coordinates (xred) 1.63467562809691E-01 1.63467562809691E-01 4.04968270917390E-03 3.35576556972086E-01 3.35576556972086E-01 -1.85211400008028E-02 6.78133318789400E-01 1.65034807909033E-01 1.91114907965105E-02 8.33474700520935E-01 3.41552775214168E-01 -2.25583820931060E-02 1.65034807909033E-01 6.78133318789400E-01 1.91114907965105E-02 3.41552775214168E-01 8.33474700520935E-01 -2.25583820931060E-02 6.75198630565447E-01 6.75198630565447E-01 6.68513451023448E-03 8.41524190130486E-01 8.41524190130486E-01 -2.91984889370460E-02 2.68093805342544E-01 5.62162793515592E-01 1.24660356083393E-01 3.85763025644152E-01 3.85763025644153E-01 9.45578821435522E-02 5.62162793515592E-01 2.68093805342544E-01 1.24660356083393E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57193E-04 9.98062E-05 (free atoms) 3.83887856991324E-05 2.62143267441801E-21 -6.37661486155980E-05 2.57192825850276E-04 -8.60436676073141E-21 1.90776364496677E-05 -1.28279787089424E-04 8.52162642413037E-05 3.74824961443377E-05 -4.04942795280789E-05 8.23196084949644E-05 5.91069917305867E-05 -1.28279787089424E-04 -8.52162642413037E-05 3.74824961443377E-05 -4.04942795280789E-05 -8.23196084949644E-05 5.91069917305867E-05 1.11892379933911E-05 8.80612663551272E-22 1.80283719942127E-04 -1.87717486589132E-05 2.79931903519918E-21 1.50596066781702E-04 7.43402195986631E-05 6.33255182662248E-05 -2.19578314124068E-04 -9.91314068462075E-05 -3.25562187637106E-21 -4.02136220596105E-05 7.43402195986631E-05 -6.33255182662248E-05 -2.19578314124068E-04 Reduced forces (fred) -4.87771677017583E-04 -4.87771677017583E-04 1.92644119523751E-03 -3.26791727576617E-03 -3.26791727576617E-03 -5.76355096901909E-04 2.25508926168527E-03 1.00478185622200E-03 -1.13238491331936E-03 1.11842787999082E-03 -8.93793036782744E-05 -1.78568325464951E-03 1.00478185622200E-03 2.25508926168527E-03 -1.13238491331936E-03 -8.93793036782745E-05 1.11842787999082E-03 -1.78568325464951E-03 -1.42171555603766E-04 -1.42171555603766E-04 -5.44655734221686E-03 2.38515679961130E-04 2.38515679961130E-04 -4.54966268447400E-03 -4.80012779260381E-04 -1.40913546667201E-03 6.63368760844271E-03 1.25957338013897E-03 1.25957338013897E-03 1.21489504740758E-03 -1.40913546667201E-03 -4.80012779260381E-04 6.63368760844271E-03 Scale of Primitive Cell (acell) [bohr] 1.46721687062321E+01 1.46721687062321E+01 3.02110326099620E+01 Real space primitive translations (rprimd) [bohr] 1.27060980995970E+01 -7.33608435311605E+00 0.00000000000000E+00 1.27060980995970E+01 7.33608435311605E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110326099620E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212241594904E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718459149698E+01 1.46718459149698E+01 3.02110326099620E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.17398555527033E-06 0.00000000000000E+00 -5.68487988238084E-08 0.00000000000000E+00 5.61319671523690E-06 0.00000000000000E+00 -5.68487988238084E-08 0.00000000000000E+00 3.90741885746168E-06 Total energy (etotal) [Ha]= -6.97162067214798E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.77720E-05 Relative =-6.85236E-07 --- Iteration: ( 58/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716327548611 -6.972E+01 1.120E-05 5.861E-02 1.540E-02 1.548E-02 ETOT 2 -69.716232443683 9.510E-05 2.763E-07 1.517E-02 1.318E-02 3.227E-03 ETOT 3 -69.716207752460 2.469E-05 1.598E-06 8.616E-04 4.298E-03 1.185E-03 ETOT 4 -69.716209180152 -1.428E-06 2.684E-07 8.090E-04 1.192E-03 7.075E-04 ETOT 5 -69.716208434359 7.458E-07 4.490E-08 1.246E-04 4.579E-04 3.215E-04 ETOT 6 -69.716208525020 -9.066E-08 6.303E-08 8.786E-06 2.096E-04 3.029E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.096E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.06546764E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.61745228E-06 sigma(3 1)= 8.46536741E-09 sigma(3 3)= 1.13908146E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51681819 2 1.90945 1.58227135 3 1.90945 1.51728036 4 1.90945 1.52777437 5 1.90945 1.51728036 6 1.90945 1.52777437 7 1.90945 1.50408160 8 1.90945 1.52863131 9 1.41465 4.64275109 10 1.50737 2.68659388 11 1.41465 4.64275109 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431035406766972 Compensation charge over fine fft grid = 0.430878133553877 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09589 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00104 -4.09589 33.40165 0.00000 -0.00089 -0.00108 0.00000 0.00661 0.01395 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85934 0.00000 0.00000 -0.00101 0.00661 0.00000 -1.13707 -0.00002 0.00000 8.87335 0.00020 -0.00104 0.01395 0.00000 -0.00002 -1.13627 0.00000 0.00020 8.86416 Atom # 11 0.65177 -1.87957 -0.00206 0.00217 0.00100 0.01462 -0.01549 -0.00713 -1.87957 5.49111 0.00555 -0.00591 -0.00273 -0.03975 0.04233 0.01954 -0.00206 0.00555 -0.37254 0.00057 0.00109 1.31032 -0.00295 -0.00586 0.00217 -0.00591 0.00057 -0.37068 0.00022 -0.00295 1.30029 -0.00133 0.00100 -0.00273 0.00109 0.00022 -0.37000 -0.00586 -0.00133 1.29676 0.01462 -0.03975 1.31032 -0.00295 -0.00586 -2.09294 0.01468 0.03009 -0.01549 0.04233 -0.00295 1.30029 -0.00133 0.01468 -2.04150 0.00765 -0.00713 0.01954 -0.00586 -0.00133 1.29676 0.03009 0.00765 -2.02391 Augmentation waves occupancies Rhoij: Atom # 1 1.46741 -0.01097 0.00000 0.10469 -0.04333 0.00000 -0.00044 -0.00041 -0.01097 0.00015 0.00000 0.00455 -0.00025 0.00000 0.00003 0.00000 0.00000 0.00000 1.27518 0.00000 0.00000 0.00906 0.00000 0.00000 0.10469 0.00455 0.00000 0.84735 0.00690 0.00000 0.00364 0.00007 -0.04333 -0.00025 0.00000 0.00690 1.11136 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02955 0.01306 0.01686 0.01062 0.01113 -0.00912 -0.00414 0.02955 0.00249 0.02973 -0.02813 -0.01316 0.00145 -0.00128 -0.00060 0.01306 0.02973 1.84471 -0.04755 -0.00105 0.05435 -0.00633 -0.00985 0.01686 -0.02813 -0.04755 1.81970 0.09527 -0.00622 0.03450 0.00154 0.01062 -0.01316 -0.00105 0.09527 1.76913 -0.00992 0.00156 0.02758 0.01113 0.00145 0.05435 -0.00622 -0.00992 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00633 0.03450 0.00156 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00985 0.00154 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14972129677166E+00 2.77238142931569E-16 1.24761755475967E-01 8.52452123293645E+00 -9.04063467300521E-17 -5.54672474133233E-01 1.07117074515374E+01 -3.76296409725163E+00 5.73744050299139E-01 1.49270896857421E+01 -3.60866368511071E+00 -6.87568991388393E-01 1.07117074515374E+01 3.76296409725163E+00 5.73744050299137E-01 1.49270896857421E+01 3.60866368511072E+00 -6.87568991388394E-01 1.71513878714348E+01 2.93574925551872E-16 2.09931381366655E-01 2.13768813679797E+01 -8.62675375796384E-18 -8.71921663677089E-01 1.05607529320384E+01 2.15742623873265E+00 3.76246740113841E+00 9.80985471525041E+00 7.91105546502317E-15 2.85778250570966E+00 1.05607529320384E+01 -2.15742623873265E+00 3.76246740113843E+00 Reduced coordinates (xred) 1.63299027881537E-01 1.63299027881537E-01 4.12974063237375E-03 3.35455306739999E-01 3.35455306739999E-01 -1.83602214103868E-02 6.77998613657190E-01 1.65051455824966E-01 1.89915099227620E-02 8.33364814188588E-01 3.41451064014394E-01 -2.27592309074543E-02 1.65051455824966E-01 6.77998613657190E-01 1.89915099227620E-02 3.41451064014394E-01 8.33364814188588E-01 -2.27592309074543E-02 6.74938090035930E-01 6.74938090035930E-01 6.94894162343865E-03 8.41218890831479E-01 8.41218890831479E-01 -2.88614913199728E-02 2.68540293575033E-01 5.62629109941589E-01 1.24541486653384E-01 3.86035500722845E-01 3.86035500722846E-01 9.45954991358667E-02 5.62629109941589E-01 2.68540293575033E-01 1.24541486653385E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.02883E-04 8.23354E-05 (free atoms) 2.18406817782378E-05 4.92333437527702E-23 -6.40751614731982E-05 -6.67256340563983E-05 5.66977249198031E-22 -8.76047013868918E-05 -2.09442877857927E-05 -9.91065352314025E-05 4.51370957536814E-05 4.97714255663306E-05 4.27077368137873E-06 7.14296634195185E-05 -2.09442877857927E-05 9.91065352314025E-05 4.51370957536814E-05 4.97714255663306E-05 -4.27077368137873E-06 7.14296634195185E-05 -1.58011800713388E-05 -2.20550964575046E-21 6.68576836642850E-05 1.92724851187481E-05 -7.86233125897373E-24 7.46382342709544E-05 9.08689405356221E-05 -5.43395588640365E-05 3.99664817948353E-05 -1.97978509401569E-04 6.69845403210270E-21 -3.02882537011220E-04 9.08689405356221E-05 5.43395588640365E-05 3.99664817948353E-05 Reduced forces (fred) -2.77505455748685E-04 -2.77505455748685E-04 1.93574617377540E-03 8.47809041720985E-04 8.47809041720985E-04 2.64658662757089E-03 -4.60926436391280E-04 9.93158368191073E-04 -1.36361670250445E-03 -6.01060352453031E-04 -6.63720873269375E-04 -2.15792975748073E-03 9.93158368191073E-04 -4.60926436391280E-04 -1.36361670250445E-03 -6.63720873269375E-04 -6.01060352453031E-04 -2.15792975748073E-03 2.00768168392668E-04 2.00768168392668E-04 -2.01980771277119E-03 -2.44874213204138E-04 -2.44874213204138E-04 -2.25486246285600E-03 -1.55320469212188E-03 -7.55938127940074E-04 -1.20740958641169E-03 2.51549457282374E-03 2.51549457282374E-03 9.15024946707464E-03 -7.55938127940074E-04 -1.55320469212188E-03 -1.20740958641169E-03 Scale of Primitive Cell (acell) [bohr] 1.46719366304879E+01 1.46719366304879E+01 3.02105547495981E+01 Real space primitive translations (rprimd) [bohr] 1.27058971220025E+01 -7.33596831524395E+00 0.00000000000000E+00 1.27058971220025E+01 7.33596831524395E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02105547495981E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63185516336638E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716138443313E+01 1.46716138443313E+01 3.02105547495981E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.06546764036054E-06 0.00000000000000E+00 8.46536741187173E-09 0.00000000000000E+00 2.61745228489457E-06 0.00000000000000E+00 8.46536741187173E-09 0.00000000000000E+00 1.13908145755731E-06 Total energy (etotal) [Ha]= -6.97162085250198E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.80354E-06 Relative =-2.58697E-08 --- Iteration: ( 59/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716210748631 -6.972E+01 1.403E-07 8.047E-04 1.697E-03 1.788E-03 ETOT 2 -69.716209155482 1.593E-06 7.567E-09 1.158E-04 1.558E-03 2.302E-04 ETOT 3 -69.716209008797 1.467E-07 2.364E-08 1.817E-05 4.104E-04 2.831E-04 ETOT 4 -69.716208997174 1.162E-08 4.429E-09 7.523E-06 1.347E-04 2.568E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.347E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.45220656E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03986563E-06 sigma(3 1)= 3.12122794E-08 sigma(3 3)= -1.96942714E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51553519 2 1.90945 1.58233846 3 1.90945 1.51729016 4 1.90945 1.52805922 5 1.90945 1.51729016 6 1.90945 1.52805922 7 1.90945 1.50316588 8 1.90945 1.52821700 9 1.41465 4.64239219 10 1.50737 2.68372859 11 1.41465 4.64239219 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430853168885168 Compensation charge over fine fft grid = 0.430949227557839 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00104 -4.09571 33.39930 0.00000 -0.00088 -0.00108 0.00000 0.00655 0.01397 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85873 0.00000 0.00000 -0.00100 0.00655 0.00000 -1.13703 -0.00002 0.00000 8.87273 0.00020 -0.00104 0.01397 0.00000 -0.00002 -1.13623 0.00000 0.00020 8.86355 Atom # 11 0.65176 -1.87956 -0.00205 0.00217 0.00100 0.01461 -0.01549 -0.00716 -1.87956 5.49107 0.00555 -0.00591 -0.00273 -0.03972 0.04231 0.01960 -0.00205 0.00555 -0.37253 0.00057 0.00109 1.31024 -0.00295 -0.00587 0.00217 -0.00591 0.00057 -0.37066 0.00021 -0.00295 1.30023 -0.00133 0.00100 -0.00273 0.00109 0.00021 -0.36998 -0.00587 -0.00133 1.29670 0.01461 -0.03972 1.31024 -0.00295 -0.00587 -2.09257 0.01466 0.03011 -0.01549 0.04231 -0.00295 1.30023 -0.00133 0.01466 -2.04118 0.00762 -0.00716 0.01960 -0.00587 -0.00133 1.29670 0.03011 0.00762 -2.02356 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01095 0.00000 0.10513 -0.04378 0.00000 -0.00044 -0.00041 -0.01095 0.00015 0.00000 0.00463 -0.00032 0.00000 0.00003 0.00000 0.00000 0.00000 1.27516 0.00000 0.00000 0.00906 0.00000 0.00000 0.10513 0.00463 0.00000 0.84719 0.00697 0.00000 0.00364 0.00007 -0.04378 -0.00032 0.00000 0.00697 1.11110 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02954 0.01305 0.01685 0.01061 0.01112 -0.00911 -0.00415 0.02954 0.00249 0.02971 -0.02813 -0.01320 0.00145 -0.00128 -0.00060 0.01305 0.02971 1.84470 -0.04746 -0.00103 0.05434 -0.00632 -0.00986 0.01685 -0.02813 -0.04746 1.81971 0.09524 -0.00621 0.03450 0.00155 0.01061 -0.01320 -0.00103 0.09524 1.76930 -0.00993 0.00157 0.02758 0.01112 0.00145 0.05434 -0.00621 -0.00993 0.00203 -0.00040 -0.00052 -0.00911 -0.00128 -0.00632 0.03450 0.00157 -0.00040 0.00113 0.00018 -0.00415 -0.00060 -0.00986 0.00155 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14900771816730E+00 2.12070475167963E-16 1.24977792037741E-01 8.52391796955476E+00 4.28337241969472E-17 -5.54535060835927E-01 1.07116185523873E+01 -3.76318251810920E+00 5.73835912332572E-01 1.49268618802565E+01 -3.60850123756535E+00 -6.87829546634102E-01 1.07116185523873E+01 3.76318251810920E+00 5.73835912332571E-01 1.49268618802566E+01 3.60850123756536E+00 -6.87829546634103E-01 1.71511500965395E+01 -3.21454573371712E-17 2.10994607261635E-01 2.13764681454936E+01 9.02266530513078E-17 -8.71280572851074E-01 1.05619889470455E+01 2.15722084458371E+00 3.76188988455683E+00 9.81014519760136E+00 5.50418943603934E-15 2.85722811399744E+00 1.05619889470455E+01 -2.15722084458371E+00 3.76188988455684E+00 Reduced coordinates (xred) 1.63270749917933E-01 1.63270749917933E-01 4.13688666111732E-03 3.35431161777375E-01 3.35431161777375E-01 -1.83556507031366E-02 6.78009182740250E-01 1.65032871014058E-01 1.89945276892220E-02 8.33343770320003E-01 3.41452758710038E-01 -2.27678280292686E-02 1.65032871014058E-01 6.78009182740250E-01 1.89945276892220E-02 3.41452758710038E-01 8.33343770320004E-01 -2.27678280292687E-02 6.74927917331996E-01 6.74927917331996E-01 6.98412703662387E-03 8.41201612961382E-01 8.41201612961382E-01 -2.88402357022742E-02 2.68602607435688E-01 5.62663070118062E-01 1.24522219750175E-01 3.86046465086764E-01 3.86046465086764E-01 9.45770338861159E-02 5.62663070118062E-01 2.68602607435688E-01 1.24522219750176E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.56807E-04 9.35677E-05 (free atoms) 4.00098782558587E-05 1.07834987452138E-21 -6.93302025170201E-05 -4.44872700031235E-05 -1.84231337298581E-21 -1.31874723252754E-04 6.85453905032217E-05 -1.31984948279719E-04 -9.11918729882541E-05 6.51998423070001E-05 3.80037073720766E-06 6.74400711767272E-05 6.85453905032217E-05 1.31984948279719E-04 -9.11918729882541E-05 6.51998423070001E-05 -3.80037073720766E-06 6.74400711767272E-05 -2.57048784795366E-05 5.18815622177398E-22 4.71928924830108E-05 1.79833641753251E-05 1.19717983907158E-21 6.69133314875969E-05 -1.01231716125016E-04 -7.45408084255726E-05 1.95704841033375E-04 -5.28281273189363E-05 4.62478982397952E-21 -2.56807376644531E-04 -1.01231716125015E-04 7.45408084255726E-05 1.95704841033375E-04 Reduced forces (fred) -5.08362011474593E-04 -5.08362011474593E-04 2.09450641071380E-03 5.65251359156274E-04 5.65251359156274E-04 3.98401336266388E-03 -1.83917030172103E-03 9.73068363691097E-05 2.75496040173843E-03 -8.00544057081352E-04 -8.56302923109564E-04 -2.03740442535089E-03 9.73068363691097E-05 -1.83917030172103E-03 2.75496040173843E-03 -8.56302923109564E-04 -8.00544057081352E-04 -2.03740442535089E-03 3.26603936283004E-04 3.26603936283004E-04 -1.42572518552109E-03 -2.28495051316727E-04 -2.28495051316727E-04 -2.02149130789836E-03 7.39411655542799E-04 1.83307099512871E-03 -5.91235896147138E-03 6.71229562223370E-04 6.71229562223370E-04 7.75830269020943E-03 1.83307099512871E-03 7.39411655542798E-04 -5.91235896147138E-03 Scale of Primitive Cell (acell) [bohr] 1.46719543654790E+01 1.46719543654790E+01 3.02105912671986E+01 Real space primitive translations (rprimd) [bohr] 1.27059124805048E+01 -7.33597718273949E+00 0.00000000000000E+00 1.27059124805048E+01 7.33597718273949E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02105912671986E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63187558623715E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716315789323E+01 1.46716315789323E+01 3.02105912671986E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.45220655879899E-06 0.00000000000000E+00 3.12122794228947E-08 0.00000000000000E+00 1.03986563191892E-06 0.00000000000000E+00 3.12122794228947E-08 0.00000000000000E+00 -1.96942714317331E-07 Total energy (etotal) [Ha]= -6.97162089971738E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.72154E-07 Relative =-6.77251E-09 --- Iteration: ( 60/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716210355672 -6.972E+01 2.472E-07 1.720E-03 1.673E-03 1.769E-03 ETOT 2 -69.716209107227 1.248E-06 1.877E-08 9.717E-05 1.620E-03 4.847E-04 ETOT 3 -69.716209077891 2.934E-08 1.219E-08 9.379E-06 3.163E-04 1.684E-04 ETOT 4 -69.716209109801 -3.191E-08 1.246E-09 4.403E-06 4.152E-05 1.516E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 4.152E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.90974994E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.52318206E-07 sigma(3 1)= 6.51635329E-08 sigma(3 3)= -7.75464901E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51605670 2 1.90945 1.58189794 3 1.90945 1.51717791 4 1.90945 1.52859736 5 1.90945 1.51717791 6 1.90945 1.52859736 7 1.90945 1.50455614 8 1.90945 1.52845302 9 1.41465 4.64083886 10 1.50737 2.68812635 11 1.41465 4.64083886 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430713235344151 Compensation charge over fine fft grid = 0.430811921171059 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00105 -4.09567 33.39887 0.00000 -0.00088 -0.00108 0.00000 0.00649 0.01399 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85861 0.00000 0.00000 -0.00099 0.00649 0.00000 -1.13703 -0.00002 0.00000 8.87261 0.00020 -0.00105 0.01399 0.00000 -0.00002 -1.13623 0.00000 0.00020 8.86344 Atom # 11 0.65176 -1.87954 -0.00205 0.00218 0.00100 0.01458 -0.01551 -0.00715 -1.87954 5.49100 0.00554 -0.00592 -0.00273 -0.03965 0.04237 0.01958 -0.00205 0.00554 -0.37251 0.00057 0.00109 1.31016 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37065 0.00021 -0.00295 1.30016 -0.00132 0.00100 -0.00273 0.00109 0.00021 -0.36997 -0.00587 -0.00132 1.29663 0.01458 -0.03965 1.31016 -0.00295 -0.00587 -2.09212 0.01469 0.03014 -0.01551 0.04237 -0.00295 1.30016 -0.00132 0.01469 -2.04083 0.00758 -0.00715 0.01958 -0.00587 -0.00132 1.29663 0.03014 0.00758 -2.02321 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01095 0.00000 0.10537 -0.04417 0.00000 -0.00044 -0.00041 -0.01095 0.00015 0.00000 0.00469 -0.00040 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27541 0.00000 0.00000 0.00907 0.00000 0.00000 0.10537 0.00469 0.00000 0.84722 0.00692 0.00000 0.00364 0.00007 -0.04417 -0.00040 0.00000 0.00692 1.11100 0.00000 0.00009 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02954 0.01306 0.01691 0.01065 0.01110 -0.00912 -0.00414 0.02954 0.00249 0.02966 -0.02817 -0.01319 0.00144 -0.00128 -0.00060 0.01306 0.02966 1.84453 -0.04736 -0.00091 0.05431 -0.00633 -0.00986 0.01691 -0.02817 -0.04736 1.81980 0.09509 -0.00623 0.03452 0.00156 0.01065 -0.01319 -0.00091 0.09509 1.76916 -0.00993 0.00157 0.02759 0.01110 0.00144 0.05431 -0.00623 -0.00993 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00633 0.03452 0.00157 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00986 0.00156 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14904333674125E+00 1.47908910187693E-16 1.24435414022007E-01 8.52386095701454E+00 3.45363352409541E-17 -5.56416256687423E-01 1.07121224427470E+01 -3.76426758158995E+00 5.75593273817358E-01 1.49275036038872E+01 -3.60812528442882E+00 -6.85973526632375E-01 1.07121224427470E+01 3.76426758158995E+00 5.75593273817357E-01 1.49275036038872E+01 3.60812528442883E+00 -6.85973526632375E-01 1.71533381392052E+01 1.82793176544490E-16 2.10424018382986E-01 2.13787193386519E+01 1.02761681511240E-17 -8.73657034236293E-01 1.05603402036982E+01 2.15663716449682E+00 3.76195833317248E+00 9.80812267674117E+00 -1.24622399332935E-15 2.85532944239664E+00 1.05603402036982E+01 -2.15663716449682E+00 3.76195833317245E+00 Reduced coordinates (xred) 1.63270451623482E-01 1.63270451623482E-01 4.11889053516602E-03 3.35425425833367E-01 3.35425425833367E-01 -1.84177283556674E-02 6.78095906415351E-01 1.64977027330877E-01 1.90524996944379E-02 8.33334722784237E-01 3.41500079945038E-01 -2.27061555460478E-02 1.64977027330877E-01 6.78095906415351E-01 1.90524996944379E-02 3.41500079945038E-01 8.33334722784239E-01 -2.27061555460478E-02 6.75006992584948E-01 6.75006992584948E-01 6.96516746861147E-03 8.41281442072110E-01 8.41281442072110E-01 -2.89185977929135E-02 2.68574712152262E-01 5.62552549926249E-01 1.24523188948869E-01 3.85962856745623E-01 3.85962856745623E-01 9.45132019489919E-02 5.62552549926249E-01 2.68574712152262E-01 1.24523188948867E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51584E-04 6.83108E-05 (free atoms) 7.69797722452572E-05 3.11717336139628E-21 -7.10567556412584E-05 8.13436756603062E-05 1.27721164952060E-21 -9.37547552907332E-05 2.55034653037999E-05 4.25536688854814E-05 -1.15666428253273E-04 3.67255284201971E-05 2.07747400722980E-05 6.84935744422135E-05 2.55034653037999E-05 -4.25536688854813E-05 -1.15666428253273E-04 3.67255284201971E-05 -2.07747400722980E-05 6.84935744422135E-05 -5.74347576217373E-05 -5.35306191514768E-21 5.79995470043431E-05 -4.13509882269584E-05 9.05043386481158E-22 7.44693583608864E-05 -1.51584303860734E-04 -2.25783156981960E-06 1.79091808398368E-05 1.19172918216605E-04 6.42468109145386E-21 9.08699515092077E-05 -1.51584303860733E-04 2.25783156981959E-06 1.79091808398368E-05 Reduced forces (fred) -9.78108432732810E-04 -9.78108432732810E-04 2.14668895222878E-03 -1.03355638490772E-03 -1.03355638490772E-03 2.83241608183794E-03 -1.18721777240151E-05 -6.36224166289064E-04 3.49438756996796E-03 -3.14231602458844E-04 -6.19040814350012E-04 -2.06925292643653E-03 -6.36224166289064E-04 -1.18721777240151E-05 3.49438756996796E-03 -6.19040814350012E-04 -3.14231602458844E-04 -2.06925292643653E-03 7.29768601845239E-04 7.29768601845239E-04 -1.75221885188638E-03 5.25407507803000E-04 5.25407507803000E-04 -2.24978677157697E-03 1.90947337834356E-03 1.94260052501229E-03 -5.41052575583989E-04 -1.51421643454162E-03 -1.51421643454162E-03 -2.74526354649826E-03 1.94260052501229E-03 1.90947337834356E-03 -5.41052575583989E-04 Scale of Primitive Cell (acell) [bohr] 1.46721071277139E+01 1.46721071277139E+01 3.02109058154398E+01 Real space primitive translations (rprimd) [bohr] 1.27060447726003E+01 -7.33605356385696E+00 0.00000000000000E+00 1.27060447726003E+01 7.33605356385696E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109058154398E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63205150285420E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717843378064E+01 1.46717843378064E+01 3.02109058154398E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.90974994258357E-06 0.00000000000000E+00 6.51635328539982E-08 0.00000000000000E+00 4.52318205689312E-07 0.00000000000000E+00 6.51635328539982E-08 0.00000000000000E+00 -7.75464900834225E-07 Total energy (etotal) [Ha]= -6.97162091098015E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.12628E-07 Relative =-1.61552E-09 --- Iteration: ( 61/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716210999482 -6.972E+01 5.168E-08 6.085E-04 1.291E-03 1.443E-03 ETOT 2 -69.716209826584 1.173E-06 5.933E-09 1.175E-04 1.051E-03 3.923E-04 ETOT 3 -69.716209635853 1.907E-07 1.302E-08 1.081E-05 3.157E-04 1.903E-04 ETOT 4 -69.716209631204 4.649E-09 2.595E-09 7.033E-06 1.567E-04 1.343E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.567E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.79603820E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.35202139E-06 sigma(3 1)= 4.49975642E-08 sigma(3 3)= 9.69183868E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51610991 2 1.90945 1.58214206 3 1.90945 1.51720228 4 1.90945 1.52860366 5 1.90945 1.51720228 6 1.90945 1.52860366 7 1.90945 1.50498050 8 1.90945 1.52840246 9 1.41465 4.64098968 10 1.50737 2.68793515 11 1.41465 4.64098968 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430752945275249 Compensation charge over fine fft grid = 0.430877229584905 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00105 -4.09573 33.39959 0.00000 -0.00087 -0.00109 0.00000 0.00645 0.01404 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85881 0.00000 0.00000 -0.00099 0.00645 0.00000 -1.13704 -0.00002 0.00000 8.87281 0.00021 -0.00105 0.01404 0.00000 -0.00002 -1.13624 0.00000 0.00021 8.86363 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00100 0.01459 -0.01550 -0.00714 -1.87957 5.49110 0.00554 -0.00591 -0.00273 -0.03969 0.04236 0.01956 -0.00205 0.00554 -0.37253 0.00057 0.00109 1.31026 -0.00295 -0.00587 0.00218 -0.00591 0.00057 -0.37067 0.00021 -0.00295 1.30026 -0.00132 0.00100 -0.00273 0.00109 0.00021 -0.36999 -0.00587 -0.00132 1.29673 0.01459 -0.03969 1.31026 -0.00295 -0.00587 -2.09269 0.01470 0.03012 -0.01550 0.04236 -0.00295 1.30026 -0.00132 0.01470 -2.04135 0.00760 -0.00714 0.01956 -0.00587 -0.00132 1.29673 0.03012 0.00760 -2.02375 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10549 -0.04448 0.00000 -0.00044 -0.00041 -0.01095 0.00015 0.00000 0.00471 -0.00046 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27538 0.00000 0.00000 0.00907 0.00000 0.00000 0.10549 0.00471 0.00000 0.84733 0.00689 0.00000 0.00364 0.00007 -0.04448 -0.00046 0.00000 0.00689 1.11113 0.00000 0.00009 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02953 0.01307 0.01690 0.01062 0.01111 -0.00912 -0.00414 0.02953 0.00249 0.02969 -0.02816 -0.01317 0.00144 -0.00128 -0.00060 0.01307 0.02969 1.84462 -0.04742 -0.00094 0.05432 -0.00634 -0.00985 0.01690 -0.02816 -0.04742 1.81988 0.09512 -0.00623 0.03452 0.00155 0.01062 -0.01317 -0.00094 0.09512 1.76913 -0.00993 0.00157 0.02758 0.01111 0.00144 0.05432 -0.00623 -0.00993 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00634 0.03452 0.00157 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00985 0.00155 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14958068475136E+00 6.94677105331782E-16 1.24159459764754E-01 8.52429236425528E+00 2.85527487347739E-17 -5.56387658439068E-01 1.07121590013208E+01 -3.76395955350266E+00 5.75245535718642E-01 1.49276541649376E+01 -3.60828693221603E+00 -6.85917689933031E-01 1.07121590013208E+01 3.76395955350266E+00 5.75245535718641E-01 1.49276541649376E+01 3.60828693221604E+00 -6.85917689933030E-01 1.71530515731713E+01 4.21244127752266E-16 2.09670056327630E-01 2.13785644875366E+01 -2.69843186345827E-16 -8.73469584680706E-01 1.05596649159584E+01 2.15688721241568E+00 3.76231212763644E+00 9.80831656396657E+00 -6.50719282679313E-17 2.85600219408752E+00 1.05596649159584E+01 -2.15688721241568E+00 3.76231212763643E+00 Reduced coordinates (xred) 1.63291909237460E-01 1.63291909237460E-01 4.10976413418588E-03 3.35443043720682E-01 3.35443043720682E-01 -1.84168169520794E-02 6.78077647529693E-01 1.64999775598294E-01 1.90410257545123E-02 8.33353258446845E-01 3.41495640376408E-01 -2.27043507311606E-02 1.64999775598293E-01 6.78077647529694E-01 1.90410257545123E-02 3.41495640376408E-01 8.33353258446846E-01 -2.27043507311606E-02 6.74997006546842E-01 6.74997006546842E-01 6.94022412098671E-03 8.41276957152404E-01 8.41276957152404E-01 -2.89124483806915E-02 2.68531609752024E-01 5.62544094533500E-01 1.24535137903058E-01 3.85971224519393E-01 3.85971224519393E-01 9.45356512234846E-02 5.62544094533500E-01 2.68531609752024E-01 1.24535137903057E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34276E-04 6.28313E-05 (free atoms) 6.83173120627410E-05 1.99834252618109E-21 -5.98668402706036E-05 7.96733783681008E-05 -3.42261931227926E-21 -7.78283236531519E-05 2.30211938211885E-05 -5.66624584540828E-06 -1.34275513849456E-04 2.10476080357208E-05 1.25369009845717E-05 6.47878798870135E-05 2.30211938211885E-05 5.66624584540828E-06 -1.34275513849456E-04 2.10476080357208E-05 -1.25369009845717E-05 6.47878798870135E-05 -2.77721735840401E-05 -4.01564398830908E-21 8.06155546659678E-05 -1.51559742825546E-05 7.72630727390484E-22 7.02210011644758E-05 -1.02070490961298E-04 -3.12421316702786E-05 1.02804120242017E-04 1.09408356445299E-05 -1.18892076374094E-21 -7.97743644658362E-05 -1.02070490961298E-04 3.12421316702786E-05 1.02804120242017E-04 Reduced forces (fred) -8.68041165950943E-04 -8.68041165950943E-04 1.80862801443796E-03 -1.01233157695640E-03 -1.01233157695640E-03 2.35125965959747E-03 -3.34075563621786E-04 -2.50939956537289E-04 4.05657714526866E-03 -1.75460137396834E-04 -3.59402539958699E-04 -1.95729679452002E-03 -2.50939956537289E-04 -3.34075563621786E-04 4.05657714526866E-03 -3.59402539958699E-04 -1.75460137396834E-04 -1.95729679452002E-03 3.52873806228538E-04 3.52873806228538E-04 -2.43546427219608E-03 1.92572119571523E-04 1.92572119571523E-04 -2.12143599585152E-03 1.06771623505415E-03 1.52610326129432E-03 -3.10579965518341E-03 -1.39014481726585E-04 -1.39014481726585E-04 2.41005120288172E-03 1.52610326129432E-03 1.06771623505415E-03 -3.10579965518341E-03 Scale of Primitive Cell (acell) [bohr] 1.46720790718720E+01 1.46720790718720E+01 3.02108480464779E+01 Real space primitive translations (rprimd) [bohr] 1.27060204762412E+01 -7.33603953593599E+00 0.00000000000000E+00 1.27060204762412E+01 7.33603953593599E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108480464779E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63201919427510E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717562825817E+01 1.46717562825817E+01 3.02108480464779E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.79603819810631E-06 0.00000000000000E+00 4.49975641612535E-08 0.00000000000000E+00 1.35202138602801E-06 0.00000000000000E+00 4.49975641612535E-08 0.00000000000000E+00 9.69183867922133E-08 Total energy (etotal) [Ha]= -6.97162096312041E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.21403E-07 Relative =-7.47893E-09 --- Iteration: ( 62/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716224703811 -6.972E+01 7.110E-07 6.438E-03 4.219E-03 4.321E-03 ETOT 2 -69.716212687611 1.202E-05 8.048E-08 1.480E-03 3.440E-03 9.688E-04 ETOT 3 -69.716210074435 2.613E-06 1.535E-07 9.054E-05 9.729E-04 5.452E-04 ETOT 4 -69.716210194295 -1.199E-07 1.971E-08 8.248E-05 4.825E-04 4.087E-04 ETOT 5 -69.716210102996 9.130E-08 5.206E-09 1.102E-05 1.351E-04 3.591E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.351E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.44450108E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.00658015E-06 sigma(3 1)= 1.67429420E-09 sigma(3 3)= -6.79652048E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51619182 2 1.90945 1.58202776 3 1.90945 1.51715338 4 1.90945 1.52915025 5 1.90945 1.51715338 6 1.90945 1.52915025 7 1.90945 1.50437277 8 1.90945 1.52869547 9 1.41465 4.63905118 10 1.50737 2.68815278 11 1.41465 4.63905118 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430760781552234 Compensation charge over fine fft grid = 0.430919029722871 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09573 33.39955 0.00000 -0.00087 -0.00109 0.00000 0.00640 0.01409 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00099 0.00640 0.00000 -1.13704 -0.00002 0.00000 8.87279 0.00021 -0.00106 0.01409 0.00000 -0.00002 -1.13624 0.00000 0.00021 8.86361 Atom # 11 0.65176 -1.87955 -0.00206 0.00218 0.00100 0.01462 -0.01550 -0.00711 -1.87955 5.49104 0.00555 -0.00591 -0.00272 -0.03977 0.04234 0.01948 -0.00206 0.00555 -0.37252 0.00057 0.00109 1.31021 -0.00296 -0.00586 0.00218 -0.00591 0.00057 -0.37066 0.00022 -0.00296 1.30019 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.36998 -0.00586 -0.00133 1.29667 0.01462 -0.03977 1.31021 -0.00296 -0.00586 -2.09241 0.01474 0.03008 -0.01550 0.04234 -0.00296 1.30019 -0.00133 0.01474 -2.04095 0.00766 -0.00711 0.01948 -0.00586 -0.00133 1.29667 0.03008 0.00766 -2.02344 Augmentation waves occupancies Rhoij: Atom # 1 1.46734 -0.01094 0.00000 0.10560 -0.04480 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00474 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27529 0.00000 0.00000 0.00907 0.00000 0.00000 0.10560 0.00474 0.00000 0.84748 0.00678 0.00000 0.00364 0.00007 -0.04480 -0.00054 0.00000 0.00678 1.11142 0.00000 0.00009 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02953 0.01310 0.01691 0.01053 0.01113 -0.00912 -0.00413 0.02953 0.00249 0.02974 -0.02814 -0.01313 0.00145 -0.00128 -0.00060 0.01310 0.02974 1.84476 -0.04760 -0.00096 0.05434 -0.00636 -0.00983 0.01691 -0.02814 -0.04760 1.81995 0.09518 -0.00625 0.03450 0.00153 0.01053 -0.01313 -0.00096 0.09518 1.76884 -0.00991 0.00155 0.02756 0.01113 0.00145 0.05434 -0.00625 -0.00991 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00636 0.03450 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00983 0.00153 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15113434539632E+00 2.12974774856329E-15 1.23378742746857E-01 8.52568100068082E+00 -5.86479254219789E-17 -5.57055696231672E-01 1.07123316081740E+01 -3.76330802819410E+00 5.74374117651729E-01 1.49283076974370E+01 -3.60851255604787E+00 -6.84984032131626E-01 1.07123316081741E+01 3.76330802819412E+00 5.74374117651728E-01 1.49283076974370E+01 3.60851255604788E+00 -6.84984032131625E-01 1.71533683876582E+01 3.83283721162436E-16 2.07877202263289E-01 2.13790472337986E+01 -3.00993766730773E-16 -8.74408986218017E-01 1.05570437918244E+01 2.15728638284532E+00 3.76365520693044E+00 9.80804337618806E+00 1.29738989290866E-15 2.85736432608837E+00 1.05570437918244E+01 -2.15728638284532E+00 3.76365520693045E+00 Reduced coordinates (xred) 1.63353196517869E-01 1.63353196517869E-01 4.08392557314811E-03 3.35497993577924E-01 3.35497993577924E-01 -1.84389462306002E-02 6.78040650539814E-01 1.65051123782208E-01 1.90121984987729E-02 8.33395111376457E-01 3.41506290541832E-01 -2.26734666259332E-02 1.65051123782208E-01 6.78040650539816E-01 1.90121984987728E-02 3.41506290541832E-01 8.33395111376458E-01 -2.26734666259331E-02 6.75010087370471E-01 6.75010087370471E-01 6.88088566552650E-03 8.41296718816283E-01 8.41296718816283E-01 -2.89435695380130E-02 2.68401502690773E-01 5.62468667091212E-01 1.24579708026623E-01 3.85960825108701E-01 3.85960825108701E-01 9.45808247297177E-02 5.62468667091212E-01 2.68401502690773E-01 1.24579708026623E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.59105E-04 8.86478E-05 (free atoms) 5.80947997848780E-05 1.06854818904340E-22 -4.64379006194294E-05 7.62507603038251E-05 -7.77644854661844E-22 -1.25092660869899E-05 1.48020379843070E-05 -9.85135815350175E-05 -6.90572087928151E-05 -6.85853597672970E-06 4.82141800739682E-07 5.11901122492229E-05 1.48020379843070E-05 9.85135815350175E-05 -6.90572087928151E-05 -6.85853597672970E-06 -4.82141800739681E-07 5.11901122492229E-05 2.47882724994241E-05 3.07618760695764E-22 1.17985317764877E-04 3.32665494548995E-05 4.28160186934469E-22 7.47993223719293E-05 -2.18356969160476E-05 -1.99826669259992E-05 1.30500893863870E-04 -1.64615992226086E-04 7.05039423261180E-21 -3.59105068070942E-04 -2.18356969160476E-05 1.99826669259992E-05 1.30500893863870E-04 Reduced forces (fred) -7.38153044496898E-04 -7.38153044496898E-04 1.40292708366184E-03 -9.68842840872007E-04 -9.68842840872007E-04 3.77915193324395E-04 -9.10773698605686E-04 5.34624045165655E-04 2.08627494450074E-03 9.06816274212730E-05 8.36076112287009E-05 -1.54649529656121E-03 5.34624045165655E-04 -9.10773698605686E-04 2.08627494450074E-03 8.36076112287009E-05 9.06816274212730E-05 -1.54649529656121E-03 -3.14960011584917E-04 -3.14960011584917E-04 -3.56443326590737E-03 -4.22685074240199E-04 -4.22685074240199E-04 -2.25974890758147E-03 1.30851058555208E-04 4.24038061193080E-04 -3.94253908987222E-03 2.09161226623579E-03 2.09161226623579E-03 1.08488587803680E-02 4.24038061193080E-04 1.30851058555208E-04 -3.94253908987222E-03 Scale of Primitive Cell (acell) [bohr] 1.46720657319474E+01 1.46720657319474E+01 3.02108205786302E+01 Real space primitive translations (rprimd) [bohr] 1.27060089238665E+01 -7.33603286597372E+00 0.00000000000000E+00 1.27060089238665E+01 7.33603286597372E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108205786302E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63200383231261E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717429429506E+01 1.46717429429506E+01 3.02108205786302E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.44450108104570E-06 0.00000000000000E+00 1.67429420032546E-09 0.00000000000000E+00 1.00658015266558E-06 0.00000000000000E+00 1.67429420032546E-09 0.00000000000000E+00 -6.79652048346481E-08 Total energy (etotal) [Ha]= -6.97162101029961E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.71792E-07 Relative =-6.76732E-09 --- Iteration: ( 63/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217883061 -6.972E+01 6.348E-07 3.351E-03 3.619E-03 3.641E-03 ETOT 2 -69.716211624229 6.259E-06 5.633E-08 4.910E-04 2.864E-03 7.770E-04 ETOT 3 -69.716210736339 8.879E-07 7.037E-08 6.277E-05 7.547E-04 5.173E-04 ETOT 4 -69.716210741953 -5.614E-09 1.204E-08 3.926E-05 3.037E-04 3.886E-04 ETOT 5 -69.716210711193 3.076E-08 4.020E-09 4.160E-06 8.684E-05 3.601E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 8.684E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.07329257E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.76301590E-07 sigma(3 1)= -2.07074603E-08 sigma(3 3)= -4.28693593E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51567202 2 1.90945 1.58277619 3 1.90945 1.51703448 4 1.90945 1.53038214 5 1.90945 1.51703448 6 1.90945 1.53038214 7 1.90945 1.50464220 8 1.90945 1.52760533 9 1.41465 4.63829446 10 1.50737 2.68634099 11 1.41465 4.63829446 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430742099120729 Compensation charge over fine fft grid = 0.430821727944744 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09573 33.39958 0.00000 -0.00086 -0.00109 0.00000 0.00634 0.01411 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85881 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13704 -0.00002 0.00000 8.87281 0.00022 -0.00106 0.01411 0.00000 -0.00002 -1.13624 0.00000 0.00022 8.86362 Atom # 11 0.65175 -1.87953 -0.00206 0.00218 0.00099 0.01463 -0.01550 -0.00710 -1.87953 5.49097 0.00555 -0.00591 -0.00271 -0.03977 0.04236 0.01943 -0.00206 0.00555 -0.37251 0.00057 0.00109 1.31014 -0.00297 -0.00586 0.00218 -0.00591 0.00057 -0.37064 0.00022 -0.00297 1.30011 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.36997 -0.00586 -0.00134 1.29661 0.01463 -0.03977 1.31014 -0.00297 -0.00586 -2.09204 0.01479 0.03006 -0.01550 0.04236 -0.00297 1.30011 -0.00134 0.01479 -2.04056 0.00768 -0.00710 0.01943 -0.00586 -0.00134 1.29661 0.03006 0.00768 -2.02310 Augmentation waves occupancies Rhoij: Atom # 1 1.46720 -0.01095 0.00000 0.10566 -0.04492 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00476 -0.00058 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27535 0.00000 0.00000 0.00907 0.00000 0.00000 0.10566 0.00476 0.00000 0.84761 0.00666 0.00000 0.00364 0.00007 -0.04492 -0.00058 0.00000 0.00666 1.11158 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02953 0.01312 0.01695 0.01050 0.01113 -0.00912 -0.00412 0.02953 0.00249 0.02974 -0.02816 -0.01309 0.00145 -0.00128 -0.00059 0.01312 0.02974 1.84470 -0.04766 -0.00090 0.05434 -0.00638 -0.00982 0.01695 -0.02816 -0.04766 1.82002 0.09513 -0.00627 0.03450 0.00153 0.01050 -0.01309 -0.00090 0.09513 1.76854 -0.00990 0.00154 0.02756 0.01113 0.00145 0.05434 -0.00627 -0.00990 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00638 0.03450 0.00154 -0.00041 0.00113 0.00018 -0.00412 -0.00059 -0.00982 0.00153 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15234727172070E+00 -9.54277279775985E-17 1.22456702452638E-01 8.52674958437529E+00 -4.98623728185175E-17 -5.58426118822169E-01 1.07127112815955E+01 -3.76353280251822E+00 5.74773480330478E-01 1.49290564399230E+01 -3.60849186928659E+00 -6.83304609524905E-01 1.07127112815955E+01 3.76353280251822E+00 5.74773480330478E-01 1.49290564399230E+01 3.60849186928659E+00 -6.83304609524905E-01 1.71547838473819E+01 1.85623556551805E-16 2.06297726848728E-01 2.13806414721571E+01 9.60899703827533E-18 -8.76118100597353E-01 1.05543561311150E+01 2.15726310291844E+00 3.76449154335065E+00 9.80662693039568E+00 -5.66262238725312E-17 2.85716651193938E+00 1.05543561311150E+01 -2.15726310291844E+00 3.76449154335065E+00 Reduced coordinates (xred) 1.63400000678162E-01 1.63400000678162E-01 4.05338239558196E-03 3.35538141850087E-01 3.35538141850087E-01 -1.84842034280842E-02 6.78067067384946E-01 1.65049808989550E-01 1.90253098438610E-02 8.33418441167296E-01 3.41535228541963E-01 -2.26177483109957E-02 1.65049808989550E-01 6.78067067384946E-01 1.90253098438610E-02 3.41535228541963E-01 8.33418441167296E-01 -2.26177483109957E-02 6.75061961071082E-01 6.75061961071082E-01 6.82856517862403E-03 8.41354685057998E-01 8.41354685057998E-01 -2.89999780680482E-02 2.68295805120607E-01 5.62358129210422E-01 1.24606685012087E-01 3.85902898341427E-01 3.85902898341427E-01 9.45737408307283E-02 5.62358129210422E-01 2.68295805120607E-01 1.24606685012087E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.60136E-04 8.20508E-05 (free atoms) 6.82603303894867E-05 2.39967487645503E-21 -4.12531164832754E-05 1.24433401612245E-04 -1.96429516528444E-21 3.01250973952830E-05 -1.07906898150074E-05 -4.38867124269695E-05 -1.24951097928436E-05 -2.46373999018211E-05 -1.32483829772494E-06 3.88880214219034E-05 -1.07906898150074E-05 4.38867124269695E-05 -1.24951097928436E-05 -2.46373999018211E-05 1.32483829772494E-06 3.88880214219034E-05 3.93749189316098E-05 5.71332637201671E-22 1.48086483137567E-04 2.79287160475714E-05 -1.81308869958297E-23 6.91501858604178E-05 -1.60608028024501E-05 2.94932050230395E-05 5.06205642572787E-05 -1.57019581942356E-04 -3.93491994705077E-21 -3.60135601682670E-04 -1.60608028024501E-05 -2.94932050230395E-05 5.06205642572787E-05 Reduced forces (fred) -8.67321283608231E-04 -8.67321283608231E-04 1.24629756519954E-03 -1.58106087377938E-03 -1.58106087377938E-03 -9.10109071404617E-04 -1.84848811501252E-04 4.59063568094693E-04 3.77489659915397E-04 3.03325685163733E-04 3.22763909940480E-04 -1.17484569761401E-03 4.59063568094693E-04 -1.84848811501252E-04 3.77489659915397E-04 3.22763909940480E-04 3.03325685163733E-04 -1.17484569761401E-03 -5.00300907347991E-04 -5.00300907347991E-04 -4.47383953278139E-03 -3.54864526932325E-04 -3.54864526932325E-04 -2.08909570034239E-03 4.20434208395071E-04 -1.22944873325675E-05 -1.52929745340453E-03 1.99510351890777E-03 1.99510351890777E-03 1.08800537215351E-02 -1.22944873325675E-05 4.20434208395071E-04 -1.52929745340453E-03 Scale of Primitive Cell (acell) [bohr] 1.46721489030982E+01 1.46721489030982E+01 3.02109918339093E+01 Real space primitive translations (rprimd) [bohr] 1.27060809500830E+01 -7.33607445154909E+00 0.00000000000000E+00 1.27060809500830E+01 7.33607445154909E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109918339093E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63209961082879E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718261122716E+01 1.46718261122716E+01 3.02109918339093E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.07329256958301E-06 0.00000000000000E+00 -2.07074603186631E-08 0.00000000000000E+00 5.76301590225588E-07 0.00000000000000E+00 -2.07074603186631E-08 0.00000000000000E+00 -4.28693593012726E-07 Total energy (etotal) [Ha]= -6.97162107111931E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.08197E-07 Relative =-8.72390E-09 --- Iteration: ( 64/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716249415292 -6.972E+01 3.748E-06 1.998E-02 8.499E-03 8.515E-03 ETOT 2 -69.716217177454 3.224E-05 3.750E-07 3.435E-03 6.640E-03 1.876E-03 ETOT 3 -69.716211066401 6.111E-06 4.390E-07 3.303E-04 1.741E-03 7.388E-04 ETOT 4 -69.716211391459 -3.251E-07 6.823E-08 2.474E-04 7.305E-04 2.474E-04 ETOT 5 -69.716211163505 2.280E-07 1.653E-08 2.783E-05 2.357E-04 2.146E-04 ETOT 6 -69.716211243688 -8.018E-08 3.698E-08 2.780E-06 8.142E-05 2.240E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 8.142E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.23939836E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.53209281E-07 sigma(3 1)= -7.19111812E-08 sigma(3 3)= -1.26605254E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51481096 2 1.90945 1.58051348 3 1.90945 1.51683709 4 1.90945 1.53111325 5 1.90945 1.51683709 6 1.90945 1.53111325 7 1.90945 1.50457007 8 1.90945 1.52744524 9 1.41465 4.63776883 10 1.50737 2.68928358 11 1.41465 4.63776883 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430752562538599 Compensation charge over fine fft grid = 0.430661576846539 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09571 33.39931 0.00000 -0.00085 -0.00110 0.00000 0.00619 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85875 0.00000 0.00000 -0.00096 0.00619 0.00000 -1.13703 -0.00003 0.00000 8.87274 0.00023 -0.00107 0.01417 0.00000 -0.00003 -1.13623 0.00000 0.00023 8.86355 Atom # 11 0.65174 -1.87949 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00706 -1.87949 5.49083 0.00555 -0.00592 -0.00270 -0.03974 0.04243 0.01934 -0.00205 0.00555 -0.37248 0.00058 0.00109 1.30999 -0.00299 -0.00585 0.00218 -0.00592 0.00058 -0.37061 0.00022 -0.00299 1.29997 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.36994 -0.00585 -0.00134 1.29648 0.01461 -0.03974 1.30999 -0.00299 -0.00585 -2.09124 0.01488 0.03003 -0.01553 0.04243 -0.00299 1.29997 -0.00134 0.01488 -2.03978 0.00770 -0.00706 0.01934 -0.00585 -0.00134 1.29648 0.03003 0.00770 -2.02245 Augmentation waves occupancies Rhoij: Atom # 1 1.46684 -0.01095 0.00000 0.10568 -0.04512 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00481 -0.00066 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27548 0.00000 0.00000 0.00907 0.00000 0.00000 0.10568 0.00481 0.00000 0.84783 0.00638 0.00000 0.00364 0.00006 -0.04512 -0.00066 0.00000 0.00638 1.11172 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00268 0.02953 0.01313 0.01707 0.01046 0.01113 -0.00913 -0.00409 0.02953 0.00249 0.02971 -0.02820 -0.01302 0.00145 -0.00129 -0.00059 0.01313 0.02971 1.84448 -0.04769 -0.00070 0.05432 -0.00641 -0.00980 0.01707 -0.02820 -0.04769 1.82032 0.09493 -0.00631 0.03451 0.00152 0.01046 -0.01302 -0.00070 0.09493 1.76791 -0.00988 0.00153 0.02755 0.01113 0.00145 0.05432 -0.00631 -0.00988 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00641 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15518630476080E+00 -2.66684462274577E-17 1.20156923191370E-01 8.52944891377803E+00 -5.59583905178348E-17 -5.62348662331754E-01 1.07136546149833E+01 -3.76450275337075E+00 5.76715524683032E-01 1.49308331713354E+01 -3.60823625665252E+00 -6.78712936557862E-01 1.07136546149833E+01 3.76450275337075E+00 5.76715524683032E-01 1.49308331713354E+01 3.60823625665252E+00 -6.78712936557862E-01 1.71591763165647E+01 -3.16751832432515E-16 2.02874962374282E-01 2.13853994040478E+01 -7.54285273124834E-17 -8.80985479617883E-01 1.05476993391113E+01 2.15698124416966E+00 3.76608837917019E+00 9.80229273906157E+00 2.02999038402357E-16 2.85558642403041E+00 1.05476993391113E+01 -2.15698124416966E+00 3.76608837917019E+00 Reduced coordinates (xred) 1.63508679333298E-01 1.63508679333298E-01 3.97718450652760E-03 3.35638121865864E-01 3.35638121865864E-01 -1.86136955548560E-02 6.78157685177535E-01 1.65017753152108E-01 1.90892375447246E-02 8.33455436172784E-01 3.41616213632041E-01 -2.24653436852622E-02 1.65017753152108E-01 6.78157685177535E-01 1.90892375447246E-02 3.41616213632041E-01 8.33455436172784E-01 -2.24653436852622E-02 6.75222252911761E-01 6.75222252911761E-01 6.71514495949840E-03 8.41526265516567E-01 8.41526265516567E-01 -2.91605486138454E-02 2.68048077635552E-01 5.62066512878367E-01 1.24657222855097E-01 3.85725169137655E-01 3.85725169137655E-01 9.45196812722648E-02 5.62066512878367E-01 2.68048077635552E-01 1.24657222855097E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.24020E-04 9.33881E-05 (free atoms) 9.17525113564081E-05 4.98590918451738E-21 -3.28918897504819E-05 2.24020214455190E-04 -1.05087300594517E-20 8.32650844821101E-05 -3.42243489959602E-05 1.37917900968652E-04 2.58962146566475E-05 -3.61824052881217E-05 6.50638619605745E-06 2.52285762887743E-05 -3.42243489959602E-05 -1.37917900968652E-04 2.58962146566475E-05 -3.61824052881217E-05 -6.50638619605744E-06 2.52285762887743E-05 2.72147683193576E-05 2.23089190284922E-21 2.10317291779636E-04 -2.28149401667154E-05 3.57799781189382E-21 6.13109405732825E-05 -1.08346306941871E-04 1.40863810325489E-04 -1.24701004490236E-04 3.73335684876648E-05 2.52881310046356E-21 -1.74848999994920E-04 -1.08346306941871E-04 -1.40863810325489E-04 -1.24701004490236E-04 Reduced forces (fred) -1.16583651757842E-03 -1.16583651757842E-03 9.93715092644327E-04 -2.84647191479157E-03 -2.84647191479157E-03 -2.51556756902256E-03 1.44666024186683E-03 -5.76929369981496E-04 -7.82364879059309E-04 5.07477341594689E-04 4.12012899165219E-04 -7.62194486673316E-04 -5.76929369981497E-04 1.44666024186683E-03 -7.82364879059309E-04 4.12012899165219E-04 5.07477341594689E-04 -7.62194486673316E-04 -3.45799480091588E-04 -3.45799480091588E-04 -6.35401214922422E-03 2.89893867748241E-04 2.89893867748241E-04 -1.85229877194872E-03 2.41008916683823E-03 3.43275930427227E-04 3.76741109039014E-03 -4.74372165197359E-04 -4.74372165197359E-04 5.28245994823615E-03 3.43275930427226E-04 2.41008916683823E-03 3.76741109039014E-03 Scale of Primitive Cell (acell) [bohr] 1.46724217642225E+01 1.46724217642225E+01 3.02115536742540E+01 Real space primitive translations (rprimd) [bohr] 1.27063172478167E+01 -7.33621088211123E+00 0.00000000000000E+00 1.27063172478167E+01 7.33621088211123E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02115536742540E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63241384079374E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720989673928E+01 1.46720989673928E+01 3.02115536742540E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.23939836281861E-06 0.00000000000000E+00 -7.19111812079456E-08 0.00000000000000E+00 -3.53209280646254E-07 0.00000000000000E+00 -7.19111812079456E-08 0.00000000000000E+00 -1.26605254421530E-06 Total energy (etotal) [Ha]= -6.97162112436882E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.32495E-07 Relative =-7.63804E-09 --- Iteration: ( 65/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716268152731 -6.972E+01 5.462E-06 2.941E-02 1.029E-02 1.040E-02 ETOT 2 -69.716218761404 4.939E-05 5.578E-07 5.625E-03 8.131E-03 2.265E-03 ETOT 3 -69.716208747010 1.001E-05 6.762E-07 4.527E-04 2.123E-03 9.360E-04 ETOT 4 -69.716209310529 -5.635E-07 1.104E-07 3.712E-04 9.374E-04 2.915E-04 ETOT 5 -69.716208953579 3.570E-07 3.214E-08 4.477E-05 2.928E-04 2.724E-04 ETOT 6 -69.716209054942 -1.014E-07 5.839E-08 3.994E-06 1.046E-04 2.722E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.046E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.35423282E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.62422311E-07 sigma(3 1)= -1.36723810E-07 sigma(3 3)= -1.16672105E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51629155 2 1.90945 1.58051618 3 1.90945 1.51566517 4 1.90945 1.52932560 5 1.90945 1.51566517 6 1.90945 1.52932560 7 1.90945 1.50391913 8 1.90945 1.52736822 9 1.41465 4.64001483 10 1.50737 2.68479729 11 1.41465 4.64001483 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430674708905059 Compensation charge over fine fft grid = 0.430576623192415 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00007 0.00000 -0.00095 -0.00108 -4.09574 33.39975 0.00000 -0.00083 -0.00111 0.00000 0.00604 0.01425 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00083 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85886 0.00000 0.00000 -0.00095 0.00604 0.00000 -1.13704 -0.00003 0.00000 8.87285 0.00025 -0.00108 0.01425 0.00000 -0.00003 -1.13624 0.00000 0.00025 8.86366 Atom # 11 0.65174 -1.87949 -0.00205 0.00218 0.00098 0.01461 -0.01555 -0.00701 -1.87949 5.49083 0.00555 -0.00593 -0.00268 -0.03973 0.04249 0.01920 -0.00205 0.00555 -0.37248 0.00058 0.00109 1.30996 -0.00301 -0.00584 0.00218 -0.00593 0.00058 -0.37061 0.00022 -0.00301 1.29994 -0.00135 0.00098 -0.00268 0.00109 0.00022 -0.36994 -0.00584 -0.00135 1.29648 0.01461 -0.03973 1.30996 -0.00301 -0.00584 -2.09112 0.01499 0.02998 -0.01555 0.04249 -0.00301 1.29994 -0.00135 0.01499 -2.03964 0.00775 -0.00701 0.01920 -0.00584 -0.00135 1.29648 0.02998 0.00775 -2.02246 Augmentation waves occupancies Rhoij: Atom # 1 1.46639 -0.01096 0.00000 0.10556 -0.04524 0.00000 -0.00042 -0.00043 -0.01096 0.00016 0.00000 0.00483 -0.00072 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27550 0.00000 0.00000 0.00908 0.00000 0.00000 0.10556 0.00483 0.00000 0.84812 0.00604 0.00000 0.00363 0.00005 -0.04524 -0.00072 0.00000 0.00604 1.11178 0.00000 0.00007 0.00794 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00265 0.02951 0.01311 0.01719 0.01040 0.01112 -0.00914 -0.00406 0.02951 0.00249 0.02971 -0.02825 -0.01293 0.00145 -0.00129 -0.00059 0.01311 0.02971 1.84426 -0.04775 -0.00049 0.05430 -0.00646 -0.00977 0.01719 -0.02825 -0.04775 1.82073 0.09474 -0.00635 0.03452 0.00150 0.01040 -0.01293 -0.00049 0.09474 1.76718 -0.00985 0.00151 0.02753 0.01112 0.00145 0.05430 -0.00635 -0.00985 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00646 0.03452 0.00151 -0.00041 0.00113 0.00018 -0.00406 -0.00059 -0.00977 0.00150 0.02753 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15869070308043E+00 5.18162251299936E-16 1.17586638256570E-01 8.53300615285929E+00 6.57104273990496E-17 -5.66620018055674E-01 1.07145008341163E+01 -3.76493915583598E+00 5.78294289127228E-01 1.49328261291097E+01 -3.60787904817954E+00 -6.73453567864331E-01 1.07145008341163E+01 3.76493915583598E+00 5.78294289127228E-01 1.49328261291097E+01 3.60787904817953E+00 -6.73453567864331E-01 1.71642407404809E+01 2.36812747139868E-16 1.99305153592246E-01 2.13906673867970E+01 -2.08588990565373E-16 -8.86927688443299E-01 1.05397237333865E+01 2.15702994616682E+00 3.76806727620334E+00 9.79768148982130E+00 3.44609563642695E-15 2.85447653187474E+00 1.05397237333865E+01 -2.15702994616682E+00 3.76806727620335E+00 Reduced coordinates (xred) 1.63643500570894E-01 1.63643500570894E-01 3.89203506123619E-03 3.35771784184995E-01 3.35771784184995E-01 -1.87547242558212E-02 6.78207968323714E-01 1.65018204791688E-01 1.91411344211133E-02 8.33493834076165E-01 3.41712554498942E-01 -2.22908396490035E-02 1.65018204791688E-01 6.78207968323714E-01 1.91411344211133E-02 3.41712554498942E-01 8.33493834076164E-01 -2.22908396490035E-02 6.75408834163427E-01 6.75408834163427E-01 6.59686046958439E-03 8.41717728161474E-01 8.41717728161474E-01 -2.93566829648658E-02 2.67725877539209E-01 5.61745420003517E-01 1.24720377838174E-01 3.85536461099496E-01 3.85536461099497E-01 9.44811664680076E-02 5.61745420003517E-01 2.67725877539209E-01 1.24720377838175E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.72197E-04 1.21919E-04 (free atoms) 8.78808337191743E-05 2.59243805103190E-21 -2.39718134902706E-05 2.42468262700319E-04 7.68973652181742E-22 1.35667003774829E-04 -6.37443638914994E-05 1.92448078812556E-04 4.97072020089085E-05 -3.70672584665467E-05 1.03169591843760E-05 1.89578566195934E-05 -6.37443638914994E-05 -1.92448078812556E-04 4.97072020089085E-05 -3.70672584665467E-05 -1.03169591843760E-05 1.89578566195934E-05 -7.48365945448987E-06 -3.11534868985578E-21 2.67163173358513E-04 -6.20026274762677E-05 -3.34298094678839E-21 7.73774826472277E-05 -8.59503807974628E-05 1.65638310977229E-04 -2.72197005515629E-04 1.12661196822282E-04 -5.64803988818963E-21 -4.91719525160450E-05 -8.59503807974628E-05 -1.65638310977229E-04 -2.72197005515629E-04 Reduced forces (fred) -1.11666276048818E-03 -1.11666276048818E-03 7.24239354703839E-04 -3.08093662860457E-03 -3.08093662860457E-03 -4.09878807493494E-03 2.22183759877434E-03 -6.01894902825280E-04 -1.50176005339256E-03 5.46686018367644E-04 3.95308394094376E-04 -5.72757077820367E-04 -6.01894902825280E-04 2.22183759877434E-03 -1.50176005339256E-03 3.95308394094377E-04 5.46686018367644E-04 -5.72757077820367E-04 9.50915401156558E-05 9.50915401156559E-05 -8.07156639827566E-03 7.87839876171581E-04 7.87839876171581E-04 -2.33773794893659E-03 2.30731379187479E-03 -1.23047088329289E-04 8.22364914973862E-03 -1.43153583915105E-03 -1.43153583915105E-03 1.48558903039197E-03 -1.23047088329289E-04 2.30731379187479E-03 8.22364914973862E-03 Scale of Primitive Cell (acell) [bohr] 1.46726977947643E+01 1.46726977947643E+01 3.02121220406535E+01 Real space primitive translations (rprimd) [bohr] 1.27065562902659E+01 -7.33634889738214E+00 0.00000000000000E+00 1.27065562902659E+01 7.33634889738214E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02121220406535E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63273173258791E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46723749918619E+01 1.46723749918619E+01 3.02121220406535E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.35423281631295E-06 0.00000000000000E+00 -1.36723809586875E-07 0.00000000000000E+00 -2.62422310734267E-07 0.00000000000000E+00 -1.36723809586875E-07 0.00000000000000E+00 -1.16672104923624E-06 Total energy (etotal) [Ha]= -6.97162090549425E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.18875E-06 Relative = 3.13951E-08 --- Iteration: ( 66/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716227933238 -6.972E+01 1.476E-06 7.459E-03 5.717E-03 5.631E-03 ETOT 2 -69.716213842046 1.409E-05 2.708E-08 1.723E-03 4.781E-03 1.400E-03 ETOT 3 -69.716210984451 2.858E-06 1.916E-07 1.220E-04 1.515E-03 4.845E-04 ETOT 4 -69.716211030440 -4.599E-08 2.013E-08 9.669E-05 4.318E-04 2.168E-04 ETOT 5 -69.716210938397 9.204E-08 3.918E-09 1.385E-05 1.588E-04 2.189E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.588E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29824579E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.79101546E-06 sigma(3 1)= -9.15555943E-08 sigma(3 3)= 1.53412609E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51589505 2 1.90945 1.58084951 3 1.90945 1.51663459 4 1.90945 1.52952563 5 1.90945 1.51663459 6 1.90945 1.52952563 7 1.90945 1.50252512 8 1.90945 1.52779442 9 1.41465 4.63767806 10 1.50737 2.68843867 11 1.41465 4.63767806 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430611808894059 Compensation charge over fine fft grid = 0.430788036068950 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09594 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09594 33.40225 0.00000 -0.00085 -0.00110 0.00000 0.00619 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13709 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13629 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85953 0.00000 0.00000 -0.00096 0.00619 0.00000 -1.13709 -0.00003 0.00000 8.87354 0.00024 -0.00107 0.01417 0.00000 -0.00003 -1.13629 0.00000 0.00024 8.86434 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01554 -0.00704 -1.87960 5.49119 0.00555 -0.00593 -0.00269 -0.03974 0.04246 0.01927 -0.00205 0.00555 -0.37254 0.00058 0.00109 1.31030 -0.00300 -0.00585 0.00218 -0.00593 0.00058 -0.37067 0.00022 -0.00300 1.30028 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.37000 -0.00585 -0.00135 1.29681 0.01461 -0.03974 1.31030 -0.00300 -0.00585 -2.09289 0.01493 0.03000 -0.01554 0.04246 -0.00300 1.30028 -0.00135 0.01493 -2.04143 0.00773 -0.00704 0.01927 -0.00585 -0.00135 1.29681 0.03000 0.00773 -2.02415 Augmentation waves occupancies Rhoij: Atom # 1 1.46653 -0.01097 0.00000 0.10510 -0.04463 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00472 -0.00058 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27544 0.00000 0.00000 0.00907 0.00000 0.00000 0.10510 0.00472 0.00000 0.84801 0.00618 0.00000 0.00363 0.00006 -0.04463 -0.00058 0.00000 0.00618 1.11164 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00265 0.02950 0.01309 0.01712 0.01045 0.01113 -0.00914 -0.00407 0.02950 0.00249 0.02972 -0.02824 -0.01296 0.00145 -0.00129 -0.00059 0.01309 0.02972 1.84436 -0.04769 -0.00060 0.05431 -0.00643 -0.00979 0.01712 -0.02824 -0.04769 1.82058 0.09485 -0.00632 0.03450 0.00151 0.01045 -0.01296 -0.00060 0.09485 1.76762 -0.00986 0.00152 0.02753 0.01113 0.00145 0.05431 -0.00632 -0.00986 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00643 0.03450 0.00152 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00979 0.00151 0.02753 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15689853682148E+00 5.71365644621960E-16 1.18951736359204E-01 8.53142345906921E+00 1.45601404442312E-16 -5.64314546637649E-01 1.07139141025080E+01 -3.76448632265596E+00 5.77225024244351E-01 1.49317201296967E+01 -3.60793879657609E+00 -6.76059334144320E-01 1.07139141025080E+01 3.76448632265596E+00 5.77225024244351E-01 1.49317201296967E+01 3.60793879657609E+00 -6.76059334144320E-01 1.71618394285943E+01 2.27541191119203E-16 2.01790778959089E-01 2.13879424806257E+01 9.93633545378149E-17 -8.84061547968041E-01 1.05438252945285E+01 2.15713860413065E+00 3.76690762593478E+00 9.80011023137665E+00 2.65553487627635E-15 2.85503832427096E+00 1.05438252945285E+01 -2.15713860413065E+00 3.76690762593479E+00 Reduced coordinates (xred) 1.63574517517091E-01 1.63574517517091E-01 3.93725587499343E-03 3.35712662623300E-01 3.35712662623300E-01 -1.86785904274984E-02 6.78160395744561E-01 1.65027531270542E-01 1.91059221786925E-02 8.33462223279248E-01 3.41668174675068E-01 -2.23772991187439E-02 1.65027531270542E-01 6.78160395744562E-01 1.91059221786925E-02 3.41668174675068E-01 8.33462223279248E-01 -2.23772991187440E-02 6.75320693871114E-01 6.75320693871114E-01 6.67919573344422E-03 8.41618418386208E-01 8.41618418386208E-01 -2.92620909129221E-02 2.67882386738304E-01 5.61919505253878E-01 1.24683166759186E-01 3.85635658054212E-01 3.85635658054212E-01 9.45006500924229E-02 5.61919505253878E-01 2.67882386738304E-01 1.24683166759186E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.18913E-04 7.71770E-05 (free atoms) 8.22305358584009E-05 3.01585874735518E-21 -3.20681062922257E-05 1.49285466009956E-04 -3.89604641246132E-21 7.69956648200651E-05 -6.39820223514464E-05 6.23608269569039E-05 2.35922938605793E-05 -8.03037499419234E-06 6.61834271977914E-06 2.39810906929528E-05 -6.39820223514464E-05 -6.23608269569039E-05 2.35922938605793E-05 -8.03037499419234E-06 -6.61834271977914E-06 2.39810906929528E-05 -8.23326914501662E-06 -6.32243734844790E-22 2.18912722947131E-04 -3.74283490728695E-05 4.21360900523434E-21 7.14413686275126E-05 -3.90790522353490E-05 4.78141380695416E-05 -1.96564041329408E-04 3.63285155115049E-05 1.31772754896467E-21 -3.73003365507321E-05 -3.90790522353490E-05 -4.78141380695416E-05 -1.96564041329408E-04 Reduced forces (fred) -1.04485710665819E-03 -1.04485710665819E-03 9.68836429818805E-04 -1.89688633854799E-03 -1.89688633854799E-03 -2.32618054636677E-03 1.27048000485927E-03 3.55487041430919E-04 -7.12766558362726E-04 1.50591467023872E-04 5.34834376139976E-05 -7.24512825247618E-04 3.55487041430919E-04 1.27048000485927E-03 -7.12766558362726E-04 5.34834376139976E-05 1.50591467023872E-04 -7.24512825247618E-04 1.04615514022840E-04 1.04615514022840E-04 -6.61375570510159E-03 4.75580951905905E-04 4.75580951905905E-04 -2.15837505001748E-03 8.47333407643978E-04 1.45777606976737E-04 5.93856095825987E-03 -4.61605986271342E-04 -4.61605986271342E-04 1.12691172236797E-03 1.45777606976737E-04 8.47333407643978E-04 5.93856095825987E-03 Scale of Primitive Cell (acell) [bohr] 1.46725598116375E+01 1.46725598116375E+01 3.02118379236407E+01 Real space primitive translations (rprimd) [bohr] 1.27064367968781E+01 -7.33627990581873E+00 0.00000000000000E+00 1.27064367968781E+01 7.33627990581873E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02118379236407E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63257282221462E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722370117708E+01 1.46722370117708E+01 3.02118379236407E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.29824579318954E-06 0.00000000000000E+00 -9.15555942639072E-08 0.00000000000000E+00 2.79101546493471E-06 0.00000000000000E+00 -9.15555942639072E-08 0.00000000000000E+00 1.53412609442727E-06 Total energy (etotal) [Ha]= -6.97162109383971E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.88345E-06 Relative =-2.70160E-08 --- Iteration: ( 67/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716288886859 -6.972E+01 7.226E-06 3.749E-02 1.196E-02 1.192E-02 ETOT 2 -69.716222714860 6.617E-05 2.636E-07 9.301E-03 1.046E-02 2.776E-03 ETOT 3 -69.716207458300 1.526E-05 1.527E-06 6.529E-04 3.584E-03 8.079E-04 ETOT 4 -69.716207812223 -3.539E-07 2.157E-07 5.036E-04 1.113E-03 6.506E-04 ETOT 5 -69.716207396276 4.159E-07 8.063E-08 7.167E-05 3.631E-04 6.003E-04 ETOT 6 -69.716207433579 -3.730E-08 6.125E-08 6.010E-06 1.691E-04 6.023E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.691E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.64790345E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.42196066E-06 sigma(3 1)= -6.70306311E-08 sigma(3 3)= 1.40381293E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51429890 2 1.90945 1.58134544 3 1.90945 1.51712390 4 1.90945 1.53083521 5 1.90945 1.51712390 6 1.90945 1.53083521 7 1.90945 1.50199527 8 1.90945 1.52880827 9 1.41465 4.63897745 10 1.50737 2.68793718 11 1.41465 4.63897745 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430734411209071 Compensation charge over fine fft grid = 0.430633650989822 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09597 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09597 33.40270 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13588 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13628 0.00000 0.00000 -1.13588 0.00000 0.00000 8.85956 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13708 -0.00002 0.00000 8.87357 0.00022 -0.00107 0.01419 0.00000 -0.00002 -1.13628 0.00000 0.00022 8.86436 Atom # 11 0.65178 -1.87963 -0.00205 0.00218 0.00099 0.01461 -0.01551 -0.00706 -1.87963 5.49130 0.00555 -0.00592 -0.00270 -0.03974 0.04238 0.01934 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00296 -0.00584 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30038 -0.00135 0.00099 -0.00270 0.00109 0.00022 -0.37002 -0.00584 -0.00135 1.29688 0.01461 -0.03974 1.31040 -0.00296 -0.00584 -2.09343 0.01475 0.02997 -0.01551 0.04238 -0.00296 1.30038 -0.00135 0.01475 -2.04197 0.00773 -0.00706 0.01934 -0.00584 -0.00135 1.29688 0.02997 0.00773 -2.02453 Augmentation waves occupancies Rhoij: Atom # 1 1.46695 -0.01097 0.00000 0.10487 -0.04423 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00462 -0.00042 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27495 0.00000 0.00000 0.00906 0.00000 0.00000 0.10487 0.00462 0.00000 0.84786 0.00655 0.00000 0.00363 0.00006 -0.04423 -0.00042 0.00000 0.00655 1.11024 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00261 0.02950 0.01273 0.01702 0.01059 0.01111 -0.00912 -0.00409 0.02950 0.00249 0.02973 -0.02817 -0.01303 0.00145 -0.00128 -0.00059 0.01273 0.02973 1.84385 -0.04743 -0.00076 0.05432 -0.00635 -0.00980 0.01702 -0.02817 -0.04743 1.82011 0.09503 -0.00624 0.03449 0.00151 0.01059 -0.01303 -0.00076 0.09503 1.76807 -0.00987 0.00153 0.02753 0.01111 0.00145 0.05432 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00635 0.03449 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00151 0.02753 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15309378461809E+00 -1.52824274400479E-17 1.21752195345270E-01 8.53008809036976E+00 4.26216764670955E-17 -5.58080189842200E-01 1.07115769469854E+01 -3.76127839109841E+00 5.72942272864288E-01 1.49289404030078E+01 -3.60700098229464E+00 -6.79952001498702E-01 1.07115769469854E+01 3.76127839109841E+00 5.72942272864288E-01 1.49289404030078E+01 3.60700098229464E+00 -6.79952001498702E-01 1.71584641823496E+01 -2.09603936267374E-16 2.11270111041885E-01 2.13821603084374E+01 1.44835670374231E-16 -8.79467633273990E-01 1.05520391507205E+01 2.15890836523960E+00 3.76314831867189E+00 9.80552862008821E+00 6.89897827252522E-17 2.85561729731348E+00 1.05520391507205E+01 -2.15890836523960E+00 3.76314831867189E+00 Reduced coordinates (xred) 1.63428089219528E-01 1.63428089219528E-01 4.03003108027130E-03 3.35666871440895E-01 3.35666871440895E-01 -1.84726074463769E-02 6.77863436532980E-01 1.65157522664909E-01 1.89645464732399E-02 8.33305695877787E-01 3.41629584019888E-01 -2.25065978593781E-02 1.65157522664909E-01 6.77863436532980E-01 1.89645464732399E-02 3.41629584019888E-01 8.33305695877787E-01 -2.25065978593781E-02 6.75201466831543E-01 6.75201466831543E-01 6.99309865761892E-03 8.41407823617184E-01 8.41407823617184E-01 -2.91106200273087E-02 2.68090381706972E-01 5.62374657228080E-01 1.24561242127184E-01 3.85856638273766E-01 3.85856638273766E-01 9.45217162524101E-02 5.62374657228080E-01 2.68090381706972E-01 1.24561242127184E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.02297E-04 2.36217E-04 (free atoms) 2.64790794128857E-05 1.47783919171110E-23 -7.23403550904067E-05 -6.02297276517299E-04 -3.42094712120997E-20 -4.27292820176973E-04 8.53879766243033E-05 -4.69863229445628E-04 1.69326953361208E-04 2.31780806143192E-04 -2.69938476883524E-05 3.46641329620415E-05 8.53879766243033E-05 4.69863229445628E-04 1.69326953361208E-04 2.31780806143192E-04 2.69938476883524E-05 3.46641329620415E-05 -1.51666244156279E-04 -4.90962422564637E-21 -8.44139358060219E-06 4.83671758913590E-05 -1.57570820083499E-21 1.02330178332687E-04 -1.00511606584584E-05 -5.19356114474839E-04 -1.20144705718933E-04 6.48820211512595E-05 -1.46342146981622E-21 2.38051629306662E-04 -1.00511606584584E-05 5.19356114474839E-04 -1.20144705718933E-04 Reduced forces (fred) -3.36447977386388E-04 -3.36447977386388E-04 2.18549109644099E-03 7.65289824883270E-03 7.65289824883270E-03 1.29090416117377E-02 -4.53193388363852E-03 2.36202370055394E-03 -5.11557551101204E-03 -3.14307932631225E-03 -2.74701845298701E-03 -1.04724608912564E-03 2.36202370055394E-03 -4.53193388363852E-03 -5.11557551101204E-03 -2.74701845298701E-03 -3.14307932631225E-03 -1.04724608912564E-03 1.92709875930725E-03 1.92709875930725E-03 2.55024881878231E-04 -6.14562094353639E-04 -6.14562094353639E-04 -3.09152054014406E-03 -3.68235327504564E-03 3.93777700947338E-03 3.62971932201744E-03 -8.24402708443824E-04 -8.24402708443824E-04 -7.19183249367235E-03 3.93777700947338E-03 -3.68235327504564E-03 3.62971932201744E-03 Scale of Primitive Cell (acell) [bohr] 1.46722645062614E+01 1.46722645062614E+01 3.02112298689949E+01 Real space primitive translations (rprimd) [bohr] 1.27061810624224E+01 -7.33613225313072E+00 0.00000000000000E+00 1.27061810624224E+01 7.33613225313072E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02112298689949E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63223273931564E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719417128915E+01 1.46719417128915E+01 3.02112298689949E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.64790345432277E-06 0.00000000000000E+00 -6.70306310981374E-08 0.00000000000000E+00 3.42196065775082E-06 0.00000000000000E+00 -6.70306310981374E-08 0.00000000000000E+00 1.40381293499654E-06 Total energy (etotal) [Ha]= -6.97162074335792E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.50482E-06 Relative = 5.02726E-08 --- Iteration: ( 68/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716284060883 -6.972E+01 5.980E-06 3.572E-02 1.145E-02 1.146E-02 ETOT 2 -69.716221837105 6.222E-05 8.353E-07 6.107E-03 9.024E-03 2.437E-03 ETOT 3 -69.716210884588 1.095E-05 7.281E-07 5.215E-04 2.207E-03 7.380E-04 ETOT 4 -69.716211484678 -6.001E-07 1.185E-07 3.990E-04 8.956E-04 4.371E-04 ETOT 5 -69.716211061137 4.235E-07 2.627E-08 3.943E-05 3.141E-04 3.487E-04 ETOT 6 -69.716211184981 -1.238E-07 5.693E-08 5.416E-06 1.136E-04 2.350E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.136E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.97413335E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.74569018E-07 sigma(3 1)= -1.20783445E-07 sigma(3 3)= -1.79366756E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51635162 2 1.90945 1.58085840 3 1.90945 1.51732301 4 1.90945 1.52935886 5 1.90945 1.51732301 6 1.90945 1.52935886 7 1.90945 1.50295750 8 1.90945 1.52771687 9 1.41465 4.63630070 10 1.50737 2.68825368 11 1.41465 4.63630070 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430733826587712 Compensation charge over fine fft grid = 0.430603132715242 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09569 33.39918 0.00000 -0.00084 -0.00111 0.00000 0.00608 0.01423 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00003 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85866 0.00000 0.00000 -0.00096 0.00608 0.00000 -1.13703 -0.00003 0.00000 8.87266 0.00024 -0.00107 0.01423 0.00000 -0.00003 -1.13623 0.00000 0.00024 8.86347 Atom # 11 0.65175 -1.87951 -0.00205 0.00218 0.00099 0.01460 -0.01554 -0.00703 -1.87951 5.49090 0.00555 -0.00593 -0.00268 -0.03971 0.04246 0.01924 -0.00205 0.00555 -0.37249 0.00058 0.00109 1.31004 -0.00299 -0.00584 0.00218 -0.00593 0.00058 -0.37062 0.00022 -0.00299 1.30001 -0.00135 0.00099 -0.00268 0.00109 0.00022 -0.36995 -0.00584 -0.00135 1.29654 0.01460 -0.03971 1.31004 -0.00299 -0.00584 -2.09151 0.01489 0.02996 -0.01554 0.04246 -0.00299 1.30001 -0.00135 0.01489 -2.04004 0.00774 -0.00703 0.01924 -0.00584 -0.00135 1.29654 0.02996 0.00774 -2.02276 Augmentation waves occupancies Rhoij: Atom # 1 1.46657 -0.01096 0.00000 0.10525 -0.04475 0.00000 -0.00042 -0.00042 -0.01096 0.00015 0.00000 0.00474 -0.00058 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27530 0.00000 0.00000 0.00907 0.00000 0.00000 0.10525 0.00474 0.00000 0.84807 0.00625 0.00000 0.00363 0.00006 -0.04475 -0.00058 0.00000 0.00625 1.11082 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00262 0.02951 0.01287 0.01712 0.01046 0.01110 -0.00913 -0.00407 0.02951 0.00249 0.02970 -0.02823 -0.01296 0.00144 -0.00129 -0.00059 0.01287 0.02970 1.84394 -0.04749 -0.00054 0.05431 -0.00641 -0.00977 0.01712 -0.02823 -0.04749 1.82071 0.09477 -0.00630 0.03452 0.00150 0.01046 -0.01296 -0.00054 0.09477 1.76747 -0.00985 0.00151 0.02753 0.01110 0.00144 0.05431 -0.00630 -0.00985 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00641 0.03452 0.00151 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00977 0.00150 0.02753 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15662682254335E+00 -8.00266949445644E-17 1.18672740500284E-01 8.53243958060332E+00 1.82754105514899E-16 -5.63811632044430E-01 1.07133682166495E+01 -3.76334254327307E+00 5.76620658495711E-01 1.49314715534431E+01 -3.60717392184781E+00 -6.74837287295591E-01 1.07133682166495E+01 3.76334254327307E+00 5.76620658495711E-01 1.49314715534431E+01 3.60717392184781E+00 -6.74837287295591E-01 1.71628619848335E+01 3.04583205636991E-16 2.04717770535432E-01 2.13879540855969E+01 -4.11644168562132E-16 -8.84519838237418E-01 1.05437189572355E+01 2.15804230661889E+00 3.76554366445323E+00 9.80030807408752E+00 -1.80784463246190E-17 2.85385014068531E+00 1.05437189572355E+01 -2.15804230661889E+00 3.76554366445323E+00 Reduced coordinates (xred) 1.63563611211266E-01 1.63563611211266E-01 3.92801607459914E-03 3.35752207216784E-01 3.35752207216784E-01 -1.86619196993365E-02 6.78060072985476E-01 1.65083787919983E-01 1.90858929015099E-02 8.33399220189101E-01 3.41710075037494E-01 -2.23368205795300E-02 1.65083787919983E-01 6.78060072985476E-01 1.90858929015099E-02 3.41710075037494E-01 8.33399220189101E-01 -2.23368205795300E-02 6.75360046693403E-01 6.75360046693403E-01 6.77606912951802E-03 8.41617772297503E-01 8.41617772297503E-01 -2.92772217802630E-02 2.67816260109070E-01 5.61976175857987E-01 1.24637856859317E-01 3.85642937895458E-01 3.85642937895458E-01 9.44611979115973E-02 5.61976175857987E-01 2.67816260109070E-01 1.24637856859317E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35040E-04 1.13311E-04 (free atoms) 8.10934922350873E-05 -2.43982180882965E-21 -3.62502984308263E-05 -1.52360678238847E-04 3.80921178609592E-21 -1.90388178946534E-04 4.53006401498069E-05 -1.45061211694082E-04 1.97552453504357E-05 9.44315650692765E-05 -1.11754307633398E-05 1.08995427332923E-05 4.53006401498069E-05 1.45061211694082E-04 1.97552453504357E-05 9.44315650692765E-05 1.11754307633398E-05 1.08995427332923E-05 -7.40497455954116E-05 1.26345279975826E-21 1.43765629817213E-04 -1.05949679063364E-05 1.87452218496531E-21 9.43653512849565E-05 -1.55485617228160E-04 -2.35039505769599E-04 -1.24394921454970E-04 1.87418723523661E-04 7.23002508895853E-21 1.75987763017676E-04 -1.55485617228160E-04 2.35039505769599E-04 -1.24394921454970E-04 Reduced forces (fred) -1.03041068383692E-03 -1.03041068383692E-03 1.09518957586708E-03 1.93596386500199E-03 1.93596386500199E-03 5.75198434154814E-03 -1.63982152199155E-03 4.88600571740839E-04 -5.96843052693194E-04 -1.28187648093213E-03 -1.11790408978852E-03 -3.29295649965421E-04 4.88600571740839E-04 -1.63982152199155E-03 -5.96843052693194E-04 -1.11790408978852E-03 -1.28187648093213E-03 -3.29295649965421E-04 9.40909645076357E-04 9.40909645076357E-04 -4.34342959808254E-03 1.34624466460883E-04 1.34624466460883E-04 -2.85095443414156E-03 2.51352894221652E-04 3.69998861935923E-03 3.75820412977443E-03 -2.38142728531183E-03 -2.38142728531183E-03 -5.31692073942274E-03 3.69998861935923E-03 2.51352894221652E-04 3.75820412977443E-03 Scale of Primitive Cell (acell) [bohr] 1.46725790366414E+01 1.46725790366414E+01 3.02118775092830E+01 Real space primitive translations (rprimd) [bohr] 1.27064534457315E+01 -7.33628951832071E+00 0.00000000000000E+00 1.27064534457315E+01 7.33628951832071E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02118775092830E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63259496280456E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722562363518E+01 1.46722562363518E+01 3.02118775092830E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.97413335295440E-06 0.00000000000000E+00 -1.20783445459686E-07 0.00000000000000E+00 -4.74569018452876E-07 0.00000000000000E+00 -1.20783445459686E-07 0.00000000000000E+00 -1.79366756193469E-06 Total energy (etotal) [Ha]= -6.97162111849810E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.75140E-06 Relative =-5.38096E-08 --- Iteration: ( 69/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716215939264 -6.972E+01 1.266E-04 2.080E-03 2.405E-03 2.640E-03 ETOT 2 -69.716212869759 3.070E-06 2.790E-07 5.130E-04 2.334E-03 5.539E-04 ETOT 3 -69.716212172990 6.968E-07 1.497E-07 3.123E-05 5.964E-04 2.176E-04 ETOT 4 -69.716212253604 -8.061E-08 1.119E-08 1.790E-05 1.702E-04 1.768E-04 ETOT 5 -69.716212222096 3.151E-08 3.988E-08 1.557E-06 7.876E-05 1.777E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.876E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.45152777E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.87436427E-06 sigma(3 1)= -1.04522072E-07 sigma(3 3)= 6.48227788E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51596236 2 1.90945 1.58055666 3 1.90945 1.51682673 4 1.90945 1.53017541 5 1.90945 1.51682673 6 1.90945 1.53017541 7 1.90945 1.50360761 8 1.90945 1.52614742 9 1.41465 4.63758437 10 1.50737 2.68734691 11 1.41465 4.63758437 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430679099230696 Compensation charge over fine fft grid = 0.430760942480744 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09587 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09587 33.40130 0.00000 -0.00085 -0.00110 0.00000 0.00618 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85926 0.00000 0.00000 -0.00096 0.00618 0.00000 -1.13707 -0.00003 0.00000 8.87326 0.00023 -0.00107 0.01417 0.00000 -0.00003 -1.13627 0.00000 0.00023 8.86406 Atom # 11 0.65177 -1.87958 -0.00206 0.00218 0.00099 0.01462 -0.01554 -0.00704 -1.87958 5.49113 0.00555 -0.00593 -0.00269 -0.03976 0.04246 0.01927 -0.00206 0.00555 -0.37253 0.00058 0.00109 1.31027 -0.00300 -0.00584 0.00218 -0.00593 0.00058 -0.37067 0.00022 -0.00300 1.30024 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.37000 -0.00584 -0.00135 1.29676 0.01462 -0.03976 1.31027 -0.00300 -0.00584 -2.09275 0.01491 0.02998 -0.01554 0.04246 -0.00300 1.30024 -0.00135 0.01491 -2.04122 0.00774 -0.00704 0.01927 -0.00584 -0.00135 1.29676 0.02998 0.00774 -2.02393 Augmentation waves occupancies Rhoij: Atom # 1 1.46665 -0.01097 0.00000 0.10503 -0.04453 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00469 -0.00055 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27533 0.00000 0.00000 0.00907 0.00000 0.00000 0.10503 0.00469 0.00000 0.84789 0.00624 0.00000 0.00363 0.00006 -0.04453 -0.00055 0.00000 0.00624 1.11141 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02953 0.01308 0.01706 0.01043 0.01113 -0.00914 -0.00408 0.02953 0.00249 0.02973 -0.02822 -0.01297 0.00145 -0.00129 -0.00059 0.01308 0.02973 1.84448 -0.04767 -0.00070 0.05433 -0.00642 -0.00979 0.01706 -0.02822 -0.04767 1.82069 0.09489 -0.00631 0.03451 0.00151 0.01043 -0.01297 -0.00070 0.09489 1.76773 -0.00986 0.00152 0.02754 0.01113 0.00145 0.05433 -0.00631 -0.00986 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00642 0.03451 0.00152 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02754 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15652982485569E+00 4.31466587714627E-17 1.19065387021080E-01 8.53152770907420E+00 -6.26599074064751E-17 -5.63659394223545E-01 1.07136594552937E+01 -3.76408478342671E+00 5.76640554314810E-01 1.49311925126369E+01 -3.60794588334872E+00 -6.77141786335700E-01 1.07136594552937E+01 3.76408478342671E+00 5.76640554314810E-01 1.49311925126369E+01 3.60794588334872E+00 -6.77141786335700E-01 1.71602432888197E+01 -2.68552895530888E-16 2.04121208235985E-01 2.13861372712740E+01 3.41850796860957E-16 -8.81405720670163E-01 1.05453211202697E+01 2.15737003217392E+00 3.76582960322777E+00 9.80184201912746E+00 2.13834368052893E-16 2.85473871853509E+00 1.05453211202697E+01 -2.15737003217392E+00 3.76582960322777E+00 Reduced coordinates (xred) 1.63560630078111E-01 1.63560630078111E-01 3.94103264080165E-03 3.35718040390456E-01 3.35718040390456E-01 -1.86569760239068E-02 6.78125585110417E-01 1.65045504615123E-01 1.90866489701350E-02 8.33445111034112E-01 3.41648227924061E-01 -2.24132130182155E-02 1.65045504615123E-01 6.78125585110417E-01 1.90866489701350E-02 3.41648227924061E-01 8.33445111034112E-01 -2.24132130182155E-02 6.75260451116929E-01 6.75260451116929E-01 6.75635769945017E-03 8.41550580512912E-01 8.41550580512912E-01 -2.91742949135623E-02 2.67926492786181E-01 5.61996274274535E-01 1.24647958212996E-01 3.85705269570693E-01 3.85705269570693E-01 9.44910922660941E-02 5.61996274274535E-01 2.67926492786181E-01 1.24647958212996E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77712E-04 5.05242E-05 (free atoms) 8.05929772596600E-05 -1.61732758149453E-21 -1.95622095016221E-05 4.16572443111276E-05 -7.70186378844973E-22 -1.52034393003943E-05 -2.89933678191122E-05 -3.29263197214006E-05 9.03460002819817E-06 2.01710736095298E-05 -1.04972384008212E-05 2.43636669426449E-05 -2.89933678191122E-05 3.29263197214006E-05 9.03460002819817E-06 2.01710736095298E-05 1.04972384008212E-05 2.43636669426449E-05 3.28092341356617E-06 -2.17577899285369E-21 1.77711965906624E-04 -3.19115753544992E-05 2.54163650497800E-21 5.52721917921702E-05 5.45765737579218E-06 2.80441756306988E-05 -7.60805749754752E-05 -8.68902959622742E-05 6.13226615258241E-21 -1.12853892887514E-04 5.45765737579218E-06 -2.80441756306988E-05 -7.60805749754752E-05 Reduced forces (fred) -1.02404568108388E-03 -1.02404568108388E-03 5.91008057427379E-04 -5.29313130909962E-04 -5.29313130909962E-04 4.59322098886430E-04 1.26845216044392E-04 6.09956776009557E-04 -2.72950834713022E-04 -3.33311884712839E-04 -1.79291111603148E-04 -7.36068360293672E-04 6.09956776009557E-04 1.26845216044392E-04 -2.72950834713022E-04 -1.79291111603148E-04 -3.33311884712839E-04 -7.36068360293672E-04 -4.16886875987286E-05 -4.16886875987285E-05 -5.36898471225173E-03 4.05480874755009E-04 4.05480874755009E-04 -1.66986815564650E-03 1.36392025445156E-04 -2.75086255502171E-04 2.29852526732654E-03 1.10406185915661E-03 1.10406185915661E-03 3.40951056694472E-03 -2.75086255502171E-04 1.36392025445156E-04 2.29852526732654E-03 Scale of Primitive Cell (acell) [bohr] 1.46725040652255E+01 1.46725040652255E+01 3.02117231378375E+01 Real space primitive translations (rprimd) [bohr] 1.27063885204853E+01 -7.33625203261274E+00 0.00000000000000E+00 1.27063885204853E+01 7.33625203261274E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117231378375E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63250862185638E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721812665852E+01 1.46721812665852E+01 3.02117231378375E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.45152777344692E-06 0.00000000000000E+00 -1.04522071548992E-07 0.00000000000000E+00 1.87436427029542E-06 0.00000000000000E+00 -1.04522071548992E-07 0.00000000000000E+00 6.48227787525046E-07 Total energy (etotal) [Ha]= -6.97162122220955E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.03711E-06 Relative =-1.48762E-08 --- Iteration: ( 70/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212755523 -6.972E+01 1.696E-07 5.670E-04 1.473E-03 1.467E-03 ETOT 2 -69.716212245747 5.098E-07 2.686E-09 4.973E-05 1.098E-03 3.694E-04 ETOT 3 -69.716212206071 3.968E-08 1.067E-08 1.381E-05 4.067E-04 1.461E-04 ETOT 4 -69.716212199575 6.496E-09 2.493E-09 3.356E-06 1.052E-04 1.619E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.052E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.38484560E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.43976105E-07 sigma(3 1)= -1.07511640E-07 sigma(3 3)= -4.27467330E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51615261 2 1.90945 1.58104967 3 1.90945 1.51693052 4 1.90945 1.52959285 5 1.90945 1.51693052 6 1.90945 1.52959285 7 1.90945 1.50316287 8 1.90945 1.52757167 9 1.41465 4.63796509 10 1.50737 2.68866308 11 1.41465 4.63796509 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430662146412054 Compensation charge over fine fft grid = 0.430733001305786 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09579 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09579 33.40038 0.00000 -0.00084 -0.00110 0.00000 0.00612 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85899 0.00000 0.00000 -0.00096 0.00612 0.00000 -1.13705 -0.00003 0.00000 8.87299 0.00024 -0.00107 0.01419 0.00000 -0.00003 -1.13625 0.00000 0.00024 8.86380 Atom # 11 0.65177 -1.87957 -0.00205 0.00218 0.00098 0.01461 -0.01555 -0.00702 -1.87957 5.49110 0.00555 -0.00593 -0.00268 -0.03973 0.04248 0.01923 -0.00205 0.00555 -0.37252 0.00058 0.00109 1.31022 -0.00299 -0.00584 0.00218 -0.00593 0.00058 -0.37066 0.00022 -0.00299 1.30020 -0.00135 0.00098 -0.00268 0.00109 0.00022 -0.36999 -0.00584 -0.00135 1.29672 0.01461 -0.03973 1.31022 -0.00299 -0.00584 -2.09249 0.01491 0.02996 -0.01555 0.04248 -0.00299 1.30020 -0.00135 0.01491 -2.04101 0.00774 -0.00702 0.01923 -0.00584 -0.00135 1.29672 0.02996 0.00774 -2.02371 Augmentation waves occupancies Rhoij: Atom # 1 1.46663 -0.01096 0.00000 0.10512 -0.04451 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00471 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27536 0.00000 0.00000 0.00907 0.00000 0.00000 0.10512 0.00471 0.00000 0.84798 0.00620 0.00000 0.00363 0.00006 -0.04451 -0.00054 0.00000 0.00620 1.11113 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00264 0.02951 0.01300 0.01708 0.01045 0.01112 -0.00914 -0.00407 0.02951 0.00249 0.02971 -0.02824 -0.01295 0.00145 -0.00129 -0.00059 0.01300 0.02971 1.84425 -0.04756 -0.00062 0.05432 -0.00642 -0.00978 0.01708 -0.02824 -0.04756 1.82083 0.09479 -0.00631 0.03452 0.00150 0.01045 -0.01295 -0.00062 0.09479 1.76760 -0.00985 0.00152 0.02753 0.01112 0.00145 0.05432 -0.00631 -0.00985 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00642 0.03452 0.00152 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00978 0.00150 0.02753 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15680875200340E+00 2.62057139060336E-15 1.18499637832138E-01 8.53215880335732E+00 7.06602117457194E-17 -5.64563056397383E-01 1.07137118414880E+01 -3.76407787719050E+00 5.77133085328748E-01 1.49315350344513E+01 -3.60749728649332E+00 -6.75545226248057E-01 1.07137118414880E+01 3.76407787719052E+00 5.77133085328748E-01 1.49315350344513E+01 3.60749728649332E+00 -6.75545226248058E-01 1.71617582708370E+01 -4.38351374581806E-16 2.04669579928871E-01 2.13873380265996E+01 1.91187345116548E-16 -8.82839297058450E-01 1.05439878168815E+01 2.15757306777813E+00 3.76549112613358E+00 9.80082442318221E+00 2.95189917564314E-15 2.85364179156401E+00 1.05439878168815E+01 -2.15757306777813E+00 3.76549112613359E+00 Reduced coordinates (xred) 1.63570709267944E-01 1.63570709267944E-01 3.92228499168761E-03 3.35741033642519E-01 3.35741033642519E-01 -1.86867845630511E-02 6.78123458447707E-01 1.65047131952899E-01 1.91028468964434E-02 8.33423446668548E-01 3.41690407134439E-01 -2.23602447281097E-02 1.65047131952899E-01 6.78123458447709E-01 1.91028468964433E-02 3.41690407134439E-01 8.33423446668548E-01 -2.23602447281097E-02 6.75316364096108E-01 6.75316364096108E-01 6.77447151988091E-03 8.41593217075025E-01 8.41593217075025E-01 -2.92215857218872E-02 2.67858720724122E-01 5.61954565676725E-01 1.24636071472963E-01 3.85663112727490E-01 3.85663112727490E-01 9.44542664894837E-02 5.61954565676725E-01 2.67858720724122E-01 1.24636071472964E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.61887E-04 5.00775E-05 (free atoms) 8.76555398971428E-05 1.65151416942470E-21 -1.97785954670575E-05 -6.15415906814349E-06 -2.82761229727769E-21 -7.39603902814052E-05 -2.53370768596727E-05 -5.00927346714601E-05 -2.81153082035526E-05 4.30318582970822E-05 -1.69184495523782E-05 1.71012498975341E-05 -2.53370768596727E-05 5.00927346714601E-05 -2.81153082035526E-05 4.30318582970822E-05 1.69184495523782E-05 1.71012498975341E-05 -2.64125931053202E-05 -1.56537173868610E-21 1.61887285732466E-04 -4.76579987182408E-05 6.36732866705031E-21 6.93424650867820E-05 6.96057715980702E-07 -6.59921333660944E-05 -7.34510783592424E-05 -4.42124673122187E-05 -2.86591872492223E-22 3.14395082597362E-05 6.96057715980705E-07 6.59921333660944E-05 -7.34510783592424E-05 Reduced forces (fred) -1.11379145152803E-03 -1.11379145152803E-03 5.97548725970124E-04 7.81975648029219E-05 7.81975648029220E-05 2.23448308341795E-03 -4.55504337002372E-05 6.89439448498994E-04 8.49416563742970E-04 -6.70901197968802E-04 -4.22663817337619E-04 -5.16661059466450E-04 6.89439448498994E-04 -4.55504337002372E-05 8.49416563742970E-04 -4.22663817337619E-04 -6.70901197968802E-04 -5.16661059466450E-04 3.35610509591451E-04 3.35610509591451E-04 -4.89092066731007E-03 6.05564367427286E-04 6.05564367427286E-04 -2.09496684116160E-03 -4.92982004761878E-04 4.75293148250603E-04 2.21909580828425E-03 5.61783866725312E-04 5.61783866725312E-04 -9.49846926037946E-04 4.75293148250603E-04 -4.92982004761878E-04 2.21909580828425E-03 Scale of Primitive Cell (acell) [bohr] 1.46725844979269E+01 1.46725844979269E+01 3.02118887544558E+01 Real space primitive translations (rprimd) [bohr] 1.27064581752047E+01 -7.33629224896345E+00 0.00000000000000E+00 1.27064581752047E+01 7.33629224896345E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02118887544558E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63260125233697E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722616975171E+01 1.46722616975171E+01 3.02118887544558E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.38484560154355E-06 0.00000000000000E+00 -1.07511639511878E-07 0.00000000000000E+00 8.43976105274630E-07 0.00000000000000E+00 -1.07511639511878E-07 0.00000000000000E+00 -4.27467330360541E-07 Total energy (etotal) [Ha]= -6.97162121995753E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.25203E-08 Relative = 3.23028E-10 --- Iteration: ( 71/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716215880248 -6.972E+01 2.967E-07 1.933E-03 2.393E-03 2.392E-03 ETOT 2 -69.716212531406 3.349E-06 5.494E-08 4.450E-04 2.024E-03 5.074E-04 ETOT 3 -69.716211735356 7.961E-07 4.579E-08 2.324E-05 5.024E-04 1.800E-04 ETOT 4 -69.716211791067 -5.571E-08 6.582E-09 2.436E-05 2.386E-04 2.015E-04 ETOT 5 -69.716211761696 2.937E-08 1.831E-09 3.026E-06 7.948E-05 1.997E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.948E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.62624601E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08025858E-06 sigma(3 1)= -1.23185690E-07 sigma(3 3)= -1.15407569E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51664800 2 1.90945 1.58107558 3 1.90945 1.51662146 4 1.90945 1.52951975 5 1.90945 1.51662146 6 1.90945 1.52951975 7 1.90945 1.50358049 8 1.90945 1.52790208 9 1.41465 4.63925978 10 1.50737 2.68905960 11 1.41465 4.63925978 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430668843104044 Compensation charge over fine fft grid = 0.430769899591377 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09580 33.40056 0.00000 -0.00084 -0.00110 0.00000 0.00609 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85905 0.00000 0.00000 -0.00096 0.00609 0.00000 -1.13705 -0.00003 0.00000 8.87304 0.00024 -0.00107 0.01420 0.00000 -0.00003 -1.13625 0.00000 0.00024 8.86385 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00098 0.01461 -0.01555 -0.00701 -1.87957 5.49110 0.00555 -0.00593 -0.00268 -0.03974 0.04249 0.01920 -0.00205 0.00555 -0.37252 0.00058 0.00109 1.31022 -0.00300 -0.00584 0.00218 -0.00593 0.00058 -0.37065 0.00022 -0.00300 1.30019 -0.00135 0.00098 -0.00268 0.00109 0.00022 -0.36999 -0.00584 -0.00135 1.29672 0.01461 -0.03974 1.31022 -0.00300 -0.00584 -2.09245 0.01494 0.02996 -0.01555 0.04249 -0.00300 1.30019 -0.00135 0.01494 -2.04095 0.00775 -0.00701 0.01920 -0.00584 -0.00135 1.29672 0.02996 0.00775 -2.02370 Augmentation waves occupancies Rhoij: Atom # 1 1.46654 -0.01096 0.00000 0.10507 -0.04455 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00471 -0.00056 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27537 0.00000 0.00000 0.00907 0.00000 0.00000 0.10507 0.00471 0.00000 0.84809 0.00614 0.00000 0.00363 0.00006 -0.04455 -0.00056 0.00000 0.00614 1.11128 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00265 0.02951 0.01301 0.01711 0.01042 0.01112 -0.00914 -0.00406 0.02951 0.00249 0.02972 -0.02824 -0.01293 0.00145 -0.00129 -0.00059 0.01301 0.02972 1.84427 -0.04761 -0.00057 0.05432 -0.00643 -0.00977 0.01711 -0.02824 -0.04761 1.82088 0.09477 -0.00632 0.03452 0.00150 0.01042 -0.01293 -0.00057 0.09477 1.76744 -0.00984 0.00151 0.02753 0.01112 0.00145 0.05432 -0.00632 -0.00984 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00643 0.03452 0.00151 -0.00041 0.00113 0.00018 -0.00406 -0.00059 -0.00977 0.00150 0.02753 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15775759911183E+00 9.12360255022442E-16 1.17962865976726E-01 8.53292943376045E+00 1.84525816689777E-17 -5.65275954679652E-01 1.07139607853501E+01 -3.76414768505280E+00 5.77370349587917E-01 1.49319787157218E+01 -3.60768038157591E+00 -6.74741160544843E-01 1.07139607853501E+01 3.76414768505281E+00 5.77370349587918E-01 1.49319787157218E+01 3.60768038157591E+00 -6.74741160544843E-01 1.71624419975675E+01 5.90449340650797E-17 2.02933448000498E-01 2.13882976435759E+01 -2.01303676799952E-16 -8.83792421803440E-01 1.05422427560486E+01 2.15751371414195E+00 3.76632552740716E+00 9.79987441357239E+00 4.27601791886291E-15 2.85385017549442E+00 1.05422427560486E+01 -2.15751371414195E+00 3.76632552740718E+00 Reduced coordinates (xred) 1.63607668844312E-01 1.63607668844312E-01 3.90450907145668E-03 3.35770583010607E-01 3.35770583010607E-01 -1.87103379919449E-02 6.78136446908314E-01 1.65051789248095E-01 1.91106561280134E-02 8.33451460590712E-01 3.41694598637938E-01 -2.23335789650307E-02 1.65051789248095E-01 6.78136446908316E-01 1.91106561280134E-02 3.41694598637938E-01 8.33451460590712E-01 -2.23335789650307E-02 6.75341710035608E-01 6.75341710035608E-01 6.71699082638649E-03 8.41629035507324E-01 8.41629035507324E-01 -2.92530662055721E-02 2.67793479574053E-01 5.61880555331874E-01 1.24663402046552E-01 3.85624839724686E-01 3.85624839724687E-01 9.44609458793132E-02 5.61880555331874E-01 2.67793479574053E-01 1.24663402046553E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99728E-04 5.46127E-05 (free atoms) 8.11013021253081E-05 2.24782960027128E-21 -1.27434807450409E-05 1.74995642721423E-05 1.81532781949198E-22 -5.39420184494116E-05 -3.29454455150699E-05 -4.72688366848682E-05 -2.18454598814943E-05 2.36592456032876E-05 -1.05897257216677E-05 1.59519462250010E-05 -3.29454455150699E-05 4.72688366848682E-05 -2.18454598814943E-05 2.36592456032876E-05 1.05897257216677E-05 1.59519462250010E-05 -1.77220195271516E-05 1.43416114254146E-21 1.99727597271373E-04 -4.38185108749708E-05 -6.63708510569550E-21 6.56488725224876E-05 -1.18590531830475E-06 -4.44649664094397E-05 -1.15098505323206E-04 -1.61161255351537E-05 2.49400622683326E-21 4.32930673599903E-05 -1.18590531830475E-06 4.44649664094397E-05 -1.15098505323206E-04 Reduced forces (fred) -1.03051268192765E-03 -1.03051268192765E-03 3.85005511241755E-04 -2.22357994730927E-04 -2.22357994730927E-04 1.62969402206769E-03 7.18420911301387E-05 7.65399692302125E-04 6.59994127056607E-04 -3.78315410632253E-04 -2.22936406542222E-04 -4.81939537127442E-04 7.65399692302125E-04 7.18420911301387E-05 6.59994127056607E-04 -2.22936406542222E-04 -3.78315410632253E-04 -4.81939537127442E-04 2.25184619648667E-04 2.25184619648667E-04 -6.03416187735650E-03 5.56779360830397E-04 5.56779360830397E-04 -1.98338101133012E-03 -3.11140050232972E-04 3.41277432446398E-04 3.47735126467447E-03 2.04779347708294E-04 2.04779347708294E-04 -1.30796835383011E-03 3.41277432446398E-04 -3.11140050232972E-04 3.47735126467447E-03 Scale of Primitive Cell (acell) [bohr] 1.46726183636757E+01 1.46726183636757E+01 3.02119584864268E+01 Real space primitive translations (rprimd) [bohr] 1.27064875029432E+01 -7.33630918183786E+00 0.00000000000000E+00 1.27064875029432E+01 7.33630918183786E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02119584864268E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63264025419780E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722955625209E+01 1.46722955625209E+01 3.02119584864268E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.62624601393105E-06 0.00000000000000E+00 -1.23185690316390E-07 0.00000000000000E+00 1.08025857957016E-06 0.00000000000000E+00 -1.23185690316390E-07 0.00000000000000E+00 -1.15407569052721E-07 Total energy (etotal) [Ha]= -6.97162117616960E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.37879E-07 Relative = 6.28088E-09 --- Iteration: ( 72/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716238984719 -6.972E+01 2.749E-06 1.091E-02 7.259E-03 7.257E-03 ETOT 2 -69.716215171511 2.381E-05 2.489E-08 1.465E-03 6.136E-03 1.371E-03 ETOT 3 -69.716212776742 2.395E-06 2.334E-07 2.686E-04 1.787E-03 4.364E-04 ETOT 4 -69.716212421619 3.551E-07 8.843E-08 1.022E-04 4.988E-04 1.770E-04 ETOT 5 -69.716212367044 5.458E-08 9.395E-09 1.061E-05 1.779E-04 1.352E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.779E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.06623894E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.58261958E-06 sigma(3 1)= -6.19827577E-08 sigma(3 3)= 9.56846774E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51453893 2 1.90945 1.58134031 3 1.90945 1.51718318 4 1.90945 1.52972939 5 1.90945 1.51718318 6 1.90945 1.52972939 7 1.90945 1.50265939 8 1.90945 1.52761706 9 1.41465 4.63830095 10 1.50737 2.68855493 11 1.41465 4.63830095 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430769472542000 Compensation charge over fine fft grid = 0.430859420087184 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09591 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09591 33.40191 0.00000 -0.00085 -0.00110 0.00000 0.00621 0.01413 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13588 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13628 0.00000 0.00000 -1.13588 0.00000 0.00000 8.85941 0.00000 0.00000 -0.00097 0.00621 0.00000 -1.13708 -0.00003 0.00000 8.87342 0.00023 -0.00106 0.01413 0.00000 -0.00003 -1.13628 0.00000 0.00023 8.86422 Atom # 11 0.65178 -1.87962 -0.00205 0.00218 0.00099 0.01460 -0.01554 -0.00705 -1.87962 5.49128 0.00554 -0.00593 -0.00269 -0.03970 0.04248 0.01931 -0.00205 0.00554 -0.37256 0.00058 0.00109 1.31040 -0.00298 -0.00584 0.00218 -0.00593 0.00058 -0.37069 0.00022 -0.00298 1.30038 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.37002 -0.00584 -0.00134 1.29689 0.01460 -0.03970 1.31040 -0.00298 -0.00584 -2.09343 0.01486 0.02997 -0.01554 0.04248 -0.00298 1.30038 -0.00134 0.01486 -2.04198 0.00771 -0.00705 0.01931 -0.00584 -0.00134 1.29689 0.02997 0.00771 -2.02460 Augmentation waves occupancies Rhoij: Atom # 1 1.46674 -0.01098 0.00000 0.10485 -0.04410 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00465 -0.00044 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27534 0.00000 0.00000 0.00907 0.00000 0.00000 0.10485 0.00465 0.00000 0.84775 0.00629 0.00000 0.00363 0.00006 -0.04410 -0.00044 0.00000 0.00629 1.11088 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00266 0.02952 0.01296 0.01702 0.01050 0.01111 -0.00915 -0.00408 0.02952 0.00249 0.02969 -0.02825 -0.01298 0.00144 -0.00129 -0.00059 0.01296 0.02969 1.84428 -0.04743 -0.00070 0.05432 -0.00639 -0.00979 0.01702 -0.02825 -0.04743 1.82082 0.09483 -0.00629 0.03453 0.00151 0.01050 -0.01298 -0.00070 0.09483 1.76797 -0.00986 0.00153 0.02754 0.01111 0.00144 0.05432 -0.00629 -0.00986 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00639 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02754 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15521609249399E+00 8.98785756036297E-17 1.19400900418629E-01 8.53084978481111E+00 -1.78977047056546E-16 -5.63469913417461E-01 1.07133429921075E+01 -3.76418590242605E+00 5.76905424119439E-01 1.49306713535192E+01 -3.60733263784718E+00 -6.77378612358879E-01 1.07133429921075E+01 3.76418590242605E+00 5.76905424119439E-01 1.49306713535192E+01 3.60733263784718E+00 -6.77378612358879E-01 1.71600118022871E+01 -3.67722316926153E-16 2.08134391836704E-01 2.13851553800596E+01 -3.84881952878961E-16 -8.80071593641289E-01 1.05474899843916E+01 2.15754514693277E+00 3.76378504301126E+00 9.80269291017492E+00 1.67154328480997E-16 2.85292039334388E+00 1.05474899843916E+01 -2.15754514693277E+00 3.76378504301126E+00 Reduced coordinates (xred) 1.63508556450226E-01 1.63508556450226E-01 3.95212891121993E-03 3.35690588060603E-01 3.35690588060603E-01 -1.86506611559211E-02 6.78118456722981E-01 1.65025778572013E-01 1.90953719587386E-02 8.33380881682508E-01 3.41668726089585E-01 -2.24210000792245E-02 1.65025778572013E-01 6.78118456722981E-01 1.90953719587386E-02 3.41668726089585E-01 8.33380881682508E-01 -2.24210000792245E-02 6.75249781480497E-01 6.75249781480497E-01 6.88917708755129E-03 8.41509997993538E-01 8.41509997993538E-01 -2.91300683410128E-02 2.67999283937910E-01 5.62092255530486E-01 1.24579995895752E-01 3.85737860893185E-01 3.85737860893185E-01 9.44306879463375E-02 5.62092255530486E-01 2.67999283937910E-01 1.24579995895752E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35234E-04 6.42027E-05 (free atoms) 9.41431542252738E-05 -2.00982272902770E-21 -2.14899650993067E-05 -5.05624542987238E-05 -4.62647064679500E-21 -1.12052923594510E-04 -4.26196391172940E-06 -6.42114587712568E-05 -3.56148614724233E-05 8.03042980132236E-05 -2.48004332496628E-05 2.85618410939571E-05 -4.26196391172941E-06 6.42114587712568E-05 -3.56148614724233E-05 8.03042980132236E-05 2.48004332496627E-05 2.85618410939571E-05 -3.74400388629747E-05 8.46269685356739E-22 9.73317356740086E-05 -5.10164796170401E-05 -6.49439659021612E-21 5.56864592245192E-05 -4.80985918560563E-05 -1.33248069807916E-04 -7.03014237440490E-05 -1.10116659374109E-05 3.53570189894042E-22 1.35233582040320E-04 -4.80985918560563E-05 1.33248069807916E-04 -7.03014237440490E-05 Reduced forces (fred) -1.19622225872345E-03 -1.19622225872345E-03 6.49250376306703E-04 6.42467673677999E-04 6.42467673677999E-04 3.38531972824604E-03 -4.16918239146041E-04 5.25226828103816E-04 1.07598882111856E-03 -1.20232261795009E-03 -8.38437319298557E-04 -8.62904429698778E-04 5.25226828103816E-04 -4.16918239146041E-04 1.07598882111856E-03 -8.38437319298557E-04 -1.20232261795009E-03 -8.62904429698778E-04 4.75728779473356E-04 4.75728779473356E-04 -2.94056624666055E-03 6.48236709103499E-04 6.48236709103499E-04 -1.68238777678952E-03 -3.66382874307403E-04 1.58870449004147E-03 2.12393205897730E-03 1.39918829025398E-04 1.39918829025398E-04 -4.08564898189683E-03 1.58870449004147E-03 -3.66382874307403E-04 2.12393205897730E-03 Scale of Primitive Cell (acell) [bohr] 1.46725379749758E+01 1.46725379749758E+01 3.02117929604105E+01 Real space primitive translations (rprimd) [bohr] 1.27064178863290E+01 -7.33626898748789E+00 0.00000000000000E+00 1.27064178863290E+01 7.33626898748789E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117929604105E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63254767396393E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722151755895E+01 1.46722151755895E+01 3.02117929604105E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.06623894187258E-06 0.00000000000000E+00 -6.19827577102613E-08 0.00000000000000E+00 2.58261957563358E-06 0.00000000000000E+00 -6.19827577102613E-08 0.00000000000000E+00 9.56846774167626E-07 Total energy (etotal) [Ha]= -6.97162123670440E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.05348E-07 Relative =-8.68303E-09 --- Iteration: ( 73/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716216727802 -6.972E+01 1.104E-06 2.304E-03 2.924E-03 2.875E-03 ETOT 2 -69.716213193236 3.535E-06 8.730E-08 4.891E-04 2.376E-03 5.186E-04 ETOT 3 -69.716212523022 6.702E-07 6.553E-08 3.989E-05 7.952E-04 3.413E-04 ETOT 4 -69.716212546942 -2.392E-08 8.350E-09 2.621E-05 2.233E-04 1.815E-04 ETOT 5 -69.716212528663 1.828E-08 1.886E-08 2.463E-06 9.088E-05 1.347E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.088E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.33079231E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.80011291E-06 sigma(3 1)= -5.14456769E-08 sigma(3 3)= 3.96978552E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51426513 2 1.90945 1.58111330 3 1.90945 1.51697585 4 1.90945 1.53113498 5 1.90945 1.51697585 6 1.90945 1.53113498 7 1.90945 1.50319192 8 1.90945 1.52872789 9 1.41465 4.63695638 10 1.50737 2.69043392 11 1.41465 4.63695638 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430868392799650 Compensation charge over fine fft grid = 0.430936441324538 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09582 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09582 33.40074 0.00000 -0.00086 -0.00109 0.00000 0.00626 0.01410 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85909 0.00000 0.00000 -0.00097 0.00626 0.00000 -1.13706 -0.00002 0.00000 8.87310 0.00023 -0.00106 0.01410 0.00000 -0.00002 -1.13626 0.00000 0.00023 8.86390 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00706 -1.87960 5.49120 0.00555 -0.00593 -0.00270 -0.03972 0.04245 0.01935 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00298 -0.00585 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00298 1.30033 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29683 0.01461 -0.03972 1.31036 -0.00298 -0.00585 -2.09319 0.01484 0.03000 -0.01553 0.04245 -0.00298 1.30033 -0.00134 0.01484 -2.04170 0.00769 -0.00706 0.01935 -0.00585 -0.00134 1.29683 0.03000 0.00769 -2.02428 Augmentation waves occupancies Rhoij: Atom # 1 1.46690 -0.01097 0.00000 0.10483 -0.04408 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00463 -0.00044 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27528 0.00000 0.00000 0.00907 0.00000 0.00000 0.10483 0.00463 0.00000 0.84758 0.00638 0.00000 0.00363 0.00006 -0.04408 -0.00044 0.00000 0.00638 1.11101 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02954 0.01303 0.01696 0.01049 0.01112 -0.00914 -0.00409 0.02954 0.00249 0.02971 -0.02822 -0.01302 0.00145 -0.00129 -0.00059 0.01303 0.02971 1.84456 -0.04749 -0.00080 0.05434 -0.00638 -0.00980 0.01696 -0.02822 -0.04749 1.82074 0.09492 -0.00628 0.03453 0.00152 0.01049 -0.01302 -0.00080 0.09492 1.76825 -0.00987 0.00153 0.02755 0.01112 0.00145 0.05434 -0.00628 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00638 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15436266027804E+00 -2.74653568415863E-15 1.20226490651439E-01 8.52971672812952E+00 -2.11570894621725E-16 -5.62330987041498E-01 1.07131469126683E+01 -3.76419376589445E+00 5.76338403364686E-01 1.49301118744357E+01 -3.60760382414002E+00 -6.79378034138170E-01 1.07131469126683E+01 3.76419376589444E+00 5.76338403364686E-01 1.49301118744357E+01 3.60760382414002E+00 -6.79378034138169E-01 1.71581000473931E+01 -3.96202402476702E-16 2.09202431439762E-01 2.13832625099618E+01 4.15025150292502E-17 -8.77944709486115E-01 1.05499161271949E+01 2.15741849666577E+00 3.76332828814800E+00 9.80435631382062E+00 -2.62406519498834E-15 2.85375391489683E+00 1.05499161271949E+01 -2.15741849666577E+00 3.76332828814799E+00 Reduced coordinates (xred) 1.63475937478070E-01 1.63475937478070E-01 3.97947912566290E-03 3.35647980828911E-01 3.35647980828911E-01 -1.86130728138181E-02 6.78115274628024E-01 1.65018499721626E-01 1.90767162301780E-02 8.33382261741646E-01 3.41630241939237E-01 -2.24873128262967E-02 1.65018499721626E-01 6.78115274628022E-01 1.90767162301780E-02 3.41630241939237E-01 8.33382261741646E-01 -2.24873128262967E-02 6.75178533980558E-01 6.75178533980558E-01 6.92456965550205E-03 8.41440473788996E-01 8.41440473788996E-01 -2.90598405222964E-02 2.68104965493171E-01 5.62182407199889E-01 1.24565611826102E-01 3.85805590613408E-01 3.85805590613408E-01 9.44588340936888E-02 5.62182407199889E-01 2.68104965493171E-01 1.24565611826102E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34737E-04 5.82415E-05 (free atoms) 7.98169170406505E-05 -5.62693406553352E-21 -2.09924397768421E-05 -2.40218209091785E-06 -2.26585735264549E-21 -7.17812146833932E-05 4.69679113105538E-06 -5.06468667666989E-05 -9.00797836836260E-05 6.29878827206860E-05 -2.37254892586890E-05 3.97016395807328E-05 4.69679113105538E-06 5.06468667666989E-05 -9.00797836836260E-05 6.29878827206860E-05 2.37254892586890E-05 3.97016395807328E-05 -2.45321935709160E-05 -4.31815338475227E-22 8.34506989174798E-05 -4.64446571789449E-05 -8.05858501221554E-22 5.49051656773348E-05 -3.53491631781723E-06 -3.97090932685127E-05 9.05801354990509E-05 -1.34737399267720E-04 1.04901363194332E-20 -1.25986192926895E-04 -3.53491631781723E-06 3.97090932685127E-05 9.05801354990509E-05 Reduced forces (fred) -1.01418112331263E-03 -1.01418112331263E-03 6.34215505317165E-04 3.05229495412328E-05 3.05229495412329E-05 2.16862641153931E-03 -4.31235886501514E-04 3.11877808493250E-04 2.72145573049565E-03 -9.74401186199963E-04 -6.26290096331410E-04 -1.19945064395950E-03 3.11877808493250E-04 -4.31235886501514E-04 2.72145573049565E-03 -6.26290096331410E-04 -9.74401186199963E-04 -1.19945064395950E-03 3.11714465498625E-04 3.11714465498625E-04 -2.52118037472735E-03 5.90141743580786E-04 5.90141743580786E-04 -1.65877371876456E-03 -2.46399012918696E-04 3.36230731179480E-04 -2.73657216683318E-03 1.71201960697084E-03 1.71201960697084E-03 3.80624633722950E-03 3.36230731179480E-04 -2.46399012918696E-04 -2.73657216683318E-03 Scale of Primitive Cell (acell) [bohr] 1.46724514749918E+01 1.46724514749918E+01 3.02116148508284E+01 Real space primitive translations (rprimd) [bohr] 1.27063429773429E+01 -7.33622573749590E+00 0.00000000000000E+00 1.27063429773429E+01 7.33622573749590E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116148508284E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63244805675822E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721286775085E+01 1.46721286775085E+01 3.02116148508284E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.33079231378203E-06 0.00000000000000E+00 -5.14456768685147E-08 0.00000000000000E+00 1.80011291468695E-06 0.00000000000000E+00 -5.14456768685147E-08 0.00000000000000E+00 3.96978551825752E-07 Total energy (etotal) [Ha]= -6.97162125286632E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.61619E-07 Relative =-2.31824E-09 --- Iteration: ( 74/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214223101 -6.972E+01 1.023E-07 6.144E-04 1.435E-03 1.438E-03 ETOT 2 -69.716213002999 1.220E-06 6.542E-09 1.146E-04 1.164E-03 3.121E-04 ETOT 3 -69.716212786777 2.162E-07 1.423E-08 9.882E-06 2.985E-04 2.094E-04 ETOT 4 -69.716212790770 -3.993E-09 1.796E-09 8.034E-06 1.345E-04 1.492E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.345E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.47190784E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.40929336E-07 sigma(3 1)= -6.08840840E-08 sigma(3 3)= -3.11036804E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51455770 2 1.90945 1.58132544 3 1.90945 1.51689127 4 1.90945 1.53066729 5 1.90945 1.51689127 6 1.90945 1.53066729 7 1.90945 1.50280964 8 1.90945 1.52806391 9 1.41465 4.63787238 10 1.50737 2.68944345 11 1.41465 4.63787238 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430819773859700 Compensation charge over fine fft grid = 0.430949098691920 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09575 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09575 33.39985 0.00000 -0.00085 -0.00110 0.00000 0.00622 0.01413 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85885 0.00000 0.00000 -0.00097 0.00622 0.00000 -1.13704 -0.00003 0.00000 8.87285 0.00023 -0.00106 0.01413 0.00000 -0.00003 -1.13624 0.00000 0.00023 8.86366 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01554 -0.00705 -1.87958 5.49115 0.00555 -0.00593 -0.00270 -0.03973 0.04245 0.01932 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31030 -0.00298 -0.00585 0.00218 -0.00593 0.00057 -0.37067 0.00022 -0.00298 1.30027 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29678 0.01461 -0.03973 1.31030 -0.00298 -0.00585 -2.09290 0.01485 0.03000 -0.01554 0.04245 -0.00298 1.30027 -0.00134 0.01485 -2.04141 0.00770 -0.00705 0.01932 -0.00585 -0.00134 1.29678 0.03000 0.00770 -2.02402 Augmentation waves occupancies Rhoij: Atom # 1 1.46692 -0.01096 0.00000 0.10500 -0.04428 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00466 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27529 0.00000 0.00000 0.00907 0.00000 0.00000 0.10500 0.00466 0.00000 0.84762 0.00634 0.00000 0.00363 0.00006 -0.04428 -0.00048 0.00000 0.00634 1.11106 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00268 0.02953 0.01304 0.01697 0.01047 0.01112 -0.00914 -0.00409 0.02953 0.00249 0.02972 -0.02822 -0.01300 0.00145 -0.00129 -0.00059 0.01304 0.02972 1.84454 -0.04752 -0.00077 0.05434 -0.00639 -0.00980 0.01697 -0.02822 -0.04752 1.82076 0.09489 -0.00628 0.03452 0.00151 0.01047 -0.01300 -0.00077 0.09489 1.76814 -0.00987 0.00153 0.02755 0.01112 0.00145 0.05434 -0.00628 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00639 0.03452 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00151 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15493514016514E+00 -2.29255554045183E-15 1.19869148910370E-01 8.53021309938365E+00 -2.03578193913077E-16 -5.62872375878931E-01 1.07132883506299E+01 -3.76424687610574E+00 5.76336050405696E-01 1.49304334437681E+01 -3.60764566943086E+00 -6.78765278355260E-01 1.07132883506299E+01 3.76424687610574E+00 5.76336050405695E-01 1.49304334437681E+01 3.60764566943086E+00 -6.78765278355259E-01 1.71585637211704E+01 -4.32139987948047E-16 2.08669899941722E-01 2.13837441648269E+01 -5.43550880544624E-17 -8.78480505749395E-01 1.05488776336605E+01 2.15740758787064E+00 3.76371831635877E+00 9.80380743217729E+00 -7.85066068970284E-16 2.85374146454742E+00 1.05488776336605E+01 -2.15740758787064E+00 3.76371831635877E+00 Reduced coordinates (xred) 1.63498079607033E-01 1.63498079607033E-01 3.96764181900511E-03 3.35666722425071E-01 3.35666722425071E-01 -1.86309488104392E-02 6.78122862351741E-01 1.65020056858674E-01 1.90765934035264E-02 8.33395804131665E-01 3.41639238971169E-01 -2.24669777684390E-02 1.65020056858674E-01 6.78122862351740E-01 1.90765934035263E-02 3.41639238971169E-01 8.33395804131665E-01 -2.24669777684389E-02 6.75195188995120E-01 6.75195188995120E-01 6.90692666880832E-03 8.41457444656606E-01 8.41457444656606E-01 -2.90775067936645E-02 2.68064212265487E-01 5.62139474160546E-01 1.24578228198705E-01 3.85783082990422E-01 3.85783082990421E-01 9.44581994474122E-02 5.62139474160546E-01 2.68064212265487E-01 1.24578228198705E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.49218E-04 6.31696E-05 (free atoms) 7.57277864695651E-05 3.40750340335900E-22 -1.70434206549767E-05 1.13121829068405E-05 1.83707694673493E-21 -6.12848998057548E-05 7.57609298459886E-06 -5.19179540758093E-05 -1.08436360638236E-04 4.96797365769000E-05 -2.23650769910950E-05 3.67180867835344E-05 7.57609298459886E-06 5.19179540758093E-05 -1.08436360638236E-04 4.96797365769000E-05 2.23650769910950E-05 3.67180867835344E-05 -2.78252021006482E-05 -1.79037833971729E-22 9.42061624645118E-05 -4.94160935271025E-05 3.54646257784398E-21 5.07970051820620E-05 1.02116523027061E-05 -1.56812755305474E-05 1.12989633897482E-04 -1.44733637477065E-04 -5.31498998968590E-21 -1.49217567271402E-04 1.02116523027061E-05 1.56812755305474E-05 1.12989633897482E-04 Reduced forces (fred) -9.62225494775117E-04 -9.62225494775117E-04 5.14910473684278E-04 -1.43736814476888E-04 -1.43736814476888E-04 1.85152015123562E-03 -4.77147390966280E-04 2.84618065591168E-04 3.27604528170403E-03 -7.95324899177730E-04 -4.67173619175691E-04 -1.10931530948099E-03 2.84618065591168E-04 -4.77147390966280E-04 3.27604528170403E-03 -4.67173619175691E-04 -7.95324899177730E-04 -1.10931530948099E-03 3.53557394276596E-04 3.53557394276596E-04 -2.84612700235240E-03 6.27899312270005E-04 6.27899312270005E-04 -1.53466317176187E-03 -2.44794710397392E-04 -1.47114140392942E-05 -3.41360734381551E-03 1.83903957087062E-03 1.83903957087062E-03 4.50811429237930E-03 -1.47114140392942E-05 -2.44794710397392E-04 -3.41360734381551E-03 Scale of Primitive Cell (acell) [bohr] 1.46724860429811E+01 1.46724860429811E+01 3.02116860287623E+01 Real space primitive translations (rprimd) [bohr] 1.27063729132217E+01 -7.33624302149057E+00 0.00000000000000E+00 1.27063729132217E+01 7.33624302149057E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116860287623E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63248786664210E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721632447374E+01 1.46721632447374E+01 3.02116860287623E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.47190783958998E-06 0.00000000000000E+00 -6.08840839870311E-08 0.00000000000000E+00 9.40929335840014E-07 0.00000000000000E+00 -6.08840839870311E-08 0.00000000000000E+00 -3.11036804102413E-07 Total energy (etotal) [Ha]= -6.97162127907701E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.62107E-07 Relative =-3.75963E-09 --- Iteration: ( 75/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717586303864 -6.972E+01 1.012E-04 6.608E-01 4.462E-02 4.461E-02 ETOT 2 -69.716432624216 1.154E-03 1.325E-05 1.519E-01 3.678E-02 9.134E-03 ETOT 3 -69.716157360825 2.753E-04 1.550E-05 8.063E-03 9.494E-03 4.628E-03 ETOT 4 -69.716176933959 -1.957E-05 1.978E-06 8.472E-03 4.454E-03 1.396E-03 ETOT 5 -69.716166450089 1.048E-05 6.575E-07 1.096E-03 1.425E-03 8.453E-04 ETOT 6 -69.716168301207 -1.851E-06 1.909E-06 1.177E-04 5.932E-04 1.121E-03 ETOT 7 -69.716169774728 -1.474E-06 2.102E-07 2.333E-04 2.966E-04 1.011E-03 ETOT 8 -69.716170281022 -5.063E-07 3.632E-07 4.235E-05 2.451E-04 9.801E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 2.451E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.40554633E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.85422534E-06 sigma(3 1)= -4.29699278E-07 sigma(3 3)= -3.21167254E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51431532 2 1.90945 1.57953751 3 1.90945 1.51567772 4 1.90945 1.52685854 5 1.90945 1.51567772 6 1.90945 1.52685854 7 1.90945 1.50532902 8 1.90945 1.52448473 9 1.41465 4.62605411 10 1.50737 2.68454638 11 1.41465 4.62605411 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430413794811785 Compensation charge over fine fft grid = 0.429936418301088 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09569 0.00000 0.00013 0.00007 0.00000 -0.00091 -0.00111 -4.09569 33.39900 0.00000 -0.00080 -0.00113 0.00000 0.00563 0.01447 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00013 -0.00080 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85876 0.00000 0.00000 -0.00091 0.00563 0.00000 -1.13704 -0.00003 0.00000 8.87271 0.00030 -0.00111 0.01447 0.00000 -0.00003 -1.13623 0.00000 0.00030 8.86348 Atom # 11 0.65168 -1.87929 -0.00207 0.00218 0.00096 0.01472 -0.01556 -0.00685 -1.87929 5.49019 0.00559 -0.00594 -0.00262 -0.04001 0.04251 0.01875 -0.00207 0.00559 -0.37236 0.00060 0.00108 1.30934 -0.00311 -0.00580 0.00218 -0.00594 0.00060 -0.37048 0.00023 -0.00311 1.29924 -0.00140 0.00096 -0.00262 0.00108 0.00023 -0.36983 -0.00580 -0.00140 1.29589 0.01472 -0.04001 1.30934 -0.00311 -0.00580 -2.08782 0.01547 0.02976 -0.01556 0.04251 -0.00311 1.29924 -0.00140 0.01547 -2.03599 0.00798 -0.00685 0.01875 -0.00580 -0.00140 1.29589 0.02976 0.00798 -2.01932 Augmentation waves occupancies Rhoij: Atom # 1 1.46468 -0.01100 0.00000 0.10529 -0.04534 0.00000 -0.00041 -0.00044 -0.01100 0.00016 0.00000 0.00488 -0.00096 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27551 0.00000 0.00000 0.00909 0.00000 0.00000 0.10529 0.00488 0.00000 0.84922 0.00480 0.00000 0.00363 0.00004 -0.04534 -0.00096 0.00000 0.00480 1.11425 0.00000 0.00006 0.00796 0.00000 0.00000 0.00909 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00041 0.00003 0.00000 0.00363 0.00006 0.00000 0.00002 0.00000 -0.00044 -0.00000 0.00000 0.00004 0.00796 0.00000 0.00000 0.00007 Atom # 11 2.00269 0.02950 0.01356 0.01750 0.01000 0.01122 -0.00912 -0.00397 0.02950 0.00248 0.02990 -0.02826 -0.01261 0.00145 -0.00129 -0.00057 0.01356 0.02990 1.84481 -0.04883 -0.00016 0.05435 -0.00665 -0.00968 0.01750 -0.02826 -0.04883 1.82116 0.09459 -0.00654 0.03448 0.00143 0.01000 -0.01261 -0.00016 0.09459 1.76463 -0.00975 0.00144 0.02749 0.01122 0.00145 0.05435 -0.00654 -0.00975 0.00203 -0.00042 -0.00051 -0.00912 -0.00129 -0.00665 0.03448 0.00144 -0.00042 0.00113 0.00017 -0.00397 -0.00057 -0.00968 0.00143 0.02749 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.17282843301950E+00 3.58526963655081E-17 1.09391817350210E-01 8.54461379294708E+00 -1.13584828960966E-16 -5.78828828318693E-01 1.07177880425931E+01 -3.76525008226467E+00 5.77626161340638E-01 1.49401621588394E+01 -3.61004099099202E+00 -6.62048354598955E-01 1.07177880425931E+01 3.76525008226467E+00 5.77626161340638E-01 1.49401621588394E+01 3.61004099099202E+00 -6.62048354598955E-01 1.71716869698165E+01 -3.92120574026180E-16 1.85954057614753E-01 2.13988865496612E+01 -4.18034501839479E-17 -8.95551499601987E-01 1.05164058883024E+01 2.15666551772729E+00 3.77739721030059E+00 9.78765349054513E+00 -4.02104747394232E-17 2.85712819643347E+00 1.05164058883024E+01 -2.15666551772729E+00 3.77739721030059E+00 Reduced coordinates (xred) 1.64192440906382E-01 1.64192440906382E-01 3.62062960090300E-03 3.36213438387431E-01 3.36213438387431E-01 -1.91579666599500E-02 6.78328037514241E-01 1.65118947224214E-01 1.91181610166555E-02 8.33892388805198E-01 3.41838524541718E-01 -2.19123507402403E-02 1.65118947224214E-01 6.78328037514241E-01 1.91181610166555E-02 3.41838524541718E-01 8.33892388805198E-01 -2.19123507402403E-02 6.75671488370850E-01 6.75671488370850E-01 6.15467209263530E-03 8.42003325002556E-01 8.42003325002556E-01 -2.96407934993120E-02 2.66821176604741E-01 5.60777839304546E-01 1.25023575668354E-01 3.85124560751613E-01 3.85124560751613E-01 9.45646865749028E-02 5.60777839304546E-01 2.66821176604741E-01 1.25023575668354E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.80052E-04 4.38072E-04 (free atoms) -5.40691746399699E-06 -9.86807078437726E-21 7.74609166455155E-05 5.88250058796100E-04 -5.12435757593546E-20 7.07439350377337E-04 -2.85826122239008E-04 3.75562643048474E-04 5.11152571320739E-04 -3.69239100437793E-04 5.96585955494530E-05 -5.32360202312312E-05 -2.85826122239008E-04 -3.75562643048474E-04 5.11152571320739E-04 -3.69239100437793E-04 -5.96585955494531E-05 -5.32360202312312E-05 5.85003119284328E-05 -9.80970398418823E-21 5.42227763675996E-04 9.09114107341927E-05 -1.48848115896349E-20 -2.53325428240970E-05 4.30032077129624E-04 9.34014648427838E-04 -6.18788342831046E-04 -2.82188572900375E-04 -1.51920452606102E-20 -9.80051904391675E-04 4.30032077129624E-04 -9.34014648427838E-04 -6.18788342831046E-04 Reduced forces (fred) 6.87063874688989E-05 6.87063874688990E-05 -2.34036379842686E-03 -7.47496826747750E-03 -7.47496826747750E-03 -2.13742041393928E-02 6.38741122222823E-03 8.76646509020709E-04 -1.54436976116151E-02 5.12966411531418E-03 4.25427224852776E-03 1.60844539307045E-03 8.76646509020709E-04 6.38741122222823E-03 -1.54436976116151E-02 4.25427224852776E-03 5.12966411531418E-03 1.60844539307045E-03 -7.43370899439457E-04 -7.43370899439457E-04 -1.63825872912998E-02 -1.15522285162279E-03 -1.15522285162279E-03 7.65384257185229E-04 1.38809289590837E-03 -1.23170374237510E-02 1.86957487616327E-02 3.58580606382262E-03 3.58580606382262E-03 2.96107778857581E-02 -1.23170374237510E-02 1.38809289590836E-03 1.86957487616327E-02 Scale of Primitive Cell (acell) [bohr] 1.46733569358128E+01 1.46733569358128E+01 3.02134792586702E+01 Real space primitive translations (rprimd) [bohr] 1.27071271064139E+01 -7.33667846790641E+00 0.00000000000000E+00 1.27071271064139E+01 7.33667846790641E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02134792586702E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63349088367448E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46730341184092E+01 1.46730341184092E+01 3.02134792586702E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.40554632969661E-07 0.00000000000000E+00 -4.29699277812029E-07 0.00000000000000E+00 -3.85422534454936E-06 0.00000000000000E+00 -4.29699277812029E-07 0.00000000000000E+00 -3.21167253602328E-06 Total energy (etotal) [Ha]= -6.97161702810224E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.25097E-05 Relative = 6.09754E-07 --- Iteration: ( 76/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717168389268 -6.972E+01 2.372E-04 3.844E-01 4.341E-02 4.384E-02 ETOT 2 -69.716308114750 8.603E-04 9.913E-07 5.011E-02 3.676E-02 7.782E-03 ETOT 3 -69.716222852315 8.526E-05 7.917E-06 9.299E-03 1.038E-02 2.912E-03 ETOT 4 -69.716208370883 1.448E-05 2.755E-06 3.287E-03 2.932E-03 7.107E-04 ETOT 5 -69.716206491526 1.879E-06 3.183E-07 3.365E-04 1.045E-03 3.341E-04 ETOT 6 -69.716205954213 5.373E-07 2.418E-07 9.818E-05 3.272E-04 5.372E-04 ETOT 7 -69.716206213339 -2.591E-07 7.673E-08 3.932E-05 2.597E-04 3.086E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 2.597E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03584375E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.69928446E-06 sigma(3 1)= -7.09322388E-08 sigma(3 3)= 5.69210199E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51556792 2 1.90945 1.58127730 3 1.90945 1.51720983 4 1.90945 1.53106959 5 1.90945 1.51720983 6 1.90945 1.53106959 7 1.90945 1.50374167 8 1.90945 1.52839177 9 1.41465 4.63753338 10 1.50737 2.68886662 11 1.41465 4.63753338 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430794714129036 Compensation charge over fine fft grid = 0.430579899961355 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44962 -4.09639 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00104 -4.09639 33.40779 0.00000 -0.00086 -0.00108 0.00000 0.00636 0.01395 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13598 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13719 -0.00003 0.00006 -0.00108 0.00000 0.00000 0.12778 0.00000 -0.00003 -1.13639 0.00000 0.00000 -1.13598 0.00000 0.00000 8.86100 0.00000 0.00000 -0.00098 0.00636 0.00000 -1.13719 -0.00003 0.00000 8.87503 0.00024 -0.00104 0.01395 0.00000 -0.00003 -1.13639 0.00000 0.00024 8.86581 Atom # 11 0.65183 -1.87977 -0.00206 0.00218 0.00099 0.01462 -0.01555 -0.00704 -1.87977 5.49176 0.00555 -0.00593 -0.00269 -0.03976 0.04250 0.01928 -0.00206 0.00555 -0.37264 0.00058 0.00109 1.31086 -0.00299 -0.00584 0.00218 -0.00593 0.00058 -0.37077 0.00022 -0.00299 1.30082 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.37010 -0.00584 -0.00135 1.29734 0.01462 -0.03976 1.31086 -0.00299 -0.00584 -2.09586 0.01487 0.02999 -0.01555 0.04250 -0.00299 1.30082 -0.00135 0.01487 -2.04430 0.00773 -0.00704 0.01928 -0.00584 -0.00135 1.29734 0.02999 0.00773 -2.02696 Augmentation waves occupancies Rhoij: Atom # 1 1.46580 -0.01107 0.00000 0.10405 -0.04266 0.00000 -0.00043 -0.00041 -0.01107 0.00015 0.00000 0.00450 -0.00021 0.00000 0.00003 0.00000 0.00000 0.00000 1.27537 0.00000 0.00000 0.00907 0.00000 0.00000 0.10405 0.00450 0.00000 0.84782 0.00622 0.00000 0.00363 0.00006 -0.04266 -0.00021 0.00000 0.00622 1.11149 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00278 0.02956 0.01309 0.01702 0.01047 0.01113 -0.00914 -0.00408 0.02956 0.00249 0.02972 -0.02822 -0.01300 0.00145 -0.00129 -0.00059 0.01309 0.02972 1.84461 -0.04765 -0.00084 0.05436 -0.00640 -0.00979 0.01702 -0.02822 -0.04765 1.82067 0.09497 -0.00629 0.03454 0.00151 0.01047 -0.01300 -0.00084 0.09497 1.76789 -0.00986 0.00153 0.02756 0.01113 0.00145 0.05436 -0.00629 -0.00986 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00640 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15587737304911E+00 -1.25697535817796E-15 1.19339989772480E-01 8.53088323649687E+00 1.23366238450697E-16 -5.63760861275148E-01 1.07135427010182E+01 -3.76420400684320E+00 5.76800624420260E-01 1.49309026030510E+01 -3.60790292289716E+00 -6.78195701353926E-01 1.07135427010182E+01 3.76420400684320E+00 5.76800624420259E-01 1.49309026030510E+01 3.60790292289715E+00 -6.78195701353925E-01 1.71590654908439E+01 9.18370240854937E-17 2.06996852499436E-01 2.13844644535991E+01 6.40398183576434E-17 -8.79194963310104E-01 1.05472241721539E+01 2.15732569071529E+00 3.76437887084602E+00 9.80312964521452E+00 2.82474526575289E-15 2.85417736164643E+00 1.05472241721539E+01 -2.15732569071529E+00 3.76437887084605E+00 Reduced coordinates (xred) 1.63534793058983E-01 1.63534793058983E-01 3.95011798513295E-03 3.35692345914264E-01 3.35692345914264E-01 -1.86603159735693E-02 6.78128441121866E-01 1.65032620319245E-01 1.90919282354740E-02 8.33429945087238E-01 3.41639407636380E-01 -2.24480749702207E-02 1.65032620319245E-01 6.78128441121867E-01 1.90919282354740E-02 3.41639407636380E-01 8.33429945087238E-01 -2.24480749702206E-02 6.75213432024801E-01 6.75213432024801E-01 6.85153393663595E-03 8.41483916675514E-01 8.41483916675514E-01 -2.91010904528367E-02 2.68004133607016E-01 5.62067578097220E-01 1.24599815275100E-01 3.85755553871006E-01 3.85755553871006E-01 9.44724174226364E-02 5.62067578097220E-01 2.68004133607016E-01 1.24599815275101E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.08570E-04 1.19773E-04 (free atoms) 8.39094282795482E-05 1.85724687410870E-21 -1.26994962530193E-05 6.35793923067742E-05 1.64745941780935E-22 9.80119569822715E-05 -1.01640611545348E-04 1.00126270598708E-05 1.73437391326480E-04 7.81415635497623E-06 -1.16545921464420E-05 1.72041976177517E-05 -1.01640611545348E-04 -1.00126270598709E-05 1.73437391326480E-04 7.81415635497623E-06 1.16545921464420E-05 1.72041976177517E-05 -1.76890197462072E-05 -6.81520408409934E-22 1.35600071527355E-04 -5.31682908319445E-06 9.68440207510455E-24 5.07963531080113E-05 1.85869958581923E-04 1.03159968053907E-04 -2.77533865310891E-04 -3.08569978540022E-04 2.20897915453369E-20 -9.79243326313000E-05 1.85869958581923E-04 -1.03159968053907E-04 -2.77533865310891E-04 Reduced forces (fred) -1.06618685800607E-03 -1.06618685800607E-03 3.83674046865200E-04 -8.07865265052906E-04 -8.07865265052906E-04 -2.96111305734867E-03 1.36494161464175E-03 1.21803115710251E-03 -5.23984766656814E-03 -1.84790915952429E-04 -1.37886950139100E-05 -5.19768972844266E-04 1.21803115710251E-03 1.36494161464175E-03 -5.23984766656814E-03 -1.37886950139101E-05 -1.84790915952429E-04 -5.19768972844266E-04 2.24763781271203E-04 2.24763781271203E-04 -4.09671589813978E-03 6.75577633049858E-05 6.75577633049858E-05 -1.53464688477788E-03 -1.60492998096639E-03 -3.11854653892978E-03 8.38478465007262E-03 3.92081393760104E-03 3.92081393760104E-03 2.95846577208071E-03 -3.11854653892978E-03 -1.60492998096639E-03 8.38478465007262E-03 Scale of Primitive Cell (acell) [bohr] 1.46725186767453E+01 1.46725186767453E+01 3.02117532239896E+01 Real space primitive translations (rprimd) [bohr] 1.27064011740614E+01 -7.33625933837263E+00 0.00000000000000E+00 1.27064011740614E+01 7.33625933837263E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117532239896E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63252544916671E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721958777836E+01 1.46721958777836E+01 3.02117532239896E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.03584375006261E-05 0.00000000000000E+00 -7.09322387781208E-08 0.00000000000000E+00 7.69928446175386E-06 0.00000000000000E+00 -7.09322387781208E-08 0.00000000000000E+00 5.69210199389330E-06 Total energy (etotal) [Ha]= -6.97162062133389E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.59323E-05 Relative =-5.15409E-07 --- Iteration: ( 77/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.717055935379 -6.972E+01 8.222E-05 3.938E-01 4.248E-02 4.267E-02 ETOT 2 -69.716325324751 7.306E-04 1.545E-06 7.862E-02 3.599E-02 7.645E-03 ETOT 3 -69.716198712056 1.266E-04 9.599E-06 7.392E-03 1.064E-02 3.002E-03 ETOT 4 -69.716196686672 2.025E-06 2.241E-06 4.621E-03 3.070E-03 1.538E-03 ETOT 5 -69.716193183058 3.504E-06 3.085E-07 5.418E-04 1.086E-03 4.520E-04 ETOT 6 -69.716193729201 -5.461E-07 2.087E-07 7.715E-05 4.398E-04 3.466E-04 ETOT 7 -69.716194420268 -6.911E-07 5.313E-08 9.271E-05 2.940E-04 2.749E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 2.940E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.43469027E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.10289418E-06 sigma(3 1)= 1.88323295E-07 sigma(3 3)= 3.70891463E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51437476 2 1.90945 1.58319665 3 1.90945 1.51810532 4 1.90945 1.52937229 5 1.90945 1.51810532 6 1.90945 1.52937229 7 1.90945 1.50293897 8 1.90945 1.52727360 9 1.41465 4.64191418 10 1.50737 2.68466682 11 1.41465 4.64191418 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431302237629028 Compensation charge over fine fft grid = 0.430717973926107 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09608 0.00000 0.00014 0.00006 0.00000 -0.00105 -0.00101 -4.09608 33.40408 0.00000 -0.00092 -0.00106 0.00000 0.00697 0.01370 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13591 0.00000 0.00000 0.00014 -0.00092 0.00000 0.12783 0.00000 0.00000 -1.13711 -0.00002 0.00006 -0.00106 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13632 0.00000 0.00000 -1.13591 0.00000 0.00000 8.85995 0.00000 0.00000 -0.00105 0.00697 0.00000 -1.13711 -0.00002 0.00000 8.87398 0.00017 -0.00101 0.01370 0.00000 -0.00002 -1.13632 0.00000 0.00017 8.86480 Atom # 11 0.65180 -1.87968 -0.00205 0.00217 0.00102 0.01458 -0.01548 -0.00724 -1.87968 5.49146 0.00554 -0.00590 -0.00277 -0.03965 0.04229 0.01984 -0.00205 0.00554 -0.37261 0.00056 0.00110 1.31068 -0.00290 -0.00588 0.00217 -0.00590 0.00056 -0.37075 0.00021 -0.00290 1.30069 -0.00131 0.00102 -0.00277 0.00110 0.00021 -0.37006 -0.00588 -0.00131 1.29710 0.01458 -0.03965 1.31068 -0.00290 -0.00588 -2.09487 0.01442 0.03015 -0.01548 0.04229 -0.00290 1.30069 -0.00131 0.01442 -2.04359 0.00752 -0.00724 0.01984 -0.00588 -0.00131 1.29710 0.03015 0.00752 -2.02566 Augmentation waves occupancies Rhoij: Atom # 1 1.46803 -0.01100 0.00000 0.10432 -0.04231 0.00000 -0.00045 -0.00039 -0.01100 0.00015 0.00000 0.00440 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 1.27471 0.00000 0.00000 0.00905 0.00000 0.00000 0.10432 0.00440 0.00000 0.84586 0.00760 0.00000 0.00364 0.00008 -0.04231 0.00004 0.00000 0.00760 1.11004 0.00000 0.00010 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00010 0.00000 0.00002 0.00000 -0.00039 0.00000 0.00000 0.00008 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00282 0.02960 0.01292 0.01667 0.01081 0.01109 -0.00911 -0.00420 0.02960 0.00249 0.02965 -0.02806 -0.01341 0.00144 -0.00128 -0.00061 0.01292 0.02965 1.84463 -0.04712 -0.00143 0.05438 -0.00622 -0.00991 0.01667 -0.02806 -0.04712 1.81905 0.09545 -0.00610 0.03455 0.00159 0.01081 -0.01341 -0.00143 0.09545 1.77061 -0.00998 0.00161 0.02765 0.01109 0.00144 0.05438 -0.00610 -0.00998 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00622 0.03455 0.00161 -0.00040 0.00113 0.00018 -0.00420 -0.00061 -0.00991 0.00159 0.02765 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14149116688899E+00 -5.89941544097415E-18 1.29719363225504E-01 8.51779833194295E+00 -1.68743528262927E-16 -5.47527923264557E-01 1.07099305031260E+01 -3.76377700668225E+00 5.71822091117372E-01 1.49222811832262E+01 -3.60789936783029E+00 -6.97442397200184E-01 1.07099305031260E+01 3.76377700668225E+00 5.71822091117372E-01 1.49222811832262E+01 3.60789936783029E+00 -6.97442397200184E-01 1.71424633803343E+01 -2.43174878330091E-16 2.24896557599005E-01 2.13666526210756E+01 -1.44566946397449E-16 -8.59233726567224E-01 1.05781430514349E+01 2.15740063076751E+00 3.75528051274648E+00 9.81949880084194E+00 2.20904737189540E-16 2.85579793543021E+00 1.05781430514349E+01 -2.15740063076751E+00 3.75528051274648E+00 Reduced coordinates (xred) 1.62978642511555E-01 1.62978642511555E-01 4.29393429730501E-03 3.35197916254413E-01 3.35197916254413E-01 -1.81241170938437E-02 6.77998591460306E-01 1.64929650786195E-01 1.89282958839164E-02 8.33141312847325E-01 3.41321233330123E-01 -2.30865443312915E-02 1.64929650786195E-01 6.77998591460306E-01 1.89282958839164E-02 3.41321233330123E-01 8.33141312847325E-01 -2.30865443312915E-02 6.74601320743517E-01 6.74601320743517E-01 7.44446332458050E-03 8.40834351414226E-01 8.40834351414226E-01 -2.84421159352625E-02 2.69232128762739E-01 5.63323743189510E-01 1.24306251501187E-01 3.86423276113667E-01 3.86423276113667E-01 9.45318292982934E-02 5.63323743189510E-01 2.69232128762739E-01 1.24306251501187E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74893E-04 1.30766E-04 (free atoms) 5.87979446205706E-07 1.59772249831834E-21 -1.05573950789201E-04 -2.40279899264409E-04 -8.78510398039757E-21 -2.74893441688312E-04 5.59725253690013E-05 4.67751897034795E-06 8.84495211189390E-05 2.53083691497424E-04 -5.58354107077277E-05 8.86204429658366E-05 5.59725253690013E-05 -4.67751897034794E-06 8.84495211189390E-05 2.53083691497424E-04 5.58354107077277E-05 8.86204429658366E-05 -1.07321790541638E-04 -1.81465614180198E-21 -2.20537610139408E-04 -9.29173777813538E-05 8.78350528890361E-21 4.70379836786149E-05 1.94696275842663E-05 -2.40394971427592E-04 6.36813747139854E-05 -2.17120600760188E-04 2.53939456755874E-21 7.24643413407834E-05 1.94696275842663E-05 2.40394971427592E-04 6.36813747139854E-05 Reduced forces (fred) -7.47064659898785E-06 -7.47064659898787E-06 3.18937941788516E-03 3.05290639635183E-03 3.05290639635183E-03 8.30450578460307E-03 -6.76852544036521E-04 -7.45479338423196E-04 -2.67205196044817E-03 -3.62518462930200E-03 -2.80598853957460E-03 -2.67721549384336E-03 -7.45479338423196E-04 -6.76852544036521E-04 -2.67205196044817E-03 -2.80598853957460E-03 -3.62518462930200E-03 -2.67721549384336E-03 1.36359047017892E-03 1.36359047017892E-03 6.66242107442433E-03 1.18057339723112E-03 1.18057339723112E-03 -1.42101319389800E-03 -2.01086597771713E-03 1.51611838735638E-03 -1.92380851807805E-03 2.75865302453418E-03 2.75865302453418E-03 -2.18914113827537E-03 1.51611838735638E-03 -2.01086597771713E-03 -1.92380851807805E-03 Scale of Primitive Cell (acell) [bohr] 1.46716228884840E+01 1.46716228884840E+01 3.02099087326322E+01 Real space primitive translations (rprimd) [bohr] 1.27056254214271E+01 -7.33581144424199E+00 0.00000000000000E+00 1.27056254214271E+01 7.33581144424199E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02099087326322E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63149387941621E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713001092298E+01 1.46713001092298E+01 3.02099087326322E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.43469027431657E-06 0.00000000000000E+00 1.88323294637444E-07 0.00000000000000E+00 6.10289417671382E-06 0.00000000000000E+00 1.88323294637444E-07 0.00000000000000E+00 3.70891463412501E-06 Total energy (etotal) [Ha]= -6.97161944202680E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.17931E-05 Relative = 1.69158E-07 --- Iteration: ( 78/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716296033499 -6.972E+01 5.590E-06 4.132E-02 1.109E-02 1.107E-02 ETOT 2 -69.716223840331 7.219E-05 9.622E-07 1.097E-02 9.478E-03 2.554E-03 ETOT 3 -69.716203743890 2.010E-05 1.058E-06 4.313E-04 2.585E-03 1.313E-03 ETOT 4 -69.716205277698 -1.534E-06 1.310E-07 5.499E-04 1.091E-03 8.187E-04 ETOT 5 -69.716204534151 7.435E-07 2.453E-08 8.570E-05 3.802E-04 4.385E-04 ETOT 6 -69.716204605430 -7.128E-08 4.493E-08 7.567E-06 1.696E-04 3.185E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.696E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10392016E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.24640336E-06 sigma(3 1)= 1.01124334E-07 sigma(3 3)= -2.57263492E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51611248 2 1.90945 1.58148598 3 1.90945 1.51734377 4 1.90945 1.52865425 5 1.90945 1.51734377 6 1.90945 1.52865425 7 1.90945 1.50464507 8 1.90945 1.52712036 9 1.41465 4.64297574 10 1.50737 2.68308999 11 1.41465 4.64297574 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431178836819443 Compensation charge over fine fft grid = 0.430963707125647 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09549 0.00000 0.00014 0.00006 0.00000 -0.00101 -0.00104 -4.09549 33.39669 0.00000 -0.00089 -0.00108 0.00000 0.00660 0.01398 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13578 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13698 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13618 0.00000 0.00000 -1.13578 0.00000 0.00000 8.85799 0.00000 0.00000 -0.00101 0.00660 0.00000 -1.13698 -0.00002 0.00000 8.87199 0.00018 -0.00104 0.01398 0.00000 -0.00002 -1.13618 0.00000 0.00018 8.86282 Atom # 11 0.65173 -1.87946 -0.00205 0.00217 0.00101 0.01458 -0.01548 -0.00721 -1.87946 5.49075 0.00554 -0.00590 -0.00275 -0.03965 0.04229 0.01974 -0.00205 0.00554 -0.37249 0.00056 0.00109 1.31001 -0.00293 -0.00587 0.00217 -0.00590 0.00056 -0.37062 0.00021 -0.00293 1.30002 -0.00131 0.00101 -0.00275 0.00109 0.00021 -0.36994 -0.00587 -0.00131 1.29645 0.01458 -0.03965 1.31001 -0.00293 -0.00587 -2.09134 0.01456 0.03012 -0.01548 0.04229 -0.00293 1.30002 -0.00131 0.01456 -2.04002 0.00754 -0.00721 0.01974 -0.00587 -0.00131 1.29645 0.03012 0.00754 -2.02224 Augmentation waves occupancies Rhoij: Atom # 1 1.46797 -0.01096 0.00000 0.10546 -0.04407 0.00000 -0.00044 -0.00041 -0.01096 0.00015 0.00000 0.00464 -0.00032 0.00000 0.00003 0.00000 0.00000 0.00000 1.27491 0.00000 0.00000 0.00905 0.00000 0.00000 0.10546 0.00464 0.00000 0.84632 0.00727 0.00000 0.00364 0.00008 -0.04407 -0.00032 0.00000 0.00727 1.11039 0.00000 0.00009 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00008 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02958 0.01297 0.01674 0.01068 0.01110 -0.00911 -0.00417 0.02958 0.00249 0.02966 -0.02811 -0.01329 0.00144 -0.00128 -0.00060 0.01297 0.02966 1.84468 -0.04721 -0.00117 0.05435 -0.00627 -0.00988 0.01674 -0.02811 -0.04721 1.81961 0.09526 -0.00616 0.03453 0.00157 0.01068 -0.01329 -0.00117 0.09526 1.76999 -0.00995 0.00159 0.02761 0.01110 0.00144 0.05435 -0.00616 -0.00995 0.00203 -0.00040 -0.00052 -0.00911 -0.00128 -0.00627 0.03453 0.00159 -0.00040 0.00113 0.00018 -0.00417 -0.00060 -0.00988 0.00157 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14563643497575E+00 -2.20966044532509E-15 1.26821878424299E-01 8.52154484863994E+00 -5.66483996355414E-17 -5.51960999286247E-01 1.07111631731313E+01 -3.76417387425432E+00 5.72926649069213E-01 1.49246526338433E+01 -3.60833772550164E+00 -6.92911606546249E-01 1.07111631731312E+01 3.76417387425431E+00 5.72926649069214E-01 1.49246526338433E+01 3.60833772550163E+00 -6.92911606546249E-01 1.71458395243886E+01 2.66957986896964E-16 2.20039510817434E-01 2.13703949735790E+01 -2.37047683111625E-16 -8.62910053181559E-01 1.05703517082619E+01 2.15724328446271E+00 3.75796168392982E+00 9.81526912888505E+00 -6.27875294302349E-15 2.85519229028832E+00 1.05703517082619E+01 -2.15724328446271E+00 3.75796168392980E+00 Reduced coordinates (xred) 1.63138827405993E-01 1.63138827405993E-01 4.19794684659087E-03 3.35339303409714E-01 3.35339303409714E-01 -1.82705300156703E-02 6.78061920742473E-01 1.64948134590132E-01 1.89645166092032E-02 8.33249485105909E-01 3.41378521144328E-01 -2.29361536811121E-02 1.64948134590132E-01 6.78061920742471E-01 1.89645166092032E-02 3.41378521144329E-01 8.33249485105909E-01 -2.29361536811121E-02 6.74722011631596E-01 6.74722011631596E-01 7.28355534579795E-03 8.40966455181444E-01 8.40966455181444E-01 -2.85632935078102E-02 2.68931392853674E-01 5.62996254446087E-01 1.24392759330395E-01 3.86249860902217E-01 3.86249860902217E-01 9.45100768128181E-02 5.62996254446087E-01 2.68931392853674E-01 1.24392759330395E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.18459E-04 1.30063E-04 (free atoms) 3.39238378894775E-05 -1.06300635341368E-21 -7.73410549921501E-05 -1.39711598813334E-04 -7.56908634241370E-21 -2.72391140774516E-04 1.12584745124152E-04 2.04097910828436E-05 -1.24282558654511E-04 1.69847466514013E-04 -3.47046115894531E-05 9.94212832887593E-05 1.12584745124152E-04 -2.04097910828436E-05 -1.24282558654511E-04 1.69847466514013E-04 3.47046115894530E-05 9.94212832887593E-05 -6.36188516991070E-05 7.15117574248734E-22 -1.29788972630736E-04 -6.80332502186874E-05 2.46716743213192E-21 1.84056587321305E-06 -1.69449536171707E-04 -1.06155358717362E-04 3.18458643424028E-04 1.14745119087349E-05 -2.46439461083910E-23 -1.09514133592364E-04 -1.69449536171707E-04 1.06155358717362E-04 3.18458643424028E-04 Reduced forces (fred) -4.31031351043236E-04 -4.31031351043236E-04 2.33650835321723E-03 1.77515525776054E-03 1.77515525776054E-03 8.22905991942604E-03 -1.28076032015336E-03 -1.58021047895388E-03 3.75463247152433E-03 -2.41264828902905E-03 -1.90346613182863E-03 -3.00356206564988E-03 -1.58021047895388E-03 -1.28076032015336E-03 3.75463247152433E-03 -1.90346613182863E-03 -2.41264828902905E-03 -3.00356206564988E-03 8.08331878280525E-04 8.08331878280525E-04 3.92098373545559E-03 8.64420583931609E-04 8.64420583931609E-04 -5.56043299104901E-05 1.37425142470471E-03 2.93175090602777E-03 -9.62078007068809E-03 -1.45793479696996E-04 -1.45793479696996E-04 3.30847165143890E-03 2.93175090602777E-03 1.37425142470471E-03 -9.62078007068809E-03 Scale of Primitive Cell (acell) [bohr] 1.46718875065920E+01 1.46718875065920E+01 3.02104536000237E+01 Real space primitive translations (rprimd) [bohr] 1.27058545807087E+01 -7.33594375329600E+00 0.00000000000000E+00 1.27058545807087E+01 7.33594375329600E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02104536000237E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63179859460915E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46715647215162E+01 1.46715647215162E+01 3.02104536000237E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.10392016062854E-06 0.00000000000000E+00 1.01124333705977E-07 0.00000000000000E+00 -1.24640335983357E-06 0.00000000000000E+00 1.01124333705977E-07 0.00000000000000E+00 -2.57263491685610E-06 Total energy (etotal) [Ha]= -6.97162046054300E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01852E-05 Relative =-1.46095E-07 --- Iteration: ( 79/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716348109843 -6.972E+01 1.399E-05 6.881E-02 1.763E-02 1.746E-02 ETOT 2 -69.716220219829 1.279E-04 2.560E-07 1.464E-02 1.482E-02 3.097E-03 ETOT 3 -69.716196069413 2.415E-05 1.735E-06 1.219E-03 4.421E-03 1.323E-03 ETOT 4 -69.716196217098 -1.477E-07 2.625E-07 8.712E-04 1.283E-03 7.722E-04 ETOT 5 -69.716195453019 7.641E-07 4.838E-08 1.138E-04 4.577E-04 3.943E-04 ETOT 6 -69.716195519047 -6.603E-08 4.466E-08 1.368E-05 1.944E-04 3.646E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.944E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.82894662E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.65464407E-06 sigma(3 1)= 2.43785674E-07 sigma(3 3)= 1.56027733E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51555785 2 1.90945 1.58467939 3 1.90945 1.51727493 4 1.90945 1.52905958 5 1.90945 1.51727493 6 1.90945 1.52905958 7 1.90945 1.50317606 8 1.90945 1.52565630 9 1.41465 4.64235545 10 1.50737 2.68646021 11 1.41465 4.64235545 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431124277482032 Compensation charge over fine fft grid = 0.430942812209095 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09586 0.00000 0.00014 0.00006 0.00000 -0.00104 -0.00103 -4.09586 33.40132 0.00000 -0.00092 -0.00107 0.00000 0.00691 0.01389 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00092 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00107 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85920 0.00000 0.00000 -0.00104 0.00691 0.00000 -1.13706 -0.00002 0.00000 8.87322 0.00016 -0.00103 0.01389 0.00000 -0.00002 -1.13626 0.00000 0.00016 8.86404 Atom # 11 0.65177 -1.87959 -0.00205 0.00217 0.00102 0.01457 -0.01545 -0.00728 -1.87959 5.49117 0.00553 -0.00590 -0.00278 -0.03962 0.04222 0.01993 -0.00205 0.00553 -0.37256 0.00056 0.00110 1.31039 -0.00289 -0.00588 0.00217 -0.00590 0.00056 -0.37070 0.00021 -0.00289 1.30042 -0.00130 0.00102 -0.00278 0.00110 0.00021 -0.37001 -0.00588 -0.00130 1.29682 0.01457 -0.03962 1.31039 -0.00289 -0.00588 -2.09333 0.01439 0.03018 -0.01545 0.04222 -0.00289 1.30042 -0.00130 0.01439 -2.04216 0.00748 -0.00728 0.01993 -0.00588 -0.00130 1.29682 0.03018 0.00748 -2.02417 Augmentation waves occupancies Rhoij: Atom # 1 1.46874 -0.01096 0.00000 0.10535 -0.04386 0.00000 -0.00045 -0.00040 -0.01096 0.00015 0.00000 0.00456 -0.00021 0.00000 0.00003 0.00000 0.00000 0.00000 1.27475 0.00000 0.00000 0.00904 0.00000 0.00000 0.10535 0.00456 0.00000 0.84578 0.00775 0.00000 0.00364 0.00009 -0.04386 -0.00021 0.00000 0.00775 1.11017 0.00000 0.00010 0.00793 0.00000 0.00000 0.00904 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00010 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00277 0.02958 0.01293 0.01666 0.01090 0.01109 -0.00910 -0.00421 0.02958 0.00249 0.02963 -0.02806 -0.01343 0.00144 -0.00128 -0.00061 0.01293 0.02963 1.84462 -0.04707 -0.00143 0.05434 -0.00621 -0.00993 0.01666 -0.02806 -0.04707 1.81868 0.09549 -0.00610 0.03452 0.00161 0.01090 -0.01343 -0.00143 0.09549 1.77099 -0.01000 0.00163 0.02764 0.01109 0.00144 0.05434 -0.00610 -0.01000 0.00203 -0.00040 -0.00053 -0.00910 -0.00128 -0.00621 0.03452 0.00163 -0.00040 0.00113 0.00018 -0.00421 -0.00061 -0.00993 0.00161 0.02764 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14009350325410E+00 -5.88691252157449E-17 1.31001466440328E-01 8.51640898278650E+00 -1.35219148409460E-16 -5.45343489198847E-01 1.07098658735976E+01 -3.76421807830467E+00 5.70539014972350E-01 1.49212245939782E+01 -3.60866815639607E+00 -7.01167522865928E-01 1.07098658735976E+01 3.76421807830467E+00 5.70539014972350E-01 1.49212245939782E+01 3.60866815639607E+00 -7.01167522865928E-01 1.71384234981119E+01 2.34601353736400E-17 2.26950451695851E-01 2.13625851703672E+01 -3.46249487763948E-17 -8.53896854087853E-01 1.05830217024843E+01 2.15710590000826E+00 3.75472200118569E+00 9.82202024861700E+00 1.32017279011479E-16 2.85601576872784E+00 1.05830217024843E+01 -2.15710590000826E+00 3.75472200118569E+00 Reduced coordinates (xred) 1.62924688616595E-01 1.62924688616595E-01 4.33640201156209E-03 3.35145397214208E-01 3.35145397214208E-01 -1.80519246678155E-02 6.78030471857228E-01 1.64898105098775E-01 1.88859453212893E-02 8.33157491509771E-01 3.41229448708555E-01 -2.32100016833232E-02 1.64898105098775E-01 6.78030471857228E-01 1.88859453212893E-02 3.41229448708555E-01 8.33157491509771E-01 -2.32100016833232E-02 6.74446678466196E-01 6.74446678466196E-01 7.51249907349014E-03 8.40679693391440E-01 8.40679693391440E-01 -2.82656380600119E-02 2.69445938062665E-01 5.63499266747166E-01 1.24288563183486E-01 3.86524987740983E-01 3.86524987740983E-01 9.45396479985649E-02 5.63499266747166E-01 2.69445938062665E-01 1.24288563183486E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.64630E-04 1.41743E-04 (free atoms) -1.26169063196924E-05 2.36707718206921E-21 -1.11772562940291E-04 -2.97606411279430E-04 -8.44909893700061E-21 -3.64630352276290E-04 2.01398650241221E-05 4.51873145508620E-05 3.64968944958855E-05 2.46052577907652E-04 -5.31111447717745E-05 1.39498385237188E-04 2.01398650241221E-05 -4.51873145508620E-05 3.64968944958855E-05 2.46052577907652E-04 5.31111447717745E-05 1.39498385237188E-04 -1.08084533398739E-04 6.00127351527832E-21 -2.62228672595372E-04 -1.17884561506514E-04 -2.47108580037545E-21 -3.54183725581688E-05 1.82711277260231E-05 -2.19519945619500E-04 1.20157843090678E-04 -3.27347288112184E-05 2.37094085890229E-21 1.81743714722619E-04 1.82711277260231E-05 2.19519945619500E-04 1.20157843090678E-04 Reduced forces (fred) 1.60304654650123E-04 1.60304654650123E-04 3.37661720798284E-03 3.78125126500699E-03 3.78125126500699E-03 1.10153788162367E-02 7.55955519772487E-05 -5.87371422477759E-04 -1.10256076044865E-03 -3.51584261979840E-03 -2.73662094422056E-03 -4.21420638202002E-03 -5.87371422477760E-04 7.55955519772488E-05 -1.10256076044865E-03 -2.73662094422056E-03 -3.51584261979840E-03 -4.21420638202002E-03 1.37327276278984E-03 1.37327276278984E-03 7.92185331551394E-03 1.49778744821050E-03 1.49778744821050E-03 1.06997892069942E-03 -1.84249118395093E-03 1.37820196027381E-03 -3.62993412677516E-03 4.15912527539140E-04 4.15912527539139E-04 -5.49042572194529E-03 1.37820196027381E-03 -1.84249118395093E-03 -3.62993412677516E-03 Scale of Primitive Cell (acell) [bohr] 1.46715285261926E+01 1.46715285261926E+01 3.02097144340033E+01 Real space primitive translations (rprimd) [bohr] 1.27055437036828E+01 -7.33576426309628E+00 0.00000000000000E+00 1.27055437036828E+01 7.33576426309628E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02097144340033E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63138522124265E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46712057490144E+01 1.46712057490144E+01 3.02097144340033E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.82894661823191E-06 0.00000000000000E+00 2.43785674319830E-07 0.00000000000000E+00 3.65464407453611E-06 0.00000000000000E+00 2.43785674319830E-07 0.00000000000000E+00 1.56027733239856E-06 Total energy (etotal) [Ha]= -6.97161955190466E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.08638E-06 Relative = 1.30334E-07 --- Iteration: ( 80/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716313437429 -6.972E+01 1.084E-05 6.452E-02 1.544E-02 1.546E-02 ETOT 2 -69.716216417691 9.702E-05 3.604E-07 1.911E-02 1.334E-02 3.070E-03 ETOT 3 -69.716184698260 3.172E-05 1.797E-06 7.971E-04 4.176E-03 1.106E-03 ETOT 4 -69.716187389579 -2.691E-06 1.701E-07 9.462E-04 1.308E-03 7.214E-04 ETOT 5 -69.716186336157 1.053E-06 6.486E-08 1.576E-04 4.824E-04 4.069E-04 ETOT 6 -69.716186428073 -9.192E-08 1.187E-07 9.724E-06 2.200E-04 3.937E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.200E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.51815845E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.56742404E-06 sigma(3 1)= 4.02368754E-07 sigma(3 3)= 7.95134542E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51732994 2 1.90945 1.58454161 3 1.90945 1.51727365 4 1.90945 1.52977114 5 1.90945 1.51727365 6 1.90945 1.52977114 7 1.90945 1.50248496 8 1.90945 1.52805007 9 1.41465 4.64103883 10 1.50737 2.69060808 11 1.41465 4.64103883 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430940719223123 Compensation charge over fine fft grid = 0.430761370767640 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00015 0.00006 0.00000 -0.00106 -0.00102 -4.09573 33.39963 0.00000 -0.00094 -0.00106 0.00000 0.00712 0.01379 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00015 -0.00094 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00106 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85875 0.00000 0.00000 -0.00106 0.00712 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00014 -0.00102 0.01379 0.00000 -0.00002 -1.13623 0.00000 0.00014 8.86361 Atom # 11 0.65174 -1.87950 -0.00205 0.00216 0.00103 0.01456 -0.01540 -0.00736 -1.87950 5.49086 0.00553 -0.00588 -0.00281 -0.03960 0.04209 0.02016 -0.00205 0.00553 -0.37250 0.00055 0.00110 1.31007 -0.00287 -0.00589 0.00216 -0.00588 0.00055 -0.37065 0.00021 -0.00287 1.30014 -0.00128 0.00103 -0.00281 0.00110 0.00021 -0.36995 -0.00589 -0.00128 1.29652 0.01456 -0.03960 1.31007 -0.00287 -0.00589 -2.09165 0.01428 0.03024 -0.01540 0.04209 -0.00287 1.30014 -0.00128 0.01428 -2.04067 0.00741 -0.00736 0.02016 -0.00589 -0.00128 1.29652 0.03024 0.00741 -2.02257 Augmentation waves occupancies Rhoij: Atom # 1 1.46929 -0.01094 0.00000 0.10552 -0.04397 0.00000 -0.00046 -0.00039 -0.01094 0.00015 0.00000 0.00454 -0.00017 0.00000 0.00003 0.00000 0.00000 0.00000 1.27467 0.00000 0.00000 0.00904 0.00000 0.00000 0.10552 0.00454 0.00000 0.84525 0.00819 0.00000 0.00365 0.00009 -0.04397 -0.00017 0.00000 0.00819 1.11005 0.00000 0.00011 0.00793 0.00000 0.00000 0.00904 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00365 0.00011 0.00000 0.00002 0.00000 -0.00039 0.00000 0.00000 0.00009 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02955 0.01292 0.01667 0.01104 0.01108 -0.00907 -0.00426 0.02955 0.00249 0.02962 -0.02798 -0.01358 0.00144 -0.00128 -0.00062 0.01292 0.02962 1.84446 -0.04704 -0.00154 0.05430 -0.00617 -0.00997 0.01667 -0.02798 -0.04704 1.81746 0.09567 -0.00606 0.03449 0.00165 0.01104 -0.01358 -0.00154 0.09567 1.77174 -0.01004 0.00167 0.02765 0.01108 0.00144 0.05430 -0.00606 -0.01004 0.00203 -0.00040 -0.00053 -0.00907 -0.00128 -0.00617 0.03449 0.00167 -0.00040 0.00113 0.00018 -0.00426 -0.00062 -0.00997 0.00165 0.02765 -0.00053 0.00018 0.00071 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.13506067200498E+00 7.15156297316329E-17 1.34676108937143E-01 8.51127538687090E+00 -5.17896085251338E-17 -5.39848583195388E-01 1.07088304966409E+01 -3.76437951018538E+00 5.66591172175324E-01 1.49188963763850E+01 -3.60893749998135E+00 -7.07900834437959E-01 1.07088304966409E+01 3.76437951018538E+00 5.66591172175324E-01 1.49188963763850E+01 3.60893749998135E+00 -7.07900834437959E-01 1.71314797543466E+01 -2.45077041315865E-16 2.33846074627575E-01 2.13547096130717E+01 -4.12047247777433E-16 -8.46135678109506E-01 1.05945219140227E+01 2.15679672866033E+00 3.75282075779023E+00 9.82812771306571E+00 -1.19035250084707E-16 2.85717724691107E+00 1.05945219140227E+01 -2.15679672866033E+00 3.75282075779023E+00 Reduced coordinates (xred) 1.62729809704488E-01 1.62729809704488E-01 4.45812684126581E-03 3.34949915831931E-01 3.34949915831931E-01 -1.78703815989068E-02 6.78013969301984E-01 1.64849575929157E-01 1.87556303239946E-02 8.33100495450698E-01 3.41126129452948E-01 -2.34333449033287E-02 1.64849575929157E-01 6.78013969301984E-01 1.87556303239946E-02 3.41126129452948E-01 8.33100495450698E-01 -2.34333449033287E-02 6.74186586730149E-01 6.74186586730149E-01 7.74090869011083E-03 8.40386177440246E-01 8.40386177440246E-01 -2.80092750503597E-02 2.69924848399877E-01 5.63941772542833E-01 1.24228054127795E-01 3.86772886629283E-01 3.86772886629283E-01 9.45799420196586E-02 5.63941772542833E-01 2.69924848399877E-01 1.24228054127795E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.93726E-04 1.75388E-04 (free atoms) -2.02902135231710E-05 3.69345314552275E-22 -1.39622925270375E-04 -2.79264004821213E-04 -6.46653786744807E-21 -3.73191908931447E-04 3.01077119952360E-05 1.59779312426967E-04 1.61799583771721E-04 2.54629722286625E-04 -6.59855100531995E-05 1.33337414988594E-04 3.01077119952360E-05 -1.59779312426967E-04 1.61799583771721E-04 2.54629722286625E-04 6.59855100531994E-05 1.33337414988594E-04 -1.03365243202706E-04 -4.38420099351503E-22 -3.93725797750260E-04 -1.08139793657799E-04 -6.15645650676421E-21 -9.14948815968023E-05 -1.31680687830684E-04 -2.33993486209723E-04 2.68418319475334E-05 2.04945762302535E-04 1.90971441259193E-21 3.54077852133188E-04 -1.31680687830684E-04 2.33993486209723E-04 2.68418319475334E-05 Reduced forces (fred) 2.57793160695664E-04 2.57793160695664E-04 4.21788633732470E-03 3.54813173302371E-03 3.54813173302371E-03 1.12738008520729E-02 7.89553101744765E-04 -1.55460786350990E-03 -4.88782377574470E-03 -3.71919058590070E-03 -2.75110119692031E-03 -4.02800657446125E-03 -1.55460786350990E-03 7.89553101744765E-04 -4.88782377574470E-03 -2.75110119692031E-03 -3.71919058590070E-03 -4.02800657446125E-03 1.31328597014869E-03 1.31328597014869E-03 1.18941116565723E-02 1.37394804506050E-03 1.37394804506050E-03 2.76398027240141E-03 -4.34454714021794E-05 3.38952960005713E-03 -8.10868244029611E-04 -2.60389649299737E-03 -2.60389649299737E-03 -1.06963819299002E-02 3.38952960005713E-03 -4.34454714021794E-05 -8.10868244029611E-04 Scale of Primitive Cell (acell) [bohr] 1.46712420378335E+01 1.46712420378335E+01 3.02091245342189E+01 Real space primitive translations (rprimd) [bohr] 1.27052956047639E+01 -7.33562101891677E+00 0.00000000000000E+00 1.27052956047639E+01 7.33562101891677E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02091245342189E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63105533847578E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46709192669582E+01 1.46709192669582E+01 3.02091245342189E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.51815844842467E-06 0.00000000000000E+00 4.02368754147685E-07 0.00000000000000E+00 2.56742404085548E-06 0.00000000000000E+00 4.02368754147685E-07 0.00000000000000E+00 7.95134542356824E-07 Total energy (etotal) [Ha]= -6.97161864280729E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.09097E-06 Relative = 1.30400E-07 --- Iteration: ( 81/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716523725377 -6.972E+01 3.480E-05 1.491E-01 2.715E-02 2.729E-02 ETOT 2 -69.716235491623 2.882E-04 1.858E-06 1.844E-02 2.149E-02 5.791E-03 ETOT 3 -69.716202532276 3.296E-05 2.879E-06 2.827E-03 5.620E-03 2.182E-03 ETOT 4 -69.716201663380 8.689E-07 4.312E-07 1.435E-03 1.903E-03 9.857E-04 ETOT 5 -69.716200757413 9.060E-07 8.199E-08 1.415E-04 5.645E-04 4.211E-04 ETOT 6 -69.716201153349 -3.959E-07 1.680E-07 2.014E-05 2.295E-04 3.749E-04 ETOT 7 -69.716201459425 -3.061E-07 1.497E-08 1.388E-05 1.115E-04 3.611E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 1.115E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.07001784E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.34425198E-06 sigma(3 1)= 1.14514960E-07 sigma(3 3)= -2.74359927E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51585415 2 1.90945 1.58282081 3 1.90945 1.51750348 4 1.90945 1.52836146 5 1.90945 1.51750348 6 1.90945 1.52836146 7 1.90945 1.50415744 8 1.90945 1.52714863 9 1.41465 4.64503382 10 1.50737 2.68223272 11 1.41465 4.64503382 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430992594739430 Compensation charge over fine fft grid = 0.430714091031741 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09549 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00106 -4.09549 33.39658 0.00000 -0.00089 -0.00109 0.00000 0.00658 0.01412 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13578 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13698 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13618 0.00000 0.00000 -1.13578 0.00000 0.00000 8.85797 0.00000 0.00000 -0.00100 0.00658 0.00000 -1.13698 -0.00002 0.00000 8.87197 0.00017 -0.00106 0.01412 0.00000 -0.00002 -1.13618 0.00000 0.00017 8.86279 Atom # 11 0.65173 -1.87947 -0.00205 0.00217 0.00102 0.01458 -0.01547 -0.00724 -1.87947 5.49078 0.00554 -0.00590 -0.00277 -0.03965 0.04228 0.01983 -0.00205 0.00554 -0.37249 0.00056 0.00110 1.31004 -0.00291 -0.00588 0.00217 -0.00590 0.00056 -0.37063 0.00021 -0.00291 1.30005 -0.00131 0.00102 -0.00277 0.00110 0.00021 -0.36994 -0.00588 -0.00131 1.29647 0.01458 -0.03965 1.31004 -0.00291 -0.00588 -2.09150 0.01450 0.03015 -0.01547 0.04228 -0.00291 1.30005 -0.00131 0.01450 -2.04020 0.00753 -0.00724 0.01983 -0.00588 -0.00131 1.29647 0.03015 0.00753 -2.02234 Augmentation waves occupancies Rhoij: Atom # 1 1.46830 -0.01094 0.00000 0.10671 -0.04584 0.00000 -0.00044 -0.00042 -0.01094 0.00016 0.00000 0.00484 -0.00062 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27485 0.00000 0.00000 0.00905 0.00000 0.00000 0.10671 0.00484 0.00000 0.84604 0.00745 0.00000 0.00364 0.00008 -0.04584 -0.00062 0.00000 0.00745 1.11043 0.00000 0.00010 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00010 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00008 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00277 0.02959 0.01303 0.01667 0.01073 0.01110 -0.00911 -0.00419 0.02959 0.00249 0.02966 -0.02808 -0.01332 0.00144 -0.00128 -0.00061 0.01303 0.02966 1.84485 -0.04721 -0.00131 0.05436 -0.00625 -0.00990 0.01667 -0.02808 -0.04721 1.81939 0.09535 -0.00614 0.03454 0.00158 0.01073 -0.01332 -0.00131 0.09535 1.77035 -0.00997 0.00160 0.02763 0.01110 0.00144 0.05436 -0.00614 -0.00997 0.00203 -0.00040 -0.00053 -0.00911 -0.00128 -0.00625 0.03454 0.00160 -0.00040 0.00113 0.00018 -0.00419 -0.00061 -0.00990 0.00158 0.02763 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14388467157315E+00 1.01643720484374E-16 1.28264238019337E-01 8.51974034431818E+00 -2.39072617842021E-17 -5.49754061999792E-01 1.07108533889111E+01 -3.76424839220007E+00 5.72800061412766E-01 1.49234427527553E+01 -3.60867033555942E+00 -6.96141428127756E-01 1.07108533889111E+01 3.76424839220007E+00 5.72800061412766E-01 1.49234427527553E+01 3.60867033555942E+00 -6.96141428127756E-01 1.71432357458383E+01 4.24721568657911E-16 2.21164922093490E-01 2.13680108480435E+01 3.31909530359531E-16 -8.59794213404318E-01 1.05744095596185E+01 2.15704479093774E+00 3.75698569615346E+00 9.81750366555878E+00 2.20982318366605E-16 2.85588275596609E+00 1.05744095596185E+01 -2.15704479093774E+00 3.75698569615346E+00 Reduced coordinates (xred) 1.63071399567578E-01 1.63071399567578E-01 4.24572981969188E-03 3.35271391945591E-01 3.35271391945591E-01 -1.81976461293706E-02 6.78061077149585E-01 1.64932389668974E-01 1.89605016878897E-02 8.33232246300431E-01 3.41311395202302E-01 -2.30432774229659E-02 1.64932389668974E-01 6.78061077149585E-01 1.89605016878897E-02 3.41311395202302E-01 8.33232246300431E-01 -2.30432774229659E-02 6.74625784199130E-01 6.74625784199130E-01 7.32087539989595E-03 8.40880408392935E-01 8.40880408392935E-01 -2.84604187965386E-02 2.69107093651066E-01 5.63147615712327E-01 1.24361602646482E-01 3.86341365623655E-01 3.86341365623655E-01 9.45338058822061E-02 5.63147615712327E-01 2.69107093651066E-01 1.24361602646482E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.61129E-04 1.38597E-04 (free atoms) 1.23184725293736E-05 5.54423052019099E-22 -9.59110783051635E-05 -1.33458709793607E-04 -4.50459942863967E-21 -2.75223264677997E-04 1.20792803089845E-04 5.23741729179631E-05 -1.13690328702775E-04 1.69776942237149E-04 -3.24085392184307E-05 1.24291241291066E-04 1.20792803089845E-04 -5.23741729179631E-05 -1.13690328702775E-04 1.69776942237149E-04 3.24085392184307E-05 1.24291241291066E-04 -8.14376754836845E-05 3.19450966740208E-21 -1.52813247435733E-04 -7.88281464461808E-05 8.19815443244327E-22 -5.92850844890724E-06 -1.33100073516641E-04 -1.71585449007857E-05 3.61128696422462E-04 -3.35332844266089E-05 5.72566888334442E-22 -2.13583119153706E-04 -1.33100073516641E-04 1.71585449007857E-05 3.61128696422462E-04 Reduced forces (fred) -1.56515273760535E-04 -1.56515273760535E-04 2.89749039596625E-03 1.69569128390436E-03 1.69569128390436E-03 8.31454280613630E-03 -1.15055116791107E-03 -1.91897203779939E-03 3.43460464996985E-03 -2.39488622131489E-03 -1.91939617516096E-03 -3.75486006734009E-03 -1.91897203779939E-03 -1.15055116791107E-03 3.43460464996985E-03 -1.91939617516096E-03 -2.39488622131489E-03 -3.75486006734009E-03 1.03472569690413E-03 1.03472569690413E-03 4.61651484526801E-03 1.00156970692915E-03 1.00156970692915E-03 1.79101273770047E-04 1.56526158895586E-03 1.81700750233443E-03 -1.09097608751998E-02 4.26065096918917E-04 4.26065096918917E-04 6.45238326399944E-03 1.81700750233443E-03 1.56526158895586E-03 -1.09097608751998E-02 Scale of Primitive Cell (acell) [bohr] 1.46717518783913E+01 1.46717518783913E+01 3.02101743319704E+01 Real space primitive translations (rprimd) [bohr] 1.27057371266869E+01 -7.33587593919567E+00 0.00000000000000E+00 1.27057371266869E+01 7.33587593919567E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02101743319704E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63164241354889E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714290962994E+01 1.46714290962994E+01 3.02101743319704E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.07001784015714E-06 0.00000000000000E+00 1.14514959779133E-07 0.00000000000000E+00 -1.34425197834422E-06 0.00000000000000E+00 1.14514959779133E-07 0.00000000000000E+00 -2.74359927100481E-06 Total energy (etotal) [Ha]= -6.97162014594252E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.50314E-05 Relative =-2.15608E-07 --- Iteration: ( 82/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -70.121335429678 -7.012E+01 2.087E+02 2.064E+02 9.116E-01 9.115E-01 ETOT 2 -69.772338890859 3.490E-01 1.419E-01 4.882E+01 8.907E-01 1.720E-01 ETOT 3 -69.700527430818 7.181E-02 7.791E-03 5.053E+00 2.259E-01 7.311E-02 ETOT 4 -69.694522970398 6.004E-03 1.247E-03 2.569E+00 9.489E-02 2.178E-02 ETOT 5 -69.693910441002 6.125E-04 7.501E-04 3.652E-01 2.074E-02 2.988E-02 ETOT 6 -69.694104796757 -1.944E-04 1.181E-03 6.081E-02 1.483E-02 3.174E-02 ETOT 7 -69.694408385746 -3.036E-04 5.082E-04 1.041E-01 4.500E-03 3.467E-02 ETOT 8 -69.694590210992 -1.818E-04 8.514E-04 1.140E-02 6.152E-03 3.405E-02 ETOT 9 -69.694783477484 -1.933E-04 1.263E-04 6.421E-03 2.883E-03 3.371E-02 ETOT 10 -69.694944092700 -1.606E-04 1.882E-04 4.076E-03 3.279E-03 3.489E-02 ETOT 11 -69.695082776722 -1.387E-04 2.669E-05 1.492E-03 1.978E-03 3.472E-02 ETOT 12 -69.695222136424 -1.394E-04 4.979E-05 1.039E-03 8.114E-04 3.491E-02 ETOT 13 -69.695313324884 -9.119E-05 1.052E-05 6.724E-04 8.529E-04 3.479E-02 ETOT 14 -69.695410846695 -9.752E-05 2.092E-05 4.079E-04 5.965E-04 3.481E-02 ETOT 15 -69.695504506916 -9.366E-05 4.245E-06 2.798E-04 5.579E-04 3.473E-02 ETOT 16 -69.695553896194 -4.939E-05 8.615E-06 2.021E-04 5.010E-04 3.479E-02 ETOT 17 -69.695608569519 -5.467E-05 1.759E-06 1.143E-04 5.245E-04 3.472E-02 ETOT 18 -69.695637677439 -2.911E-05 3.474E-06 8.619E-05 4.302E-04 3.474E-02 ETOT 19 -69.695662020362 -2.434E-05 9.981E-07 6.583E-05 4.036E-04 3.469E-02 At SCF step 19, forces are converged : for the second time, max diff in force= 4.036E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.32722964E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.31263739E-05 sigma(3 1)= 2.71527499E-05 sigma(3 3)= 3.09789537E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.49435955 2 1.90945 1.56933399 3 1.90945 1.49554844 4 1.90945 1.50197020 5 1.90945 1.49554844 6 1.90945 1.50197020 7 1.90945 1.47910260 8 1.90945 1.53179637 9 1.41465 4.59018705 10 1.50737 2.58637468 11 1.41465 4.59018705 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.401912294924129 Compensation charge over fine fft grid = 0.401873324438839 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44940 -4.09412 0.00000 0.00027 0.00004 0.00000 -0.00242 -0.00096 -4.09412 33.38335 0.00000 -0.00226 -0.00103 0.00000 0.02172 0.01446 0.00000 0.00000 0.12768 0.00000 0.00000 -1.13519 0.00000 0.00000 0.00027 -0.00226 0.00000 0.12775 -0.00001 0.00000 -1.13631 0.00013 0.00004 -0.00103 0.00000 -0.00001 0.12770 0.00000 0.00013 -1.13558 0.00000 0.00000 -1.13519 0.00000 0.00000 8.85218 0.00000 0.00000 -0.00242 0.02172 0.00000 -1.13631 0.00013 0.00000 8.86536 -0.00151 -0.00096 0.01446 0.00000 0.00013 -1.13558 0.00000 -0.00151 8.85684 Atom # 11 0.65074 -1.87615 -0.00184 0.00161 0.00159 0.01312 -0.01152 -0.01135 -1.87615 5.47974 0.00499 -0.00440 -0.00435 -0.03577 0.03160 0.03124 -0.00184 0.00499 -0.36915 0.00024 0.00129 1.29242 -0.00122 -0.00693 0.00161 -0.00440 0.00024 -0.36782 -0.00008 -0.00122 1.28537 0.00028 0.00159 -0.00435 0.00129 -0.00008 -0.36718 -0.00693 0.00028 1.28177 0.01312 -0.03577 1.29242 -0.00122 -0.00693 -2.00064 0.00591 0.03565 -0.01152 0.03160 -0.00122 1.28537 0.00028 0.00591 -1.96493 -0.00083 -0.01135 0.03124 -0.00693 0.00028 1.28177 0.03565 -0.00083 -1.94589 Augmentation waves occupancies Rhoij: Atom # 1 1.51514 -0.01019 0.00000 0.11706 -0.07443 0.00000 -0.00078 -0.00018 -0.01019 0.00015 0.00000 0.00506 -0.00158 0.00000 0.00004 -0.00001 0.00000 0.00000 1.23462 0.00000 0.00000 0.00810 0.00000 0.00000 0.11706 0.00506 0.00000 0.79869 0.03552 0.00000 0.00379 0.00048 -0.07443 -0.00158 0.00000 0.03552 1.06913 0.00000 0.00053 0.00754 0.00000 0.00000 0.00810 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00078 0.00004 0.00000 0.00379 0.00053 0.00000 0.00002 0.00001 -0.00018 -0.00001 0.00000 0.00048 0.00754 0.00000 0.00001 0.00006 Atom # 11 1.99816 0.02551 0.00336 0.02202 0.02656 0.00950 -0.00624 -0.00608 0.02551 0.00229 0.02722 -0.02157 -0.02193 0.00131 -0.00095 -0.00091 0.00336 0.02722 1.79877 -0.04184 0.00422 0.04848 -0.00375 -0.01200 0.02202 -0.02157 -0.04184 1.71369 0.07631 -0.00369 0.03075 0.00378 0.02656 -0.02193 0.00422 0.07631 1.79215 -0.01212 0.00383 0.02876 0.00950 0.00131 0.04848 -0.00369 -0.01212 0.00174 -0.00024 -0.00062 -0.00624 -0.00095 -0.00375 0.03075 0.00383 -0.00024 0.00088 0.00025 -0.00608 -0.00091 -0.01200 0.00378 0.02876 -0.00062 0.00025 0.00082 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.79672265634724E+00 -3.86680032530521E-17 3.80904572828486E-01 8.18915192190253E+00 1.96995962909546E-16 -1.58770093819487E-01 1.06282397945363E+01 -3.76911586338767E+00 3.09376918488704E-01 1.47458535706128E+01 -3.61582646256834E+00 -1.15231114533026E+00 1.06282397945363E+01 3.76911586338767E+00 3.09376918488704E-01 1.47458535706128E+01 3.61582646256834E+00 -1.15231114533026E+00 1.66797449352276E+01 4.68341194303559E-17 7.48768326899366E-01 2.08360046373933E+01 -1.06053617154942E-16 -3.20560902243460E-01 1.13711963166001E+01 2.14927529800612E+00 3.59274911675991E+00 1.02375605214425E+01 3.07489027683708E-17 2.90085096886823E+00 1.13711963166001E+01 -2.14927529800612E+00 3.59274911675991E+00 Reduced coordinates (xred) 1.49611660612737E-01 1.49611660612737E-01 1.26255232520792E-02 3.22697423262557E-01 3.22697423262557E-01 -5.26261865634085E-03 6.76054064772155E-01 1.61567615280067E-01 1.02546563015261E-02 8.27848547453346E-01 3.34286187968249E-01 -3.81946875853028E-02 1.61567615280067E-01 6.76054064772155E-01 1.02546563015261E-02 3.34286187968249E-01 8.27848547453346E-01 -3.81946875853028E-02 6.57273275988286E-01 6.57273275988286E-01 2.48187934618080E-02 8.21052664756454E-01 8.21052664756454E-01 -1.06253623970135E-02 3.01398747290086E-01 5.94776042425385E-01 1.19085830804568E-01 4.03415937604985E-01 4.03415937604985E-01 9.61520652962961E-02 5.94776042425385E-01 3.01398747290086E-01 1.19085830804568E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.46879E-02 1.40150E-02 (free atoms) -7.74241795539930E-03 -3.81359971007376E-19 -8.09396918327477E-03 9.23476735045308E-03 -6.89811470571877E-19 5.36089016008623E-03 -2.68176466269714E-03 4.23688891536866E-03 1.35201778098796E-02 1.31298841306533E-02 2.97768640117031E-04 5.92497439562524E-03 -2.68176466269714E-03 -4.23688891536866E-03 1.35201778098796E-02 1.31298841306533E-02 -2.97768640117031E-04 5.92497439562524E-03 -8.09134786185816E-03 -5.37821819816865E-19 -1.77855350079561E-02 8.82667348281366E-03 -6.97332986095827E-20 4.34067056239412E-04 -2.89058845306047E-02 -1.56924261330148E-02 -2.19033877650071E-02 3.46878551092878E-02 -1.95830051638567E-18 2.50010180939098E-02 -2.89058845306047E-02 1.56924261330148E-02 -2.19033877650071E-02 Reduced forces (fred) 9.82403829547214E-02 9.82403829547215E-02 2.44190265439849E-01 -1.17176195631960E-01 -1.17176195631960E-01 -1.61734886993440E-01 6.50671682709553E-02 2.98846731355346E-03 -4.07895771954581E-01 -1.64418297272116E-01 -1.68781189652245E-01 -1.78752974916401E-01 2.98846731355346E-03 6.50671682709553E-02 -4.07895771954581E-01 -1.68781189652245E-01 -1.64418297272116E-01 -1.78752974916401E-01 1.02667812193538E-01 1.02667812193538E-01 5.36579077117929E-01 -1.11998059025370E-01 -1.11998059025370E-01 -1.30955464842665E-02 2.51812624859026E-01 4.81737328731697E-01 6.60812260494055E-01 -4.40140042741800E-01 -4.40140042741800E-01 -7.54265936326219E-01 4.81737328731697E-01 2.51812624859026E-01 6.60812260494055E-01 Scale of Primitive Cell (acell) [bohr] 1.46519538740374E+01 1.46519538740374E+01 3.01694088413926E+01 Real space primitive translations (rprimd) [bohr] 1.26885920549164E+01 -7.32597693701869E+00 0.00000000000000E+00 1.26885920549164E+01 7.32597693701869E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.01694088413926E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.60887521471847E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46516315275063E+01 1.46516315275063E+01 3.01694088413926E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.32722963698548E-05 0.00000000000000E+00 2.71527499013340E-05 0.00000000000000E+00 4.31263738722922E-05 0.00000000000000E+00 2.71527499013340E-05 0.00000000000000E+00 3.09789537497485E-05 Total energy (etotal) [Ha]= -6.96956620203618E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.05394E-02 Relative = 2.94658E-04 --- Iteration: ( 83/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.987577318465 -6.999E+01 2.108E-01 1.235E+02 7.330E-01 7.619E-01 ETOT 2 -69.731218133353 2.564E-01 5.452E-03 5.682E+00 6.540E-01 1.079E-01 ETOT 3 -69.716036640138 1.518E-02 2.237E-03 6.681E-01 8.884E-02 2.813E-02 ETOT 4 -69.715482458350 5.542E-04 8.553E-04 2.120E-01 2.771E-02 1.209E-02 ETOT 5 -69.715487141444 -4.683E-06 3.906E-04 7.756E-02 6.849E-03 5.245E-03 ETOT 6 -69.715653935161 -1.668E-04 2.891E-04 1.943E-02 5.487E-03 3.665E-03 ETOT 7 -69.715739770232 -8.584E-05 4.492E-05 7.821E-03 1.955E-03 2.125E-03 ETOT 8 -69.715846128097 -1.064E-04 5.446E-05 5.053E-03 1.884E-03 2.683E-03 ETOT 9 -69.715912081616 -6.595E-05 2.148E-05 2.359E-03 1.506E-03 2.398E-03 ETOT 10 -69.715964683096 -5.260E-05 1.821E-05 1.634E-03 1.212E-03 1.559E-03 ETOT 11 -69.716022154762 -5.747E-05 2.143E-05 1.040E-03 1.189E-03 1.824E-03 ETOT 12 -69.716059234106 -3.708E-05 1.856E-05 4.014E-04 1.045E-03 1.233E-03 ETOT 13 -69.716085304196 -2.607E-05 2.264E-05 4.205E-04 8.188E-04 1.414E-03 ETOT 14 -69.716105424240 -2.012E-05 1.919E-05 2.083E-04 8.001E-04 1.019E-03 ETOT 15 -69.716127387525 -2.196E-05 2.358E-05 1.768E-04 5.868E-04 1.097E-03 ETOT 16 -69.716140345085 -1.296E-05 1.936E-05 9.619E-05 5.291E-04 8.727E-04 ETOT 17 -69.716160338261 -1.999E-05 2.369E-05 6.637E-05 3.915E-04 7.609E-04 ETOT 18 -69.716176259464 -1.592E-05 1.874E-05 3.359E-05 3.630E-04 6.166E-04 At SCF step 18, forces are converged : for the second time, max diff in force= 3.630E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.15630335E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.72416491E-06 sigma(3 1)= 6.53039680E-08 sigma(3 3)= -1.01313300E-05 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51553514 2 1.90945 1.58120905 3 1.90945 1.51695597 4 1.90945 1.52885115 5 1.90945 1.51695597 6 1.90945 1.52885115 7 1.90945 1.50337485 8 1.90945 1.52691926 9 1.41465 4.64336189 10 1.50737 2.68213079 11 1.41465 4.64336189 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432029565106666 Compensation charge over fine fft grid = 0.431856061359613 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44951 -4.09488 0.00000 0.00014 0.00007 0.00000 -0.00099 -0.00110 -4.09488 33.38893 0.00000 -0.00088 -0.00113 0.00000 0.00649 0.01455 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13564 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12782 0.00000 0.00000 -1.13684 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12776 0.00000 -0.00002 -1.13604 0.00000 0.00000 -1.13564 0.00000 0.00000 8.85597 0.00000 0.00000 -0.00099 0.00649 0.00000 -1.13684 -0.00002 0.00000 8.86994 0.00020 -0.00110 0.01455 0.00000 -0.00002 -1.13604 0.00000 0.00020 8.86075 Atom # 11 0.65167 -1.87926 -0.00205 0.00218 0.00100 0.01460 -0.01550 -0.00716 -1.87926 5.49007 0.00555 -0.00591 -0.00274 -0.03971 0.04235 0.01961 -0.00205 0.00555 -0.37238 0.00057 0.00109 1.30941 -0.00294 -0.00587 0.00218 -0.00591 0.00057 -0.37051 0.00021 -0.00294 1.29939 -0.00132 0.00100 -0.00274 0.00109 0.00021 -0.36983 -0.00587 -0.00132 1.29584 0.01460 -0.03971 1.30941 -0.00294 -0.00587 -2.08817 0.01465 0.03012 -0.01550 0.04235 -0.00294 1.29939 -0.00132 0.01465 -2.03672 0.00759 -0.00716 0.01961 -0.00587 -0.00132 1.29584 0.03012 0.00759 -2.01903 Augmentation waves occupancies Rhoij: Atom # 1 1.46840 -0.01091 0.00000 0.10609 -0.04971 0.00000 -0.00045 -0.00046 -0.01091 0.00015 0.00000 0.00481 -0.00137 0.00000 0.00003 -0.00001 0.00000 0.00000 1.27482 0.00000 0.00000 0.00906 0.00000 0.00000 0.10609 0.00481 0.00000 0.84548 0.00708 0.00000 0.00365 0.00007 -0.04971 -0.00137 0.00000 0.00708 1.11063 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00009 0.00000 0.00002 0.00000 -0.00046 -0.00001 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02959 0.01319 0.01663 0.01055 0.01111 -0.00912 -0.00416 0.02959 0.00249 0.02970 -0.02816 -0.01321 0.00145 -0.00128 -0.00060 0.01319 0.02970 1.84516 -0.04732 -0.00114 0.05439 -0.00630 -0.00986 0.01663 -0.02816 -0.04732 1.82019 0.09525 -0.00620 0.03455 0.00155 0.01055 -0.01321 -0.00114 0.09525 1.76962 -0.00994 0.00156 0.02761 0.01111 0.00145 0.05439 -0.00620 -0.00994 0.00203 -0.00040 -0.00052 -0.00912 -0.00128 -0.00630 0.03455 0.00156 -0.00040 0.00113 0.00018 -0.00416 -0.00060 -0.00986 0.00155 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14860660762033E+00 -4.50521330441496E-17 1.25531973651173E-01 8.52375419160509E+00 8.88972514431321E-18 -5.55672863037108E-01 1.07122109807429E+01 -3.76396598818011E+00 5.76138271060688E-01 1.49257874989923E+01 -3.60909038141947E+00 -6.91313669733184E-01 1.07122109807429E+01 3.76396598818011E+00 5.76138271060688E-01 1.49257874989923E+01 3.60909038141947E+00 -6.91313669733184E-01 1.71485169028308E+01 2.39356900871541E-16 2.12981216111500E-01 2.13742509600760E+01 2.24905066051046E-16 -8.66844912447972E-01 1.05641898258861E+01 2.15683647928190E+00 3.76056480591924E+00 9.81228738497950E+00 1.17037561061072E-16 2.85641434493437E+00 1.05641898258861E+01 -2.15683647928190E+00 3.76056480591924E+00 Reduced coordinates (xred) 1.63254763882801E-01 1.63254763882801E-01 4.15522548040639E-03 3.35424302557268E-01 3.35424302557268E-01 -1.83932903475113E-02 6.78085057523032E-01 1.65002581161066E-01 1.90707144524074E-02 8.33340616723136E-01 3.41369903882506E-01 -2.28831276357594E-02 1.65002581161066E-01 6.78085057523032E-01 1.90707144524074E-02 3.41369903882506E-01 8.33340616723136E-01 -2.28831276357594E-02 6.74823463080225E-01 6.74823463080225E-01 7.04987701773599E-03 8.41113323989161E-01 8.41113323989161E-01 -2.86933755839248E-02 2.68715081288998E-01 5.62722786292954E-01 1.24478204618183E-01 3.86130287032416E-01 3.86130287032416E-01 9.45499805623324E-02 5.62722786292954E-01 2.68715081288998E-01 1.24478204618183E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.16597E-04 2.19650E-04 (free atoms) 2.47106582695194E-05 -9.98123447707881E-23 -9.45810444340745E-05 1.38537845305157E-04 5.79845750224010E-21 -2.94134385476384E-06 6.07090064128738E-05 -7.59417246585350E-05 -3.47838983247892E-04 7.94639713282088E-05 3.76062571900474E-05 5.76954545235198E-05 6.07090064128738E-05 7.59417246585350E-05 -3.47838983247892E-04 7.94639713282088E-05 -3.76062571900474E-05 5.76954545235198E-05 -8.84925584154008E-05 -1.33099778044583E-21 -4.12601363351614E-07 7.40019062043662E-05 -3.62627186423665E-22 1.12741614055553E-04 -5.12509531551634E-06 -1.10952804780852E-06 5.91038879923374E-04 -4.18853616214774E-04 -1.18050224471815E-20 -6.16597326801367E-04 -5.12509531551634E-06 1.10952804780852E-06 5.91038879923374E-04 Reduced forces (fred) -3.13971849082365E-04 -3.13971849082365E-04 2.85735280402580E-03 -1.76025191170243E-03 -1.76025191170243E-03 8.88598467198324E-05 -1.32847172231606E-03 -2.14256827567601E-04 1.05084343282508E-02 -7.33784526643338E-04 -1.28554249744659E-03 -1.74301594731523E-03 -2.14256827567601E-04 -1.32847172231606E-03 1.05084343282508E-02 -1.28554249744659E-03 -7.33784526643338E-04 -1.74301594731523E-03 1.12438009107934E-03 1.12438009107934E-03 1.24649465394661E-05 -9.40262904904661E-04 -9.40262904904661E-04 -3.40599502764605E-03 5.69796104641222E-05 7.32585754542924E-05 -1.78556560772012E-02 5.32192396266528E-03 5.32192396266528E-03 1.86277928228922E-02 7.32585754542924E-05 5.69796104641222E-05 -1.78556560772012E-02 Scale of Primitive Cell (acell) [bohr] 1.46719724862508E+01 1.46719724862508E+01 3.02106285791489E+01 Real space primitive translations (rprimd) [bohr] 1.27059281730932E+01 -7.33598624312542E+00 0.00000000000000E+00 1.27059281730932E+01 7.33598624312542E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02106285791489E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63189645340784E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716496993055E+01 1.46716496993055E+01 3.02106285791489E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.15630335039081E-06 0.00000000000000E+00 6.53039680343243E-08 0.00000000000000E+00 -9.72416490858449E-06 0.00000000000000E+00 6.53039680343243E-08 0.00000000000000E+00 -1.01313300483739E-05 Total energy (etotal) [Ha]= -6.97161762594642E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.05142E-02 Relative =-2.94297E-04 --- Iteration: ( 84/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716267461303 -6.972E+01 1.973E-05 3.195E-02 1.119E-02 1.120E-02 ETOT 2 -69.716211124420 5.634E-05 1.679E-05 5.899E-03 9.056E-03 2.140E-03 ETOT 3 -69.716201931280 9.193E-06 2.385E-05 5.752E-04 2.342E-03 1.376E-03 ETOT 4 -69.716203022419 -1.091E-06 1.474E-05 3.729E-04 1.095E-03 9.591E-04 ETOT 5 -69.716203742531 -7.201E-07 1.760E-05 5.834E-05 3.306E-04 8.913E-04 ETOT 6 -69.716204597658 -8.551E-07 1.147E-05 1.589E-05 2.023E-04 9.158E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.023E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.29475283E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.25603981E-07 sigma(3 1)= -1.53505059E-08 sigma(3 3)= -7.19330481E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51457288 2 1.90945 1.58102299 3 1.90945 1.51671720 4 1.90945 1.52890951 5 1.90945 1.51671720 6 1.90945 1.52890951 7 1.90945 1.50625554 8 1.90945 1.52717442 9 1.41465 4.63991203 10 1.50737 2.69013831 11 1.41465 4.63991203 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.432245753655045 Compensation charge over fine fft grid = 0.432088866826486 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09566 0.00000 0.00014 0.00007 0.00000 -0.00098 -0.00110 -4.09566 33.39878 0.00000 -0.00086 -0.00113 0.00000 0.00635 0.01448 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85859 0.00000 0.00000 -0.00098 0.00635 0.00000 -1.13702 -0.00002 0.00000 8.87256 0.00021 -0.00110 0.01448 0.00000 -0.00002 -1.13622 0.00000 0.00021 8.86336 Atom # 11 0.65176 -1.87956 -0.00206 0.00218 0.00100 0.01461 -0.01554 -0.00711 -1.87956 5.49106 0.00555 -0.00593 -0.00272 -0.03974 0.04246 0.01948 -0.00206 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00296 -0.00587 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00296 1.30032 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.37001 -0.00587 -0.00133 1.29681 0.01461 -0.03974 1.31037 -0.00296 -0.00587 -2.09318 0.01475 0.03011 -0.01554 0.04246 -0.00296 1.30032 -0.00133 0.01475 -2.04162 0.00766 -0.00711 0.01948 -0.00587 -0.00133 1.29681 0.03011 0.00766 -2.02411 Augmentation waves occupancies Rhoij: Atom # 1 1.46827 -0.01090 0.00000 0.10614 -0.04711 0.00000 -0.00044 -0.00043 -0.01090 0.00015 0.00000 0.00481 -0.00097 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10614 0.00481 0.00000 0.84662 0.00673 0.00000 0.00364 0.00007 -0.04711 -0.00097 0.00000 0.00673 1.11144 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00284 0.02962 0.01334 0.01670 0.01046 0.01114 -0.00916 -0.00412 0.02962 0.00250 0.02973 -0.02823 -0.01312 0.00145 -0.00129 -0.00060 0.01334 0.02973 1.84558 -0.04754 -0.00108 0.05442 -0.00636 -0.00985 0.01670 -0.02823 -0.04754 1.82090 0.09512 -0.00625 0.03456 0.00153 0.01046 -0.01312 -0.00108 0.09512 1.76910 -0.00992 0.00154 0.02760 0.01114 0.00145 0.05442 -0.00625 -0.00992 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00636 0.03456 0.00154 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00985 0.00153 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15314677834623E+00 2.81024956534301E-17 1.22963449118848E-01 8.52750111483425E+00 -1.71026066915268E-16 -5.60184005331671E-01 1.07134397432283E+01 -3.76423032495376E+00 5.79740532936773E-01 1.49276315106207E+01 -3.61001132118859E+00 -6.87977760346085E-01 1.07134397432283E+01 3.76423032495376E+00 5.79740532936773E-01 1.49276315106207E+01 3.61001132118859E+00 -6.87977760346085E-01 1.71523681100324E+01 2.58556626602403E-16 2.04337845907198E-01 2.13796355674280E+01 -3.97619814952547E-16 -8.71358662560198E-01 1.05557741842073E+01 2.15612353544732E+00 3.76360205557660E+00 9.80729369040865E+00 -1.97877656222422E-16 2.85682552501355E+00 1.05557741842073E+01 -2.15612353544732E+00 3.76360205557660E+00 Reduced coordinates (xred) 1.63431169078940E-01 1.63431169078940E-01 4.07014868016275E-03 3.35567113540417E-01 3.35567113540417E-01 -1.85423571499305E-02 6.78142057332357E-01 1.65030638235025E-01 1.91896875199785E-02 8.33464433596386E-01 3.41374983146707E-01 -2.27723912538229E-02 1.65030638235025E-01 6.78142057332357E-01 1.91896875199785E-02 3.41374983146707E-01 8.33464433596386E-01 -2.27723912538229E-02 6.74965688020101E-01 6.74965688020101E-01 6.76367993730099E-03 8.41313592258298E-01 8.41313592258298E-01 -2.88423863821510E-02 2.68428794488511E-01 5.62335253848466E-01 1.24577019016092E-01 3.85928443868347E-01 3.85928443868347E-01 9.45622843488282E-02 5.62335253848466E-01 2.68428794488511E-01 1.24577019016092E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.15779E-04 2.52196E-04 (free atoms) 4.64217100708884E-05 8.91995773972067E-22 -2.42408266340143E-05 2.60955314680864E-04 1.21173241039976E-20 2.23207713740580E-04 -4.32940207618334E-05 -3.64967764730021E-05 -3.09098879379084E-04 2.34011884150317E-05 5.97393338005974E-05 1.87760108802675E-04 -4.32940207618334E-05 3.64967764730021E-05 -3.09098879379084E-04 2.34011884150317E-05 -5.97393338005974E-05 1.87760108802675E-04 -1.88180622775687E-05 -2.37849113090569E-21 1.89570681724668E-04 8.84693924205482E-05 1.40911874983134E-21 1.02348271046719E-04 9.46812951166391E-05 3.81240300729500E-04 3.33785141895408E-04 -5.26605280434406E-04 2.25577142139419E-20 -9.15778582515950E-04 9.46812951166391E-05 -3.81240300729500E-04 3.33785141895408E-04 Reduced forces (fred) -5.89839064092814E-04 -5.89839064092814E-04 7.32340729206786E-04 -3.31572530064834E-03 -3.31572530064834E-03 -6.74333851371165E-03 2.82354769512882E-04 8.17841868998670E-04 9.33820047224983E-03 1.40915058899981E-04 -7.35590914326421E-04 -5.67242928933588E-03 8.17841868998670E-04 2.82354769512882E-04 9.33820047224983E-03 -7.35590914326421E-04 1.40915058899981E-04 -5.67242928933588E-03 2.39104251542903E-04 2.39104251542903E-04 -5.72712859122002E-03 -1.12410127818450E-03 -1.12410127818450E-03 -3.09204832752008E-03 1.59378188889916E-03 -3.99984260546530E-03 -1.00839982853998E-02 6.69110132486378E-03 6.69110132486378E-03 2.76666289082166E-02 -3.99984260546530E-03 1.59378188889916E-03 -1.00839982853998E-02 Scale of Primitive Cell (acell) [bohr] 1.46721752229791E+01 1.46721752229791E+01 3.02110460284047E+01 Real space primitive translations (rprimd) [bohr] 1.27061037430999E+01 -7.33608761148954E+00 0.00000000000000E+00 1.27061037430999E+01 7.33608761148954E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110460284047E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212992059280E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718524315734E+01 1.46718524315734E+01 3.02110460284047E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.29475282686416E-06 0.00000000000000E+00 -1.53505058820690E-08 0.00000000000000E+00 4.25603980809129E-07 0.00000000000000E+00 -1.53505058820690E-08 0.00000000000000E+00 -7.19330481490513E-07 Total energy (etotal) [Ha]= -6.97162045976585E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.83382E-05 Relative =-4.06479E-07 --- Iteration: ( 85/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716202570564 -6.972E+01 9.178E-06 1.359E-03 1.739E-03 1.726E-03 ETOT 2 -69.716205145038 -2.574E-06 6.957E-06 2.685E-04 1.361E-03 7.906E-04 ETOT 3 -69.716205538865 -3.938E-07 1.064E-05 7.017E-05 7.495E-04 1.044E-03 ETOT 4 -69.716205716367 -1.775E-07 5.190E-06 1.959E-05 3.554E-04 1.090E-03 ETOT 5 -69.716205914839 -1.985E-07 7.215E-06 7.965E-06 1.921E-04 1.033E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.921E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.70406930E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.06402644E-07 sigma(3 1)= -4.42908886E-08 sigma(3 3)= -4.09070800E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51524075 2 1.90945 1.58227592 3 1.90945 1.51671014 4 1.90945 1.52938964 5 1.90945 1.51671014 6 1.90945 1.52938964 7 1.90945 1.50662379 8 1.90945 1.52752591 9 1.41465 4.63922663 10 1.50737 2.68916675 11 1.41465 4.63922663 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431761556033677 Compensation charge over fine fft grid = 0.431791274405000 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00108 -4.09568 33.39894 0.00000 -0.00086 -0.00111 0.00000 0.00633 0.01426 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85863 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87262 0.00021 -0.00108 0.01426 0.00000 -0.00002 -1.13623 0.00000 0.00021 8.86343 Atom # 11 0.65178 -1.87963 -0.00205 0.00218 0.00100 0.01461 -0.01554 -0.00710 -1.87963 5.49131 0.00555 -0.00593 -0.00271 -0.03973 0.04247 0.01945 -0.00205 0.00555 -0.37259 0.00057 0.00109 1.31059 -0.00296 -0.00587 0.00218 -0.00593 0.00057 -0.37072 0.00022 -0.00296 1.30054 -0.00134 0.00100 -0.00271 0.00109 0.00022 -0.37005 -0.00587 -0.00134 1.29703 0.01461 -0.03973 1.31059 -0.00296 -0.00587 -2.09436 0.01473 0.03012 -0.01554 0.04247 -0.00296 1.30054 -0.00134 0.01473 -2.04279 0.00768 -0.00710 0.01945 -0.00587 -0.00134 1.29703 0.03012 0.00768 -2.02528 Augmentation waves occupancies Rhoij: Atom # 1 1.46771 -0.01093 0.00000 0.10583 -0.04556 0.00000 -0.00043 -0.00042 -0.01093 0.00015 0.00000 0.00478 -0.00070 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27523 0.00000 0.00000 0.00906 0.00000 0.00000 0.10583 0.00478 0.00000 0.84710 0.00663 0.00000 0.00364 0.00007 -0.04556 -0.00070 0.00000 0.00663 1.11137 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00284 0.02963 0.01330 0.01664 0.01045 0.01113 -0.00916 -0.00412 0.02963 0.00249 0.02970 -0.02821 -0.01309 0.00145 -0.00129 -0.00060 0.01330 0.02970 1.84573 -0.04750 -0.00109 0.05441 -0.00634 -0.00984 0.01664 -0.02821 -0.04750 1.82133 0.09509 -0.00623 0.03457 0.00152 0.01045 -0.01309 -0.00109 0.09509 1.76927 -0.00991 0.00153 0.02760 0.01113 0.00145 0.05441 -0.00623 -0.00991 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00634 0.03457 0.00153 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00984 0.00152 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15272969052750E+00 -9.85485703069639E-17 1.22285300796314E-01 8.52701284045091E+00 -2.09770021683018E-16 -5.60378632013233E-01 1.07131218823557E+01 -3.76365201932790E+00 5.80532886336772E-01 1.49283798397147E+01 -3.60887023055898E+00 -6.84600570108889E-01 1.07131218823557E+01 3.76365201932790E+00 5.80532886336772E-01 1.49283798397147E+01 3.60887023055898E+00 -6.84600570108889E-01 1.71560655252202E+01 -2.91170099730995E-16 2.03036885107669E-01 2.13830212271816E+01 3.17327749922543E-16 -8.76435707293989E-01 1.05535079046131E+01 2.15645651767275E+00 3.76315195075842E+00 9.80528567936575E+00 -7.73624033072312E-17 2.85667126437801E+00 1.05535079046131E+01 -2.15645651767275E+00 3.76315195075842E+00 Reduced coordinates (xred) 1.63414146105706E-01 1.63414146105706E-01 4.04768653657321E-03 3.35546646663072E-01 3.35546646663072E-01 -1.85487301369230E-02 6.78087602476922E-01 1.65056928950134E-01 1.92158430552282E-02 8.33412997378002E-01 3.41480928327401E-01 -2.26605200503675E-02 1.65056928950134E-01 6.78087602476922E-01 1.92158430552282E-02 3.41480928327401E-01 8.33412997378002E-01 -2.26605200503675E-02 6.75108665206975E-01 6.75108665206975E-01 6.72059242547037E-03 8.41443680519500E-01 8.41443680519500E-01 -2.90103306733072E-02 2.68315917218287E-01 5.62266668778588E-01 1.24561655300955E-01 3.85847985788964E-01 3.85847985788964E-01 9.45568252352617E-02 5.62266668778588E-01 2.68315917218287E-01 1.24561655300955E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03289E-03 3.44094E-04 (free atoms) 1.77447676789266E-05 9.85021141610880E-21 -7.08744541238983E-05 2.39014406157708E-04 1.11062808110024E-20 1.53744334161184E-04 -3.86257531276925E-05 -1.30506668485283E-04 -5.42934881879042E-04 -1.86281345681049E-05 5.46389634856271E-05 1.29947733861320E-04 -3.86257531276925E-05 1.30506668485283E-04 -5.42934881879042E-04 -1.86281345681049E-05 -5.46389634856271E-05 1.29947733861320E-04 -6.22733984261694E-05 4.90417145910236E-21 1.79887765275600E-04 6.94870628164415E-05 1.12624432194855E-20 1.56211863996906E-04 2.24186064669851E-04 5.13414842151002E-04 7.19945485960439E-04 -5.97837192175014E-04 -3.31133513101204E-20 -1.03288618519523E-03 2.24186064669851E-04 -5.13414842151002E-04 7.19945485960439E-04 Reduced forces (fred) -2.25467700770913E-04 -2.25467700770913E-04 2.14119938957845E-03 -3.03695317868277E-03 -3.03695317868277E-03 -4.64479449649925E-03 -4.66627269569280E-04 1.44819658688283E-03 1.64026919435314E-02 6.37529613602552E-04 -1.64145825579259E-04 -3.92587162554439E-03 1.44819658688283E-03 -4.66627269569280E-04 1.64026919435314E-02 -1.64145825579259E-04 6.37529613602552E-04 -3.92587162554439E-03 7.91255214854903E-04 7.91255214854903E-04 -5.43461784590828E-03 -8.82913125154805E-04 -8.82913125154806E-04 -4.71934143225099E-03 9.17928294535361E-04 -6.61501235453340E-03 -2.17503874156605E-02 7.59620974441479E-03 7.59620974441479E-03 3.12046885804273E-02 -6.61501235453340E-03 9.17928294535362E-04 -2.17503874156605E-02 Scale of Primitive Cell (acell) [bohr] 1.46722299992512E+01 1.46722299992512E+01 3.02111588166215E+01 Real space primitive translations (rprimd) [bohr] 1.27061511793516E+01 -7.33611499962562E+00 0.00000000000000E+00 1.27061511793516E+01 7.33611499962562E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111588166215E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63219300085767E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719072066405E+01 1.46719072066405E+01 3.02111588166215E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.70406929726219E-06 0.00000000000000E+00 -4.42908885975281E-08 0.00000000000000E+00 8.06402644030685E-07 0.00000000000000E+00 -4.42908885975281E-08 0.00000000000000E+00 -4.09070800002148E-07 Total energy (etotal) [Ha]= -6.97162059148385E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31718E-06 Relative =-1.88935E-08 --- Iteration: ( 86/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211215337 -6.972E+01 4.645E-06 2.697E-03 3.001E-03 3.226E-03 ETOT 2 -69.716207624800 3.591E-06 3.322E-06 8.260E-04 2.593E-03 7.509E-04 ETOT 3 -69.716206329600 1.295E-06 2.948E-06 3.664E-05 8.825E-04 1.050E-03 ETOT 4 -69.716206468477 -1.389E-07 2.394E-06 4.015E-05 2.947E-04 1.035E-03 ETOT 5 -69.716206485873 -1.740E-08 2.000E-06 7.136E-06 1.086E-04 9.922E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.086E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.32575104E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.52988244E-06 sigma(3 1)= -3.44227407E-08 sigma(3 3)= 2.61639871E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51593452 2 1.90945 1.58177527 3 1.90945 1.51742360 4 1.90945 1.52840777 5 1.90945 1.51742360 6 1.90945 1.52840777 7 1.90945 1.50551910 8 1.90945 1.52742902 9 1.41465 4.64089405 10 1.50737 2.68815581 11 1.41465 4.64089405 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431600865151679 Compensation charge over fine fft grid = 0.431679342424024 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00107 -4.09572 33.39949 0.00000 -0.00087 -0.00110 0.00000 0.00642 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00099 0.00642 0.00000 -1.13704 -0.00002 0.00000 8.87278 0.00021 -0.00107 0.01416 0.00000 -0.00002 -1.13624 0.00000 0.00021 8.86360 Atom # 11 0.65179 -1.87964 -0.00206 0.00218 0.00100 0.01462 -0.01553 -0.00712 -1.87964 5.49133 0.00555 -0.00592 -0.00272 -0.03975 0.04243 0.01950 -0.00206 0.00555 -0.37260 0.00057 0.00109 1.31060 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37073 0.00022 -0.00295 1.30056 -0.00134 0.00100 -0.00272 0.00109 0.00022 -0.37005 -0.00587 -0.00134 1.29704 0.01462 -0.03975 1.31060 -0.00295 -0.00587 -2.09444 0.01470 0.03012 -0.01553 0.04243 -0.00295 1.30056 -0.00134 0.01470 -2.04287 0.00767 -0.00712 0.01950 -0.00587 -0.00134 1.29704 0.03012 0.00767 -2.02533 Augmentation waves occupancies Rhoij: Atom # 1 1.46760 -0.01094 0.00000 0.10556 -0.04506 0.00000 -0.00044 -0.00042 -0.01094 0.00015 0.00000 0.00473 -0.00059 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27524 0.00000 0.00000 0.00906 0.00000 0.00000 0.10556 0.00473 0.00000 0.84713 0.00675 0.00000 0.00364 0.00007 -0.04506 -0.00059 0.00000 0.00675 1.11141 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02962 0.01325 0.01665 0.01046 0.01113 -0.00915 -0.00413 0.02962 0.00249 0.02971 -0.02819 -0.01312 0.00145 -0.00129 -0.00060 0.01325 0.02971 1.84563 -0.04750 -0.00112 0.05441 -0.00633 -0.00985 0.01665 -0.02819 -0.04750 1.82102 0.09518 -0.00622 0.03455 0.00153 0.01046 -0.01312 -0.00112 0.09518 1.76940 -0.00992 0.00154 0.02760 0.01113 0.00145 0.05441 -0.00622 -0.00992 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00633 0.03455 0.00154 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00985 0.00153 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15176101596789E+00 -9.08834837167306E-16 1.22957916214848E-01 8.52607101121532E+00 -1.50058805068112E-16 -5.58509097348525E-01 1.07128060703111E+01 -3.76342156060702E+00 5.79266857968211E-01 1.49278900225746E+01 -3.60902053163206E+00 -6.86029430422550E-01 1.07128060703111E+01 3.76342156060702E+00 5.79266857968211E-01 1.49278900225746E+01 3.60902053163207E+00 -6.86029430422551E-01 1.71544402349994E+01 3.36764099290271E-16 2.03675037401581E-01 2.13813152798296E+01 -3.32182023638561E-16 -8.74751382639708E-01 1.05558001942466E+01 2.15667767536895E+00 3.76298235378411E+00 9.80676080283201E+00 -3.11298948761705E-15 2.85748171686937E+00 1.05558001942466E+01 -2.15667767536895E+00 3.76298235378411E+00 Reduced coordinates (xred) 1.63376999234357E-01 1.63376999234356E-01 4.06997454445805E-03 3.35511579716170E-01 3.35511579716170E-01 -1.84869578066439E-02 6.78063499664208E-01 1.65061190035210E-01 1.91740510815043E-02 8.33408922041924E-01 3.41453439933484E-01 -2.27079508544215E-02 1.65061190035210E-01 6.78063499664209E-01 1.91740510815043E-02 3.41453439933484E-01 8.33408922041924E-01 -2.27079508544215E-02 6.75048722303670E-01 6.75048722303670E-01 6.74175557853083E-03 8.41381552711530E-01 8.41381552711530E-01 -2.89547511024198E-02 2.68392643831534E-01 5.62375289881720E-01 1.24556782211448E-01 3.85908328059747E-01 3.85908328059747E-01 9.45842139077196E-02 5.62375289881720E-01 2.68392643831534E-01 1.24556782211448E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.92182E-04 3.10245E-04 (free atoms) 3.21080761547599E-05 -4.93799198228088E-21 -5.78333769964543E-05 2.00919825216474E-04 1.88861498625117E-21 1.18979507725065E-04 -1.62274404572788E-05 -1.68819455695483E-04 -4.88378323235720E-04 -1.59027517204822E-05 5.01661947921952E-05 1.22585343002784E-04 -1.62274404572788E-05 1.68819455695483E-04 -4.88378323235720E-04 -1.59027517204822E-05 -5.01661947921952E-05 1.22585343002784E-04 -3.60753561569717E-05 -7.45017208134498E-21 1.90771092245570E-04 8.71066026897140E-05 -2.36503480653682E-21 1.51094416860866E-04 1.70196608170854E-04 3.54110647760637E-04 6.60378304386898E-04 -5.60191979890163E-04 3.31944608975437E-20 -9.92182288142970E-04 1.70196608170854E-04 -3.54110647760637E-04 6.60378304386898E-04 Reduced forces (fred) -4.07967643859833E-04 -4.07967643859833E-04 1.74720294819402E-03 -2.55290249416401E-03 -2.55290249416401E-03 -3.59448743040980E-03 -1.03228449132392E-03 1.44465866268955E-03 1.47543873539291E-02 5.70084351804821E-04 -1.65961219729140E-04 -3.70342324490183E-03 1.44465866268955E-03 -1.03228449132392E-03 1.47543873539291E-02 -1.65961219729140E-04 5.70084351804821E-04 -3.70342324490183E-03 4.58376203601418E-04 4.58376203601418E-04 -5.76338149546564E-03 -1.10678308138649E-03 -1.10678308138649E-03 -4.56471028159303E-03 4.35250012866219E-04 -4.76031196262150E-03 -1.99506752029869E-02 7.11784166212289E-03 7.11784166212289E-03 2.99747984471937E-02 -4.76031196262150E-03 4.35250012866219E-04 -1.99506752029869E-02 Scale of Primitive Cell (acell) [bohr] 1.46721427563502E+01 1.46721427563502E+01 3.02109791773207E+01 Real space primitive translations (rprimd) [bohr] 1.27060756269993E+01 -7.33607137817512E+00 0.00000000000000E+00 1.27060756269993E+01 7.33607137817512E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109791773207E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63209253229876E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718199656589E+01 1.46718199656589E+01 3.02109791773207E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.32575104321946E-06 0.00000000000000E+00 -3.44227406823172E-08 0.00000000000000E+00 1.52988244424294E-06 0.00000000000000E+00 -3.44227406823172E-08 0.00000000000000E+00 2.61639871457513E-07 Total energy (etotal) [Ha]= -6.97162064858732E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.71035E-07 Relative =-8.19085E-09 --- Iteration: ( 87/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213422135 -6.972E+01 7.922E-05 4.543E-03 3.615E-03 3.785E-03 ETOT 2 -69.716208632221 4.790E-06 4.003E-06 1.518E-03 3.057E-03 7.330E-04 ETOT 3 -69.716206175050 2.457E-06 1.297E-06 5.648E-05 1.062E-03 1.078E-03 ETOT 4 -69.716206471561 -2.965E-07 7.642E-07 7.133E-05 3.428E-04 1.047E-03 ETOT 5 -69.716206394908 7.665E-08 6.251E-07 1.378E-05 1.408E-04 9.910E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.408E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.32631325E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.59207827E-06 sigma(3 1)= -1.40399449E-08 sigma(3 3)= 4.63517551E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51587181 2 1.90945 1.58089590 3 1.90945 1.51747679 4 1.90945 1.52894653 5 1.90945 1.51747679 6 1.90945 1.52894653 7 1.90945 1.50634379 8 1.90945 1.52708962 9 1.41465 4.64153904 10 1.50737 2.68954321 11 1.41465 4.64153904 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431413908388585 Compensation charge over fine fft grid = 0.431605994926069 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00106 -4.09573 33.39957 0.00000 -0.00088 -0.00109 0.00000 0.00652 0.01410 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85882 0.00000 0.00000 -0.00100 0.00652 0.00000 -1.13704 -0.00002 0.00000 8.87281 0.00020 -0.00106 0.01410 0.00000 -0.00002 -1.13624 0.00000 0.00020 8.86363 Atom # 11 0.65178 -1.87962 -0.00206 0.00218 0.00100 0.01462 -0.01551 -0.00714 -1.87962 5.49126 0.00555 -0.00592 -0.00273 -0.03977 0.04238 0.01956 -0.00206 0.00555 -0.37258 0.00057 0.00110 1.31053 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37071 0.00022 -0.00295 1.30048 -0.00133 0.00100 -0.00273 0.00110 0.00022 -0.37003 -0.00587 -0.00133 1.29696 0.01462 -0.03977 1.31053 -0.00295 -0.00587 -2.09404 0.01469 0.03013 -0.01551 0.04238 -0.00295 1.30048 -0.00133 0.01469 -2.04249 0.00766 -0.00714 0.01956 -0.00587 -0.00133 1.29696 0.03013 0.00766 -2.02492 Augmentation waves occupancies Rhoij: Atom # 1 1.46767 -0.01095 0.00000 0.10543 -0.04480 0.00000 -0.00044 -0.00042 -0.01095 0.00015 0.00000 0.00469 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27516 0.00000 0.00000 0.00906 0.00000 0.00000 0.10543 0.00469 0.00000 0.84695 0.00688 0.00000 0.00364 0.00007 -0.04480 -0.00054 0.00000 0.00688 1.11156 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02961 0.01330 0.01667 0.01048 0.01115 -0.00914 -0.00414 0.02961 0.00249 0.02973 -0.02816 -0.01315 0.00145 -0.00129 -0.00060 0.01330 0.02973 1.84565 -0.04757 -0.00117 0.05441 -0.00633 -0.00986 0.01667 -0.02816 -0.04757 1.82062 0.09526 -0.00622 0.03453 0.00154 0.01048 -0.01315 -0.00117 0.09526 1.76953 -0.00993 0.00155 0.02760 0.01115 0.00145 0.05441 -0.00622 -0.00993 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00633 0.03453 0.00155 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00986 0.00154 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15080117792309E+00 -9.99108897398541E-16 1.23996534661464E-01 8.52506683992767E+00 1.83776443395637E-16 -5.56623334951837E-01 1.07126083373964E+01 -3.76347501096898E+00 5.77901339555423E-01 1.49271490616410E+01 -3.60954053198388E+00 -6.88613191410118E-01 1.07126083373964E+01 3.76347501096899E+00 5.77901339555425E-01 1.49271490616410E+01 3.60954053198388E+00 -6.88613191410119E-01 1.71518543147403E+01 -2.65442360244651E-16 2.04292101298087E-01 2.13788512248768E+01 9.64381197780118E-17 -8.71947786154703E-01 1.05587878926687E+01 2.15657270648824E+00 3.76318882767853E+00 9.80875576787268E+00 -6.56158240327515E-15 2.85855971879508E+00 1.05587878926687E+01 -2.15657270648824E+00 3.76318882767856E+00 Reduced coordinates (xred) 1.63340356013929E-01 1.63340356013929E-01 4.10438171969290E-03 3.35474380243159E-01 3.35474380243159E-01 -1.84246652293003E-02 6.78064042580073E-01 1.65050905432755E-01 1.91289837279176E-02 8.33420959104886E-01 3.41391197627426E-01 -2.27936321162485E-02 1.65050905432756E-01 6.78064042580075E-01 1.91289837279176E-02 3.41391197627426E-01 8.33420959104886E-01 -2.27936321162486E-02 6.74951622585433E-01 6.74951622585433E-01 6.76222741494167E-03 8.41290396854776E-01 8.41290396854776E-01 -2.88621497672570E-02 2.68519221511815E-01 5.62489588371502E-01 1.24564476533524E-01 3.85989497087805E-01 3.85989497087804E-01 9.46205495702394E-02 5.62489588371502E-01 2.68519221511815E-01 1.24564476533525E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.91035E-04 2.88800E-04 (free atoms) 3.58965832499083E-05 -2.06810442869939E-24 -6.15365424430689E-05 1.93621222177058E-04 -8.57689270353176E-21 1.27876707165994E-04 -5.55448364281052E-06 -1.36498833590152E-04 -4.00491444265857E-04 -2.11129416911150E-05 5.21925595253661E-05 1.20657796151781E-04 -5.55448364281052E-06 1.36498833590152E-04 -4.00491444265857E-04 -2.11129416911150E-05 -5.21925595253661E-05 1.20657796151781E-04 -1.91826754864374E-05 -1.92848035310665E-21 1.84703626816075E-04 9.17511913917677E-05 -3.13577880925239E-21 1.23668210535896E-04 1.39752734200558E-04 3.53521575082717E-04 5.87995212659869E-04 -5.28256939065562E-04 -2.69153140391515E-20 -9.91035131166481E-04 1.39752734200558E-04 -3.53521575082717E-04 5.87995212659869E-04 Reduced forces (fred) -4.56101552834952E-04 -4.56101552834952E-04 1.85906636835903E-03 -2.46014890837788E-03 -2.46014890837788E-03 -3.86325386754926E-03 -9.30783071375530E-04 1.07193347541510E-03 1.20991551571005E-02 6.51146480744894E-04 -1.14624916940854E-04 -3.64516500278869E-03 1.07193347541510E-03 -9.30783071375530E-04 1.20991551571005E-02 -1.14624916940854E-04 6.51146480744894E-04 -3.64516500278869E-03 2.43734842839546E-04 2.43734842839546E-04 -5.58003890201307E-03 -1.16578952868304E-03 -1.16578952868304E-03 -3.73611194121166E-03 8.17745053410503E-04 -4.36913815609349E-03 -1.77637884940219E-02 6.71202628189571E-03 6.71202628189571E-03 2.99399350218351E-02 -4.36913815609349E-03 8.17745053410503E-04 -1.77637884940219E-02 Scale of Primitive Cell (acell) [bohr] 1.46720414681632E+01 1.46720414681632E+01 3.02107706177831E+01 Real space primitive translations (rprimd) [bohr] 1.27059879114294E+01 -7.33602073408161E+00 0.00000000000000E+00 1.27059879114294E+01 7.33602073408161E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107706177831E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63197589074618E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717186797002E+01 1.46717186797002E+01 3.02107706177831E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.32631325058106E-06 0.00000000000000E+00 -1.40399448836928E-08 0.00000000000000E+00 1.59207827205734E-06 0.00000000000000E+00 -1.40399448836928E-08 0.00000000000000E+00 4.63517551142322E-07 Total energy (etotal) [Ha]= -6.97162063949084E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.09647E-08 Relative = 1.30479E-09 --- Iteration: ( 88/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716206817478 -6.972E+01 5.194E-07 2.036E-04 1.014E-03 9.848E-04 ETOT 2 -69.716206482514 3.350E-07 3.732E-07 5.541E-05 8.512E-04 1.042E-03 ETOT 3 -69.716206427444 5.507E-08 4.233E-07 5.227E-06 1.785E-04 9.732E-04 ETOT 4 -69.716206422071 5.373E-09 2.660E-07 1.800E-06 1.057E-04 9.990E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.057E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.28235413E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.37522727E-07 sigma(3 1)= -2.51550578E-08 sigma(3 3)= -6.46814181E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51588653 2 1.90945 1.58158097 3 1.90945 1.51750893 4 1.90945 1.52867470 5 1.90945 1.51750893 6 1.90945 1.52867470 7 1.90945 1.50592014 8 1.90945 1.52747383 9 1.41465 4.64059336 10 1.50737 2.68973219 11 1.41465 4.64059336 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431410083806420 Compensation charge over fine fft grid = 0.431291696062903 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09568 33.39895 0.00000 -0.00088 -0.00109 0.00000 0.00649 0.01410 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85864 0.00000 0.00000 -0.00099 0.00649 0.00000 -1.13703 -0.00002 0.00000 8.87263 0.00020 -0.00106 0.01410 0.00000 -0.00002 -1.13623 0.00000 0.00020 8.86345 Atom # 11 0.65177 -1.87958 -0.00206 0.00218 0.00100 0.01462 -0.01552 -0.00713 -1.87958 5.49113 0.00555 -0.00592 -0.00272 -0.03976 0.04240 0.01953 -0.00206 0.00555 -0.37256 0.00057 0.00110 1.31041 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00295 1.30036 -0.00133 0.00100 -0.00272 0.00110 0.00022 -0.37001 -0.00587 -0.00133 1.29684 0.01462 -0.03976 1.31041 -0.00295 -0.00587 -2.09340 0.01469 0.03013 -0.01552 0.04240 -0.00295 1.30036 -0.00133 0.01469 -2.04184 0.00766 -0.00713 0.01953 -0.00587 -0.00133 1.29684 0.03013 0.00766 -2.02428 Augmentation waves occupancies Rhoij: Atom # 1 1.46760 -0.01095 0.00000 0.10556 -0.04479 0.00000 -0.00044 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27518 0.00000 0.00000 0.00906 0.00000 0.00000 0.10556 0.00472 0.00000 0.84701 0.00687 0.00000 0.00364 0.00007 -0.04479 -0.00054 0.00000 0.00687 1.11153 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00285 0.02962 0.01330 0.01668 0.01049 0.01114 -0.00914 -0.00414 0.02962 0.00249 0.02972 -0.02816 -0.01314 0.00145 -0.00129 -0.00060 0.01330 0.02972 1.84559 -0.04758 -0.00116 0.05441 -0.00633 -0.00985 0.01668 -0.02816 -0.04758 1.82063 0.09524 -0.00622 0.03456 0.00153 0.01049 -0.01314 -0.00116 0.09524 1.76939 -0.00993 0.00155 0.02761 0.01114 0.00145 0.05441 -0.00622 -0.00993 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00633 0.03456 0.00155 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00985 0.00153 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15097602868505E+00 -9.11946809715950E-16 1.23768169919034E-01 8.52527427140294E+00 1.04901825516063E-16 -5.57101220709494E-01 1.07126553322567E+01 -3.76342212078317E+00 5.78372791574286E-01 1.49273142765838E+01 -3.60938673846836E+00 -6.87934548545116E-01 1.07126553322567E+01 3.76342212078318E+00 5.78372791574287E-01 1.49273142765838E+01 3.60938673846837E+00 -6.87934548545117E-01 1.71526657287204E+01 -3.79513792206701E-16 2.03832569374019E-01 2.13796817185812E+01 3.40647334587408E-16 -8.72972636212450E-01 1.05579592336731E+01 2.15659974335428E+00 3.76324263858170E+00 9.80818214416028E+00 -5.30920577963581E-15 2.85835732673563E+00 1.05579592336731E+01 -2.15659974335428E+00 3.76324263858172E+00 Reduced coordinates (xred) 1.63346970150778E-01 1.63346970150777E-01 4.09681598501410E-03 3.35481995635419E-01 3.35481995635419E-01 -1.84404535331383E-02 6.78061180786924E-01 1.65056090284398E-01 1.91445579212233E-02 8.33415618732918E-01 3.41407624147062E-01 -2.27711313576566E-02 1.65056090284398E-01 6.78061180786926E-01 1.91445579212233E-02 3.41407624147061E-01 8.33415618732918E-01 -2.27711313576566E-02 6.74982451701394E-01 6.74982451701394E-01 6.74700554289726E-03 8.41321705397685E-01 8.41321705397685E-01 -2.88960259560649E-02 2.68484331726132E-01 5.62457904450669E-01 1.24566054481646E-01 3.85966294400179E-01 3.85966294400179E-01 9.46136958695693E-02 5.62457904450669E-01 2.68484331726132E-01 1.24566054481647E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.98962E-04 2.84943E-04 (free atoms) 3.13182762350284E-05 4.29746429971881E-21 -7.51926009575069E-05 2.03171419634251E-04 7.57675329471651E-21 1.40983695783669E-04 -2.42753878761787E-05 -8.47215162836859E-05 -3.48352904631571E-04 -3.22206609589925E-05 5.13908819121000E-05 1.10766204014983E-04 -2.42753878761787E-05 8.47215162836859E-05 -3.48352904631571E-04 -3.22206609589925E-05 -5.13908819121000E-05 1.10766204014983E-04 -3.59794789922658E-05 1.60674395707552E-21 1.79560150060295E-04 7.84424038166350E-05 6.87555086181607E-21 1.31565153863836E-04 1.80191945351605E-04 4.02921274907049E-04 5.48609730361641E-04 -5.24344413726517E-04 5.40251805857297E-21 -9.98962458240401E-04 1.80191945351605E-04 -4.02921274907049E-04 5.48609730361641E-04 Reduced forces (fred) -3.97930288487573E-04 -3.97930288487573E-04 2.27163012593323E-03 -2.58149781363323E-03 -2.58149781363323E-03 -4.25923304326948E-03 -3.13076525976302E-04 9.29963102250332E-04 1.05240268662155E-02 7.86401186936762E-04 3.23908062401573E-05 -3.34633784137749E-03 9.29963102250332E-04 -3.13076525976302E-04 1.05240268662155E-02 3.23908062401573E-05 7.86401186936762E-04 -3.34633784137749E-03 4.57155571002067E-04 4.57155571002067E-04 -5.42465935610564E-03 -9.96689860775279E-04 -9.96689860775279E-04 -3.97469116953445E-03 6.66323234678130E-04 -5.24536406430737E-03 -1.65739497636728E-02 6.66232465207230E-03 6.66232465207230E-03 3.01794749206459E-02 -5.24536406430737E-03 6.66323234678130E-04 -1.65739497636728E-02 Scale of Primitive Cell (acell) [bohr] 1.46720654061995E+01 1.46720654061995E+01 3.02108199078921E+01 Real space primitive translations (rprimd) [bohr] 1.27060086417688E+01 -7.33603270309974E+00 0.00000000000000E+00 1.27060086417688E+01 7.33603270309974E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108199078921E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63200345718881E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717426172098E+01 1.46717426172098E+01 3.02108199078921E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.28235413028453E-06 0.00000000000000E+00 -2.51550578231256E-08 0.00000000000000E+00 4.37522726617182E-07 0.00000000000000E+00 -2.51550578231256E-08 0.00000000000000E+00 -6.46814180582403E-07 Total energy (etotal) [Ha]= -6.97162064220713E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.71629E-08 Relative =-3.89621E-10 --- Iteration: ( 89/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716292310865 -6.972E+01 7.690E-06 6.495E-02 1.125E-02 1.143E-02 ETOT 2 -69.716240724485 5.159E-05 1.315E-06 2.624E-02 9.568E-03 2.902E-03 ETOT 3 -69.716197702703 4.302E-05 2.380E-06 7.697E-04 4.162E-03 1.696E-03 ETOT 4 -69.716203517184 -5.814E-06 3.218E-07 1.041E-03 1.195E-03 1.478E-03 ETOT 5 -69.716201862498 1.655E-06 2.005E-07 2.517E-04 4.802E-04 1.301E-03 ETOT 6 -69.716201807648 5.485E-08 3.536E-07 8.269E-06 2.832E-04 1.317E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 2.832E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.87088915E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.10907199E-06 sigma(3 1)= -4.23914507E-08 sigma(3 3)= 1.46902243E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51653862 2 1.90945 1.58122995 3 1.90945 1.51615621 4 1.90945 1.52955867 5 1.90945 1.51615621 6 1.90945 1.52955867 7 1.90945 1.50490628 8 1.90945 1.52722493 9 1.41465 4.64390374 10 1.50737 2.68427601 11 1.41465 4.64390374 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431283495194123 Compensation charge over fine fft grid = 0.431146356877655 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09585 0.00000 0.00014 0.00006 0.00000 -0.00102 -0.00105 -4.09585 33.40100 0.00000 -0.00090 -0.00109 0.00000 0.00676 0.01402 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00090 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85923 0.00000 0.00000 -0.00102 0.00676 0.00000 -1.13707 -0.00002 0.00000 8.87322 0.00019 -0.00105 0.01402 0.00000 -0.00002 -1.13627 0.00000 0.00019 8.86402 Atom # 11 0.65174 -1.87949 -0.00206 0.00217 0.00101 0.01468 -0.01544 -0.00719 -1.87949 5.49082 0.00557 -0.00589 -0.00275 -0.03990 0.04220 0.01969 -0.00206 0.00557 -0.37251 0.00057 0.00110 1.31015 -0.00295 -0.00588 0.00217 -0.00589 0.00057 -0.37064 0.00021 -0.00295 1.30009 -0.00133 0.00101 -0.00275 0.00110 0.00021 -0.36996 -0.00588 -0.00133 1.29656 0.01468 -0.03990 1.31015 -0.00295 -0.00588 -2.09201 0.01469 0.03017 -0.01544 0.04220 -0.00295 1.30009 -0.00133 0.01469 -2.04038 0.00764 -0.00719 0.01969 -0.00588 -0.00133 1.29656 0.03017 0.00764 -2.02281 Augmentation waves occupancies Rhoij: Atom # 1 1.46789 -0.01095 0.00000 0.10523 -0.04454 0.00000 -0.00045 -0.00041 -0.01095 0.00015 0.00000 0.00461 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27488 0.00000 0.00000 0.00906 0.00000 0.00000 0.10523 0.00461 0.00000 0.84654 0.00708 0.00000 0.00365 0.00008 -0.04454 -0.00050 0.00000 0.00708 1.11275 0.00000 0.00010 0.00795 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00365 0.00010 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00008 0.00795 0.00000 0.00000 0.00007 Atom # 11 2.00283 0.02959 0.01354 0.01672 0.01051 0.01119 -0.00909 -0.00417 0.02959 0.00249 0.02983 -0.02804 -0.01325 0.00145 -0.00128 -0.00060 0.01354 0.02983 1.84601 -0.04810 -0.00144 0.05442 -0.00634 -0.00989 0.01672 -0.02804 -0.04810 1.81921 0.09566 -0.00623 0.03448 0.00156 0.01051 -0.01325 -0.00144 0.09566 1.76982 -0.00996 0.00157 0.02762 0.01119 0.00145 0.05442 -0.00623 -0.00996 0.00203 -0.00041 -0.00052 -0.00909 -0.00128 -0.00634 0.03448 0.00157 -0.00041 0.00113 0.00018 -0.00417 -0.00060 -0.00989 0.00156 0.02762 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14935511357764E+00 1.79873013796064E-17 1.26679548201501E-01 8.52269651157609E+00 2.11605977866634E-16 -5.50879019527344E-01 1.07120146987250E+01 -3.76401314947732E+00 5.71277564881253E-01 1.49256853434261E+01 -3.61135177517623E+00 -6.96014970503136E-01 1.07120146987250E+01 3.76401314947732E+00 5.71277564881253E-01 1.49256853434261E+01 3.61135177517623E+00 -6.96014970503136E-01 1.71428785365735E+01 -2.84701912243757E-16 2.09153057590183E-01 2.13695499571283E+01 -1.36942818519500E-16 -8.61254974331690E-01 1.05674071352886E+01 2.15623533588371E+00 3.76331107842465E+00 9.81508887492737E+00 5.33300284560957E-17 2.86220611584533E+00 1.05674071352886E+01 -2.15623533588371E+00 3.76331107842465E+00 Reduced coordinates (xred) 1.63286678126273E-01 1.63286678126273E-01 4.19327442373370E-03 3.35387732300825E-01 3.35387732300825E-01 -1.82348842883553E-02 6.78090760568072E-01 1.64994127717856E-01 1.89101053459633E-02 8.33503280266374E-01 3.41216892760559E-01 -2.30390920695751E-02 1.64994127717856E-01 6.78090760568072E-01 1.89101053459633E-02 3.41216892760559E-01 8.33503280266374E-01 -2.30390920695751E-02 6.74611744027319E-01 6.74611744027319E-01 6.92326566908472E-03 8.40940996863570E-01 8.40940996863570E-01 -2.85087727849640E-02 2.68886709835163E-01 5.62816897254465E-01 1.24570984959708E-01 3.86246347693096E-01 3.86246347693096E-01 9.47431205070098E-02 5.62816897254465E-01 2.68886709835163E-01 1.24570984959708E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31715E-03 3.28043E-04 (free atoms) -3.32075109202287E-05 1.05857270662197E-20 -5.41200448213870E-05 1.56601399201233E-04 -4.82473087285631E-23 1.45714247469627E-04 -5.22655558664889E-05 1.52000669201806E-04 1.45646541537593E-04 -7.10891705623312E-05 3.85863311202415E-05 1.08592643478812E-04 -5.22655558664889E-05 -1.52000669201806E-04 1.45646541537593E-04 -7.10891705623312E-05 -3.85863311202415E-05 1.08592643478812E-04 5.00264128282001E-05 1.05925755888513E-20 1.14358058267173E-04 6.64519589927099E-05 1.09749945910489E-20 -5.77559441909551E-05 3.13544302832153E-04 6.37563276178566E-04 3.30239086694795E-04 -6.20251412908579E-04 2.23485859202530E-21 -1.31715286014686E-03 3.13544302832153E-04 -6.37563276178566E-04 3.30239086694795E-04 Reduced forces (fred) 4.21925893854856E-04 4.21925893854856E-04 1.63497594810735E-03 -1.98973616226838E-03 -1.98973616226838E-03 -4.40205270885615E-03 1.77913042116077E-03 -4.50985627065056E-04 -4.40000730089714E-03 1.18630482216179E-03 6.20175760195896E-04 -3.28060260879703E-03 -4.50985627065056E-04 1.77913042116077E-03 -4.40000730089714E-03 6.20175760195897E-04 1.18630482216179E-03 -3.28060260879703E-03 -6.35622434924280E-04 -6.35622434924280E-04 -3.45477679030300E-03 -8.44321101444729E-04 -8.44321101444730E-04 1.74481709917442E-03 6.93273590776828E-04 -8.66089637065621E-03 -9.97658013131501E-03 7.88075120820851E-03 7.88075120820851E-03 3.97914165338957E-02 -8.66089637065621E-03 6.93273590776829E-04 -9.97658013131501E-03 Scale of Primitive Cell (acell) [bohr] 1.46717515122580E+01 1.46717515122580E+01 3.02101735780759E+01 Real space primitive translations (rprimd) [bohr] 1.27057368096154E+01 -7.33587575612900E+00 0.00000000000000E+00 1.27057368096154E+01 7.33587575612900E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02101735780759E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63164199193625E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714287301741E+01 1.46714287301741E+01 3.02101735780759E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.87088915368021E-06 0.00000000000000E+00 -4.23914507176359E-08 0.00000000000000E+00 2.10907199486759E-06 0.00000000000000E+00 -4.23914507176359E-08 0.00000000000000E+00 1.46902242770678E-06 Total energy (etotal) [Ha]= -6.97162018076482E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.61442E-06 Relative = 6.61887E-08 --- Iteration: ( 90/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716225867430 -6.972E+01 4.784E-06 1.613E-02 8.700E-03 8.386E-03 ETOT 2 -69.716207960110 1.791E-05 1.335E-07 1.254E-03 6.698E-03 1.688E-03 ETOT 3 -69.716206484147 1.476E-06 2.903E-07 5.373E-05 1.978E-03 9.198E-04 ETOT 4 -69.716206739698 -2.556E-07 1.089E-07 3.531E-05 2.295E-04 1.013E-03 ETOT 5 -69.716206742018 -2.320E-09 2.209E-08 2.141E-05 1.410E-04 1.017E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.410E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.97404437E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.27087046E-07 sigma(3 1)= -3.39808711E-08 sigma(3 3)= -8.23996594E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51622781 2 1.90945 1.58215392 3 1.90945 1.51709736 4 1.90945 1.52878207 5 1.90945 1.51709736 6 1.90945 1.52878207 7 1.90945 1.50521443 8 1.90945 1.52822695 9 1.41465 4.64234895 10 1.50737 2.68840489 11 1.41465 4.64234895 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431011145745027 Compensation charge over fine fft grid = 0.431232587113869 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00106 -4.09567 33.39877 0.00000 -0.00088 -0.00109 0.00000 0.00651 0.01407 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85862 0.00000 0.00000 -0.00100 0.00651 0.00000 -1.13703 -0.00002 0.00000 8.87261 0.00020 -0.00106 0.01407 0.00000 -0.00002 -1.13623 0.00000 0.00020 8.86342 Atom # 11 0.65177 -1.87958 -0.00206 0.00218 0.00100 0.01463 -0.01550 -0.00714 -1.87958 5.49113 0.00556 -0.00591 -0.00273 -0.03978 0.04236 0.01955 -0.00206 0.00556 -0.37255 0.00057 0.00110 1.31037 -0.00295 -0.00587 0.00218 -0.00591 0.00057 -0.37068 0.00022 -0.00295 1.30033 -0.00133 0.00100 -0.00273 0.00110 0.00022 -0.37000 -0.00587 -0.00133 1.29681 0.01463 -0.03978 1.31037 -0.00295 -0.00587 -2.09324 0.01467 0.03014 -0.01550 0.04236 -0.00295 1.30033 -0.00133 0.01467 -2.04169 0.00766 -0.00714 0.01955 -0.00587 -0.00133 1.29681 0.03014 0.00766 -2.02413 Augmentation waves occupancies Rhoij: Atom # 1 1.46772 -0.01094 0.00000 0.10585 -0.04480 0.00000 -0.00044 -0.00041 -0.01094 0.00015 0.00000 0.00475 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27515 0.00000 0.00000 0.00906 0.00000 0.00000 0.10585 0.00475 0.00000 0.84691 0.00692 0.00000 0.00364 0.00007 -0.04480 -0.00054 0.00000 0.00692 1.11169 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00279 0.02959 0.01331 0.01669 0.01049 0.01115 -0.00913 -0.00415 0.02959 0.00249 0.02974 -0.02815 -0.01319 0.00145 -0.00128 -0.00060 0.01331 0.02974 1.84559 -0.04763 -0.00120 0.05440 -0.00633 -0.00986 0.01669 -0.02815 -0.04763 1.82035 0.09529 -0.00622 0.03453 0.00154 0.01049 -0.01319 -0.00120 0.09529 1.76948 -0.00993 0.00155 0.02760 0.01115 0.00145 0.05440 -0.00622 -0.00993 0.00203 -0.00041 -0.00052 -0.00913 -0.00128 -0.00633 0.03453 0.00155 -0.00041 0.00113 0.00018 -0.00415 -0.00060 -0.00986 0.00154 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15049147854163E+00 1.19505905639819E-17 1.24315267887992E-01 8.52468650091134E+00 -8.36169971100480E-17 -5.55941099418244E-01 1.07124592758943E+01 -3.76352586525427E+00 5.76943666488655E-01 1.49270350540710E+01 -3.60959225393190E+00 -6.89213399401882E-01 1.07124592758943E+01 3.76352586525428E+00 5.76943666488655E-01 1.49270350540710E+01 3.60959225393191E+00 -6.89213399401883E-01 1.71509237553723E+01 -1.10507360907369E-15 2.05617157391582E-01 2.13776847276617E+01 -4.33376945751477E-16 -8.70752910491324E-01 1.05599438076159E+01 2.15658193750701E+00 3.76288599129624E+00 9.80948960076206E+00 1.32618406487015E-15 2.85874207605251E+00 1.05599438076159E+01 -2.15658193750701E+00 3.76288599129625E+00 Reduced coordinates (xred) 1.63328496440663E-01 1.63328496440663E-01 4.11494029021950E-03 3.35460086117583E-01 3.35460086117583E-01 -1.84021196096865E-02 6.78063002765088E-01 1.65041904573948E-01 1.90973223060596E-02 8.33421669438205E-01 3.41383870726473E-01 -2.28135452220820E-02 1.65041904573948E-01 6.78063002765089E-01 1.90973223060596E-02 3.41383870726473E-01 8.33421669438206E-01 -2.28135452220820E-02 6.74916357259378E-01 6.74916357259378E-01 6.80610145226378E-03 8.41246180603743E-01 8.41246180603743E-01 -2.88226562600098E-02 2.68564618000552E-01 5.62536832761530E-01 1.24554702219188E-01 3.86019148726394E-01 3.86019148726394E-01 9.46267755195858E-02 5.62536832761530E-01 2.68564618000552E-01 1.24554702219188E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01721E-03 2.82910E-04 (free atoms) 2.92291036150768E-05 4.38895528386899E-22 -7.63726749313616E-05 1.87230479199053E-04 -3.23801748118600E-21 1.11567323216310E-04 7.49568072270458E-06 -7.68754710336491E-05 -2.83575128074019E-04 -3.64353843654068E-05 4.32930405587761E-05 1.02648341142246E-04 7.49568072270458E-06 7.68754710336491E-05 -2.83575128074019E-04 -3.64353843654068E-05 -4.32930405587761E-05 1.02648341142246E-04 -1.69304467369474E-05 2.96032194986204E-21 1.49537187949071E-04 7.61600106828936E-05 -2.39122233681295E-21 8.89479150654200E-05 1.58365124524526E-04 4.29493729139925E-04 5.52690705453402E-04 -5.34539988523723E-04 1.48532116662786E-20 -1.01720758834270E-03 1.58365124524526E-04 -4.29493729139925E-04 5.52690705453402E-04 Reduced forces (fred) -3.71383892350530E-04 -3.71383892350530E-04 2.30727273637021E-03 -2.37894343416445E-03 -2.37894343416445E-03 -3.37052805022402E-03 -6.59198756012028E-04 4.68719080735298E-04 8.56700596523431E-03 7.80544631021715E-04 1.45348618604501E-04 -3.10107926904466E-03 4.68719080735298E-04 -6.59198756012028E-04 8.56700596523431E-03 1.45348618604501E-04 7.80544631021715E-04 -3.10107926904466E-03 2.15117620136581E-04 2.15117620136581E-04 -4.51762462344604E-03 -9.67686234287438E-04 -9.67686234287438E-04 -2.68717966958549E-03 1.13858726078643E-03 -5.16294990515828E-03 -1.66971786373061E-02 6.79184501068821E-03 6.79184501068821E-03 3.07305634891182E-02 -5.16294990515828E-03 1.13858726078643E-03 -1.66971786373061E-02 Scale of Primitive Cell (acell) [bohr] 1.46720120420937E+01 1.46720120420937E+01 3.02107100274257E+01 Real space primitive translations (rprimd) [bohr] 1.27059624284532E+01 -7.33600602104685E+00 0.00000000000000E+00 1.27059624284532E+01 7.33600602104685E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107100274257E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63194200454526E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716892542781E+01 1.46716892542781E+01 3.02107100274257E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.97404437286099E-06 0.00000000000000E+00 -3.39808711332389E-08 0.00000000000000E+00 2.27087046215243E-07 0.00000000000000E+00 -3.39808711332389E-08 0.00000000000000E+00 -8.23996593524138E-07 Total energy (etotal) [Ha]= -6.97162067420175E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.93437E-06 Relative =-7.07779E-08 --- Iteration: ( 91/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211186710 -6.972E+01 5.327E-07 2.213E-03 3.362E-03 3.204E-03 ETOT 2 -69.716207108862 4.078E-06 2.527E-08 1.375E-04 2.715E-03 9.870E-04 ETOT 3 -69.716206871096 2.378E-07 3.026E-08 6.159E-06 6.989E-04 9.025E-04 ETOT 4 -69.716206919569 -4.847E-08 1.322E-08 4.436E-06 6.358E-05 9.170E-04 ETOT 5 -69.716206929637 -1.007E-08 8.885E-09 1.383E-06 4.668E-05 9.244E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 4.668E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.27025574E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.50790441E-07 sigma(3 1)= -2.66989902E-08 sigma(3 3)= -6.92235669E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51623682 2 1.90945 1.58229614 3 1.90945 1.51744899 4 1.90945 1.52867612 5 1.90945 1.51744899 6 1.90945 1.52867612 7 1.90945 1.50641552 8 1.90945 1.52711699 9 1.41465 4.64099676 10 1.50737 2.68924088 11 1.41465 4.64099676 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431234806028443 Compensation charge over fine fft grid = 0.431298125661719 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09567 33.39878 0.00000 -0.00087 -0.00110 0.00000 0.00640 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85860 0.00000 0.00000 -0.00099 0.00640 0.00000 -1.13702 -0.00002 0.00000 8.87259 0.00020 -0.00106 0.01416 0.00000 -0.00002 -1.13622 0.00000 0.00020 8.86340 Atom # 11 0.65177 -1.87959 -0.00206 0.00218 0.00100 0.01462 -0.01552 -0.00713 -1.87959 5.49117 0.00555 -0.00592 -0.00272 -0.03974 0.04241 0.01951 -0.00206 0.00555 -0.37257 0.00057 0.00109 1.31044 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37070 0.00022 -0.00295 1.30040 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.37002 -0.00587 -0.00133 1.29687 0.01462 -0.03974 1.31044 -0.00295 -0.00587 -2.09357 0.01470 0.03012 -0.01552 0.04241 -0.00295 1.30040 -0.00133 0.01470 -2.04203 0.00766 -0.00713 0.01951 -0.00587 -0.00133 1.29687 0.03012 0.00766 -2.02447 Augmentation waves occupancies Rhoij: Atom # 1 1.46765 -0.01094 0.00000 0.10590 -0.04492 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00477 -0.00056 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27516 0.00000 0.00000 0.00906 0.00000 0.00000 0.10590 0.00477 0.00000 0.84705 0.00681 0.00000 0.00364 0.00007 -0.04492 -0.00056 0.00000 0.00681 1.11149 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00283 0.02961 0.01326 0.01668 0.01049 0.01113 -0.00915 -0.00414 0.02961 0.00249 0.02971 -0.02818 -0.01314 0.00145 -0.00129 -0.00060 0.01326 0.02971 1.84552 -0.04750 -0.00112 0.05441 -0.00633 -0.00985 0.01668 -0.02818 -0.04750 1.82078 0.09518 -0.00622 0.03456 0.00153 0.01049 -0.01314 -0.00112 0.09518 1.76933 -0.00992 0.00155 0.02761 0.01113 0.00145 0.05441 -0.00622 -0.00992 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00633 0.03456 0.00155 -0.00041 0.00113 0.00018 -0.00414 -0.00060 -0.00985 0.00153 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15177900252241E+00 3.24821109354255E-16 1.23275655195127E-01 8.52615152926122E+00 7.19493487782363E-17 -5.58040844731171E-01 1.07128789590263E+01 -3.76367202632755E+00 5.78747623315817E-01 1.49274944452290E+01 -3.60958512715533E+00 -6.87721974566330E-01 1.07128789590263E+01 3.76367202632757E+00 5.78747623315816E-01 1.49274944452290E+01 3.60958512715533E+00 -6.87721974566331E-01 1.71523582543675E+01 -5.29152776654375E-16 2.04481892690503E-01 2.13793404525038E+01 9.55245190499957E-18 -8.71760257677771E-01 1.05573923434501E+01 2.15660591279479E+00 3.76289665590844E+00 9.80786429607519E+00 9.70093185016319E-15 2.85747123878268E+00 1.05573923434501E+01 -2.15660591279479E+00 3.76289665590844E+00 Reduced coordinates (xred) 1.63378093865725E-01 1.63378093865725E-01 4.08050154077295E-03 3.35515542617930E-01 3.35515542617930E-01 -1.84715021237201E-02 6.78085044294457E-01 1.65047378253363E-01 1.91569094880967E-02 8.33433809719334E-01 3.41400201036544E-01 -2.27640288944272E-02 1.65047378253362E-01 6.78085044294458E-01 1.91569094880967E-02 3.41400201036544E-01 8.33433809719335E-01 -2.27640288944273E-02 6.74968391910564E-01 6.74968391910564E-01 6.76847895769083E-03 8.41305832780199E-01 8.41305832780199E-01 -2.88558115469613E-02 2.68460823621850E-01 5.62434383573689E-01 1.24554240477569E-01 3.85952665739900E-01 3.85952665739901E-01 9.45840910284449E-02 5.62434383573689E-01 2.68460823621850E-01 1.24554240477569E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.24394E-04 2.74024E-04 (free atoms) 3.02005234974082E-05 -7.77512271564058E-23 -5.30572317098586E-05 1.82471997227779E-04 5.86684865962944E-21 9.94460433038756E-05 -1.60993907201020E-05 -1.08046745761156E-04 -3.89344199836961E-04 -2.32977777315075E-05 5.29552617381712E-05 1.23853001341156E-04 -1.60993907201020E-05 1.08046745761156E-04 -3.89344199836961E-04 -2.32977777315075E-05 -5.29552617381712E-05 1.23853001341156E-04 -2.67243641592665E-05 -2.59548683495699E-21 1.82772736998933E-04 8.38468799712254E-05 1.09498546846061E-21 1.07966635113346E-04 1.54957104773294E-04 3.42874858260912E-04 5.59124030686218E-04 -5.00914909180515E-04 -1.52415205658709E-20 -9.24393848087121E-04 1.54957104773294E-04 -3.42874858260912E-04 5.59124030686218E-04 Reduced forces (fred) -3.83729226957362E-04 -3.83729226957362E-04 1.60290712710613E-03 -2.31849750695846E-03 -2.31849750695846E-03 -3.00435522995196E-03 -5.88077170624206E-04 9.97196354007860E-04 1.17624416635393E-02 6.84505285019910E-04 -9.24600352411736E-05 -3.74171158512093E-03 9.97196354007860E-04 -5.88077170624206E-04 1.17624416635393E-02 -9.24600352411736E-05 6.84505285019909E-04 -3.74171158512093E-03 3.39560988094873E-04 3.39560988094873E-04 -5.52173027756831E-03 -1.06536227548858E-03 -1.06536227548858E-03 -3.26177004219186E-03 5.46456447920005E-04 -4.48424050860425E-03 -1.68916444533746E-02 6.36464764883139E-03 6.36464764883139E-03 2.79267771725185E-02 -4.48424050860425E-03 5.46456447920004E-04 -1.68916444533746E-02 Scale of Primitive Cell (acell) [bohr] 1.46721080164359E+01 1.46721080164359E+01 3.02109076453812E+01 Real space primitive translations (rprimd) [bohr] 1.27060455422335E+01 -7.33605400821795E+00 0.00000000000000E+00 1.27060455422335E+01 7.33605400821795E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109076453812E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63205252629171E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717852265088E+01 1.46717852265088E+01 3.02109076453812E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.27025574047167E-06 0.00000000000000E+00 -2.66989902291157E-08 0.00000000000000E+00 4.50790440954414E-07 0.00000000000000E+00 -2.66989902291157E-08 0.00000000000000E+00 -6.92235669139178E-07 Total energy (etotal) [Ha]= -6.97162069296369E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.87619E-07 Relative =-2.69119E-09 --- Iteration: ( 92/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716207461145 -6.972E+01 1.290E-08 3.773E-05 1.959E-04 8.652E-04 ETOT 2 -69.716207539318 -7.817E-08 6.500E-09 7.270E-06 1.328E-04 8.374E-04 ETOT 3 -69.716207538306 1.012E-09 4.403E-09 1.155E-06 1.354E-04 8.812E-04 At SCF step 3, 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)= 3.50927351E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.83975221E-07 sigma(3 1)= -3.14280271E-08 sigma(3 3)= -4.73093415E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51620644 2 1.90945 1.58214379 3 1.90945 1.51750221 4 1.90945 1.52838068 5 1.90945 1.51750221 6 1.90945 1.52838068 7 1.90945 1.50584740 8 1.90945 1.52710648 9 1.41465 4.63950795 10 1.50737 2.68934310 11 1.41465 4.63950795 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431294226087210 Compensation charge over fine fft grid = 0.431303649869013 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09568 33.39901 0.00000 -0.00087 -0.00110 0.00000 0.00640 0.01415 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85865 0.00000 0.00000 -0.00099 0.00640 0.00000 -1.13703 -0.00002 0.00000 8.87265 0.00021 -0.00106 0.01415 0.00000 -0.00002 -1.13623 0.00000 0.00021 8.86346 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00100 0.01461 -0.01553 -0.00713 -1.87961 5.49123 0.00555 -0.00592 -0.00272 -0.03973 0.04242 0.01952 -0.00205 0.00555 -0.37258 0.00057 0.00109 1.31049 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37071 0.00022 -0.00295 1.30046 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.37003 -0.00587 -0.00133 1.29693 0.01461 -0.03973 1.31049 -0.00295 -0.00587 -2.09386 0.01470 0.03012 -0.01553 0.04242 -0.00295 1.30046 -0.00133 0.01470 -2.04233 0.00766 -0.00713 0.01952 -0.00587 -0.00133 1.29693 0.03012 0.00766 -2.02478 Augmentation waves occupancies Rhoij: Atom # 1 1.46759 -0.01095 0.00000 0.10584 -0.04490 0.00000 -0.00044 -0.00042 -0.01095 0.00015 0.00000 0.00476 -0.00056 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27515 0.00000 0.00000 0.00906 0.00000 0.00000 0.10584 0.00476 0.00000 0.84698 0.00676 0.00000 0.00364 0.00007 -0.04490 -0.00056 0.00000 0.00676 1.11145 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00284 0.02962 0.01324 0.01668 0.01049 0.01113 -0.00915 -0.00413 0.02962 0.00249 0.02970 -0.02817 -0.01313 0.00145 -0.00129 -0.00060 0.01324 0.02970 1.84553 -0.04747 -0.00110 0.05441 -0.00633 -0.00985 0.01668 -0.02817 -0.04747 1.82087 0.09516 -0.00622 0.03456 0.00153 0.01049 -0.01313 -0.00110 0.09516 1.76936 -0.00992 0.00155 0.02761 0.01113 0.00145 0.05441 -0.00622 -0.00992 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00633 0.03456 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00985 0.00153 0.02761 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15209151866249E+00 3.40583984115354E-17 1.23042241977760E-01 8.52647642431541E+00 -1.69952283091142E-16 -5.58600927328495E-01 1.07129149161597E+01 -3.76377510548385E+00 5.78713726275837E-01 1.49276642875278E+01 -3.60955007135394E+00 -6.87387305923084E-01 1.07129149161597E+01 3.76377510548385E+00 5.78713726275837E-01 1.49276642875278E+01 3.60955007135394E+00 -6.87387305923084E-01 1.71522765018506E+01 8.61148059317957E-17 2.05481059790558E-01 2.13790813364658E+01 -1.01837510098181E-16 -8.71228382664999E-01 1.05572157626399E+01 2.15661491216876E+00 3.76251108153292E+00 9.80771939584940E+00 -4.92687292615228E-17 2.85691756956768E+00 1.05572157626399E+01 -2.15661491216876E+00 3.76251108153292E+00 Reduced coordinates (xred) 1.63390134513320E-01 1.63390134513320E-01 4.07276900360315E-03 3.35527799334808E-01 3.35527799334808E-01 -1.84900120937222E-02 6.78092417011407E-01 1.65041507813512E-01 1.91557573110699E-02 8.33436791584146E-01 3.41408736240123E-01 -2.27529153243148E-02 1.65041507813512E-01 6.78092417011407E-01 1.91557573110699E-02 3.41408736240123E-01 8.33436791584146E-01 -2.27529153243148E-02 6.74964112002472E-01 6.74964112002472E-01 6.80154130557681E-03 8.41294311465849E-01 8.41294311465849E-01 -2.88381607401032E-02 2.68452838842145E-01 5.62427162617710E-01 1.24541281614086E-01 3.85946355988063E-01 3.85946355988063E-01 9.45656153216685E-02 5.62427162617710E-01 2.68452838842145E-01 1.24541281614086E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.81186E-04 2.73158E-04 (free atoms) 2.28700841725655E-05 4.97312227548628E-23 -5.61088777075638E-05 1.71040988483541E-04 9.90632544495458E-21 9.40682228172619E-05 -3.40155351791247E-06 -1.08025460895619E-04 -4.04392130388387E-04 -2.60995293149034E-05 5.05762610080703E-05 1.09169142718346E-04 -3.40155351791247E-06 1.08025460895619E-04 -4.04392130388387E-04 -2.60995293149034E-05 -5.05762610080703E-05 1.09169142718346E-04 -2.94693560976706E-05 -1.25095835183506E-21 1.57079206040517E-04 8.03442697460623E-05 1.29694679596501E-21 9.13416778893224E-05 1.40605581422469E-04 3.62570806513646E-04 5.92625995876706E-04 -4.66994983483806E-04 4.46367327821373E-21 -8.81186245452869E-04 1.40605581422469E-04 -3.62570806513646E-04 5.92625995876706E-04 Reduced forces (fred) -2.90588788628071E-04 -2.90588788628071E-04 1.69510279170925E-03 -2.17325801138950E-03 -2.17325801138950E-03 -2.84189086689169E-03 -7.49261501307425E-04 8.35702225247521E-04 1.22170725413422E-02 7.02653096830321E-04 -3.94084362375547E-05 -3.29810408176153E-03 8.35702225247521E-04 -7.49261501307425E-04 1.22170725413422E-02 -3.94084362375547E-05 7.02653096830321E-04 -3.29810408176153E-03 3.74439570289991E-04 3.74439570289991E-04 -4.74551285923972E-03 -1.02085955795134E-03 -1.02085955795134E-03 -2.75951934017609E-03 8.73299472485463E-04 -4.44638694095346E-03 -1.79037974219659E-02 5.93366887161405E-03 5.93366887161405E-03 2.66214781993686E-02 -4.44638694095346E-03 8.73299472485463E-04 -1.79037974219659E-02 Scale of Primitive Cell (acell) [bohr] 1.46721311199629E+01 1.46721311199629E+01 3.02109552171766E+01 Real space primitive translations (rprimd) [bohr] 1.27060655498879E+01 -7.33606555998146E+00 0.00000000000000E+00 1.27060655498879E+01 7.33606555998146E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109552171766E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63207913197423E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718083295276E+01 1.46718083295276E+01 3.02109552171766E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.50927351116464E-06 0.00000000000000E+00 -3.14280271390671E-08 0.00000000000000E+00 6.83975221390344E-07 0.00000000000000E+00 -3.14280271390671E-08 0.00000000000000E+00 -4.73093414845772E-07 Total energy (etotal) [Ha]= -6.97162075383062E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.08669E-07 Relative =-8.73067E-09 --- Iteration: ( 93/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716206166858 -6.972E+01 4.092E-07 2.936E-03 1.878E-03 2.019E-03 ETOT 2 -69.716210759159 -4.592E-06 3.445E-08 1.287E-03 1.953E-03 4.372E-04 ETOT 3 -69.716208963194 1.796E-06 1.204E-07 2.866E-05 1.040E-03 6.647E-04 ETOT 4 -69.716209417350 -4.542E-07 1.601E-08 4.887E-05 2.853E-04 6.955E-04 ETOT 5 -69.716209354777 6.257E-08 6.803E-09 1.146E-05 1.178E-04 6.594E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.178E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.85770253E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.23522627E-06 sigma(3 1)= -3.07597227E-08 sigma(3 3)= -2.32569324E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51428563 2 1.90945 1.58131468 3 1.90945 1.51705153 4 1.90945 1.52895595 5 1.90945 1.51705153 6 1.90945 1.52895595 7 1.90945 1.50343234 8 1.90945 1.52591400 9 1.41465 4.64144441 10 1.50737 2.68795826 11 1.41465 4.64144441 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431151338903670 Compensation charge over fine fft grid = 0.431309299028450 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39948 0.00000 -0.00087 -0.00110 0.00000 0.00635 0.01422 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00635 0.00000 -1.13704 -0.00002 0.00000 8.87278 0.00022 -0.00107 0.01422 0.00000 -0.00002 -1.13624 0.00000 0.00022 8.86358 Atom # 11 0.65178 -1.87962 -0.00205 0.00218 0.00100 0.01461 -0.01551 -0.00713 -1.87962 5.49126 0.00555 -0.00592 -0.00272 -0.03972 0.04239 0.01953 -0.00205 0.00555 -0.37258 0.00057 0.00109 1.31049 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37071 0.00022 -0.00295 1.30046 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.37003 -0.00587 -0.00133 1.29693 0.01461 -0.03972 1.31049 -0.00295 -0.00587 -2.09384 0.01469 0.03010 -0.01551 0.04239 -0.00295 1.30046 -0.00133 0.01469 -2.04236 0.00764 -0.00713 0.01953 -0.00587 -0.00133 1.29693 0.03010 0.00764 -2.02479 Augmentation waves occupancies Rhoij: Atom # 1 1.46761 -0.01094 0.00000 0.10592 -0.04506 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00475 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27502 0.00000 0.00000 0.00906 0.00000 0.00000 0.10592 0.00475 0.00000 0.84698 0.00659 0.00000 0.00364 0.00007 -0.04506 -0.00060 0.00000 0.00659 1.11145 0.00000 0.00009 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00277 0.02958 0.01311 0.01672 0.01053 0.01112 -0.00914 -0.00413 0.02958 0.00249 0.02970 -0.02817 -0.01314 0.00145 -0.00129 -0.00060 0.01311 0.02970 1.84520 -0.04737 -0.00102 0.05438 -0.00632 -0.00985 0.01672 -0.02817 -0.04737 1.82068 0.09514 -0.00621 0.03454 0.00154 0.01053 -0.01314 -0.00102 0.09514 1.76925 -0.00992 0.00155 0.02759 0.01112 0.00145 0.05438 -0.00621 -0.00992 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00632 0.03454 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00985 0.00154 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15335353301086E+00 -1.00556702339469E-16 1.22682520870793E-01 8.52781274463218E+00 -8.14731885226053E-17 -5.59762652863728E-01 1.07128064349172E+01 -3.76394033059166E+00 5.76278220106111E-01 1.49280808680602E+01 -3.60991458077594E+00 -6.87811949402366E-01 1.07128064349172E+01 3.76394033059166E+00 5.76278220106111E-01 1.49280808680602E+01 3.60991458077594E+00 -6.87811949402366E-01 1.71490177910389E+01 4.35591217697976E-16 2.11936931276399E-01 2.13747714633585E+01 -1.29190615868294E-16 -8.65423218486204E-01 1.05587898311731E+01 2.15704988386022E+00 3.76082002307414E+00 9.80891067570082E+00 -4.71135402267822E-17 2.85527940263211E+00 1.05587898311731E+01 -2.15704988386022E+00 3.76082002307414E+00 Reduced coordinates (xred) 1.63439814326247E-01 1.63439814326247E-01 4.06086247341737E-03 3.35580422064698E-01 3.35580422064698E-01 -1.85284679096942E-02 6.78099483666789E-01 1.65025995885939E-01 1.90751427478517E-02 8.33478119644238E-01 3.41400323007511E-01 -2.27669737650547E-02 1.65025995885939E-01 6.78099483666789E-01 1.90751427478517E-02 3.41400323007511E-01 8.33478119644238E-01 -2.27669737650547E-02 6.74835951567329E-01 6.74835951567329E-01 7.01523513572063E-03 8.41124804683982E-01 8.41124804683982E-01 -2.86460096078070E-02 2.68485163794888E-01 5.62518812052928E-01 1.24485320260601E-01 3.85993276718997E-01 3.85993276718997E-01 9.45114014202715E-02 5.62518812052928E-01 2.68485163794888E-01 1.24485320260601E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.59376E-04 1.97476E-04 (free atoms) -1.34669161414330E-06 4.69370751826202E-21 -6.94451568686956E-06 2.76075969699724E-05 3.68517848665133E-21 2.61044442312518E-05 6.21461324585315E-05 -1.74641437416616E-04 -2.99674088425766E-04 -3.28263721397547E-05 2.11522399738159E-05 9.06052753995134E-05 6.21461324585315E-05 1.74641437416616E-04 -2.99674088425766E-04 -3.28263721397547E-05 -2.11522399738159E-05 9.06052753995134E-05 3.55246318834372E-05 3.46383329465350E-21 7.44397651557770E-05 8.09064065070713E-05 6.33094905527597E-22 -1.27476889676582E-06 3.33961605127050E-05 7.08763406765636E-05 4.92594314182027E-04 -2.68123785409301E-04 -2.09984343915580E-20 -6.59375927114942E-04 3.33961605127050E-05 -7.08763406765636E-05 4.92594314182027E-04 Reduced forces (fred) 1.71111500479108E-05 1.71111500479107E-05 2.09800429408523E-04 -3.50783898298765E-04 -3.50783898298765E-04 -7.88640109135712E-04 -2.07081363992555E-03 4.91548147770914E-04 9.05343947213037E-03 5.72268192590474E-04 2.61919788255051E-04 -2.73727161729031E-03 4.91548147770914E-04 -2.07081363992555E-03 9.05343947213037E-03 2.61919788255051E-04 5.72268192590474E-04 -2.73727161729031E-03 -4.51378251836063E-04 -4.51378251836063E-04 -2.24889616482264E-03 -1.02800199172581E-03 -1.02800199172581E-03 3.85119818281609E-05 9.56196667775668E-05 -9.44287182867407E-04 -1.48817431336486E-02 3.40679801921168E-03 3.40679801921168E-03 1.99203744203388E-02 -9.44287182867407E-04 9.56196667775668E-05 -1.48817431336486E-02 Scale of Primitive Cell (acell) [bohr] 1.46721295106145E+01 1.46721295106145E+01 3.02109519034144E+01 Real space primitive translations (rprimd) [bohr] 1.27060641561922E+01 -7.33606475530724E+00 0.00000000000000E+00 1.27060641561922E+01 7.33606475530724E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109519034144E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63207727866949E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718067202145E+01 1.46718067202145E+01 3.02109519034144E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.85770253338061E-06 0.00000000000000E+00 -3.07597226917574E-08 0.00000000000000E+00 1.23522626849533E-06 0.00000000000000E+00 -3.07597226917574E-08 0.00000000000000E+00 -2.32569324093586E-08 Total energy (etotal) [Ha]= -6.97162093547768E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.81647E-06 Relative =-2.60552E-08 --- Iteration: ( 94/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716210089203 -6.972E+01 9.046E-08 4.591E-04 1.273E-03 1.239E-03 ETOT 2 -69.716210044710 4.449E-08 6.460E-09 2.135E-05 9.867E-04 5.045E-04 ETOT 3 -69.716210081366 -3.666E-08 8.717E-09 3.621E-06 2.460E-04 4.844E-04 ETOT 4 -69.716210092553 -1.119E-08 4.215E-09 8.237E-07 5.364E-05 4.636E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.364E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.20334922E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.65462852E-07 sigma(3 1)= -1.97819324E-08 sigma(3 3)= -6.77369417E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51363024 2 1.90945 1.58083908 3 1.90945 1.51742536 4 1.90945 1.52884697 5 1.90945 1.51742536 6 1.90945 1.52884697 7 1.90945 1.50359145 8 1.90945 1.52618231 9 1.41465 4.64050692 10 1.50737 2.68924884 11 1.41465 4.64050692 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431126234419571 Compensation charge over fine fft grid = 0.431135217898442 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09570 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09570 33.39918 0.00000 -0.00086 -0.00111 0.00000 0.00629 0.01425 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85870 0.00000 0.00000 -0.00098 0.00629 0.00000 -1.13703 -0.00002 0.00000 8.87269 0.00022 -0.00107 0.01425 0.00000 -0.00002 -1.13623 0.00000 0.00022 8.86349 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00100 0.01460 -0.01552 -0.00712 -1.87959 5.49118 0.00554 -0.00592 -0.00272 -0.03969 0.04242 0.01949 -0.00205 0.00554 -0.37256 0.00057 0.00109 1.31039 -0.00296 -0.00586 0.00218 -0.00592 0.00057 -0.37069 0.00021 -0.00296 1.30037 -0.00133 0.00100 -0.00272 0.00109 0.00021 -0.37001 -0.00586 -0.00133 1.29685 0.01460 -0.03969 1.31039 -0.00296 -0.00586 -2.09336 0.01471 0.03009 -0.01552 0.04242 -0.00296 1.30037 -0.00133 0.01471 -2.04191 0.00764 -0.00712 0.01949 -0.00586 -0.00133 1.29685 0.03009 0.00764 -2.02436 Augmentation waves occupancies Rhoij: Atom # 1 1.46760 -0.01094 0.00000 0.10601 -0.04505 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00476 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10601 0.00476 0.00000 0.84700 0.00646 0.00000 0.00364 0.00007 -0.04505 -0.00060 0.00000 0.00646 1.11133 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01305 0.01676 0.01056 0.01111 -0.00914 -0.00413 0.02958 0.00249 0.02968 -0.02819 -0.01313 0.00144 -0.00129 -0.00060 0.01305 0.02968 1.84498 -0.04729 -0.00094 0.05437 -0.00633 -0.00984 0.01676 -0.02819 -0.04729 1.82071 0.09506 -0.00622 0.03455 0.00154 0.01056 -0.01313 -0.00094 0.09506 1.76900 -0.00991 0.00155 0.02759 0.01111 0.00144 0.05437 -0.00622 -0.00991 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00633 0.03455 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00984 0.00154 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15445828774328E+00 -2.12337754449150E-15 1.22031103911211E-01 8.52899535946905E+00 -1.09235628884655E-16 -5.61804481063164E-01 1.07130013661695E+01 -3.76411606387630E+00 5.76138156286360E-01 1.49286345480114E+01 -3.60993856730395E+00 -6.86830420698653E-01 1.07130013661695E+01 3.76411606387630E+00 5.76138156286361E-01 1.49286345480114E+01 3.60993856730394E+00 -6.86830420698652E-01 1.71487125317379E+01 -3.51485303018256E-16 2.14422461900973E-01 2.13739957844755E+01 2.91263031221150E-16 -8.64109360219795E-01 1.05579445766116E+01 2.15708609845204E+00 3.76024023157935E+00 9.80842207524178E+00 9.07955804488659E-16 2.85368554647616E+00 1.05579445766116E+01 -2.15708609845204E+00 3.76024023157934E+00 Reduced coordinates (xred) 1.63482645079821E-01 1.63482645079820E-01 4.03928431352928E-03 3.35625639894661E-01 3.35625639894661E-01 -1.85959804910067E-02 6.78116465648439E-01 1.65021040510750E-01 1.90704315746125E-02 8.33498265413371E-01 3.41419133824556E-01 -2.27343952112516E-02 1.65021040510750E-01 6.78116465648439E-01 1.90704315746125E-02 3.41419133824556E-01 8.33498265413370E-01 -2.27343952112516E-02 6.74821286008111E-01 6.74821286008111E-01 7.09747973315974E-03 8.41090973781105E-01 8.41090973781105E-01 -2.86024076816450E-02 2.68448378215733E-01 5.62485806913951E-01 1.24465639461652E-01 3.85972532123041E-01 3.85972532123041E-01 9.44582724746409E-02 5.62485806913951E-01 2.68448378215732E-01 1.24465639461652E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.63578E-04 1.42581E-04 (free atoms) -3.88808447571534E-06 2.16225439290941E-21 1.44822722732703E-05 6.56979837536128E-06 2.40958732796250E-21 3.92586704457194E-05 6.56945104333470E-05 -1.66242335909234E-04 -2.26106382794764E-04 -4.66908165704675E-05 1.61483945490017E-05 8.01873824269108E-05 6.56945104333469E-05 1.66242335909234E-04 -2.26106382794764E-04 -4.66908165704675E-05 -1.61483945490017E-05 8.01873824269108E-05 4.78053969565522E-05 1.73951583548024E-21 4.05290934079348E-05 7.78614789650530E-05 4.92366733439349E-21 -2.52416849899935E-05 -6.47213566320387E-06 -1.49359077172826E-05 3.43193810385048E-04 -1.53411706220602E-04 -8.37991678354956E-21 -4.63577971171321E-04 -6.47213566320387E-06 1.49359077172826E-05 3.43193810385048E-04 Reduced forces (fred) 4.94024450292414E-05 4.94024450292413E-05 -4.37524951321326E-04 -8.34766078564356E-05 -8.34766078564356E-05 -1.18604646781887E-03 -2.05429128245784E-03 3.84847390136429E-04 6.83091591285083E-03 7.11724977251590E-04 4.74792709491072E-04 -2.42254667851210E-03 3.84847390136429E-04 -2.05429128245784E-03 6.83091591285083E-03 4.74792709491072E-04 7.11724977251590E-04 -2.42254667851210E-03 -6.07420828944983E-04 -6.07420828944983E-04 -1.22442730572969E-03 -9.89316836733276E-04 -9.89316836733276E-04 7.62578329430989E-04 -2.73355227043897E-05 1.91806911286756E-04 -1.03682524640584E-02 1.94926664550184E-03 1.94926664550184E-03 1.40051868548782E-02 1.91806911286756E-04 -2.73355227043897E-05 -1.03682524640584E-02 Scale of Primitive Cell (acell) [bohr] 1.46721871974056E+01 1.46721871974056E+01 3.02110706845955E+01 Real space primitive translations (rprimd) [bohr] 1.27061141129533E+01 -7.33609359870282E+00 0.00000000000000E+00 1.27061141129533E+01 7.33609359870282E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110706845955E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214371028248E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718644057366E+01 1.46718644057366E+01 3.02110706845955E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.20334922107020E-06 0.00000000000000E+00 -1.97819324016989E-08 0.00000000000000E+00 5.65462852216426E-07 0.00000000000000E+00 -1.97819324016989E-08 0.00000000000000E+00 -6.77369417139234E-07 Total energy (etotal) [Ha]= -6.97162100925526E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.37776E-07 Relative =-1.05826E-08 --- Iteration: ( 95/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716218433037 -6.972E+01 1.156E-06 5.747E-03 4.671E-03 4.678E-03 ETOT 2 -69.716211946994 6.486E-06 6.090E-08 6.266E-04 3.570E-03 1.108E-03 ETOT 3 -69.716211124516 8.225E-07 1.344E-07 1.300E-04 1.016E-03 5.745E-04 ETOT 4 -69.716211091403 3.311E-08 3.465E-08 5.459E-05 3.651E-04 3.651E-04 ETOT 5 -69.716211073497 1.791E-08 1.015E-08 3.754E-06 1.227E-04 2.612E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.227E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.93220333E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.41227981E-07 sigma(3 1)= 2.58135413E-09 sigma(3 3)= -1.01633090E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51548504 2 1.90945 1.58096055 3 1.90945 1.51751159 4 1.90945 1.53023283 5 1.90945 1.51751159 6 1.90945 1.53023283 7 1.90945 1.50351143 8 1.90945 1.52693528 9 1.41465 4.63914511 10 1.50737 2.69000255 11 1.41465 4.63914511 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431110088913460 Compensation charge over fine fft grid = 0.431155689796558 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00007 0.00000 -0.00096 -0.00108 -4.09568 33.39905 0.00000 -0.00084 -0.00111 0.00000 0.00610 0.01434 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85866 0.00000 0.00000 -0.00096 0.00610 0.00000 -1.13703 -0.00003 0.00000 8.87264 0.00024 -0.00108 0.01434 0.00000 -0.00003 -1.13622 0.00000 0.00024 8.86344 Atom # 11 0.65178 -1.87960 -0.00205 0.00218 0.00099 0.01457 -0.01555 -0.00709 -1.87960 5.49122 0.00553 -0.00593 -0.00271 -0.03962 0.04250 0.01942 -0.00205 0.00553 -0.37256 0.00057 0.00109 1.31040 -0.00296 -0.00586 0.00218 -0.00593 0.00057 -0.37070 0.00021 -0.00296 1.30040 -0.00133 0.00099 -0.00271 0.00109 0.00021 -0.37002 -0.00586 -0.00133 1.29688 0.01457 -0.03962 1.31040 -0.00296 -0.00586 -2.09340 0.01476 0.03006 -0.01555 0.04250 -0.00296 1.30040 -0.00133 0.01476 -2.04205 0.00763 -0.00709 0.01942 -0.00586 -0.00133 1.29688 0.03006 0.00763 -2.02452 Augmentation waves occupancies Rhoij: Atom # 1 1.46744 -0.01094 0.00000 0.10627 -0.04525 0.00000 -0.00043 -0.00043 -0.01094 0.00015 0.00000 0.00481 -0.00066 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27514 0.00000 0.00000 0.00906 0.00000 0.00000 0.10627 0.00481 0.00000 0.84734 0.00615 0.00000 0.00364 0.00006 -0.04525 -0.00066 0.00000 0.00615 1.11106 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01293 0.01682 0.01057 0.01108 -0.00916 -0.00411 0.02956 0.00249 0.02963 -0.02825 -0.01308 0.00144 -0.00129 -0.00059 0.01293 0.02963 1.84466 -0.04705 -0.00073 0.05434 -0.00634 -0.00982 0.01682 -0.02825 -0.04705 1.82116 0.09483 -0.00623 0.03457 0.00153 0.01057 -0.01308 -0.00073 0.09483 1.76862 -0.00990 0.00155 0.02758 0.01108 0.00144 0.05434 -0.00623 -0.00990 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00634 0.03457 0.00155 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15679133260505E+00 6.30301568432695E-17 1.20127015001358E-01 8.53139393850114E+00 -1.72249785935860E-17 -5.66666063269905E-01 1.07135011021930E+01 -3.76446869939836E+00 5.77028157548810E-01 1.49301402257066E+01 -3.60949135435280E+00 -6.82850320424628E-01 1.07135011021930E+01 3.76446869939836E+00 5.77028157548810E-01 1.49301402257066E+01 3.60949135435280E+00 -6.82850320424628E-01 1.71504487679550E+01 1.01069591021747E-16 2.17838425576501E-01 2.13748698774311E+01 2.09411053357766E-16 -8.64532303896603E-01 1.05542989728357E+01 2.15706102545703E+00 3.75917426275100E+00 9.80594949544063E+00 -1.54704466853757E-16 2.84995787874150E+00 1.05542989728357E+01 -2.15706102545703E+00 3.75917426275100E+00 Reduced coordinates (xred) 1.63572504848979E-01 1.63572504848979E-01 3.97621075822987E-03 3.35716028232639E-01 3.35716028232639E-01 -1.87566776471728E-02 6.78152088140691E-01 1.65014706036467E-01 1.90996635338121E-02 8.33517107808669E-01 3.41504796855879E-01 -2.26023829053142E-02 1.65014706036467E-01 6.78152088140691E-01 1.90996635338121E-02 3.41504796855879E-01 8.33517107808669E-01 -2.26023829053142E-02 6.74881570853445E-01 6.74881570853445E-01 7.21046378554690E-03 8.41115352422863E-01 8.41115352422863E-01 -2.86160664822319E-02 2.68303432886760E-01 5.62333941845163E-01 1.24428873434026E-01 3.85870637481962E-01 3.85870637481962E-01 9.43337614592840E-02 5.62333941845163E-01 2.68303432886760E-01 1.24428873434026E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.61243E-04 1.17499E-04 (free atoms) -2.92941811345042E-06 3.63045051760322E-21 6.07976424917055E-05 3.95801374891587E-06 3.40469400842144E-21 4.55842127821993E-05 8.24023948992226E-05 -2.13594322350724E-04 -2.61243222596331E-04 -5.58037981946093E-05 7.55927958484586E-06 5.76439417452757E-05 8.24023948992226E-05 2.13594322350724E-04 -2.61243222596331E-04 -5.58037981946093E-05 -7.55927958484586E-06 5.76439417452757E-05 7.00788923208537E-05 1.72070793967773E-21 -2.16673951217636E-06 7.35893551118500E-05 1.05610327992880E-21 -4.23656306848624E-05 -1.30540758988446E-04 -1.64626809303216E-04 2.07607353318707E-04 6.31874814994961E-05 5.50407418836696E-21 -6.98656300121700E-05 -1.30540758988446E-04 1.64626809303216E-04 2.07607353318707E-04 Reduced forces (fred) 3.72219641522564E-05 3.72219641522564E-05 -1.83678375109564E-03 -5.02915733332300E-05 -5.02915733332301E-05 -1.37716427666176E-03 -2.61399330667060E-03 5.19939900694859E-04 7.89253146475651E-03 7.64514115827920E-04 6.53601629700088E-04 -1.74150594015666E-03 5.19939900694859E-04 -2.61399330667060E-03 7.89253146475651E-03 6.53601629700088E-04 7.64514115827920E-04 -1.74150594015666E-03 -8.90441008000818E-04 -8.90441008000818E-04 6.54603001977486E-05 -9.35045880062045E-04 -9.35045880062045E-04 1.27992630729868E-03 4.50953469106199E-04 2.86641760139156E-03 -6.27211512742123E-03 -8.02876912806190E-04 -8.02876912806190E-04 2.11074062590373E-03 2.86641760139156E-03 4.50953469106199E-04 -6.27211512742123E-03 Scale of Primitive Cell (acell) [bohr] 1.46723619470536E+01 1.46723619470536E+01 3.02114305064745E+01 Real space primitive translations (rprimd) [bohr] 1.27062654461484E+01 -7.33618097352679E+00 0.00000000000000E+00 1.27062654461484E+01 7.33618097352679E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02114305064745E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63234495366350E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720391515400E+01 1.46720391515400E+01 3.02114305064745E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.93220333392991E-06 0.00000000000000E+00 2.58135413489222E-09 0.00000000000000E+00 3.41227981422371E-07 0.00000000000000E+00 2.58135413489222E-09 0.00000000000000E+00 -1.01633089778723E-06 Total energy (etotal) [Ha]= -6.97162110734974E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.80945E-07 Relative =-1.40705E-08 --- Iteration: ( 96/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716215167442 -6.972E+01 5.460E-07 2.387E-03 3.213E-03 3.344E-03 ETOT 2 -69.716212053023 3.114E-06 4.086E-08 2.726E-04 2.538E-03 8.061E-04 ETOT 3 -69.716211689461 3.636E-07 6.935E-08 5.004E-05 6.731E-04 4.052E-04 ETOT 4 -69.716211684788 4.673E-09 1.595E-08 2.304E-05 2.336E-04 3.543E-04 ETOT 5 -69.716211679540 5.248E-09 5.983E-09 1.802E-06 7.558E-05 2.876E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.558E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.27264337E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.47911898E-07 sigma(3 1)= -1.42518093E-09 sigma(3 3)= -7.46948120E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51586562 2 1.90945 1.58036286 3 1.90945 1.51749260 4 1.90945 1.53072931 5 1.90945 1.51749260 6 1.90945 1.53072931 7 1.90945 1.50516662 8 1.90945 1.52672461 9 1.41465 4.63986110 10 1.50737 2.69154598 11 1.41465 4.63986110 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431095469181793 Compensation charge over fine fft grid = 0.431128312385020 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00007 0.00000 -0.00095 -0.00108 -4.09572 33.39943 0.00000 -0.00084 -0.00112 0.00000 0.00603 0.01434 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13703 -0.00003 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85876 0.00000 0.00000 -0.00095 0.00603 0.00000 -1.13703 -0.00003 0.00000 8.87275 0.00025 -0.00108 0.01434 0.00000 -0.00003 -1.13623 0.00000 0.00025 8.86355 Atom # 11 0.65178 -1.87962 -0.00205 0.00219 0.00099 0.01456 -0.01557 -0.00708 -1.87962 5.49128 0.00553 -0.00594 -0.00270 -0.03960 0.04254 0.01938 -0.00205 0.00553 -0.37257 0.00057 0.00109 1.31046 -0.00297 -0.00585 0.00219 -0.00594 0.00057 -0.37071 0.00021 -0.00297 1.30046 -0.00133 0.00099 -0.00270 0.00109 0.00021 -0.37003 -0.00585 -0.00133 1.29695 0.01456 -0.03960 1.31046 -0.00297 -0.00585 -2.09370 0.01480 0.03005 -0.01557 0.04254 -0.00297 1.30046 -0.00133 0.01480 -2.04236 0.00763 -0.00708 0.01938 -0.00585 -0.00133 1.29695 0.03005 0.00763 -2.02487 Augmentation waves occupancies Rhoij: Atom # 1 1.46717 -0.01095 0.00000 0.10613 -0.04508 0.00000 -0.00043 -0.00043 -0.01095 0.00015 0.00000 0.00480 -0.00064 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27525 0.00000 0.00000 0.00907 0.00000 0.00000 0.10613 0.00480 0.00000 0.84761 0.00598 0.00000 0.00364 0.00006 -0.04508 -0.00064 0.00000 0.00598 1.11105 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01292 0.01685 0.01056 0.01108 -0.00917 -0.00410 0.02957 0.00249 0.02962 -0.02827 -0.01305 0.00144 -0.00129 -0.00059 0.01292 0.02962 1.84462 -0.04701 -0.00067 0.05433 -0.00635 -0.00982 0.01685 -0.02827 -0.04701 1.82140 0.09474 -0.00625 0.03458 0.00153 0.01056 -0.01305 -0.00067 0.09474 1.76844 -0.00989 0.00154 0.02758 0.01108 0.00144 0.05433 -0.00625 -0.00989 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00635 0.03458 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15786092798217E+00 1.23605651999705E-15 1.19060178845067E-01 8.53226600323470E+00 -9.96240728277518E-17 -5.68810544241160E-01 1.07137344690839E+01 -3.76462308208606E+00 5.77602427023416E-01 1.49310312315258E+01 -3.60907240033674E+00 -6.80018058543654E-01 1.07137344690839E+01 3.76462308208605E+00 5.77602427023417E-01 1.49310312315258E+01 3.60907240033674E+00 -6.80018058543654E-01 1.71524696506844E+01 -2.06799873571843E-16 2.18175172743004E-01 2.13765473944188E+01 2.11496321682332E-16 -8.66592147990748E-01 1.05516587090955E+01 2.15692272400969E+00 3.75900181122668E+00 9.80417257406643E+00 -4.13506874931160E-15 2.84848061044868E+00 1.05516587090955E+01 -2.15692272400969E+00 3.75900181122669E+00 Reduced coordinates (xred) 1.63613574606855E-01 1.63613574606855E-01 3.94087386625545E-03 3.35748252398441E-01 3.35748252398441E-01 -1.88275427636266E-02 6.78167567396499E-01 1.65012338924319E-01 1.91185527505750E-02 8.33518421584673E-01 3.41566284070498E-01 -2.25084946242502E-02 1.65012338924319E-01 6.78167567396498E-01 1.91185527505750E-02 3.41566284070498E-01 8.33518421584674E-01 -2.25084946242502E-02 6.74956888047242E-01 6.74956888047242E-01 7.22156513511989E-03 8.41176122177577E-01 8.41176122177577E-01 -2.86840686940595E-02 2.68207291444658E-01 5.62217116359908E-01 1.24422389960856E-01 3.85798310402838E-01 3.85798310402838E-01 9.42842762806558E-02 5.62217116359908E-01 2.68207291444658E-01 1.24422389960856E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.87600E-04 1.17399E-04 (free atoms) -4.46522585987305E-06 -1.38376958173877E-21 7.92872894244988E-05 3.77405539989315E-05 -1.71222515669417E-21 3.77583119882775E-05 6.61112392146014E-05 -2.13127667947290E-04 -2.87600041073605E-04 -6.14463585998732E-05 5.66597921583611E-06 4.39062724762950E-05 6.61112392146014E-05 2.13127667947290E-04 -2.87600041073605E-04 -6.14463585998732E-05 -5.66597921583611E-06 4.39062724762950E-05 6.85337884072666E-05 -3.77109864164491E-21 -1.05214623925587E-06 6.40438285012070E-05 -4.35862332786397E-21 -3.72560155159145E-05 -1.40286761665866E-04 -1.46400312208529E-04 1.77020317602446E-04 1.05390817054743E-04 -2.11458083060621E-21 5.46094623321210E-05 -1.40286761665866E-04 1.46400312208529E-04 1.77020317602446E-04 Reduced forces (fred) 5.67366985960464E-05 5.67366985960464E-05 -2.39539736093891E-03 -4.79544485381545E-04 -4.79544485381545E-04 -1.14073972696917E-03 -2.40358507442563E-03 7.23520696568334E-04 8.68886279748097E-03 8.22325516147313E-04 7.39191700276184E-04 -1.32647956541045E-03 7.23520696568334E-04 -2.40358507442563E-03 8.68886279748097E-03 7.39191700276184E-04 8.22325516147313E-04 -1.32647956541045E-03 -8.70813933837348E-04 -8.70813933837348E-04 3.17870410645741E-05 -8.13762955926528E-04 -8.13762955926528E-04 1.12556453743954E-03 7.08506062279569E-04 2.85655781732356E-03 -5.34807034892084E-03 -1.33913204161995E-03 -1.33913204161995E-03 -1.64984025689540E-03 2.85655781732356E-03 7.08506062279569E-04 -5.34807034892084E-03 Scale of Primitive Cell (acell) [bohr] 1.46724533755390E+01 1.46724533755390E+01 3.02116187641894E+01 Real space primitive translations (rprimd) [bohr] 1.27063446232168E+01 -7.33622668776949E+00 0.00000000000000E+00 1.27063446232168E+01 7.33622668776949E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116187641894E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63245024549976E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721305780139E+01 1.46721305780139E+01 3.02116187641894E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.27264337280954E-06 0.00000000000000E+00 -1.42518092668111E-09 0.00000000000000E+00 6.47911897938585E-07 0.00000000000000E+00 -1.42518092668111E-09 0.00000000000000E+00 -7.46948119617155E-07 Total energy (etotal) [Ha]= -6.97162116795398E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.06042E-07 Relative =-8.69299E-09 --- Iteration: ( 97/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716218231539 -6.972E+01 1.088E-06 5.249E-03 4.310E-03 4.450E-03 ETOT 2 -69.716213882443 4.349E-06 9.891E-08 1.017E-03 3.390E-03 1.060E-03 ETOT 3 -69.716212488969 1.393E-06 1.404E-07 8.368E-05 9.106E-04 4.947E-04 ETOT 4 -69.716212674434 -1.855E-07 2.777E-08 6.401E-05 3.708E-04 3.813E-04 ETOT 5 -69.716212618487 5.595E-08 1.074E-08 6.229E-06 1.324E-04 2.744E-04 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)= 3.31906456E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.59854432E-07 sigma(3 1)= -2.40057196E-08 sigma(3 3)= -6.42296697E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51590344 2 1.90945 1.57996984 3 1.90945 1.51755385 4 1.90945 1.52996822 5 1.90945 1.51755385 6 1.90945 1.52996822 7 1.90945 1.50408893 8 1.90945 1.52748642 9 1.41465 4.63939994 10 1.50737 2.69021847 11 1.41465 4.63939994 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431089658199853 Compensation charge over fine fft grid = 0.431213109615482 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00007 0.00000 -0.00094 -0.00108 -4.09572 33.39952 0.00000 -0.00083 -0.00111 0.00000 0.00594 0.01430 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00083 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00094 0.00594 0.00000 -1.13704 -0.00003 0.00000 8.87279 0.00026 -0.00108 0.01430 0.00000 -0.00003 -1.13624 0.00000 0.00026 8.86359 Atom # 11 0.65178 -1.87962 -0.00205 0.00219 0.00099 0.01457 -0.01558 -0.00706 -1.87962 5.49127 0.00553 -0.00594 -0.00270 -0.03961 0.04256 0.01933 -0.00205 0.00553 -0.37257 0.00057 0.00109 1.31045 -0.00298 -0.00585 0.00219 -0.00594 0.00057 -0.37070 0.00022 -0.00298 1.30045 -0.00133 0.00099 -0.00270 0.00109 0.00022 -0.37003 -0.00585 -0.00133 1.29695 0.01457 -0.03961 1.31045 -0.00298 -0.00585 -2.09365 0.01485 0.03005 -0.01558 0.04256 -0.00298 1.30045 -0.00133 0.01485 -2.04230 0.00764 -0.00706 0.01933 -0.00585 -0.00133 1.29695 0.03005 0.00764 -2.02487 Augmentation waves occupancies Rhoij: Atom # 1 1.46674 -0.01096 0.00000 0.10591 -0.04478 0.00000 -0.00042 -0.00043 -0.01096 0.00015 0.00000 0.00480 -0.00062 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27548 0.00000 0.00000 0.00907 0.00000 0.00000 0.10591 0.00480 0.00000 0.84812 0.00578 0.00000 0.00364 0.00005 -0.04478 -0.00062 0.00000 0.00578 1.11130 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02956 0.01300 0.01687 0.01052 0.01109 -0.00917 -0.00409 0.02956 0.00249 0.02962 -0.02829 -0.01303 0.00144 -0.00129 -0.00059 0.01300 0.02962 1.84475 -0.04710 -0.00064 0.05433 -0.00638 -0.00981 0.01687 -0.02829 -0.04710 1.82158 0.09468 -0.00627 0.03458 0.00152 0.01052 -0.01303 -0.00064 0.09468 1.76825 -0.00988 0.00154 0.02757 0.01109 0.00144 0.05433 -0.00627 -0.00988 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00638 0.03458 0.00154 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15867237460024E+00 -7.50697330102963E-17 1.17946043739979E-01 8.53240763527233E+00 -3.88289109153674E-17 -5.70519917190250E-01 1.07137586244218E+01 -3.76472425998014E+00 5.77461595581303E-01 1.49322869145924E+01 -3.60812244342845E+00 -6.75272100025699E-01 1.07137586244218E+01 3.76472425998014E+00 5.77461595581303E-01 1.49322869145924E+01 3.60812244342845E+00 -6.75272100025699E-01 1.71564275065982E+01 8.30517986773052E-18 2.17690002739456E-01 2.13799159724023E+01 -1.32749710995336E-16 -8.71878396619053E-01 1.05479117376552E+01 2.15658529017614E+00 3.75920101952579E+00 9.80159455409555E+00 -1.43380287598777E-16 2.84751898710383E+00 1.05479117376552E+01 -2.15658529017614E+00 3.75920101952579E+00 Reduced coordinates (xred) 1.63644564313500E-01 1.63644564313500E-01 3.90397371292335E-03 3.35751894894953E-01 3.35751894894953E-01 -1.88840141541345E-02 6.78171513780306E-01 1.65005444790299E-01 1.91137813349819E-02 8.33498295859271E-01 3.41678475106033E-01 -2.23512755831189E-02 1.65005444790299E-01 6.78171513780306E-01 1.91137813349819E-02 3.41678475106033E-01 8.33498295859271E-01 -2.23512755831189E-02 6.75108749042368E-01 6.75108749042368E-01 7.20546464563591E-03 8.41303839112676E-01 8.41303839112676E-01 -2.88588767654678E-02 2.68081302687203E-01 5.62043441578937E-01 1.24428268184876E-01 3.85694646247945E-01 3.85694646247945E-01 9.42519046862726E-02 5.62043441578937E-01 2.68081302687203E-01 1.24428268184876E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.74360E-04 1.03693E-04 (free atoms) -2.28039325634870E-05 1.45834426667528E-21 9.19390097077673E-05 1.21990921913006E-04 1.33447391253373E-21 1.84574059393787E-05 4.67320663019488E-05 -1.76713426139246E-04 -2.74359833013763E-04 -6.11313090134924E-05 7.42524046463066E-07 1.16705206387730E-05 4.67320663019488E-05 1.76713426139246E-04 -2.74359833013763E-04 -6.11313090134924E-05 -7.42524046463076E-07 1.16705206387730E-05 4.75221083423945E-05 5.81599510078990E-22 6.02310946807836E-06 2.55936533228579E-05 3.24636707173612E-22 -1.50850103690381E-05 -1.17069348956010E-04 8.04116856233730E-07 1.74931601289253E-04 9.06344323203351E-05 -2.53350049630549E-21 7.41809074252880E-05 -1.17069348956010E-04 -8.04116856233725E-07 1.74931601289253E-04 Reduced forces (fred) 2.89756292186836E-04 2.89756292186836E-04 -2.77764228393912E-03 -1.55006760853889E-03 -1.55006760853889E-03 -5.57631318327285E-04 -1.89021436217143E-03 7.02620054024476E-04 8.28890234532429E-03 7.82207302475792E-04 7.71312590372788E-04 -3.52587347904635E-04 7.02620054024476E-04 -1.89021436217143E-03 8.28890234532429E-03 7.71312590372788E-04 7.82207302475792E-04 -3.52587347904635E-04 -6.03835758234140E-04 -6.03835758234140E-04 -1.81968933453882E-04 -3.25203649401278E-04 -3.25203649401278E-04 4.55745203128508E-04 1.49343126430720E-03 1.48163282937763E-03 -5.28499723982951E-03 -1.15163895439898E-03 -1.15163895439898E-03 -2.24113818258852E-03 1.48163282937763E-03 1.49343126430720E-03 -5.28499723982951E-03 Scale of Primitive Cell (acell) [bohr] 1.46725377513354E+01 1.46725377513354E+01 3.02117924999192E+01 Real space primitive translations (rprimd) [bohr] 1.27064176926565E+01 -7.33626887566771E+00 0.00000000000000E+00 1.27064176926565E+01 7.33626887566771E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117924999192E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63254741640830E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722149519541E+01 1.46722149519541E+01 3.02117924999192E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.31906455910845E-06 0.00000000000000E+00 -2.40057195556767E-08 0.00000000000000E+00 6.59854432432286E-07 0.00000000000000E+00 -2.40057195556767E-08 0.00000000000000E+00 -6.42296696550193E-07 Total energy (etotal) [Ha]= -6.97162126184871E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.38947E-07 Relative =-1.34681E-08 --- Iteration: ( 98/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716222233461 -6.972E+01 8.831E-07 6.105E-03 3.871E-03 3.988E-03 ETOT 2 -69.716215749004 6.484E-06 1.397E-07 1.624E-03 3.584E-03 9.427E-04 ETOT 3 -69.716213137316 2.612E-06 2.007E-07 7.500E-05 9.938E-04 5.901E-04 ETOT 4 -69.716213481147 -3.438E-07 2.851E-08 8.189E-05 4.047E-04 3.003E-04 ETOT 5 -69.716213379338 1.018E-07 1.600E-08 1.045E-05 1.538E-04 2.077E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.538E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.50282440E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.05934915E-07 sigma(3 1)= -5.91226033E-08 sigma(3 3)= -3.22122919E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51639572 2 1.90945 1.57974228 3 1.90945 1.51760674 4 1.90945 1.52949693 5 1.90945 1.51760674 6 1.90945 1.52949693 7 1.90945 1.50430571 8 1.90945 1.52781632 9 1.41465 4.63820535 10 1.50737 2.69043341 11 1.41465 4.63820535 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431076641644292 Compensation charge over fine fft grid = 0.431254087342706 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09575 0.00000 0.00013 0.00007 0.00000 -0.00094 -0.00108 -4.09575 33.39987 0.00000 -0.00082 -0.00111 0.00000 0.00591 0.01426 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00013 -0.00082 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85891 0.00000 0.00000 -0.00094 0.00591 0.00000 -1.13705 -0.00003 0.00000 8.87290 0.00027 -0.00108 0.01426 0.00000 -0.00003 -1.13625 0.00000 0.00027 8.86370 Atom # 11 0.65178 -1.87961 -0.00205 0.00219 0.00099 0.01458 -0.01558 -0.00704 -1.87961 5.49122 0.00554 -0.00594 -0.00269 -0.03966 0.04256 0.01929 -0.00205 0.00554 -0.37256 0.00058 0.00109 1.31040 -0.00299 -0.00585 0.00219 -0.00594 0.00058 -0.37069 0.00022 -0.00299 1.30039 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29690 0.01458 -0.03966 1.31040 -0.00299 -0.00585 -2.09338 0.01491 0.03004 -0.01558 0.04256 -0.00299 1.30039 -0.00134 0.01491 -2.04199 0.00766 -0.00704 0.01929 -0.00585 -0.00134 1.29690 0.03004 0.00766 -2.02465 Augmentation waves occupancies Rhoij: Atom # 1 1.46636 -0.01096 0.00000 0.10556 -0.04450 0.00000 -0.00042 -0.00042 -0.01096 0.00015 0.00000 0.00478 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27561 0.00000 0.00000 0.00908 0.00000 0.00000 0.10556 0.00478 0.00000 0.84855 0.00560 0.00000 0.00364 0.00005 -0.04450 -0.00060 0.00000 0.00560 1.11171 0.00000 0.00007 0.00795 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02956 0.01313 0.01691 0.01047 0.01110 -0.00917 -0.00409 0.02956 0.00249 0.02965 -0.02829 -0.01300 0.00144 -0.00129 -0.00059 0.01313 0.02965 1.84494 -0.04734 -0.00065 0.05433 -0.00641 -0.00981 0.01691 -0.02829 -0.04734 1.82154 0.09469 -0.00630 0.03457 0.00152 0.01047 -0.01300 -0.00065 0.09469 1.76801 -0.00988 0.00153 0.02757 0.01110 0.00144 0.05433 -0.00630 -0.00988 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00641 0.03457 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15947737624875E+00 -2.91187330835410E-15 1.17316714944724E-01 8.53249876993203E+00 -2.09805626329571E-16 -5.71424002666830E-01 1.07136707768872E+01 -3.76483384611058E+00 5.76312762776052E-01 1.49333043050124E+01 -3.60742002587338E+00 -6.71211850400343E-01 1.07136707768872E+01 3.76483384611059E+00 5.76312762776052E-01 1.49333043050124E+01 3.60742002587338E+00 -6.71211850400343E-01 1.71597168796170E+01 -4.34709631603228E-16 2.16985190225402E-01 2.13826408816068E+01 -2.29575492950715E-16 -8.76766744491056E-01 1.05446297342004E+01 2.15626779913232E+00 3.75986619034444E+00 9.79964087775387E+00 1.01686184854468E-14 2.84750949368021E+00 1.05446297342004E+01 -2.15626779913232E+00 3.75986619034443E+00 Reduced coordinates (xred) 1.63675932350320E-01 1.63675932350320E-01 3.88313581569692E-03 3.35754847332788E-01 3.35754847332788E-01 -1.89139033747232E-02 6.78174245718080E-01 1.64994207758573E-01 1.90757193570700E-02 8.33488884238167E-01 3.41765737484665E-01 -2.22168407753135E-02 1.64994207758573E-01 6.78174245718081E-01 1.90757193570700E-02 3.41765737484664E-01 8.33488884238167E-01 -2.22168407753135E-02 6.75236912016052E-01 6.75236912016052E-01 7.18212203637876E-03 8.41409476679350E-01 8.41409476679350E-01 -2.90206246326396E-02 2.67973287876860E-01 5.61891595095851E-01 1.24450050215211E-01 3.85617040862767E-01 3.85617040862768E-01 9.42514125600641E-02 5.61891595095851E-01 2.67973287876860E-01 1.24450050215210E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.07712E-04 8.91283E-05 (free atoms) -4.81723081299630E-05 -9.00323547549160E-22 9.11342060257533E-05 1.81495207359823E-04 6.39140468802086E-21 1.07283015402011E-05 1.63119505714008E-05 -9.92180918445181E-05 -1.66545701402883E-04 -4.28645622093313E-05 -3.76980286060637E-06 -1.98112824047550E-05 1.63119505714008E-05 9.92180918445181E-05 -1.66545701402883E-04 -4.28645622093313E-05 3.76980286060637E-06 -1.98112824047550E-05 1.76651670534116E-05 3.31527583748628E-22 1.06939459274962E-05 -2.13290160677226E-05 2.14528228698304E-21 -1.43471778790073E-05 -5.64064820781005E-05 2.07711895506499E-04 1.46442020600732E-04 3.62591372165130E-05 4.56279424468516E-23 -1.83793492006325E-05 -5.64064820781005E-05 -2.07711895506499E-04 1.46442020600732E-04 Reduced forces (fred) 6.12098623636993E-04 6.12098623636993E-04 -2.75333291893067E-03 -2.30615826673580E-03 -2.30615826673580E-03 -3.24121831779640E-04 -9.35158821529314E-04 5.20625124424658E-04 5.03165366963721E-03 5.16999720072872E-04 5.72312399261283E-04 5.98535482888058E-04 5.20625124424658E-04 -9.35158821529314E-04 5.03165366963721E-03 5.72312399261283E-04 5.16999720072872E-04 5.98535482888058E-04 -2.24461414855587E-04 -2.24461414855587E-04 -3.23083885178298E-04 2.71015898664483E-04 2.71015898664483E-04 4.33454779173277E-04 2.24055886495758E-03 -8.07107515644520E-04 -4.42428429036602E-03 -4.60724612252653E-04 -4.60724612252653E-04 5.55274132396825E-04 -8.07107515644520E-04 2.24055886495758E-03 -4.42428429036602E-03 Scale of Primitive Cell (acell) [bohr] 1.46725654453755E+01 1.46725654453755E+01 3.02118495239056E+01 Real space primitive translations (rprimd) [bohr] 1.27064416756952E+01 -7.33628272268776E+00 0.00000000000000E+00 1.27064416756952E+01 7.33628272268776E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02118495239056E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63257931033648E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46722426453849E+01 1.46722426453849E+01 3.02118495239056E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.50282440402723E-06 0.00000000000000E+00 -5.91226032556023E-08 0.00000000000000E+00 8.05934915291983E-07 0.00000000000000E+00 -5.91226032556023E-08 0.00000000000000E+00 -3.22122919247482E-07 Total energy (etotal) [Ha]= -6.97162133793375E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.60850E-07 Relative =-1.09135E-08 --- Iteration: ( 99/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716216169783 -6.972E+01 1.015E-07 1.309E-03 1.572E-03 1.719E-03 ETOT 2 -69.716214604813 1.565E-06 5.491E-08 4.175E-04 1.904E-03 3.220E-04 ETOT 3 -69.716213909049 6.958E-07 7.087E-08 1.828E-05 4.491E-04 4.784E-04 ETOT 4 -69.716213982280 -7.323E-08 7.701E-09 2.067E-05 2.134E-04 2.649E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 2.134E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.03312722E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.35378231E-06 sigma(3 1)= -7.08187521E-08 sigma(3 3)= 2.96427371E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51642453 2 1.90945 1.58004930 3 1.90945 1.51680102 4 1.90945 1.52899430 5 1.90945 1.51680102 6 1.90945 1.52899430 7 1.90945 1.50360955 8 1.90945 1.52863171 9 1.41465 4.63725474 10 1.50737 2.69136304 11 1.41465 4.63725474 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430966257232213 Compensation charge over fine fft grid = 0.431188550922637 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00006 0.00000 -0.00095 -0.00108 -4.09580 33.40043 0.00000 -0.00083 -0.00111 0.00000 0.00598 0.01423 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00083 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00003 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85907 0.00000 0.00000 -0.00095 0.00598 0.00000 -1.13706 -0.00003 0.00000 8.87305 0.00027 -0.00108 0.01423 0.00000 -0.00003 -1.13626 0.00000 0.00027 8.86385 Atom # 11 0.65178 -1.87962 -0.00205 0.00219 0.00099 0.01460 -0.01556 -0.00704 -1.87962 5.49127 0.00554 -0.00594 -0.00269 -0.03970 0.04253 0.01929 -0.00205 0.00554 -0.37256 0.00058 0.00109 1.31043 -0.00300 -0.00585 0.00219 -0.00594 0.00058 -0.37070 0.00022 -0.00300 1.30041 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.37003 -0.00585 -0.00134 1.29693 0.01460 -0.03970 1.31043 -0.00300 -0.00585 -2.09355 0.01493 0.03003 -0.01556 0.04253 -0.00300 1.30041 -0.00134 0.01493 -2.04211 0.00768 -0.00704 0.01929 -0.00585 -0.00134 1.29693 0.03003 0.00768 -2.02481 Augmentation waves occupancies Rhoij: Atom # 1 1.46627 -0.01097 0.00000 0.10526 -0.04432 0.00000 -0.00042 -0.00042 -0.01097 0.00015 0.00000 0.00473 -0.00057 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27555 0.00000 0.00000 0.00908 0.00000 0.00000 0.10526 0.00473 0.00000 0.84859 0.00558 0.00000 0.00364 0.00005 -0.04432 -0.00057 0.00000 0.00558 1.11187 0.00000 0.00007 0.00795 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02954 0.01318 0.01694 0.01045 0.01112 -0.00916 -0.00408 0.02954 0.00249 0.02969 -0.02827 -0.01299 0.00145 -0.00129 -0.00059 0.01318 0.02969 1.84498 -0.04749 -0.00068 0.05433 -0.00642 -0.00980 0.01694 -0.02827 -0.04749 1.82135 0.09474 -0.00631 0.03455 0.00151 0.01045 -0.01299 -0.00068 0.09474 1.76791 -0.00987 0.00153 0.02756 0.01112 0.00145 0.05433 -0.00631 -0.00987 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00642 0.03455 0.00153 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00980 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15964502019419E+00 -1.08933063208348E-16 1.17688354857426E-01 8.53259626651991E+00 -1.58295194401686E-16 -5.70959912746148E-01 1.07135173728573E+01 -3.76478473429556E+00 5.75128715019214E-01 1.49333247623850E+01 -3.60742529517075E+00 -6.70753566896970E-01 1.07135173728573E+01 3.76478473429556E+00 5.75128715019214E-01 1.49333247623850E+01 3.60742529517075E+00 -6.70753566896970E-01 1.71600689153497E+01 3.44614888154145E-16 2.16504590412050E-01 2.13828621328398E+01 -3.45782891896332E-16 -8.77975084015435E-01 1.05440630856090E+01 2.15636486759067E+00 3.76053733573115E+00 9.79971411332877E+00 -8.99634712097625E-17 2.84843882125987E+00 1.05440630856090E+01 -2.15636486759067E+00 3.76053733573115E+00 Reduced coordinates (xred) 1.63683127283578E-01 1.63683127283578E-01 3.89545118108957E-03 3.35759910754826E-01 3.35759910754826E-01 -1.88986112445554E-02 6.78167340194878E-01 1.64992121385505E-01 1.90365974179369E-02 8.33493094079221E-01 3.41767432230959E-01 -2.22017529054105E-02 1.64992121385505E-01 6.78167340194878E-01 1.90365974179369E-02 3.41767432230959E-01 8.33493094079221E-01 -2.22017529054105E-02 6.75253232146003E-01 6.75253232146003E-01 7.16624056350903E-03 8.41421257627750E-01 8.41421257627750E-01 -2.90607263746565E-02 2.67945353658324E-01 5.61877966239889E-01 1.24472719699004E-01 3.85621331812536E-01 3.85621331812536E-01 9.42825174502638E-02 5.61877966239889E-01 2.67945353658324E-01 1.24472719699004E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.64917E-04 9.15958E-05 (free atoms) -4.72591687453408E-05 4.02821645341261E-21 7.37548508455375E-05 1.60938894585443E-04 4.76779867759647E-21 2.73806543143979E-05 4.13128594289961E-06 -7.17251066070736E-05 -8.29030809564204E-05 -1.84033727309754E-05 -7.49457426545002E-06 -3.89770994812442E-05 4.13128594289961E-06 7.17251066070736E-05 -8.29030809564204E-05 -1.84033727309754E-05 7.49457426545001E-06 -3.89770994812442E-05 1.07129606140869E-06 7.15379481600112E-22 4.77154858329744E-06 -3.62241814091104E-05 -1.44308916656092E-21 -2.42025224986650E-05 -1.43809304948589E-05 2.64916801552542E-04 1.56276747088720E-04 -2.12208059265313E-05 -3.23512251042278E-21 -1.50497664546678E-04 -1.43809304948589E-05 -2.64916801552542E-04 1.56276747088720E-04 Reduced forces (fred) 6.00493676997938E-04 6.00493676997937E-04 -2.22826231295198E-03 -2.04495320479212E-03 -2.04495320479212E-03 -8.27217185219625E-04 -5.78687489640448E-04 4.73699985524593E-04 2.50464625451786E-03 1.78858412965474E-04 2.88822642532419E-04 1.17756596137827E-03 4.73699985524593E-04 -5.78687489640448E-04 2.50464625451786E-03 2.88822642532419E-04 1.78858412965474E-04 1.17756596137827E-03 -1.36123111799789E-05 -1.36123111799789E-05 -1.44156781021060E-04 4.60278766387348E-04 4.60278766387349E-04 7.31200295897699E-04 2.12622723915687E-03 -1.76076766545834E-03 -4.72139231435503E-03 2.69639947506244E-04 2.69639947506244E-04 4.54679618021276E-03 -1.76076766545834E-03 2.12622723915687E-03 -4.72139231435503E-03 Scale of Primitive Cell (acell) [bohr] 1.46725118295084E+01 1.46725118295084E+01 3.02117391250450E+01 Real space primitive translations (rprimd) [bohr] 1.27063952443543E+01 -7.33625591475422E+00 0.00000000000000E+00 1.27063952443543E+01 7.33625591475422E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117391250450E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63251756356401E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721890306974E+01 1.46721890306974E+01 3.02117391250450E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.03312722138055E-06 0.00000000000000E+00 -7.08187521198768E-08 0.00000000000000E+00 1.35378231469271E-06 0.00000000000000E+00 -7.08187521198768E-08 0.00000000000000E+00 2.96427371350140E-07 Total energy (etotal) [Ha]= -6.97162139822801E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.02943E-07 Relative =-8.64853E-09 --- Iteration: (100/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716228530524 -6.972E+01 1.255E-05 1.110E-02 4.060E-03 4.216E-03 ETOT 2 -69.716220757249 7.773E-06 2.717E-06 5.052E-03 5.361E-03 1.151E-03 ETOT 3 -69.716212199649 8.558E-06 4.180E-07 1.315E-04 1.565E-03 7.842E-04 ETOT 4 -69.716213339895 -1.140E-06 5.440E-08 1.901E-04 5.634E-04 4.689E-04 ETOT 5 -69.716213034692 3.052E-07 1.768E-08 5.509E-05 1.806E-04 3.877E-04 ETOT 6 -69.716213022367 1.232E-08 6.310E-08 2.291E-06 1.573E-04 3.989E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.573E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.17334010E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.56063478E-06 sigma(3 1)= -8.54353849E-08 sigma(3 3)= 6.10611603E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51561410 2 1.90945 1.58133729 3 1.90945 1.51654854 4 1.90945 1.52944297 5 1.90945 1.51654854 6 1.90945 1.52944297 7 1.90945 1.50263675 8 1.90945 1.52858754 9 1.41465 4.63759142 10 1.50737 2.69106524 11 1.41465 4.63759142 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430849891037890 Compensation charge over fine fft grid = 0.430748443474731 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09587 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09587 33.40136 0.00000 -0.00085 -0.00110 0.00000 0.00618 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85930 0.00000 0.00000 -0.00097 0.00618 0.00000 -1.13707 -0.00003 0.00000 8.87328 0.00026 -0.00107 0.01420 0.00000 -0.00003 -1.13627 0.00000 0.00026 8.86407 Atom # 11 0.65175 -1.87953 -0.00206 0.00218 0.00099 0.01463 -0.01553 -0.00704 -1.87953 5.49097 0.00556 -0.00592 -0.00269 -0.03980 0.04244 0.01929 -0.00206 0.00556 -0.37251 0.00058 0.00109 1.31015 -0.00300 -0.00585 0.00218 -0.00592 0.00058 -0.37064 0.00022 -0.00300 1.30011 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.36997 -0.00585 -0.00135 1.29664 0.01463 -0.03980 1.31015 -0.00300 -0.00585 -2.09207 0.01494 0.03000 -0.01553 0.04244 -0.00300 1.30011 -0.00135 0.01494 -2.04052 0.00772 -0.00704 0.01929 -0.00585 -0.00135 1.29664 0.03000 0.00772 -2.02327 Augmentation waves occupancies Rhoij: Atom # 1 1.46639 -0.01098 0.00000 0.10481 -0.04412 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00464 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27517 0.00000 0.00000 0.00907 0.00000 0.00000 0.10481 0.00464 0.00000 0.84816 0.00577 0.00000 0.00364 0.00005 -0.04412 -0.00054 0.00000 0.00577 1.11206 0.00000 0.00007 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02954 0.01322 0.01703 0.01043 0.01115 -0.00913 -0.00408 0.02954 0.00249 0.02976 -0.02821 -0.01299 0.00145 -0.00129 -0.00059 0.01322 0.02976 1.84487 -0.04784 -0.00076 0.05435 -0.00643 -0.00979 0.01703 -0.02821 -0.04784 1.82066 0.09491 -0.00633 0.03451 0.00151 0.01043 -0.01299 -0.00076 0.09491 1.76767 -0.00986 0.00153 0.02756 0.01115 0.00145 0.05435 -0.00633 -0.00986 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00643 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15919927486636E+00 3.18136435575118E-17 1.19916495809092E-01 8.53267172663914E+00 -5.51464776208360E-17 -5.68012412855171E-01 1.07131659009047E+01 -3.76461676369098E+00 5.72631597494049E-01 1.49321372967232E+01 -3.60834522381284E+00 -6.73951869105061E-01 1.07131659009047E+01 3.76461676369098E+00 5.72631597494049E-01 1.49321372967232E+01 3.60834522381284E+00 -6.73951869105061E-01 1.71579196465652E+01 -3.15122211319124E-16 2.14240198137888E-01 2.13811376653563E+01 -2.69115813234209E-16 -8.77576005650587E-01 1.05455484177919E+01 2.15689341233303E+00 3.76272933735793E+00 9.80201911827991E+00 1.42636769482275E-17 2.85199632225305E+00 1.05455484177919E+01 -2.15689341233303E+00 3.76272933735793E+00 Reduced coordinates (xred) 1.63668097284142E-01 1.63668097284142E-01 3.96926289195731E-03 3.35768029843699E-01 3.35768029843699E-01 -1.88013381920906E-02 6.78152462605289E-01 1.64992269356011E-01 1.89542342390814E-02 8.33521848234473E-01 3.41663247852938E-01 -2.23079579415225E-02 1.64992269356011E-01 6.78152462605289E-01 1.89542342390814E-02 3.41663247852938E-01 8.33521848234473E-01 -2.23079579415225E-02 6.75179013152177E-01 6.75179013152177E-01 7.09139858279467E-03 8.41366303510811E-01 8.41366303510811E-01 -2.90479625058964E-02 2.67971889001775E-01 5.61981056406568E-01 1.24547184526063E-01 3.85717950165588E-01 3.85717950165588E-01 9.44017175747010E-02 5.61981056406568E-01 2.67971889001775E-01 1.24547184526063E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.98902E-04 1.24429E-04 (free atoms) -2.04998672599199E-05 -2.90596792098275E-21 9.38583476122908E-06 5.78136341114753E-05 1.01971110336408E-21 1.15922416314423E-04 -2.97799387740347E-05 6.66942112723291E-05 2.65176415750561E-04 6.58884248879608E-05 5.82419337231176E-06 -2.90944318258102E-05 -2.97799387740347E-05 -6.66942112723291E-05 2.65176415750561E-04 6.58884248879608E-05 -5.82419337231176E-06 -2.90944318258102E-05 -2.85017251396036E-05 1.35487834669336E-22 1.31356538677836E-05 -3.18591026005036E-05 1.15681605329592E-21 -4.77144935202479E-05 1.28684012176091E-05 2.73034249850830E-04 -8.19959020832107E-05 -7.49067137745187E-05 -1.69057318440802E-23 -3.98901575106269E-04 1.28684012176091E-05 -2.73034249850830E-04 -8.19959020832107E-05 Reduced forces (fred) 2.60475420858262E-04 2.60475420858262E-04 -2.83558042247675E-04 -7.34591618843045E-04 -7.34591618843045E-04 -3.50216408651471E-03 8.67668166610417E-04 -1.10888428776129E-04 -8.01131782237322E-03 -7.94464410598191E-04 -8.79918646109135E-04 8.78979903089072E-04 -1.10888428776129E-04 8.67668166610417E-04 -8.01131782237322E-03 -8.79918646109135E-04 -7.94464410598191E-04 8.78979903089072E-04 3.62148630368925E-04 3.62148630368925E-04 -3.96844861341248E-04 4.04808141087697E-04 4.04808141087697E-04 1.44151572168410E-03 1.83950992515450E-03 -2.16652689364806E-03 2.47720080936121E-03 9.51779713894759E-04 9.51779713894759E-04 1.20513254882654E-02 -2.16652689364806E-03 1.83950992515450E-03 2.47720080936121E-03 Scale of Primitive Cell (acell) [bohr] 1.46722867954890E+01 1.46722867954890E+01 3.02112757640902E+01 Real space primitive translations (rprimd) [bohr] 1.27062003648935E+01 -7.33614339774449E+00 0.00000000000000E+00 1.27062003648935E+01 7.33614339774449E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02112757640902E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63225840780895E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719640016287E+01 1.46719640016287E+01 3.02112757640902E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.17334010425276E-06 0.00000000000000E+00 -8.54353848853778E-08 0.00000000000000E+00 1.56063478019934E-06 0.00000000000000E+00 -8.54353848853778E-08 0.00000000000000E+00 6.10611603173280E-07 Total energy (etotal) [Ha]= -6.97162130223672E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.59913E-07 Relative = 1.37689E-08 --- Iteration: (101/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716215863486 -6.972E+01 1.745E-07 9.282E-04 1.332E-03 1.414E-03 ETOT 2 -69.716214551799 1.312E-06 7.234E-09 1.536E-04 1.260E-03 2.847E-04 ETOT 3 -69.716214387127 1.647E-07 1.557E-08 2.896E-05 2.497E-04 2.637E-04 ETOT 4 -69.716214300563 8.656E-08 9.517E-09 5.894E-06 1.510E-04 2.054E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.510E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.06226375E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.17574385E-07 sigma(3 1)= -7.89198358E-08 sigma(3 3)= -6.70517088E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51545142 2 1.90945 1.57969476 3 1.90945 1.51677301 4 1.90945 1.52970925 5 1.90945 1.51677301 6 1.90945 1.52970925 7 1.90945 1.50277122 8 1.90945 1.52827352 9 1.41465 4.63738310 10 1.50737 2.68986258 11 1.41465 4.63738310 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430848674423540 Compensation charge over fine fft grid = 0.430734015132179 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09580 33.40044 0.00000 -0.00084 -0.00111 0.00000 0.00609 0.01423 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85905 0.00000 0.00000 -0.00096 0.00609 0.00000 -1.13705 -0.00003 0.00000 8.87304 0.00026 -0.00107 0.01423 0.00000 -0.00003 -1.13625 0.00000 0.00026 8.86383 Atom # 11 0.65176 -1.87955 -0.00205 0.00218 0.00099 0.01461 -0.01555 -0.00703 -1.87955 5.49103 0.00555 -0.00593 -0.00269 -0.03974 0.04249 0.01926 -0.00205 0.00555 -0.37252 0.00058 0.00109 1.31018 -0.00300 -0.00584 0.00218 -0.00593 0.00058 -0.37065 0.00022 -0.00300 1.30015 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.36998 -0.00584 -0.00135 1.29668 0.01461 -0.03974 1.31018 -0.00300 -0.00584 -2.09226 0.01493 0.02999 -0.01555 0.04249 -0.00300 1.30015 -0.00135 0.01493 -2.04075 0.00771 -0.00703 0.01926 -0.00584 -0.00135 1.29668 0.02999 0.00771 -2.02348 Augmentation waves occupancies Rhoij: Atom # 1 1.46648 -0.01097 0.00000 0.10511 -0.04421 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00469 -0.00055 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27527 0.00000 0.00000 0.00907 0.00000 0.00000 0.10511 0.00469 0.00000 0.84822 0.00570 0.00000 0.00363 0.00005 -0.04421 -0.00055 0.00000 0.00570 1.11180 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02955 0.01311 0.01702 0.01046 0.01112 -0.00914 -0.00408 0.02955 0.00249 0.02971 -0.02823 -0.01297 0.00145 -0.00129 -0.00059 0.01311 0.02971 1.84465 -0.04762 -0.00069 0.05434 -0.00642 -0.00979 0.01702 -0.02823 -0.04762 1.82096 0.09480 -0.00631 0.03454 0.00151 0.01046 -0.01297 -0.00069 0.09480 1.76755 -0.00986 0.00152 0.02756 0.01112 0.00145 0.05434 -0.00631 -0.00986 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00642 0.03454 0.00152 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15979024332976E+00 4.17729304283207E-16 1.18907636480300E-01 8.53345833243447E+00 1.42501167745489E-16 -5.69771342029772E-01 1.07134246239749E+01 -3.76462953591917E+00 5.74200935520293E-01 1.49325977342753E+01 -3.60812200018812E+00 -6.72947647248252E-01 1.07134246239749E+01 3.76462953591917E+00 5.74200935520292E-01 1.49325977342753E+01 3.60812200018812E+00 -6.72947647248253E-01 1.71584867131076E+01 3.04354446824133E-16 2.15210651892887E-01 2.13816234471531E+01 1.02066749344907E-16 -8.77102657280608E-01 1.05445497528214E+01 2.15701495813085E+00 3.76176584110854E+00 9.80107078328898E+00 6.09624855092752E-15 2.85016288975046E+00 1.05445497528214E+01 -2.15701495813084E+00 3.76176584110855E+00 Reduced coordinates (xred) 1.63690219853813E-01 1.63690219853813E-01 3.93584219043782E-03 3.35796660129534E-01 3.35796660129534E-01 -1.88594286560787E-02 6.78158821988387E-01 1.65000438216013E-01 1.90060481791181E-02 8.33518985877280E-01 3.41694216293940E-01 -2.22745638580946E-02 1.65000438216013E-01 6.78158821988388E-01 1.90060481791180E-02 3.41694216293940E-01 8.33518985877280E-01 -2.22745638580946E-02 6.75196656112900E-01 6.75196656112900E-01 7.12347153323482E-03 8.41379598047799E-01 8.41379598047799E-01 -2.90320936993990E-02 2.67922452909076E-01 5.61946154079715E-01 1.24514431084801E-01 3.85677963905012E-01 3.85677963905013E-01 9.43403778188676E-02 5.61946154079715E-01 2.67922452909076E-01 1.24514431084801E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.05365E-04 7.07152E-05 (free atoms) -1.76431873483191E-05 1.05846398102425E-21 2.33984754222740E-05 5.26808908610962E-05 -9.28262278109362E-22 8.36574611058964E-05 -1.64835693772511E-05 -6.44149444410713E-08 1.69294282178504E-04 3.25284291257744E-05 -3.72169210977636E-06 -3.69359952697195E-05 -1.64835693772511E-05 6.44149444410715E-08 1.69294282178504E-04 3.25284291257744E-05 3.72169210977636E-06 -3.69359952697195E-05 -1.49140338410530E-05 -2.62312617852426E-21 -2.32367887415815E-06 -2.36364875451135E-05 1.48765922299075E-21 -4.20636765037872E-05 -1.90610949708522E-05 1.39029349072027E-04 -6.10098587879335E-05 9.54528831804719E-06 6.61056039032201E-22 -2.05365437391928E-04 -1.90610949708522E-05 -1.39029349072027E-04 -6.10098587879335E-05 Reduced forces (fred) 2.24179424581142E-04 2.24179424581142E-04 -7.06902684377063E-04 -6.69378585994986E-04 -6.69378585994986E-04 -2.52741611394186E-03 2.08972423810076E-04 2.09917544887958E-04 -5.11463163141599E-03 -4.40618653589937E-04 -3.86012541780698E-04 1.11589125937016E-03 2.09917544887958E-04 2.08972423810076E-04 -5.11463163141599E-03 -3.86012541780698E-04 -4.40618653589937E-04 1.11589125937016E-03 1.89502013364352E-04 1.89502013364352E-04 7.02017889682242E-05 3.00332024615024E-04 3.00332024615024E-04 1.27080612299165E-03 1.26214206570054E-03 -7.77750530532806E-04 1.84319842093644E-03 -1.21285185060668E-04 -1.21285185060668E-04 6.20439478857782E-03 -7.77750530532806E-04 1.26214206570054E-03 1.84319842093644E-03 Scale of Primitive Cell (acell) [bohr] 1.46723883111654E+01 1.46723883111654E+01 3.02114847920446E+01 Real space primitive translations (rprimd) [bohr] 1.27062882774693E+01 -7.33619415558272E+00 0.00000000000000E+00 1.27062882774693E+01 7.33619415558272E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02114847920446E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63237531524532E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720655150718E+01 1.46720655150718E+01 3.02114847920446E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.06226375249464E-06 0.00000000000000E+00 -7.89198358206930E-08 0.00000000000000E+00 4.17574385372035E-07 0.00000000000000E+00 -7.89198358206930E-08 0.00000000000000E+00 -6.70517087874952E-07 Total energy (etotal) [Ha]= -6.97162143005627E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.27820E-06 Relative =-1.83343E-08 --- Iteration: (102/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217292591 -6.972E+01 1.715E-07 1.904E-03 2.053E-03 2.114E-03 ETOT 2 -69.716214657525 2.635E-06 1.705E-08 2.918E-04 2.031E-03 3.189E-04 ETOT 3 -69.716214414895 2.426E-07 4.136E-08 6.261E-05 3.791E-04 2.001E-04 ETOT 4 -69.716214276873 1.380E-07 1.830E-08 1.504E-05 1.983E-04 7.666E-05 At SCF step 4, forces are converged : for the second time, max diff in force= 1.983E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.24600039E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.46598440E-07 sigma(3 1)= -7.25833485E-08 sigma(3 3)= -8.21317668E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51575267 2 1.90945 1.57771965 3 1.90945 1.51733010 4 1.90945 1.52970422 5 1.90945 1.51733010 6 1.90945 1.52970422 7 1.90945 1.50296535 8 1.90945 1.52822214 9 1.41465 4.63831809 10 1.50737 2.69042898 11 1.41465 4.63831809 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430970560046688 Compensation charge over fine fft grid = 0.430790929259137 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09579 0.00000 0.00014 0.00007 0.00000 -0.00095 -0.00108 -4.09579 33.40032 0.00000 -0.00083 -0.00111 0.00000 0.00600 0.01430 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00083 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85900 0.00000 0.00000 -0.00095 0.00600 0.00000 -1.13705 -0.00003 0.00000 8.87299 0.00026 -0.00108 0.01430 0.00000 -0.00003 -1.13625 0.00000 0.00026 8.86378 Atom # 11 0.65177 -1.87959 -0.00205 0.00219 0.00098 0.01459 -0.01557 -0.00702 -1.87959 5.49117 0.00554 -0.00594 -0.00268 -0.03966 0.04256 0.01923 -0.00205 0.00554 -0.37255 0.00058 0.00109 1.31033 -0.00300 -0.00584 0.00219 -0.00594 0.00058 -0.37068 0.00022 -0.00300 1.30031 -0.00134 0.00098 -0.00268 0.00109 0.00022 -0.37001 -0.00584 -0.00134 1.29683 0.01459 -0.03966 1.31033 -0.00300 -0.00584 -2.09304 0.01492 0.02997 -0.01557 0.04256 -0.00300 1.30031 -0.00134 0.01492 -2.04157 0.00770 -0.00702 0.01923 -0.00584 -0.00134 1.29683 0.02997 0.00770 -2.02428 Augmentation waves occupancies Rhoij: Atom # 1 1.46662 -0.01097 0.00000 0.10534 -0.04440 0.00000 -0.00042 -0.00043 -0.01097 0.00015 0.00000 0.00472 -0.00057 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27529 0.00000 0.00000 0.00907 0.00000 0.00000 0.10534 0.00472 0.00000 0.84813 0.00567 0.00000 0.00363 0.00005 -0.04440 -0.00057 0.00000 0.00567 1.11137 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02957 0.01299 0.01698 0.01048 0.01109 -0.00916 -0.00407 0.02957 0.00249 0.02965 -0.02828 -0.01294 0.00144 -0.00129 -0.00059 0.01299 0.02965 1.84449 -0.04731 -0.00059 0.05435 -0.00640 -0.00978 0.01698 -0.02828 -0.04731 1.82153 0.09465 -0.00630 0.03458 0.00151 0.01048 -0.01294 -0.00059 0.09465 1.76758 -0.00985 0.00152 0.02756 0.01109 0.00144 0.05435 -0.00630 -0.00985 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00640 0.03458 0.00152 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00978 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16060932229828E+00 -4.35869699428203E-17 1.17857027692904E-01 8.53475730645965E+00 2.18352930733908E-16 -5.71647611901343E-01 1.07139484252781E+01 -3.76486502542933E+00 5.77113386061206E-01 1.49327447796683E+01 -3.60832008333274E+00 -6.73217336698205E-01 1.07139484252781E+01 3.76486502542933E+00 5.77113386061206E-01 1.49327447796683E+01 3.60832008333274E+00 -6.73217336698205E-01 1.71584302852639E+01 -6.60775931316596E-17 2.14905576555326E-01 2.13820495245744E+01 4.10857051228739E-16 -8.75517265385005E-01 1.05435839895976E+01 2.15712825398875E+00 3.76096124984240E+00 9.80027466913423E+00 8.90911358257092E-17 2.84820795878316E+00 1.05435839895976E+01 -2.15712825398875E+00 3.76096124984240E+00 Reduced coordinates (xred) 1.63721099077762E-01 1.63721099077762E-01 3.90103482964867E-03 3.35845002097834E-01 3.35845002097834E-01 -1.89213769256366E-02 6.78189883182278E-01 1.65003637655211E-01 1.91022925297886E-02 8.33531389241325E-01 3.41683680567020E-01 -2.22833065604381E-02 1.65003637655211E-01 6.78189883182278E-01 1.91022925297886E-02 3.41683680567020E-01 8.33531389241325E-01 -2.22833065604381E-02 6.75188859885743E-01 6.75188859885743E-01 7.11331479877915E-03 8.41389416193660E-01 8.41389416193660E-01 -2.89793779215705E-02 2.67874515719706E-01 5.61911232124593E-01 1.24486771097126E-01 3.85643451668346E-01 3.85643451668346E-01 9.42748910845360E-02 5.61911232124593E-01 2.67874515719706E-01 1.24486771097126E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.66630E-05 3.06414E-05 (free atoms) -7.94356722310239E-06 -2.62389125638239E-22 4.64829243981625E-05 4.77177645522045E-05 -1.36088493234657E-21 5.08347576575124E-05 -8.80321845033877E-06 -7.66629510484368E-05 -4.30822291332987E-05 -2.37479334548710E-06 3.17292213574911E-06 -1.41785695047431E-05 -8.80321845033877E-06 7.66629510484368E-05 -4.30822291332987E-05 -2.37479334548710E-06 -3.17292213574911E-06 -1.41785695047431E-05 -3.38701912624536E-06 7.09526017177727E-22 1.70170974111326E-05 -7.68810163627442E-07 3.39258588228099E-22 -2.76425734848588E-05 -3.45629398949366E-05 -2.19982077538131E-05 1.19161681540704E-05 5.58635353422956E-05 -1.90257096876083E-21 3.99705498599399E-06 -3.45629398949366E-05 2.19982077538131E-05 1.19161681540704E-05 Reduced forces (fred) 1.00934088602243E-04 1.00934088602243E-04 -1.40432976050480E-03 -6.06320679354953E-04 -6.06320679354953E-04 -1.53580619056997E-03 -4.50561782772464E-04 6.74276093005082E-04 1.30158885879327E-03 5.34524230858686E-05 6.89769297994538E-06 4.28359174357015E-04 6.74276093005082E-04 -4.50561782772464E-04 1.30158885879327E-03 6.89769297994536E-06 5.34524230858686E-05 4.28359174357015E-04 4.30367968173905E-05 4.30367968173905E-05 -5.14116025213063E-04 9.76880424051734E-06 9.76880424051734E-06 8.35130084957877E-04 2.77785848821577E-04 6.00554760561987E-04 -3.60008105914311E-04 -7.09824045987194E-04 -7.09824045987194E-04 -1.20757963141995E-04 6.00554760561987E-04 2.77785848821577E-04 -3.60008105914311E-04 Scale of Primitive Cell (acell) [bohr] 1.46725094767987E+01 1.46725094767987E+01 3.02117342806493E+01 Real space primitive translations (rprimd) [bohr] 1.27063932069077E+01 -7.33625473839937E+00 0.00000000000000E+00 1.27063932069077E+01 7.33625473839937E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117342806493E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63251485407361E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721866780394E+01 1.46721866780394E+01 3.02117342806493E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.24600038884429E-06 0.00000000000000E+00 -7.25833485491604E-08 0.00000000000000E+00 5.46598439772053E-07 0.00000000000000E+00 -7.25833485491604E-08 0.00000000000000E+00 -8.21317667859707E-07 Total energy (etotal) [Ha]= -6.97162142768731E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.36896E-08 Relative = 3.39800E-10 --- Iteration: (103/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217681296 -6.972E+01 9.893E-08 1.698E-03 1.391E-03 1.403E-03 ETOT 2 -69.716216129978 1.551E-06 4.832E-08 1.008E-03 1.915E-03 5.117E-04 ETOT 3 -69.716214398997 1.731E-06 6.223E-08 2.986E-05 7.040E-04 1.923E-04 ETOT 4 -69.716214585526 -1.865E-07 7.403E-09 2.566E-05 1.753E-04 2.104E-04 ETOT 5 -69.716214533598 5.193E-08 2.589E-09 9.019E-06 7.357E-05 1.368E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.357E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.13588563E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.56979772E-06 sigma(3 1)= -6.99973023E-08 sigma(3 3)= 2.73744707E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51532591 2 1.90945 1.58011807 3 1.90945 1.51777283 4 1.90945 1.52937053 5 1.90945 1.51777283 6 1.90945 1.52937053 7 1.90945 1.50339942 8 1.90945 1.52787390 9 1.41465 4.63746097 10 1.50737 2.68994628 11 1.41465 4.63746097 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430815914885877 Compensation charge over fine fft grid = 0.430987673941958 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00007 0.00000 -0.00095 -0.00108 -4.09580 33.40048 0.00000 -0.00084 -0.00111 0.00000 0.00606 0.01427 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00007 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85905 0.00000 0.00000 -0.00095 0.00606 0.00000 -1.13705 -0.00003 0.00000 8.87303 0.00026 -0.00108 0.01427 0.00000 -0.00003 -1.13625 0.00000 0.00026 8.86383 Atom # 11 0.65178 -1.87963 -0.00205 0.00219 0.00099 0.01459 -0.01557 -0.00703 -1.87963 5.49130 0.00554 -0.00594 -0.00268 -0.03969 0.04253 0.01924 -0.00205 0.00554 -0.37257 0.00058 0.00109 1.31045 -0.00299 -0.00584 0.00219 -0.00594 0.00058 -0.37070 0.00022 -0.00299 1.30042 -0.00134 0.00099 -0.00268 0.00109 0.00022 -0.37003 -0.00584 -0.00134 1.29694 0.01459 -0.03969 1.31045 -0.00299 -0.00584 -2.09365 0.01491 0.02997 -0.01557 0.04253 -0.00299 1.30042 -0.00134 0.01491 -2.04218 0.00770 -0.00703 0.01924 -0.00584 -0.00134 1.29694 0.02997 0.00770 -2.02487 Augmentation waves occupancies Rhoij: Atom # 1 1.46654 -0.01097 0.00000 0.10515 -0.04421 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00468 -0.00053 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27523 0.00000 0.00000 0.00907 0.00000 0.00000 0.10515 0.00468 0.00000 0.84805 0.00573 0.00000 0.00363 0.00005 -0.04421 -0.00053 0.00000 0.00573 1.11134 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02954 0.01300 0.01697 0.01045 0.01111 -0.00916 -0.00407 0.02954 0.00249 0.02968 -0.02827 -0.01296 0.00144 -0.00129 -0.00059 0.01300 0.02968 1.84460 -0.04737 -0.00061 0.05433 -0.00641 -0.00978 0.01697 -0.02827 -0.04737 1.82148 0.09468 -0.00630 0.03455 0.00151 0.01045 -0.01296 -0.00061 0.09468 1.76776 -0.00985 0.00152 0.02754 0.01111 0.00144 0.05433 -0.00630 -0.00985 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00641 0.03455 0.00152 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00978 0.00151 0.02754 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16018232280972E+00 4.98301329420329E-16 1.18490468944800E-01 8.53438172229848E+00 -5.12115926776751E-17 -5.70627102144944E-01 1.07137740464497E+01 -3.76483920969051E+00 5.76306484578366E-01 1.49324774584134E+01 -3.60838199914259E+00 -6.73854224444908E-01 1.07137740464497E+01 3.76483920969051E+00 5.76306484578365E-01 1.49324774584134E+01 3.60838199914258E+00 -6.73854224444908E-01 1.71580512348248E+01 2.64744827053844E-16 2.14736151089188E-01 2.13816602300734E+01 6.67429798423286E-17 -8.75729767343193E-01 1.05442346035772E+01 2.15720318237151E+00 3.76132343756746E+00 9.80090615378851E+00 1.52366473601297E-15 2.84906370276895E+00 1.05442346035772E+01 -2.15720318237151E+00 3.76132343756746E+00 Reduced coordinates (xred) 1.63704936566181E-01 1.63704936566181E-01 3.92201689268787E-03 3.35831535752705E-01 3.35831535752705E-01 -1.88876721813009E-02 6.78183913345486E-01 1.64999180357910E-01 1.90756588948507E-02 8.33528348756088E-01 3.41670277372638E-01 -2.23044745709734E-02 1.64999180357910E-01 6.78183913345487E-01 1.90756588948507E-02 3.41670277372638E-01 8.33528348756087E-01 -2.23044745709734E-02 6.75176583871260E-01 6.75176583871260E-01 7.10773465193152E-03 8.41377386864082E-01 8.41377386864082E-01 -2.89865250052278E-02 2.67896058223432E-01 5.61944137699389E-01 1.24499246161940E-01 3.85669808604305E-01 3.85669808604305E-01 9.43035846689848E-02 5.61944137699389E-01 2.67896058223432E-01 1.24499246161940E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.36806E-04 6.21227E-05 (free atoms) 1.87429844137289E-06 -6.46600664133095E-22 4.60572490298089E-05 2.49706801349460E-05 -1.31604197337002E-21 2.77595659411185E-05 9.10247203115521E-06 -1.33071186227011E-04 -1.32562731594607E-04 2.23803030552228E-05 5.67253522528336E-06 2.79283025112807E-07 9.10247203115521E-06 1.33071186227011E-04 -1.32562731594607E-04 2.23803030552228E-05 -5.67253522528336E-06 2.79283025112807E-07 -2.42805082397187E-06 4.11028229980863E-22 2.48610116736265E-05 2.16726047055721E-06 -2.29732247406775E-21 -2.08433292798263E-05 -4.05247941368451E-05 -3.63451522042306E-05 1.36806490266372E-04 -8.50015012197005E-06 -3.21528770650462E-21 -8.68805807584845E-05 -4.05247941368451E-05 3.63451522042307E-05 1.36806490266372E-04 Reduced forces (fred) -2.38154798719740E-05 -2.38154798719740E-05 -1.39146392919012E-03 -3.17286039947676E-04 -3.17286039947676E-04 -8.38661351051199E-04 -1.09189944029396E-03 8.60581167111816E-04 4.00493436439124E-03 -2.42756818179673E-04 -3.25986819626401E-04 -8.43759155541519E-06 8.60581167111816E-04 -1.09189944029396E-03 4.00493436439124E-03 -3.25986819626401E-04 -2.42756818179673E-04 -8.43759155541519E-06 3.08516478752850E-05 3.08516478752849E-05 -7.51091342095502E-04 -2.75379560557461E-05 -2.75379560557461E-05 6.29710663751098E-04 2.48285703134845E-04 7.81558208355571E-04 -4.13314517246898E-03 1.08005827497917E-04 1.08005827497917E-04 2.62480275785204E-03 7.81558208355571E-04 2.48285703134845E-04 -4.13314517246898E-03 Scale of Primitive Cell (acell) [bohr] 1.46724521120220E+01 1.46724521120220E+01 3.02116161625187E+01 Real space primitive translations (rprimd) [bohr] 1.27063435290111E+01 -7.33622605601101E+00 0.00000000000000E+00 1.27063435290111E+01 7.33622605601101E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116161625187E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63244879038610E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721293145248E+01 1.46721293145248E+01 3.02116161625187E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.13588562943666E-06 0.00000000000000E+00 -6.99973022629189E-08 0.00000000000000E+00 1.56979772054894E-06 0.00000000000000E+00 -6.99973022629189E-08 0.00000000000000E+00 2.73744707109770E-07 Total energy (etotal) [Ha]= -6.97162145335975E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.56724E-07 Relative =-3.68242E-09 --- Iteration: (104/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716260432037 -6.972E+01 3.831E-04 2.979E-02 8.921E-03 8.881E-03 ETOT 2 -69.716227896057 3.254E-05 2.894E-05 1.040E-02 7.524E-03 2.191E-03 ETOT 3 -69.716210572637 1.732E-05 3.145E-06 3.332E-04 2.932E-03 8.413E-04 ETOT 4 -69.716212580826 -2.008E-06 8.458E-07 4.648E-04 8.439E-04 5.811E-04 ETOT 5 -69.716211961883 6.189E-07 4.915E-07 1.089E-04 3.192E-04 4.504E-04 ETOT 6 -69.716211960446 1.437E-09 8.399E-07 4.828E-06 1.786E-04 4.586E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.786E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.42734577E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.93333130E-06 sigma(3 1)= -8.51311480E-08 sigma(3 3)= 1.48542938E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51497185 2 1.90945 1.58074231 3 1.90945 1.51711730 4 1.90945 1.53084437 5 1.90945 1.51711730 6 1.90945 1.53084437 7 1.90945 1.50460564 8 1.90945 1.52914581 9 1.41465 4.64006870 10 1.50737 2.68819913 11 1.41465 4.64006870 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430863915195804 Compensation charge over fine fft grid = 0.430765198978263 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09593 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09593 33.40213 0.00000 -0.00087 -0.00110 0.00000 0.00642 0.01412 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13588 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13628 0.00000 0.00000 -1.13588 0.00000 0.00000 8.85947 0.00000 0.00000 -0.00099 0.00642 0.00000 -1.13708 -0.00003 0.00000 8.87346 0.00024 -0.00106 0.01412 0.00000 -0.00003 -1.13628 0.00000 0.00024 8.86425 Atom # 11 0.65177 -1.87959 -0.00206 0.00218 0.00099 0.01463 -0.01552 -0.00706 -1.87959 5.49117 0.00556 -0.00592 -0.00270 -0.03978 0.04240 0.01934 -0.00206 0.00556 -0.37255 0.00057 0.00109 1.31036 -0.00298 -0.00584 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00298 1.30031 -0.00135 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00584 -0.00135 1.29683 0.01463 -0.03978 1.31036 -0.00298 -0.00584 -2.09321 0.01483 0.02998 -0.01552 0.04240 -0.00298 1.30031 -0.00135 0.01483 -2.04160 0.00771 -0.00706 0.01934 -0.00584 -0.00135 1.29683 0.02998 0.00771 -2.02424 Augmentation waves occupancies Rhoij: Atom # 1 1.46699 -0.01098 0.00000 0.10462 -0.04366 0.00000 -0.00044 -0.00041 -0.01098 0.00015 0.00000 0.00455 -0.00039 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27492 0.00000 0.00000 0.00906 0.00000 0.00000 0.10462 0.00455 0.00000 0.84734 0.00627 0.00000 0.00364 0.00006 -0.04366 -0.00039 0.00000 0.00627 1.11140 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02955 0.01306 0.01694 0.01048 0.01113 -0.00913 -0.00409 0.02955 0.00249 0.02975 -0.02818 -0.01302 0.00145 -0.00129 -0.00059 0.01306 0.02975 1.84469 -0.04768 -0.00089 0.05437 -0.00638 -0.00980 0.01694 -0.02818 -0.04768 1.82059 0.09501 -0.00627 0.03451 0.00151 0.01048 -0.01302 -0.00089 0.09501 1.76822 -0.00987 0.00153 0.02756 0.01113 0.00145 0.05437 -0.00627 -0.00987 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00638 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15614613481685E+00 -1.00552656507114E-16 1.22581404994009E-01 8.53118534145021E+00 2.15907200345690E-16 -5.62840971364310E-01 1.07127247189201E+01 -3.76450740877544E+00 5.73638692976724E-01 1.49297815564037E+01 -3.60905655092833E+00 -6.81212671122698E-01 1.07127247189201E+01 3.76450740877544E+00 5.73638692976724E-01 1.49297815564037E+01 3.60905655092833E+00 -6.81212671122698E-01 1.71537056577223E+01 2.11562752318104E-16 2.13193315967060E-01 2.13780806524305E+01 3.87333023437922E-16 -8.73487357373923E-01 1.05513793973130E+01 2.15778437635539E+00 3.76237335399984E+00 9.80618340103639E+00 -1.42590100573270E-16 2.85423037668280E+00 1.05513793973130E+01 -2.15778437635539E+00 3.76237335399984E+00 Reduced coordinates (xred) 1.63549888168568E-01 1.63549888168568E-01 4.05751997877643E-03 3.35713510372270E-01 3.35713510372270E-01 -1.86303826938208E-02 6.78135670054482E-01 1.64984313183187E-01 1.89877939273581E-02 8.33487487932228E-01 3.41526106260637E-01 -2.25485588373791E-02 1.64984313183187E-01 6.78135670054482E-01 1.89877939273581E-02 3.41526106260637E-01 8.33487487932228E-01 -2.25485588373791E-02 6.75021173701017E-01 6.75021173701017E-01 7.05683002181464E-03 8.41255958416319E-01 8.41255958416319E-01 -2.89129693359816E-02 2.68143790631505E-01 5.62277885833786E-01 1.24536874513851E-01 3.85886382859500E-01 3.85886382859500E-01 9.44767828202579E-02 5.62277885833786E-01 2.68143790631505E-01 1.24536874513851E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.58555E-04 1.07993E-04 (free atoms) 4.51108043099594E-05 6.00548044583431E-22 -4.25922401084837E-05 -1.27639664472643E-04 -1.23833556716755E-20 7.22286950618583E-06 -1.44758340256124E-05 -1.13524021674060E-05 1.16010690893026E-04 7.74270412424041E-05 -2.10790507452834E-06 4.51276658206103E-05 -1.44758340256124E-05 1.13524021674060E-05 1.16010690893026E-04 7.74270412424041E-05 2.10790507452834E-06 4.51276658206103E-05 -2.30780948324019E-05 -2.25649945986863E-21 1.46049305114935E-05 -2.04028271081283E-05 1.54197228249142E-21 -1.28831570124331E-05 1.25319353939012E-04 -1.98519493231715E-05 8.49629156610553E-05 -2.50531340208393E-04 9.02105162552773E-21 -4.58554947646145E-04 1.25319353939012E-04 1.98519493231715E-05 8.49629156610553E-05 Reduced forces (fred) -5.73180138093637E-04 -5.73180138093637E-04 1.28675069048324E-03 1.62179596723579E-03 1.62179596723579E-03 -2.18209521280937E-04 1.00648806804805E-04 2.67212536957104E-04 -3.50478951634912E-03 -9.99255573488748E-04 -9.68328151534966E-04 -1.36334822978707E-03 2.67212536957104E-04 1.00648806804805E-04 -3.50478951634912E-03 -9.68328151534966E-04 -9.99255573488748E-04 -1.36334822978707E-03 2.93231428375436E-04 2.93231428375436E-04 -4.41228363952164E-04 2.59239342730046E-04 2.59239342730046E-04 3.89212005265023E-04 -1.73794900968359E-03 -1.44667896116861E-03 -2.56680771224700E-03 3.18326375186637E-03 3.18326375186637E-03 1.38533661062512E-02 -1.44667896116861E-03 -1.73794900968359E-03 -2.56680771224700E-03 Scale of Primitive Cell (acell) [bohr] 1.46721132405371E+01 1.46721132405371E+01 3.02109184021748E+01 Real space primitive translations (rprimd) [bohr] 1.27060500663051E+01 -7.33605662026853E+00 0.00000000000000E+00 1.27060500663051E+01 7.33605662026853E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109184021748E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63205854228259E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717904504951E+01 1.46717904504951E+01 3.02109184021748E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.42734577317985E-06 0.00000000000000E+00 -8.51311479774166E-08 0.00000000000000E+00 2.93333129934514E-06 0.00000000000000E+00 -8.51311479774166E-08 0.00000000000000E+00 1.48542938363233E-06 Total energy (etotal) [Ha]= -6.97162119604463E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.57315E-06 Relative = 3.69089E-08 --- Iteration: (105/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716221798146 -6.972E+01 1.288E-06 5.658E-03 4.886E-03 4.760E-03 ETOT 2 -69.716214422934 7.375E-06 5.683E-08 4.178E-04 3.743E-03 1.017E-03 ETOT 3 -69.716213846184 5.767E-07 7.172E-08 8.622E-05 1.036E-03 3.589E-04 ETOT 4 -69.716213849350 -3.166E-09 1.615E-08 3.240E-05 2.528E-04 1.967E-04 ETOT 5 -69.716213846494 2.855E-09 2.403E-09 3.146E-06 9.250E-05 1.826E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 9.250E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.59307516E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.76329667E-08 sigma(3 1)= -7.47840895E-08 sigma(3 3)= -1.18192062E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51588526 2 1.90945 1.58090097 3 1.90945 1.51708381 4 1.90945 1.53071742 5 1.90945 1.51708381 6 1.90945 1.53071742 7 1.90945 1.50417042 8 1.90945 1.52835949 9 1.41465 4.63866314 10 1.50737 2.69188072 11 1.41465 4.63866314 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430842563872215 Compensation charge over fine fft grid = 0.430857965649215 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00107 -4.09571 33.39934 0.00000 -0.00085 -0.00110 0.00000 0.00616 0.01421 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85874 0.00000 0.00000 -0.00096 0.00616 0.00000 -1.13703 -0.00003 0.00000 8.87272 0.00025 -0.00107 0.01421 0.00000 -0.00003 -1.13623 0.00000 0.00025 8.86351 Atom # 11 0.65176 -1.87955 -0.00205 0.00218 0.00099 0.01460 -0.01555 -0.00704 -1.87955 5.49104 0.00555 -0.00593 -0.00269 -0.03971 0.04249 0.01929 -0.00205 0.00555 -0.37252 0.00058 0.00109 1.31022 -0.00299 -0.00584 0.00218 -0.00593 0.00058 -0.37066 0.00022 -0.00299 1.30018 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.36998 -0.00584 -0.00134 1.29670 0.01460 -0.03971 1.31022 -0.00299 -0.00584 -2.09243 0.01486 0.02998 -0.01555 0.04249 -0.00299 1.30018 -0.00134 0.01486 -2.04092 0.00770 -0.00704 0.01929 -0.00584 -0.00134 1.29670 0.02998 0.00770 -2.02358 Augmentation waves occupancies Rhoij: Atom # 1 1.46687 -0.01096 0.00000 0.10531 -0.04414 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00469 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27513 0.00000 0.00000 0.00907 0.00000 0.00000 0.10531 0.00469 0.00000 0.84769 0.00597 0.00000 0.00363 0.00005 -0.04414 -0.00050 0.00000 0.00597 1.11133 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02955 0.01303 0.01695 0.01047 0.01111 -0.00915 -0.00409 0.02955 0.00249 0.02970 -0.02824 -0.01300 0.00145 -0.00129 -0.00059 0.01303 0.02970 1.84458 -0.04746 -0.00072 0.05435 -0.00639 -0.00979 0.01695 -0.02824 -0.04746 1.82109 0.09480 -0.00629 0.03454 0.00151 0.01047 -0.01300 -0.00072 0.09480 1.76790 -0.00986 0.00153 0.02755 0.01111 0.00145 0.05435 -0.00629 -0.00986 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00639 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00979 0.00151 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15835728935148E+00 1.00944457502937E-15 1.20121925015422E-01 8.53289318625633E+00 -4.27923254729225E-17 -5.67555377152792E-01 1.07133698863385E+01 -3.76480723366753E+00 5.75461156076967E-01 1.49313972450694E+01 -3.60858362458070E+00 -6.76900085563874E-01 1.07133698863385E+01 3.76480723366753E+00 5.75461156076966E-01 1.49313972450694E+01 3.60858362458070E+00 -6.76900085563873E-01 1.71562217978353E+01 -8.84892243793287E-16 2.14618792632969E-01 2.13800868831631E+01 5.65223600059701E-16 -8.74576246669109E-01 1.05474544190030E+01 2.15735262379816E+00 3.76145829051674E+00 9.80305951423425E+00 1.22936934713544E-15 2.85076284156341E+00 1.05474544190030E+01 -2.15735262379815E+00 3.76145829051675E+00 Reduced coordinates (xred) 1.63634460194555E-01 1.63634460194555E-01 3.97605039277919E-03 3.35775709799243E-01 3.35775709799243E-01 -1.87861523195085E-02 6.78171381480049E-01 1.64986806348009E-01 1.90478345677130E-02 8.33506406532697E-01 3.41616825135760E-01 -2.24054755260788E-02 1.64986806348009E-01 6.78171381480050E-01 1.90478345677130E-02 3.41616825135760E-01 8.33506406532696E-01 -2.24054755260788E-02 6.75110121022012E-01 6.75110121022012E-01 7.10390825518785E-03 8.41322361836949E-01 8.41322361836949E-01 -2.89485806078917E-02 2.68014768051097E-01 5.62085625053604E-01 1.24504728936966E-01 3.85757701959513E-01 3.85757701959513E-01 9.43605983209417E-02 5.62085625053603E-01 2.68014768051097E-01 1.24504728936966E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82607E-04 4.46710E-05 (free atoms) 2.31657628193467E-05 2.72082191588222E-23 9.58390935348793E-06 -1.48906481430212E-05 1.95075762398371E-21 1.25163539751301E-05 3.32645861377905E-05 -6.41912893166410E-05 -1.04681101691775E-05 3.57022706364318E-05 2.42166348870494E-06 1.78495760636870E-05 3.32645861377905E-05 6.41912893166410E-05 -1.04681101691775E-05 3.57022706364318E-05 -2.42166348870494E-06 1.78495760636870E-05 -6.63017812462330E-06 2.64487491966459E-21 1.01144665574164E-05 -9.75376063477869E-06 6.17018426206996E-22 -1.18508321568801E-05 -4.82850809702827E-05 -1.73464826522536E-05 7.37401459520925E-05 -3.32547275248026E-05 -2.04948004912429E-21 -1.82607121422358E-04 -4.82850809702827E-05 1.73464826522536E-05 7.37401459520925E-05 Reduced forces (fred) -2.94349731006181E-04 -2.94349731006181E-04 -2.89543020582690E-04 1.89204141887593E-04 1.89204141887593E-04 -3.78136186703647E-04 -8.93585753356563E-04 4.82501554704139E-05 3.16255937570294E-04 -4.35875876694745E-04 -4.71407327410851E-04 -5.39260126424247E-04 4.82501554704139E-05 -8.93585753356563E-04 3.16255937570294E-04 -4.71407327410851E-04 -4.35875876694745E-04 -5.39260126424247E-04 8.42446313002947E-05 8.42446313002946E-05 -3.05571879971000E-04 1.23933618829425E-04 1.23933618829425E-04 3.58029861569252E-04 4.86265127651837E-04 7.40778480283645E-04 -2.22779074902320E-03 4.22542533045132E-04 4.22542533045132E-04 5.51681110144238E-03 7.40778480283645E-04 4.86265127651837E-04 -2.22779074902320E-03 Scale of Primitive Cell (acell) [bohr] 1.46723320072466E+01 1.46723320072466E+01 3.02113688582953E+01 Real space primitive translations (rprimd) [bohr] 1.27062395182755E+01 -7.33616600362329E+00 0.00000000000000E+00 1.27062395182755E+01 7.33616600362329E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02113688582953E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63231047435252E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720092123916E+01 1.46720092123916E+01 3.02113688582953E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.59307516229542E-06 0.00000000000000E+00 -7.47840894568225E-08 0.00000000000000E+00 3.76329666745980E-08 0.00000000000000E+00 -7.47840894568225E-08 0.00000000000000E+00 -1.18192062397441E-06 Total energy (etotal) [Ha]= -6.97162138464944E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.88605E-06 Relative =-2.70532E-08 --- Iteration: (106/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.718330135467 -6.972E+01 3.984E-04 1.431E+00 8.412E-02 8.417E-02 ETOT 2 -69.716079927416 2.250E-03 1.289E-05 8.998E-02 6.674E-02 1.743E-02 ETOT 3 -69.715945964942 1.340E-04 1.948E-05 1.194E-02 1.829E-02 3.133E-03 ETOT 4 -69.715962577745 -1.661E-05 3.058E-06 4.617E-03 2.571E-03 3.689E-03 ETOT 5 -69.715964561333 -1.984E-06 9.090E-07 8.246E-04 1.086E-03 3.808E-03 ETOT 6 -69.715968854533 -4.293E-06 9.832E-07 2.295E-04 6.368E-04 3.550E-03 ETOT 7 -69.715974031978 -5.177E-06 3.657E-07 1.008E-04 2.757E-04 3.524E-03 ETOT 8 -69.715977279008 -3.247E-06 4.039E-07 5.440E-05 1.489E-04 3.673E-03 At SCF step 8, forces are converged : for the second time, max diff in force= 1.489E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.43052719E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.09596321E-06 sigma(3 1)= 2.38136911E-08 sigma(3 3)= -9.90872862E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.52141062 2 1.90945 1.58166451 3 1.90945 1.51480437 4 1.90945 1.53138356 5 1.90945 1.51480437 6 1.90945 1.53138356 7 1.90945 1.51014233 8 1.90945 1.52581001 9 1.41465 4.64514085 10 1.50737 2.69241342 11 1.41465 4.64514085 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430955050657372 Compensation charge over fine fft grid = 0.430775409022241 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44954 -4.09533 0.00000 0.00011 0.00008 0.00000 -0.00067 -0.00122 -4.09533 33.39451 0.00000 -0.00057 -0.00124 0.00000 0.00313 0.01560 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13576 0.00000 0.00000 0.00011 -0.00057 0.00000 0.12782 0.00000 0.00000 -1.13696 -0.00005 0.00008 -0.00124 0.00000 0.00000 0.12777 0.00000 -0.00005 -1.13616 0.00000 0.00000 -1.13576 0.00000 0.00000 8.85756 0.00000 0.00000 -0.00067 0.00313 0.00000 -1.13696 -0.00005 0.00000 8.87151 0.00048 -0.00122 0.01560 0.00000 -0.00005 -1.13616 0.00000 0.00048 8.86234 Atom # 11 0.65185 -1.87985 -0.00200 0.00226 0.00093 0.01420 -0.01606 -0.00663 -1.87985 5.49201 0.00539 -0.00613 -0.00253 -0.03862 0.04390 0.01817 -0.00200 0.00539 -0.37269 0.00060 0.00107 1.31108 -0.00313 -0.00576 0.00226 -0.00613 0.00060 -0.37087 0.00022 -0.00313 1.30130 -0.00136 0.00093 -0.00253 0.00107 0.00022 -0.37018 -0.00576 -0.00136 1.29777 0.01420 -0.03862 1.31108 -0.00313 -0.00576 -2.09701 0.01562 0.02957 -0.01606 0.04390 -0.00313 1.30130 -0.00136 0.01562 -2.04669 0.00774 -0.00663 0.01817 -0.00576 -0.00136 1.29777 0.02957 0.00774 -2.02922 Augmentation waves occupancies Rhoij: Atom # 1 1.46173 -0.01105 0.00000 0.10702 -0.04585 0.00000 -0.00035 -0.00048 -0.01105 0.00017 0.00000 0.00532 -0.00122 0.00000 0.00003 -0.00001 0.00000 0.00000 1.27698 0.00000 0.00000 0.00912 0.00000 0.00000 0.10702 0.00532 0.00000 0.85295 0.00077 0.00000 0.00362 -0.00004 -0.04585 -0.00122 0.00000 0.00077 1.11005 0.00000 -0.00002 0.00795 0.00000 0.00000 0.00912 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00035 0.00003 0.00000 0.00362 -0.00002 0.00000 0.00002 -0.00000 -0.00048 -0.00001 0.00000 -0.00004 0.00795 0.00000 -0.00000 0.00007 Atom # 11 2.00288 0.02965 0.01222 0.01709 0.01037 0.01078 -0.00949 -0.00381 0.02965 0.00250 0.02892 -0.02924 -0.01222 0.00141 -0.00133 -0.00055 0.01222 0.02892 1.84340 -0.04394 0.00180 0.05414 -0.00658 -0.00963 0.01709 -0.02924 -0.04394 1.83026 0.09127 -0.00648 0.03504 0.00142 0.01037 -0.01222 0.00180 0.09127 1.76380 -0.00971 0.00143 0.02755 0.01078 0.00141 0.05414 -0.00648 -0.00971 0.00202 -0.00042 -0.00051 -0.00949 -0.00133 -0.00658 0.03504 0.00143 -0.00042 0.00116 0.00017 -0.00381 -0.00055 -0.00963 0.00142 0.02755 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.19768772430612E+00 7.06692338195477E-18 8.03923743961379E-02 8.56626174161413E+00 1.99053129403003E-16 -6.41476893182251E-01 1.07242779190509E+01 -3.76845387338786E+00 6.07731832131069E-01 1.49554781940735E+01 -3.60357375975909E+00 -6.12615682843494E-01 1.07242779190509E+01 3.76845387338786E+00 6.07731832131069E-01 1.49554781940735E+01 3.60357375975909E+00 -6.12615682843494E-01 1.71945414115132E+01 1.40720009857254E-16 2.25509584868590E-01 2.14135664728159E+01 -1.20160677411012E-18 -8.89498511165794E-01 1.04798393577478E+01 2.15269103555832E+00 3.75002296051923E+00 9.75411627956127E+00 1.65134851465626E-16 2.80026447147737E+00 1.04798393577478E+01 -2.15269103555832E+00 3.75002296051923E+00 Reduced coordinates (xred) 1.65144632544805E-01 1.65144632544805E-01 2.66039315387461E-03 3.37012241146483E-01 3.37012241146483E-01 -2.12281419451744E-02 6.78695006022002E-01 1.65130000776365E-01 2.01114299426743E-02 8.33923149587705E-01 3.42828011100589E-01 -2.02730492890051E-02 1.65130000776365E-01 6.78695006022002E-01 2.01114299426743E-02 3.42828011100589E-01 8.33923149587705E-01 -2.02730492890051E-02 6.76464379839060E-01 6.76464379839060E-01 7.46269979241119E-03 8.42448461840140E-01 8.42448461840140E-01 -2.94358235748392E-02 2.65611449008379E-01 5.58980246959156E-01 1.24098031510775E-01 3.83744588588641E-01 3.83744588588641E-01 9.26680482435733E-02 5.58980246959156E-01 2.65611449008379E-01 1.24098031510775E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.67293E-03 9.69404E-04 (free atoms) -5.63381328180950E-04 -2.62636419615201E-20 8.34367867595876E-04 1.29428090891649E-03 8.68145486081160E-20 4.25483191762621E-04 -1.22724359802114E-04 -8.55605312185496E-04 -1.94674196123436E-03 -5.28790418720588E-04 -6.34268245006729E-06 -1.39999674140259E-04 -1.22724359802114E-04 8.55605312185496E-04 -1.94674196123436E-03 -5.28790418720588E-04 6.34268245006729E-06 -1.39999674140259E-04 6.28555398979998E-05 6.54521083899156E-21 2.28456229764703E-04 2.06949166874162E-04 -7.62620115503333E-21 4.43660857790801E-05 -7.26161938102236E-04 -3.25533500698321E-04 -5.16062191857136E-04 1.75464914574217E-03 -4.35496337279960E-20 3.67293427956124E-03 -7.26161938102236E-04 3.25533500698321E-04 -5.16062191857136E-04 Reduced forces (fred) 7.16008400929059E-03 7.16008400929059E-03 -2.52131208119311E-02 -1.64491785153494E-02 -1.64491785153494E-02 -1.28573492987783E-02 -4.71856898698498E-03 7.83800757046359E-03 5.88270979318574E-02 6.67392225946355E-03 6.76700533951179E-03 4.23054246791654E-03 7.83800757046359E-03 -4.71856898698498E-03 5.88270979318574E-02 6.76700533951179E-03 6.67392225946355E-03 4.23054246791654E-03 -7.98838945500950E-04 -7.98838945500950E-04 -6.90354308333170E-03 -2.63014293579104E-03 -2.63014293579104E-03 -1.34066462065895E-03 6.84017298155820E-03 1.16175934408722E-02 1.55944864310930E-02 -2.23000562175336E-02 -2.23000562175336E-02 -1.10989575847034E-01 1.16175934408722E-02 6.84017298155820E-03 1.55944864310930E-02 Scale of Primitive Cell (acell) [bohr] 1.46756645600703E+01 1.46756645600703E+01 3.02182308201530E+01 Real space primitive translations (rprimd) [bohr] 1.27091255090209E+01 -7.33783228003515E+00 0.00000000000000E+00 1.27091255090209E+01 7.33783228003515E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02182308201530E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63614917615113E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46753416918984E+01 1.46753416918984E+01 3.02182308201530E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.43052718769336E-06 0.00000000000000E+00 2.38136911243227E-08 0.00000000000000E+00 -8.09596320879403E-06 0.00000000000000E+00 2.38136911243227E-08 0.00000000000000E+00 -9.90872861757909E-06 Total energy (etotal) [Ha]= -6.97159772790085E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.36567E-04 Relative = 3.39330E-06 --- Iteration: (107/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.720836131985 -6.972E+01 6.722E-01 2.621E+00 8.306E-02 8.233E-02 ETOT 2 -69.717608044179 3.228E-03 3.323E-03 9.335E-01 7.041E-02 2.021E-02 ETOT 3 -69.716066360432 1.542E-03 6.222E-03 2.841E-02 2.652E-02 7.281E-03 ETOT 4 -69.716229730589 -1.634E-04 2.107E-04 3.871E-02 8.001E-03 4.158E-03 ETOT 5 -69.716175368117 5.436E-05 8.305E-06 8.062E-03 2.909E-03 1.576E-03 ETOT 6 -69.716176563521 -1.195E-06 1.669E-04 5.041E-04 1.693E-03 7.505E-04 ETOT 7 -69.716183939624 -7.376E-06 1.785E-05 1.480E-03 6.649E-04 1.018E-03 ETOT 8 -69.716186017963 -2.078E-06 1.538E-05 3.476E-04 6.821E-04 3.358E-04 ETOT 9 -69.716189883567 -3.866E-06 4.317E-06 5.897E-05 3.063E-04 9.951E-05 ETOT 10 -69.716197602564 -7.719E-06 4.543E-06 4.849E-05 2.362E-04 2.249E-04 At SCF step 10, forces are converged : for the second time, max diff in force= 2.362E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.33535417E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08096156E-05 sigma(3 1)= -6.72626722E-08 sigma(3 3)= 8.65670060E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51582471 2 1.90945 1.57973207 3 1.90945 1.51750576 4 1.90945 1.52950050 5 1.90945 1.51750576 6 1.90945 1.52950050 7 1.90945 1.50360075 8 1.90945 1.52793972 9 1.41465 4.63814185 10 1.50737 2.69026644 11 1.41465 4.63814185 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429976669905102 Compensation charge over fine fft grid = 0.430650878201180 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44962 -4.09647 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00105 -4.09647 33.40890 0.00000 -0.00086 -0.00108 0.00000 0.00634 0.01396 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13600 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13721 -0.00003 0.00006 -0.00108 0.00000 0.00000 0.12778 0.00000 -0.00003 -1.13640 0.00000 0.00000 -1.13600 0.00000 0.00000 8.86129 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13721 -0.00003 0.00000 8.87529 0.00026 -0.00105 0.01396 0.00000 -0.00003 -1.13640 0.00000 0.00026 8.86608 Atom # 11 0.65189 -1.87997 -0.00205 0.00219 0.00098 0.01459 -0.01558 -0.00702 -1.87997 5.49241 0.00554 -0.00594 -0.00268 -0.03966 0.04256 0.01924 -0.00205 0.00554 -0.37275 0.00058 0.00109 1.31145 -0.00299 -0.00584 0.00219 -0.00594 0.00058 -0.37088 0.00022 -0.00299 1.30142 -0.00134 0.00098 -0.00268 0.00109 0.00022 -0.37021 -0.00584 -0.00134 1.29794 0.01459 -0.03966 1.31145 -0.00299 -0.00584 -2.09894 0.01489 0.02996 -0.01558 0.04256 -0.00299 1.30142 -0.00134 0.01489 -2.04747 0.00770 -0.00702 0.01924 -0.00584 -0.00134 1.29794 0.02996 0.00770 -2.03014 Augmentation waves occupancies Rhoij: Atom # 1 1.46580 -0.01106 0.00000 0.10209 -0.04124 0.00000 -0.00044 -0.00040 -0.01106 0.00015 0.00000 0.00412 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 1.27527 0.00000 0.00000 0.00907 0.00000 0.00000 0.10209 0.00412 0.00000 0.84841 0.00571 0.00000 0.00364 0.00005 -0.04124 0.00001 0.00000 0.00571 1.11129 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00040 0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02955 0.01294 0.01697 0.01046 0.01110 -0.00916 -0.00407 0.02955 0.00249 0.02966 -0.02828 -0.01295 0.00144 -0.00129 -0.00059 0.01294 0.02966 1.84466 -0.04725 -0.00062 0.05434 -0.00640 -0.00978 0.01697 -0.02828 -0.04725 1.82179 0.09466 -0.00629 0.03456 0.00151 0.01046 -0.01295 -0.00062 0.09466 1.76791 -0.00985 0.00152 0.02755 0.01110 0.00144 0.05434 -0.00629 -0.00985 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00640 0.03456 0.00152 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00978 0.00151 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16041595547449E+00 1.11802184833981E-15 1.18061478766357E-01 8.53478195968247E+00 -2.46901864064213E-16 -5.71066568879757E-01 1.07139418038593E+01 -3.76501490707202E+00 5.77283448049576E-01 1.49325068125174E+01 -3.60843286271477E+00 -6.74034327243673E-01 1.07139418038593E+01 3.76501490707203E+00 5.77283448049576E-01 1.49325068125174E+01 3.60843286271475E+00 -6.74034327243671E-01 1.71578077872427E+01 -1.92196852947903E-15 2.15098365275701E-01 2.13815515224219E+01 -1.80656005542617E-15 -8.74671343551922E-01 1.05441574208004E+01 2.15725138647590E+00 3.76067451721234E+00 9.80080579080663E+00 7.13254482710792E-16 2.84824425547709E+00 1.05441574208004E+01 -2.15725138647590E+00 3.76067451721234E+00 Reduced coordinates (xred) 1.63713613248820E-01 1.63713613248820E-01 3.90780504424241E-03 3.35846224960242E-01 3.35846224960242E-01 -1.89021587886670E-02 6.78200348161738E-01 1.64993286137913E-01 1.91079359145604E-02 8.33530338909974E-01 3.41666887186158E-01 -2.23103655105661E-02 1.64993286137913E-01 6.78200348161739E-01 1.91079359145604E-02 3.41666887186158E-01 8.33530338909972E-01 -2.23103655105661E-02 6.75164872536859E-01 6.75164872536859E-01 7.11970140994210E-03 8.41370452873933E-01 8.41370452873932E-01 -2.89513999324943E-02 2.67888889946577E-01 5.61942611758028E-01 1.24477374006127E-01 3.85664641693242E-01 3.85664641693242E-01 9.42761634454434E-02 5.61942611758027E-01 2.67888889946577E-01 1.24477374006127E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.24932E-04 9.03324E-05 (free atoms) -2.95832024310923E-06 1.45683646831371E-21 4.52982363969390E-05 2.59507383687290E-06 2.31307727189023E-22 1.60394712647597E-05 -6.19309256652682E-06 -1.81219001737803E-04 -2.24932057042572E-04 6.68951540070006E-06 2.01245923100405E-07 -1.00507930123518E-05 -6.19309256652682E-06 1.81219001737803E-04 -2.24932057042572E-04 6.68951540070006E-06 -2.01245923100404E-07 -1.00507930123518E-05 -4.93632503782074E-06 -2.94790474299179E-22 1.34367275356966E-05 4.46529218437051E-06 1.73249309121961E-21 -4.71737173181933E-05 3.34679410385645E-05 -4.60707149286239E-05 2.06685306341574E-04 -6.70944484857890E-05 3.19720574873940E-22 2.89943695474979E-05 3.34679410385645E-05 4.60707149286239E-05 2.06685306341574E-04 Reduced forces (fred) 3.75895519517022E-05 3.75895519517022E-05 -1.36853725147065E-03 -3.29740037566430E-05 -3.29740037566430E-05 -4.84579879167215E-04 -1.25077594955915E-03 1.40815956974929E-03 6.79558242434095E-03 -8.35231588300531E-05 -8.64759393217031E-05 3.03651659276380E-04 1.40815956974929E-03 -1.25077594955915E-03 6.79558242434095E-03 -8.64759393217031E-05 -8.35231588300531E-05 3.03651659276380E-04 6.27228397236099E-05 6.27228397236099E-05 -4.05946536402126E-04 -5.67377155785928E-05 -5.67377155785928E-05 1.42519874006962E-03 -7.63242744955855E-04 -8.72702522870699E-05 -6.24431685554937E-03 8.52527802864461E-04 8.52527802864461E-04 -8.75969529165560E-04 -8.72702522870699E-05 -7.63242744955855E-04 -6.24431685554937E-03 Scale of Primitive Cell (acell) [bohr] 1.46724984345490E+01 1.46724984345490E+01 3.02117115438764E+01 Real space primitive translations (rprimd) [bohr] 1.27063836443194E+01 -7.33624921727448E+00 0.00000000000000E+00 1.27063836443194E+01 7.33624921727448E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117115438764E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63250213731460E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721756360326E+01 1.46721756360326E+01 3.02117115438764E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.33535417246385E-05 0.00000000000000E+00 -6.72626721637623E-08 0.00000000000000E+00 1.08096155590860E-05 0.00000000000000E+00 -6.72626721637623E-08 0.00000000000000E+00 8.65670059907630E-06 Total energy (etotal) [Ha]= -6.97161976025643E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.20324E-04 Relative =-3.16030E-06 --- Iteration: (108/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716522315339 -6.972E+01 2.377E-05 1.991E-01 2.158E-02 2.161E-02 ETOT 2 -69.716319078759 2.032E-04 2.637E-06 7.704E-02 1.843E-02 5.662E-03 ETOT 3 -69.716189562154 1.295E-04 6.557E-06 2.086E-03 7.385E-03 2.042E-03 ETOT 4 -69.716205700365 -1.614E-05 5.804E-07 3.216E-03 2.152E-03 1.325E-03 ETOT 5 -69.716201424229 4.276E-06 2.713E-07 7.839E-04 8.253E-04 8.529E-04 ETOT 6 -69.716201460317 -3.609E-08 4.857E-07 2.862E-05 4.780E-04 8.889E-04 ETOT 7 -69.716202314543 -8.542E-07 1.206E-07 9.802E-05 2.332E-04 8.307E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 2.332E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.17321127E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.80115072E-06 sigma(3 1)= -4.57888955E-08 sigma(3 3)= 2.28231229E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51731569 2 1.90945 1.58346127 3 1.90945 1.51555949 4 1.90945 1.52917298 5 1.90945 1.51555949 6 1.90945 1.52917298 7 1.90945 1.50489381 8 1.90945 1.52933582 9 1.41465 4.64040834 10 1.50737 2.68143188 11 1.41465 4.64040834 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430599401937195 Compensation charge over fine fft grid = 0.430080071863028 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09602 0.00000 0.00015 0.00006 0.00000 -0.00105 -0.00102 -4.09602 33.40328 0.00000 -0.00093 -0.00106 0.00000 0.00707 0.01372 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13589 0.00000 0.00000 0.00015 -0.00093 0.00000 0.12783 0.00000 0.00000 -1.13710 -0.00002 0.00006 -0.00106 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13630 0.00000 0.00000 -1.13589 0.00000 0.00000 8.85974 0.00000 0.00000 -0.00105 0.00707 0.00000 -1.13710 -0.00002 0.00000 8.87374 0.00020 -0.00102 0.01372 0.00000 -0.00002 -1.13630 0.00000 0.00020 8.86453 Atom # 11 0.65174 -1.87949 -0.00206 0.00217 0.00100 0.01468 -0.01545 -0.00712 -1.87949 5.49082 0.00557 -0.00589 -0.00272 -0.03991 0.04222 0.01948 -0.00206 0.00557 -0.37250 0.00057 0.00109 1.31008 -0.00296 -0.00585 0.00217 -0.00589 0.00057 -0.37062 0.00022 -0.00296 1.30000 -0.00135 0.00100 -0.00272 0.00109 0.00022 -0.36995 -0.00585 -0.00135 1.29650 0.01468 -0.03991 1.31008 -0.00296 -0.00585 -2.09167 0.01471 0.03001 -0.01545 0.04222 -0.00296 1.30000 -0.00135 0.01471 -2.03995 0.00772 -0.00712 0.01948 -0.00585 -0.00135 1.29650 0.03001 0.00772 -2.02249 Augmentation waves occupancies Rhoij: Atom # 1 1.46763 -0.01100 0.00000 0.10278 -0.04151 0.00000 -0.00046 -0.00039 -0.01100 0.00015 0.00000 0.00419 0.00007 0.00000 0.00003 0.00000 0.00000 0.00000 1.27449 0.00000 0.00000 0.00905 0.00000 0.00000 0.10278 0.00419 0.00000 0.84627 0.00712 0.00000 0.00364 0.00008 -0.04151 0.00007 0.00000 0.00712 1.11124 0.00000 0.00009 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00046 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00039 0.00000 0.00000 0.00008 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00263 0.02953 0.01314 0.01697 0.01055 0.01117 -0.00908 -0.00413 0.02953 0.00249 0.02984 -0.02805 -0.01314 0.00145 -0.00128 -0.00060 0.01314 0.02984 1.84458 -0.04813 -0.00121 0.05440 -0.00635 -0.00982 0.01697 -0.02805 -0.04813 1.81902 0.09547 -0.00624 0.03446 0.00153 0.01055 -0.01314 -0.00121 0.09547 1.76866 -0.00989 0.00155 0.02758 0.01117 0.00145 0.05440 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00908 -0.00128 -0.00635 0.03446 0.00155 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.14948974676596E+00 9.27481162679633E-17 1.28894338955582E-01 8.52570223212723E+00 1.47212584170786E-16 -5.51722634098340E-01 1.07112856964180E+01 -3.76374375858692E+00 5.70603111845815E-01 1.49258376767122E+01 -3.60964374361138E+00 -6.91244665566588E-01 1.07112856964180E+01 3.76374375858692E+00 5.70603111845815E-01 1.49258376767122E+01 3.60964374361138E+00 -6.91244665566588E-01 1.71491686944592E+01 -2.59597045631811E-16 2.09054486036958E-01 2.13746932392708E+01 2.49247927034711E-16 -8.73707932122728E-01 1.05611956203420E+01 2.15838960055304E+00 3.76493245114338E+00 9.81303924179142E+00 -8.02674589529194E-17 2.86188053918032E+00 1.05611956203420E+01 -2.15838960055304E+00 3.76493245114338E+00 Reduced coordinates (xred) 1.63293264151531E-01 1.63293264151531E-01 4.26662081978195E-03 3.35508660493281E-01 3.35508660493281E-01 -1.82629531790385E-02 6.78049059248672E-01 1.64985102236317E-01 1.88879289545268E-02 8.33399431643626E-01 3.41341995938317E-01 -2.28813686122085E-02 1.64985102236317E-01 6.78049059248672E-01 1.88879289545268E-02 3.41341995938317E-01 8.33399431643626E-01 -2.28813686122085E-02 6.74864598903043E-01 6.74864598903043E-01 6.92005738825719E-03 8.41150031036591E-01 8.41150031036591E-01 -2.89212116203807E-02 2.68497559291567E-01 5.62723728835538E-01 1.24625637644619E-01 3.86168735635044E-01 3.86168735635044E-01 9.47330906162095E-02 5.62723728835538E-01 2.68497559291567E-01 1.24625637644619E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.30729E-04 2.37455E-04 (free atoms) 1.13885988438037E-04 -1.09109747751135E-21 -1.76719325066985E-04 -2.51957848365220E-04 -1.10741067478995E-20 7.01564062499944E-05 -6.72225695537322E-05 1.47231645372710E-04 4.80280450236763E-04 1.72251792957445E-04 -2.25619739073278E-06 1.32508917502887E-04 -6.72225695537322E-05 -1.47231645372710E-04 4.80280450236763E-04 1.72251792957445E-04 2.25619739073278E-06 1.32508917502887E-04 -8.49953907600598E-05 6.26759797308236E-21 3.15436919857361E-05 -2.28574958077170E-05 1.37194209059980E-21 9.45374079018386E-05 2.41775706565784E-04 -1.20271032208546E-04 -2.07183940133651E-04 -4.47685113444034E-04 1.92750707518309E-20 -8.30729036282582E-04 2.41775706565784E-04 1.20271032208546E-04 -2.07183940133651E-04 Reduced forces (fred) -1.44699398281796E-03 -1.44699398281796E-03 5.33867937820399E-03 3.20128485960848E-03 3.20128485960848E-03 -2.11942049435610E-03 1.93417007925777E-03 -2.25958999248819E-04 -1.45092413320480E-02 -2.20511973805308E-03 -2.17201763165310E-03 -4.00308582568797E-03 -2.25958999248819E-04 1.93417007925777E-03 -1.45092413320480E-02 -2.17201763165310E-03 -2.20511973805308E-03 -4.00308582568797E-03 1.07992054759206E-03 1.07992054759206E-03 -9.52932894310427E-04 2.90419035297294E-04 2.90419035297294E-04 -2.85596897703800E-03 -3.95420065677173E-03 -2.18962787543787E-03 6.25901342859536E-03 5.68812436222696E-03 5.68812436222696E-03 2.50962704457818E-02 -2.18962787543787E-03 -3.95420065677173E-03 6.25901342859536E-03 Scale of Primitive Cell (acell) [bohr] 1.46716357956764E+01 1.46716357956764E+01 3.02099353094539E+01 Real space primitive translations (rprimd) [bohr] 1.27056365990558E+01 -7.33581789783821E+00 0.00000000000000E+00 1.27056365990558E+01 7.33581789783821E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02099353094539E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63150874215628E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46713130161383E+01 1.46713130161383E+01 3.02099353094539E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.17321126826992E-06 0.00000000000000E+00 -4.57888954862288E-08 0.00000000000000E+00 3.80115072461145E-06 0.00000000000000E+00 -4.57888954862288E-08 0.00000000000000E+00 2.28231229384474E-06 Total energy (etotal) [Ha]= -6.97162023145430E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.71198E-06 Relative =-6.75880E-08 --- Iteration: (109/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716246251185 -6.972E+01 5.297E-06 2.544E-02 9.855E-03 9.613E-03 ETOT 2 -69.716215836395 3.041E-05 3.555E-07 3.099E-03 7.531E-03 2.082E-03 ETOT 3 -69.716211359455 4.477E-06 5.101E-07 5.462E-04 2.231E-03 8.526E-04 ETOT 4 -69.716211315064 4.439E-08 1.178E-07 2.437E-04 7.532E-04 4.651E-04 ETOT 5 -69.716211200864 1.142E-07 2.652E-08 1.978E-05 2.702E-04 3.968E-04 ETOT 6 -69.716211328424 -1.276E-07 1.639E-08 4.005E-06 1.152E-04 4.214E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.152E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67428201E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.89797848E-07 sigma(3 1)= -6.87769223E-08 sigma(3 3)= -1.94967121E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51464180 2 1.90945 1.58099552 3 1.90945 1.51707135 4 1.90945 1.53018023 5 1.90945 1.51707135 6 1.90945 1.53018023 7 1.90945 1.50503060 8 1.90945 1.52907206 9 1.41465 4.63959898 10 1.50737 2.68982105 11 1.41465 4.63959898 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430803985861681 Compensation charge over fine fft grid = 0.430688527983386 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09563 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00105 -4.09563 33.39843 0.00000 -0.00087 -0.00109 0.00000 0.00645 0.01403 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85848 0.00000 0.00000 -0.00099 0.00645 0.00000 -1.13701 -0.00002 0.00000 8.87247 0.00023 -0.00105 0.01403 0.00000 -0.00002 -1.13621 0.00000 0.00023 8.86327 Atom # 11 0.65174 -1.87949 -0.00206 0.00218 0.00099 0.01463 -0.01551 -0.00708 -1.87949 5.49084 0.00556 -0.00592 -0.00271 -0.03977 0.04238 0.01940 -0.00206 0.00556 -0.37249 0.00057 0.00109 1.31004 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37062 0.00022 -0.00297 1.29999 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.36995 -0.00585 -0.00134 1.29650 0.01463 -0.03977 1.31004 -0.00297 -0.00585 -2.09149 0.01478 0.03000 -0.01551 0.04238 -0.00297 1.29999 -0.00134 0.01478 -2.03993 0.00769 -0.00708 0.01940 -0.00585 -0.00134 1.29650 0.03000 0.00769 -2.02251 Augmentation waves occupancies Rhoij: Atom # 1 1.46730 -0.01096 0.00000 0.10483 -0.04341 0.00000 -0.00044 -0.00041 -0.01096 0.00015 0.00000 0.00458 -0.00032 0.00000 0.00003 0.00000 0.00000 0.00000 1.27489 0.00000 0.00000 0.00906 0.00000 0.00000 0.10483 0.00458 0.00000 0.84704 0.00646 0.00000 0.00364 0.00006 -0.04341 -0.00032 0.00000 0.00646 1.11119 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02955 0.01304 0.01694 0.01048 0.01113 -0.00912 -0.00411 0.02955 0.00249 0.02973 -0.02816 -0.01306 0.00145 -0.00128 -0.00059 0.01304 0.02973 1.84457 -0.04768 -0.00092 0.05436 -0.00637 -0.00980 0.01694 -0.02816 -0.04768 1.82031 0.09504 -0.00626 0.03451 0.00152 0.01048 -0.01306 -0.00092 0.09504 1.76829 -0.00987 0.00153 0.02756 0.01113 0.00145 0.05436 -0.00626 -0.00987 0.00203 -0.00041 -0.00052 -0.00912 -0.00128 -0.00637 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00980 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15460978009127E+00 3.69710853192525E-16 1.23530934338764E-01 8.52985915973751E+00 -1.22669024009861E-16 -5.60995194035572E-01 1.07125968583215E+01 -3.76450263989314E+00 5.73626498334599E-01 1.49291779074991E+01 -3.60895157322479E+00 -6.82755191352444E-01 1.07125968583215E+01 3.76450263989315E+00 5.73626498334599E-01 1.49291779074991E+01 3.60895157322478E+00 -6.82755191352444E-01 1.71531121552795E+01 -1.23278444056077E-15 2.13117236828110E-01 2.13775306803325E+01 2.73545344350278E-16 -8.73571365378329E-01 1.05534153768748E+01 2.15778442779043E+00 3.76234647053932E+00 9.80723125508396E+00 -7.79873293633100E-16 2.85473463014369E+00 1.05534153768748E+01 -2.15778442779043E+00 3.76234647053932E+00 Reduced coordinates (xred) 1.63489858507662E-01 1.63489858507662E-01 4.08896068781663E-03 3.35662201971020E-01 3.35662201971020E-01 -1.85693349341541E-02 6.78132088591096E-01 1.64980038573894E-01 1.89874399779720E-02 8.33458760258739E-01 3.41510400709793E-01 -2.25996763627392E-02 1.64980038573894E-01 6.78132088591097E-01 1.89874399779720E-02 3.41510400709793E-01 8.33458760258738E-01 -2.25996763627392E-02 6.74999585441474E-01 6.74999585441473E-01 7.05433022061090E-03 8.41236518269108E-01 8.41236518269108E-01 -2.89158257415801E-02 2.68224607728614E-01 5.62359479858040E-01 1.24536310636107E-01 3.85928627504067E-01 3.85928627504067E-01 9.44937212633329E-02 5.62359479858039E-01 2.68224607728613E-01 1.24536310636107E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.21430E-04 9.19668E-05 (free atoms) 6.90963483509359E-05 4.10232549727668E-21 -5.94162999682654E-05 -1.05504482705153E-04 -4.00699292827699E-21 -4.09231454486995E-05 4.37996801904701E-05 7.75357450171088E-06 9.54185052242188E-05 8.47361267023789E-05 -1.50625337122690E-06 5.57443066316682E-05 4.37996801904701E-05 -7.75357450171087E-06 9.54185052242188E-05 8.47361267023789E-05 1.50625337122690E-06 5.57443066316682E-05 -3.08267252635316E-05 2.68558263730535E-21 6.62267149654384E-06 -7.70099140989292E-06 2.53420275954057E-21 2.23875899620736E-05 -2.91140886213225E-05 2.13891742838289E-05 9.52168581587399E-05 -1.23907585515411E-04 -1.05544427652649E-20 -4.21430156070906E-04 -2.91140886213225E-05 -2.13891742838289E-05 9.52168581587399E-05 Reduced forces (fred) -8.77939363480267E-04 -8.77939363480267E-04 1.79501629152402E-03 1.34054173051278E-03 1.34054173051278E-03 1.23632257175316E-03 -4.99638959995519E-04 -6.13399985326394E-04 -2.88267312979474E-03 -1.08770858117031E-03 -1.06560871898661E-03 -1.68408229083599E-03 -6.13399985326394E-04 -4.99638959995519E-04 -2.88267312979474E-03 -1.06560871898661E-03 -1.08770858117031E-03 -1.68408229083599E-03 3.91684889317013E-04 3.91684889317012E-04 -2.00076464472835E-04 9.78489262881116E-05 9.78489262881115E-05 -6.76347883179287E-04 5.26835882235822E-04 2.13012316476281E-04 -2.87658120269955E-03 1.57437186412910E-03 1.57437186412911E-03 1.27317587310355E-02 2.13012316476281E-04 5.26835882235822E-04 -2.87658120269955E-03 Scale of Primitive Cell (acell) [bohr] 1.46720748353902E+01 1.46720748353902E+01 3.02108393232623E+01 Real space primitive translations (rprimd) [bohr] 1.27060168074479E+01 -7.33603741769510E+00 0.00000000000000E+00 1.27060168074479E+01 7.33603741769510E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108393232623E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63201431563321E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717520461931E+01 1.46717520461931E+01 3.02108393232623E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.67428201348095E-06 0.00000000000000E+00 -6.87769222833148E-08 0.00000000000000E+00 -7.89797847782696E-07 0.00000000000000E+00 -6.87769222833148E-08 0.00000000000000E+00 -1.94967120979811E-06 Total energy (etotal) [Ha]= -6.97162113284237E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.01388E-06 Relative =-1.29294E-07 --- Iteration: (110/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716548153882 -6.972E+01 5.571E-05 2.176E-01 3.230E-02 3.233E-02 ETOT 2 -69.716215227596 3.329E-04 1.726E-06 1.441E-02 2.566E-02 6.671E-03 ETOT 3 -69.716189852290 2.538E-05 3.128E-06 2.389E-03 7.173E-03 1.635E-03 ETOT 4 -69.716191575382 -1.723E-06 5.310E-07 8.736E-04 1.225E-03 1.017E-03 ETOT 5 -69.716191713700 -1.383E-07 1.538E-07 1.340E-04 4.624E-04 7.668E-04 ETOT 6 -69.716192317512 -6.038E-07 1.989E-07 2.987E-05 2.113E-04 7.530E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.113E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.83029926E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.60543359E-06 sigma(3 1)= -1.37653256E-07 sigma(3 3)= -4.34422767E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51374925 2 1.90945 1.57893875 3 1.90945 1.51736039 4 1.90945 1.52832252 5 1.90945 1.51736039 6 1.90945 1.52832252 7 1.90945 1.50658366 8 1.90945 1.52555830 9 1.41465 4.63844513 10 1.50737 2.68546549 11 1.41465 4.63844513 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431054834558575 Compensation charge over fine fft grid = 0.431054143406030 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09555 0.00000 0.00013 0.00007 0.00000 -0.00087 -0.00112 -4.09555 33.39733 0.00000 -0.00076 -0.00115 0.00000 0.00517 0.01471 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00013 -0.00076 0.00000 0.12782 0.00000 0.00000 -1.13700 -0.00003 0.00007 -0.00115 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13620 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85826 0.00000 0.00000 -0.00087 0.00517 0.00000 -1.13700 -0.00003 0.00000 8.87223 0.00031 -0.00112 0.01471 0.00000 -0.00003 -1.13620 0.00000 0.00031 8.86303 Atom # 11 0.65181 -1.87972 -0.00204 0.00221 0.00097 0.01449 -0.01571 -0.00692 -1.87972 5.49159 0.00550 -0.00599 -0.00265 -0.03940 0.04293 0.01896 -0.00204 0.00550 -0.37262 0.00058 0.00108 1.31072 -0.00301 -0.00582 0.00221 -0.00599 0.00058 -0.37076 0.00022 -0.00301 1.30074 -0.00135 0.00097 -0.00265 0.00108 0.00022 -0.37009 -0.00582 -0.00135 1.29727 0.01449 -0.03940 1.31072 -0.00301 -0.00582 -2.09511 0.01501 0.02985 -0.01571 0.04293 -0.00301 1.30074 -0.00135 0.01501 -2.04382 0.00775 -0.00692 0.01896 -0.00582 -0.00135 1.29727 0.02985 0.00775 -2.02659 Augmentation waves occupancies Rhoij: Atom # 1 1.46553 -0.01098 0.00000 0.10690 -0.04579 0.00000 -0.00040 -0.00044 -0.01098 0.00016 0.00000 0.00504 -0.00090 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27562 0.00000 0.00000 0.00908 0.00000 0.00000 0.10690 0.00504 0.00000 0.84894 0.00461 0.00000 0.00363 0.00003 -0.04579 -0.00090 0.00000 0.00461 1.11071 0.00000 0.00005 0.00794 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00040 0.00003 0.00000 0.00363 0.00005 0.00000 0.00002 0.00000 -0.00044 -0.00000 0.00000 0.00003 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02959 0.01263 0.01687 0.01038 0.01101 -0.00926 -0.00400 0.02959 0.00249 0.02947 -0.02852 -0.01275 0.00144 -0.00130 -0.00058 0.01263 0.02947 1.84422 -0.04630 -0.00004 0.05432 -0.00642 -0.00972 0.01687 -0.02852 -0.04630 1.82432 0.09380 -0.00631 0.03470 0.00147 0.01038 -0.01275 -0.00004 0.09380 1.76678 -0.00980 0.00148 0.02754 0.01101 0.00144 0.05432 -0.00631 -0.00980 0.00203 -0.00041 -0.00051 -0.00926 -0.00130 -0.00642 0.03470 0.00148 -0.00041 0.00114 0.00017 -0.00400 -0.00058 -0.00972 0.00147 0.02754 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.17032764960383E+00 1.02513077199000E-16 1.08168028777860E-01 8.54394183883718E+00 -9.28196591774531E-17 -5.88365812510103E-01 1.07166629135856E+01 -3.76544189599223E+00 5.86274600331378E-01 1.49377398357629E+01 -3.60771441227652E+00 -6.60295867125103E-01 1.07166629135856E+01 3.76544189599224E+00 5.86274600331378E-01 1.49377398357629E+01 3.60771441227652E+00 -6.60295867125103E-01 1.71656656060741E+01 9.35032103634143E-17 2.16356984785388E-01 2.13890351268920E+01 -3.05182878764057E-16 -8.75784980507027E-01 1.05279785745743E+01 2.15703439306470E+00 3.75751058757268E+00 9.78996493272648E+00 5.82290448818018E-18 2.83664447490184E+00 1.05279785745743E+01 -2.15703439306470E+00 3.75751058757268E+00 Reduced coordinates (xred) 1.64094880844822E-01 1.64094880844822E-01 3.58014322232121E-03 3.36188720836423E-01 3.36188720836423E-01 -1.94737197275679E-02 6.78300313528199E-01 1.65062449119964E-01 1.94045048292964E-02 8.33642788458125E-01 3.41903520798097E-01 -2.18544592161274E-02 1.65062449119964E-01 6.78300313528199E-01 1.94045048292964E-02 3.41903520798097E-01 8.33642788458125E-01 -2.18544592161274E-02 6.75438020443881E-01 6.75438020443881E-01 7.16097909366545E-03 8.41620003374673E-01 8.41620003374673E-01 -2.89867135196856E-02 2.67252768803191E-01 5.61261216133093E-01 1.24366009207075E-01 3.85217485072990E-01 3.85217485072990E-01 9.38872012894936E-02 5.61261216133093E-01 2.67252768803191E-01 1.24366009207075E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.53006E-04 2.77788E-04 (free atoms) -1.25422452748103E-04 4.81127921789563E-21 2.55611566112434E-04 2.10790124114669E-04 1.24311476230076E-20 3.67359195053641E-05 6.65257471259764E-05 -4.32682657884076E-04 -7.53006273764639E-04 -1.37137075352909E-04 1.76388502905258E-06 -4.42496673183282E-05 6.65257471259764E-05 4.32682657884076E-04 -7.53006273764639E-04 -1.37137075352909E-04 -1.76388502905256E-06 -4.42496673183282E-05 3.78862402610291E-05 2.87986430815488E-21 9.53900845570217E-05 6.82369791790741E-05 4.05760377789518E-21 -3.11876691238393E-05 -1.87578298539301E-04 -1.78082470788774E-04 2.87213779668550E-04 3.24888362725798E-04 1.34538502340359E-20 6.63534421777855E-04 -1.87578298539301E-04 1.78082470788774E-04 2.87213779668550E-04 Reduced forces (fred) 1.59375088328067E-03 1.59375088328067E-03 -7.72287518186976E-03 -2.67852317614380E-03 -2.67852317614380E-03 -1.10991425523503E-03 -4.01978406823278E-03 2.32909048156099E-03 2.27508228672688E-02 1.75555031003594E-03 1.72966832802058E-03 1.33692955579480E-03 2.32909048156099E-03 -4.01978406823278E-03 2.27508228672688E-02 1.72966832802058E-03 1.75555031003594E-03 1.33692955579480E-03 -4.81422803949368E-04 -4.81422803949368E-04 -2.88205157468438E-03 -8.67091525131244E-04 -8.67091525131244E-04 9.42283166290371E-04 1.07704193463329E-03 3.69009620420873E-03 -8.67768311359428E-03 -4.12837656828301E-03 -4.12837656828301E-03 -2.00475807734399E-02 3.69009620420873E-03 1.07704193463329E-03 -8.67768311359428E-03 Scale of Primitive Cell (acell) [bohr] 1.46732817553662E+01 1.46732817553662E+01 3.02133244568157E+01 Real space primitive translations (rprimd) [bohr] 1.27070620001471E+01 -7.33664087768310E+00 0.00000000000000E+00 1.27070620001471E+01 7.33664087768310E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02133244568157E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63340429281612E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46729589396166E+01 1.46729589396166E+01 3.02133244568157E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.83029926172215E-07 0.00000000000000E+00 -1.37653256299630E-07 0.00000000000000E+00 -2.60543358829518E-06 0.00000000000000E+00 -1.37653256299630E-07 0.00000000000000E+00 -4.34422766960680E-06 Total energy (etotal) [Ha]= -6.97161923175123E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.90109E-05 Relative = 2.72690E-07 --- Iteration: (111/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716562399708 -6.972E+01 1.231E-02 1.981E-01 2.206E-02 2.188E-02 ETOT 2 -69.716329195936 2.332E-04 2.827E-04 7.595E-02 1.859E-02 5.464E-03 ETOT 3 -69.716200943569 1.283E-04 4.783E-04 2.108E-03 7.351E-03 1.953E-03 ETOT 4 -69.716215200041 -1.426E-05 1.653E-06 3.030E-03 2.143E-03 1.479E-03 ETOT 5 -69.716210609009 4.591E-06 4.728E-07 7.142E-04 8.100E-04 7.438E-04 ETOT 6 -69.716210470981 1.380E-07 3.484E-06 3.251E-05 4.867E-04 2.709E-04 ETOT 7 -69.716211017295 -5.463E-07 9.156E-07 1.176E-04 2.136E-04 2.147E-04 At SCF step 7, forces are converged : for the second time, max diff in force= 2.136E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.76025910E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.01870499E-06 sigma(3 1)= -9.21477348E-08 sigma(3 3)= 2.01801093E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51567609 2 1.90945 1.57903676 3 1.90945 1.51716284 4 1.90945 1.53012350 5 1.90945 1.51716284 6 1.90945 1.53012350 7 1.90945 1.50371750 8 1.90945 1.52826740 9 1.41465 4.63744170 10 1.50737 2.68978369 11 1.41465 4.63744170 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430980465694937 Compensation charge over fine fft grid = 0.430305529006499 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09606 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00108 -4.09606 33.40384 0.00000 -0.00084 -0.00111 0.00000 0.00610 0.01427 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13591 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13711 -0.00003 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13631 0.00000 0.00000 -1.13591 0.00000 0.00000 8.85992 0.00000 0.00000 -0.00096 0.00610 0.00000 -1.13711 -0.00003 0.00000 8.87391 0.00026 -0.00108 0.01427 0.00000 -0.00003 -1.13631 0.00000 0.00026 8.86470 Atom # 11 0.65179 -1.87966 -0.00205 0.00219 0.00098 0.01458 -0.01559 -0.00701 -1.87966 5.49141 0.00554 -0.00595 -0.00268 -0.03965 0.04259 0.01919 -0.00205 0.00554 -0.37260 0.00058 0.00109 1.31065 -0.00299 -0.00584 0.00219 -0.00595 0.00058 -0.37074 0.00022 -0.00299 1.30061 -0.00135 0.00098 -0.00268 0.00109 0.00022 -0.37006 -0.00584 -0.00135 1.29712 0.01458 -0.03965 1.31065 -0.00299 -0.00584 -2.09466 0.01488 0.02995 -0.01559 0.04259 -0.00299 1.30061 -0.00135 0.01488 -2.04311 0.00773 -0.00701 0.01919 -0.00584 -0.00135 1.29712 0.02995 0.00773 -2.02578 Augmentation waves occupancies Rhoij: Atom # 1 1.46603 -0.01104 0.00000 0.10449 -0.04368 0.00000 -0.00043 -0.00042 -0.01104 0.00015 0.00000 0.00455 -0.00042 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27514 0.00000 0.00000 0.00907 0.00000 0.00000 0.10449 0.00455 0.00000 0.84793 0.00580 0.00000 0.00363 0.00005 -0.04368 -0.00042 0.00000 0.00580 1.11111 0.00000 0.00007 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00007 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00005 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02960 0.01288 0.01690 0.01049 0.01109 -0.00917 -0.00406 0.02960 0.00249 0.02965 -0.02830 -0.01295 0.00144 -0.00129 -0.00059 0.01288 0.02965 1.84445 -0.04718 -0.00066 0.05439 -0.00638 -0.00977 0.01690 -0.02830 -0.04718 1.82183 0.09469 -0.00627 0.03460 0.00150 0.01049 -0.01295 -0.00066 0.09469 1.76777 -0.00985 0.00152 0.02758 0.01109 0.00144 0.05439 -0.00627 -0.00985 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00638 0.03460 0.00152 -0.00041 0.00114 0.00018 -0.00406 -0.00059 -0.00977 0.00150 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.16033628890135E+00 6.55247841562241E-16 1.18027780494059E-01 8.53522328169390E+00 -1.71430336537588E-16 -5.70463355041843E-01 1.07141186272278E+01 -3.76479370996204E+00 5.78737316296688E-01 1.49318682970656E+01 -3.60882271985683E+00 -6.75922533347674E-01 1.07141186272278E+01 3.76479370996205E+00 5.78737316296687E-01 1.49318682970656E+01 3.60882271985681E+00 -6.75922533347672E-01 1.71567311207550E+01 -1.46970209126696E-16 2.13641522785001E-01 2.13812204066453E+01 -4.23659315146364E-17 -8.72912832229146E-01 1.05447132546554E+01 2.15771824676822E+00 3.76049319383462E+00 9.80161185837118E+00 2.00305261229271E-16 2.84860087622009E+00 1.05447132546554E+01 -2.15771824676822E+00 3.76049319383461E+00 Reduced coordinates (xred) 1.63710541877387E-01 1.63710541877388E-01 3.90669115605608E-03 3.35863721454017E-01 3.35863721454017E-01 -1.88821998911369E-02 6.78192493777427E-01 1.65015383855597E-01 1.91560660193022E-02 8.33532107213045E-01 3.41615323380807E-01 -2.23728733367251E-02 1.65015383855597E-01 6.78192493777428E-01 1.91560660193021E-02 3.41615323380807E-01 8.33532107213043E-01 -2.23728733367250E-02 6.75122767386951E-01 6.75122767386951E-01 7.07148303676292E-03 8.41357749879426E-01 8.41357749879426E-01 -2.88932048658588E-02 2.67879047400697E-01 5.61996520815536E-01 1.24471420552573E-01 3.85696510372607E-01 3.85696510372607E-01 9.42880040925855E-02 5.61996520815536E-01 2.67879047400697E-01 1.24471420552573E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.14707E-04 8.34402E-05 (free atoms) 7.20642939397574E-06 -9.77394270723250E-22 7.04212492890928E-05 -3.10144545266058E-05 -2.92859664377689E-21 2.35602515996698E-05 -6.99852546698688E-05 -1.06871846550707E-04 -8.72768405528023E-05 2.00246498118165E-05 -1.22857997632374E-06 4.51181875377292E-05 -6.99852546698688E-05 1.06871846550707E-04 -8.72768405528023E-05 2.00246498118165E-05 1.22857997632373E-06 4.51181875377292E-05 1.85732647985129E-05 -1.97523290251362E-21 7.39231614331728E-05 3.47328561342874E-05 -2.64877555092471E-21 4.31037737589903E-06 1.28602164464129E-04 -2.14706970343172E-04 -1.84629240253577E-05 -1.86781215012324E-04 3.23195105522016E-21 -5.09718856169730E-05 1.28602164464129E-04 2.14706970343172E-04 -1.84629240253577E-05 Reduced forces (fred) -9.15676210503821E-05 -9.15676210503821E-05 -2.12754564443260E-03 3.94081404800912E-04 3.94081404800912E-04 -7.11795248999898E-04 1.05220953840749E-04 1.67329734652091E-03 2.63678170797110E-03 -2.63453949501662E-04 -2.45427618717915E-04 -1.36309713828744E-03 1.67329734652091E-03 1.05220953840749E-04 2.63678170797110E-03 -2.45427618717915E-04 -2.63453949501662E-04 -1.36309713828744E-03 -2.35998936471972E-04 -2.35998936471972E-04 -2.23334436292362E-03 -4.41328823836192E-04 -4.41328823836191E-04 -1.30223827389202E-04 -3.20921103687755E-03 -5.89245731804176E-05 5.57796318443383E-04 2.37331285447351E-03 2.37331285447351E-03 1.53994730749124E-03 -5.89245731804176E-05 -3.20921103687755E-03 5.57796318443383E-04 Scale of Primitive Cell (acell) [bohr] 1.46724927405102E+01 1.46724927405102E+01 3.02116998194481E+01 Real space primitive translations (rprimd) [bohr] 1.27063787132819E+01 -7.33624637025511E+00 0.00000000000000E+00 1.27063787132819E+01 7.33624637025511E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116998194481E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63249557980709E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721699421191E+01 1.46721699421191E+01 3.02116998194481E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.76025909796190E-06 0.00000000000000E+00 -9.21477348152278E-08 0.00000000000000E+00 4.01870498960774E-06 0.00000000000000E+00 -9.21477348152278E-08 0.00000000000000E+00 2.01801092509870E-06 Total energy (etotal) [Ha]= -6.97162110172951E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.86998E-05 Relative =-2.68227E-07 --- Iteration: (112/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716301625137 -6.972E+01 5.026E-04 4.886E-02 1.107E-02 1.120E-02 ETOT 2 -69.716241277087 6.035E-05 1.531E-04 1.925E-02 9.578E-03 2.707E-03 ETOT 3 -69.716208557113 3.272E-05 1.206E-05 4.938E-04 3.786E-03 1.079E-03 ETOT 4 -69.716212422696 -3.866E-06 6.757E-06 7.607E-04 1.065E-03 9.747E-04 ETOT 5 -69.716211330939 1.092E-06 1.492E-05 1.842E-04 4.186E-04 5.561E-04 ETOT 6 -69.716211323058 7.881E-09 1.607E-05 6.922E-06 2.568E-04 5.138E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.568E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.18260119E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.64946226E-06 sigma(3 1)= -9.06801398E-08 sigma(3 3)= 1.04367073E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51425616 2 1.90945 1.58075362 3 1.90945 1.51744618 4 1.90945 1.53070880 5 1.90945 1.51744618 6 1.90945 1.53070880 7 1.90945 1.50455289 8 1.90945 1.52803136 9 1.41465 4.63933053 10 1.50737 2.68870870 11 1.41465 4.63933053 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430819021791218 Compensation charge over fine fft grid = 0.430695685180978 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09588 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09588 33.40146 0.00000 -0.00087 -0.00109 0.00000 0.00647 0.01408 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00003 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85929 0.00000 0.00000 -0.00099 0.00647 0.00000 -1.13707 -0.00003 0.00000 8.87329 0.00023 -0.00106 0.01408 0.00000 -0.00003 -1.13627 0.00000 0.00023 8.86409 Atom # 11 0.65178 -1.87961 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00707 -1.87961 5.49122 0.00555 -0.00592 -0.00270 -0.03975 0.04242 0.01936 -0.00206 0.00555 -0.37257 0.00057 0.00109 1.31046 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37070 0.00022 -0.00297 1.30041 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29691 0.01462 -0.03975 1.31046 -0.00297 -0.00585 -2.09372 0.01477 0.03000 -0.01552 0.04242 -0.00297 1.30041 -0.00134 0.01477 -2.04211 0.00771 -0.00707 0.01936 -0.00585 -0.00134 1.29691 0.03000 0.00771 -2.02468 Augmentation waves occupancies Rhoij: Atom # 1 1.46663 -0.01102 0.00000 0.10423 -0.04323 0.00000 -0.00044 -0.00041 -0.01102 0.00015 0.00000 0.00447 -0.00029 0.00000 0.00003 0.00000 0.00000 0.00000 1.27489 0.00000 0.00000 0.00906 0.00000 0.00000 0.10423 0.00447 0.00000 0.84717 0.00635 0.00000 0.00364 0.00006 -0.04323 -0.00029 0.00000 0.00635 1.11107 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02957 0.01300 0.01683 0.01050 0.01112 -0.00914 -0.00410 0.02957 0.00249 0.02973 -0.02819 -0.01303 0.00145 -0.00129 -0.00059 0.01300 0.02973 1.84481 -0.04748 -0.00093 0.05439 -0.00635 -0.00980 0.01683 -0.02819 -0.04748 1.82097 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01303 -0.00093 0.09500 1.76860 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05439 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15526598368833E+00 -3.02206898581991E-17 1.22559602538163E-01 8.53064225619278E+00 1.38948761706514E-16 -5.62165124336711E-01 1.07126705661402E+01 -3.76440747845664E+00 5.75103364685380E-01 1.49292677073153E+01 -3.60884386323985E+00 -6.82369237191926E-01 1.07126705661402E+01 3.76440747845664E+00 5.75103364685380E-01 1.49292677073153E+01 3.60884386323985E+00 -6.82369237191926E-01 1.71533495081421E+01 -3.42259068659746E-16 2.13807873175504E-01 2.13780274603821E+01 -2.94734433472153E-16 -8.72318832660019E-01 1.05528097042715E+01 2.15788334606996E+00 3.76110780921208E+00 9.80664355526731E+00 -6.97980607123921E-17 2.85373205389449E+00 1.05528097042715E+01 -2.15788334606996E+00 3.76110780921208E+00 Reduced coordinates (xred) 1.63514821399350E-01 1.63514821399350E-01 4.05678759487817E-03 3.35691253079538E-01 3.35691253079538E-01 -1.86079626194299E-02 6.78124938041625E-01 1.64988557560723E-01 1.90362252105205E-02 8.33450571076986E-01 3.41519480114739E-01 -2.25867822613467E-02 1.64988557560723E-01 6.78124938041625E-01 1.90362252105205E-02 3.41519480114739E-01 8.33450571076986E-01 -2.25867822613467E-02 6.75005376848307E-01 6.75005376848307E-01 7.07715356139136E-03 8.41251644486058E-01 8.41251644486058E-01 -2.88742142257833E-02 2.68192621705939E-01 5.62339431274050E-01 1.24494655558792E-01 3.85903471826197E-01 3.85903471826197E-01 9.44600386717190E-02 5.62339431274050E-01 2.68192621705939E-01 1.24494655558792E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.13769E-04 1.46227E-04 (free atoms) 3.51826462255987E-05 1.90527627493964E-21 -3.72339484150066E-05 -1.66084500922680E-04 1.35472152833110E-20 -6.71811089050670E-05 2.38254608973895E-06 -8.55089737371406E-05 -7.54348479347422E-05 8.11947984578733E-05 -9.87588060882487E-06 7.36560094990729E-05 2.38254608973895E-06 8.55089737371406E-05 -7.54348479347422E-05 8.11947984578733E-05 9.87588060882488E-06 7.36560094990729E-05 -2.06808361399253E-05 -1.34226410231441E-22 3.23785378731068E-06 -3.10250824395524E-05 -3.05369857070737E-22 1.98285034848672E-05 1.69390284668343E-04 -8.29528467538636E-05 2.99337870461036E-04 -3.23327485155351E-04 -1.20129626805788E-20 -5.13769364002838E-04 1.69390284668343E-04 8.29528467538636E-05 2.99337870461036E-04 Reduced forces (fred) -4.47033644492461E-04 -4.47033644492461E-04 1.12487474681472E-03 2.11028355471331E-03 2.11028355471331E-03 2.02960835708366E-03 -6.57573158647919E-04 5.97027499015738E-04 2.27896205166897E-03 -1.10411810831518E-03 -9.59217687162567E-04 -2.22522156697352E-03 5.97027499015738E-04 -6.57573158647919E-04 2.27896205166897E-03 -9.59217687162567E-04 -1.10411810831518E-03 -2.22522156697352E-03 2.62772433076839E-04 2.62772433076839E-04 -9.78187947898711E-05 3.94207291421444E-04 3.94207291421444E-04 -5.99038882168759E-04 -2.76083550642791E-03 -1.54373873232330E-03 -9.04329585178256E-03 4.10822605914201E-03 4.10822605914201E-03 1.55214853072345E-02 -1.54373873232330E-03 -2.76083550642791E-03 -9.04329585178256E-03 Scale of Primitive Cell (acell) [bohr] 1.46721519722640E+01 1.46721519722640E+01 3.02109981535386E+01 Real space primitive translations (rprimd) [bohr] 1.27060836079806E+01 -7.33607598613199E+00 0.00000000000000E+00 1.27060836079806E+01 7.33607598613199E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109981535386E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63210314524995E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718291813699E+01 1.46718291813699E+01 3.02109981535386E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.18260118530127E-06 0.00000000000000E+00 -9.06801398185115E-08 0.00000000000000E+00 2.64946226024048E-06 0.00000000000000E+00 -9.06801398185115E-08 0.00000000000000E+00 1.04367073115838E-06 Total energy (etotal) [Ha]= -6.97162113230581E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.05763E-07 Relative =-4.38582E-09 --- Iteration: (113/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214187204 -6.972E+01 1.738E-07 1.070E-03 2.237E-03 2.068E-03 ETOT 2 -69.716212134773 2.052E-06 3.555E-09 1.448E-04 1.748E-03 4.914E-04 ETOT 3 -69.716211963512 1.713E-07 2.103E-08 3.485E-05 2.995E-04 3.907E-04 ETOT 4 -69.716211871679 9.183E-08 8.903E-09 6.489E-06 1.542E-04 4.572E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.542E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01183262E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.95260739E-07 sigma(3 1)= -9.21911173E-08 sigma(3 3)= -1.09672227E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51474844 2 1.90945 1.58024672 3 1.90945 1.51738651 4 1.90945 1.53071356 5 1.90945 1.51738651 6 1.90945 1.53071356 7 1.90945 1.50512398 8 1.90945 1.52767940 9 1.41465 4.63949246 10 1.50737 2.68947313 11 1.41465 4.63949246 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430822810708206 Compensation charge over fine fft grid = 0.430714483028926 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09571 33.39943 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85875 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00003 0.00000 8.87274 0.00023 -0.00106 0.01416 0.00000 -0.00003 -1.13623 0.00000 0.00023 8.86353 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01554 -0.00706 -1.87960 5.49119 0.00555 -0.00593 -0.00270 -0.03972 0.04247 0.01934 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00584 0.00218 -0.00593 0.00057 -0.37069 0.00022 -0.00297 1.30035 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00584 -0.00134 1.29685 0.01461 -0.03972 1.31040 -0.00297 -0.00584 -2.09338 0.01477 0.02999 -0.01554 0.04247 -0.00297 1.30035 -0.00134 0.01477 -2.04180 0.00770 -0.00706 0.01934 -0.00584 -0.00134 1.29685 0.02999 0.00770 -2.02437 Augmentation waves occupancies Rhoij: Atom # 1 1.46692 -0.01099 0.00000 0.10485 -0.04376 0.00000 -0.00043 -0.00042 -0.01099 0.00015 0.00000 0.00458 -0.00039 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27488 0.00000 0.00000 0.00906 0.00000 0.00000 0.10485 0.00458 0.00000 0.84713 0.00629 0.00000 0.00363 0.00006 -0.04376 -0.00039 0.00000 0.00629 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02959 0.01297 0.01682 0.01049 0.01111 -0.00915 -0.00409 0.02959 0.00249 0.02969 -0.02820 -0.01301 0.00144 -0.00129 -0.00059 0.01297 0.02969 1.84473 -0.04737 -0.00088 0.05439 -0.00635 -0.00980 0.01682 -0.02820 -0.04737 1.82122 0.09492 -0.00624 0.03456 0.00151 0.01049 -0.01301 -0.00088 0.09492 1.76839 -0.00987 0.00153 0.02757 0.01111 0.00144 0.05439 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00635 0.03456 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00151 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15645705464813E+00 -1.10396205123160E-16 1.21426136970933E-01 8.53187481509204E+00 4.78602433770654E-17 -5.64025652885006E-01 1.07131259782100E+01 -3.76446334726286E+00 5.76734192841195E-01 1.49295546943577E+01 -3.60914438103253E+00 -6.81971356469392E-01 1.07131259782100E+01 3.76446334726286E+00 5.76734192841195E-01 1.49295546943577E+01 3.60914438103253E+00 -6.81971356469392E-01 1.71533664707140E+01 -2.63827132857103E-16 2.13090614859792E-01 2.13783815745358E+01 -1.10034083253759E-17 -8.71029141715144E-01 1.05514436967599E+01 2.15784355231719E+00 3.76087475556149E+00 9.80584866084444E+00 -7.13036118609567E-17 2.85261343169272E+00 1.05514436967599E+01 -2.15784355231719E+00 3.76087475556149E+00 Reduced coordinates (xred) 1.63560768846062E-01 1.63560768846062E-01 4.01924661289025E-03 3.35737861863448E-01 3.35737861863448E-01 -1.86694417815823E-02 6.78142841422950E-01 1.65001739985016E-01 1.90900987953678E-02 8.33477644847554E-01 3.41508364743353E-01 -2.25734848604623E-02 1.65001739985016E-01 6.78142841422950E-01 1.90900987953678E-02 3.41508364743353E-01 8.33477644847554E-01 -2.25734848604623E-02 6.75002236606953E-01 6.75002236606953E-01 7.05337214358503E-03 8.41260833696159E-01 8.41260833696159E-01 -2.88313621342112E-02 2.68140067229524E-01 5.62279793140759E-01 1.24486239123406E-01 3.85870015031738E-01 3.85870015031738E-01 9.44224790414012E-02 5.62279793140759E-01 2.68140067229524E-01 1.24486239123406E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.57171E-04 1.42743E-04 (free atoms) 2.73755888460683E-05 -2.49622909031232E-22 -2.70963485035198E-05 -1.29484161967653E-04 -9.36615560874536E-22 -5.61764294018597E-05 4.30655716281113E-05 -1.34559799619407E-04 -1.57587848862842E-04 6.04075994352977E-05 -2.90249846636959E-06 6.61474011542859E-05 4.30655716281113E-05 1.34559799619407E-04 -1.57587848862842E-04 6.04075994352977E-05 2.90249846636959E-06 6.61474011542859E-05 -1.31985868721982E-05 3.19726406715776E-21 1.97661313425543E-05 -6.77278641577346E-06 5.11383458140992E-22 4.48348299925522E-06 8.03957245150451E-05 -9.50496660743806E-05 3.49537318046975E-04 -2.45657844747351E-04 9.63974049869340E-21 -4.57170577113269E-04 8.03957245150451E-05 9.50496660743806E-05 3.49537318046975E-04 Reduced forces (fred) -3.47838482868341E-04 -3.47838482868341E-04 8.18612352436500E-04 1.64524586877610E-03 1.64524586877610E-03 1.69715557866278E-03 -1.53434432372413E-03 4.39948642724448E-04 4.76091306753974E-03 -7.88841408171007E-04 -7.46255269342848E-04 -1.99839028714282E-03 4.39948642724448E-04 -1.53434432372413E-03 4.76091306753974E-03 -7.46255269342848E-04 -7.88841408171007E-04 -1.99839028714282E-03 1.67703294327157E-04 1.67703294327157E-04 -5.97157926087175E-04 8.60560759039999E-05 8.60560759039999E-05 -1.35451260698563E-04 -1.71881606610905E-03 -3.24225053602292E-04 -1.05599308391539E-02 3.12136672208596E-03 3.12136672208596E-03 1.38116573732003E-02 -3.24225053602292E-04 -1.71881606610905E-03 -1.05599308391539E-02 Scale of Primitive Cell (acell) [bohr] 1.46722347389987E+01 1.46722347389987E+01 3.02111685760966E+01 Real space primitive translations (rprimd) [bohr] 1.27061552839729E+01 -7.33611736949936E+00 0.00000000000000E+00 1.27061552839729E+01 7.33611736949936E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111685760966E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63219845916522E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719119462837E+01 1.46719119462837E+01 3.02111685760966E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.01183261522103E-06 0.00000000000000E+00 -9.21911172866508E-08 0.00000000000000E+00 3.95260738999807E-07 0.00000000000000E+00 -9.21911172866508E-08 0.00000000000000E+00 -1.09672226980822E-06 Total energy (etotal) [Ha]= -6.97162118716793E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.48621E-07 Relative =-7.86935E-09 --- Iteration: (114/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.721996273410 -6.972E+01 2.981E-04 3.736E+00 7.249E-02 7.257E-02 ETOT 2 -69.718322534155 3.674E-03 1.814E-04 1.649E+00 7.269E-02 2.404E-02 ETOT 3 -69.715535027214 2.788E-03 1.436E-04 4.329E-02 3.020E-02 1.056E-02 ETOT 4 -69.715891179391 -3.562E-04 2.068E-05 6.641E-02 1.015E-02 4.466E-03 ETOT 5 -69.715784933871 1.062E-04 1.064E-05 1.734E-02 3.380E-03 2.601E-03 ETOT 6 -69.715779289450 5.644E-06 2.894E-05 6.522E-04 2.636E-03 4.191E-03 ETOT 7 -69.715793500342 -1.421E-05 8.542E-06 3.512E-03 1.087E-03 5.139E-03 ETOT 8 -69.715792522280 9.781E-07 2.002E-05 1.442E-03 6.843E-04 4.712E-03 ETOT 9 -69.715796552019 -4.030E-06 6.803E-06 5.987E-05 6.754E-04 4.113E-03 ETOT 10 -69.715805098605 -8.547E-06 1.785E-05 1.220E-04 3.225E-04 3.876E-03 ETOT 11 -69.715807063921 -1.965E-06 6.668E-06 1.919E-05 4.161E-04 4.093E-03 At SCF step 11, forces are converged : for the second time, max diff in force= 4.161E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.36326694E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.81712560E-06 sigma(3 1)= -1.80175538E-07 sigma(3 3)= 8.17280859E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51853409 2 1.90945 1.58605313 3 1.90945 1.50816745 4 1.90945 1.52994278 5 1.90945 1.50816745 6 1.90945 1.52994278 7 1.90945 1.50345564 8 1.90945 1.52935890 9 1.41465 4.63455668 10 1.50737 2.70211353 11 1.41465 4.63455668 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.427992282434910 Compensation charge over fine fft grid = 0.428751700979942 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44961 -4.09633 0.00000 0.00016 0.00005 0.00000 -0.00121 -0.00087 -4.09633 33.40699 0.00000 -0.00108 -0.00091 0.00000 0.00886 0.01209 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13597 0.00000 0.00000 0.00016 -0.00108 0.00000 0.12783 0.00000 0.00000 -1.13718 -0.00002 0.00005 -0.00091 0.00000 0.00000 0.12778 0.00000 -0.00002 -1.13639 0.00000 0.00000 -1.13597 0.00000 0.00000 8.86081 0.00000 0.00000 -0.00121 0.00886 0.00000 -1.13718 -0.00002 0.00000 8.87485 0.00014 -0.00087 0.01209 0.00000 -0.00002 -1.13639 0.00000 0.00014 8.86571 Atom # 11 0.65149 -1.87868 -0.00212 0.00209 0.00105 0.01506 -0.01487 -0.00748 -1.87868 5.48815 0.00572 -0.00567 -0.00286 -0.04093 0.04065 0.02048 -0.00212 0.00572 -0.37195 0.00056 0.00110 1.30715 -0.00289 -0.00591 0.00209 -0.00567 0.00056 -0.37005 0.00022 -0.00289 1.29699 -0.00134 0.00105 -0.00286 0.00110 0.00022 -0.36940 -0.00591 -0.00134 1.29356 0.01506 -0.04093 1.30715 -0.00289 -0.00591 -2.07635 0.01431 0.03029 -0.01487 0.04065 -0.00289 1.29699 -0.00134 0.01431 -2.02430 0.00771 -0.00748 0.02048 -0.00591 -0.00134 1.29356 0.03029 0.00771 -2.00714 Augmentation waves occupancies Rhoij: Atom # 1 1.46689 -0.01103 0.00000 0.10184 -0.04094 0.00000 -0.00049 -0.00034 -0.01103 0.00015 0.00000 0.00420 0.00024 0.00000 0.00003 0.00000 0.00000 0.00000 1.27406 0.00000 0.00000 0.00907 0.00000 0.00000 0.10184 0.00420 0.00000 0.84700 0.00903 0.00000 0.00366 0.00010 -0.04094 0.00024 0.00000 0.00903 1.11419 0.00000 0.00012 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00049 0.00003 0.00000 0.00366 0.00012 0.00000 0.00002 0.00000 -0.00034 0.00000 0.00000 0.00010 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00234 0.02921 0.01421 0.01782 0.01084 0.01150 -0.00864 -0.00435 0.02921 0.00246 0.03060 -0.02701 -0.01383 0.00148 -0.00123 -0.00063 0.01421 0.03060 1.84406 -0.05255 -0.00288 0.05425 -0.00641 -0.01002 0.01782 -0.02701 -0.05255 1.80653 0.09783 -0.00630 0.03378 0.00163 0.01084 -0.01383 -0.00288 0.09783 1.76979 -0.01009 0.00165 0.02751 0.01150 0.00148 0.05425 -0.00630 -0.01009 0.00202 -0.00040 -0.00053 -0.00864 -0.00123 -0.00641 0.03378 0.00165 -0.00040 0.00109 0.00018 -0.00435 -0.00063 -0.01002 0.00163 0.02751 -0.00053 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.11234789100388E+00 9.56208386190335E-17 1.63467023767007E-01 8.48537545090484E+00 -7.77354396316505E-17 -4.95076010983750E-01 1.06951964206690E+01 -3.76220630261072E+00 5.12272450683574E-01 1.49208544050411E+01 -3.59554682379166E+00 -6.88588072453514E-01 1.06951964206690E+01 3.76220630261072E+00 5.12272450683574E-01 1.49208544050411E+01 3.59554682379166E+00 -6.88588072453514E-01 1.71596602477726E+01 -2.18293973072065E-16 2.42372275019864E-01 2.13702984264216E+01 -2.62925056795168E-16 -9.30546009632601E-01 1.05971953174581E+01 2.15962405417642E+00 3.76977628544060E+00 9.83192268861272E+00 -9.06429996961107E-17 2.89430436030122E+00 1.05971953174581E+01 -2.15962405417642E+00 3.76977628544060E+00 Reduced coordinates (xred) 1.61859096120179E-01 1.61859096120179E-01 5.41195340685908E-03 3.33978359109238E-01 3.33978359109238E-01 -1.63906348972048E-02 6.77426045396178E-01 1.64484644730119E-01 1.69599627547423E-02 8.32383721168621E-01 3.42164771007310E-01 -2.27972986768813E-02 1.64484644730119E-01 6.77426045396178E-01 1.69599627547423E-02 3.42164771007310E-01 8.32383721168621E-01 -2.27972986768813E-02 6.75392056083032E-01 6.75392056083032E-01 8.02429400924031E-03 8.41119788208067E-01 8.41119788208067E-01 -3.08078750748426E-02 2.69875889848361E-01 5.64320292456653E-01 1.24807151564502E-01 3.86977503285563E-01 3.86977503285563E-01 9.58226312699330E-02 5.64320292456653E-01 2.69875889848361E-01 1.24807151564502E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.09345E-03 1.35827E-03 (free atoms) 8.47437501561555E-05 -2.59636989542043E-20 -1.02379837692346E-03 -1.04231843551549E-03 7.80278916249821E-22 -7.62886155004336E-04 3.28296163114194E-04 1.90596963097436E-03 4.09344555474818E-03 7.50191700333348E-04 -4.17797039285915E-04 -8.97244911942363E-05 3.28296163114194E-04 -1.90596963097436E-03 4.09344555474818E-03 7.50191700333348E-04 4.17797039285915E-04 -8.97244911942363E-05 -4.04132772511070E-04 -5.20933456059168E-21 -1.18832451806947E-03 -1.36537915770392E-03 -1.76308854303268E-20 2.71138312887868E-04 1.26575478604581E-04 9.23318848920674E-04 -1.37064772864184E-03 3.16959931470087E-04 -2.53811893624528E-20 -2.56227593271482E-03 1.26575478604581E-04 -9.23318848920674E-04 -1.37064772864184E-03 Reduced forces (fred) -1.07654061644973E-03 -1.07654061644973E-03 3.09236353367460E-02 1.32410723981308E-02 1.32410723981308E-02 2.30428312766998E-02 9.80896991217777E-03 -1.81499780258330E-02 -1.23641744760571E-01 -1.25944089901473E-02 -6.46568297047904E-03 2.71011119865555E-03 -1.81499780258330E-02 9.80896991217777E-03 -1.23641744760571E-01 -6.46568297047904E-03 -1.25944089901473E-02 2.71011119865555E-03 5.13389298024833E-03 5.13389298024833E-03 3.58931161513670E-02 1.73450681308493E-02 1.73450681308493E-02 -8.18968119363588E-03 5.16420059590778E-03 -8.38009896040794E-03 4.14001540645422E-02 -4.02649445399703E-03 -4.02649445399703E-03 7.73930574235689E-02 -8.38009896040794E-03 5.16420059590778E-03 4.14001540645422E-02 Scale of Primitive Cell (acell) [bohr] 1.46691466032005E+01 1.46691466032005E+01 3.02048098861734E+01 Real space primitive translations (rprimd) [bohr] 1.27034809583717E+01 -7.33457330160026E+00 0.00000000000000E+00 1.27034809583717E+01 7.33457330160026E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02048098861734E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.62864289994806E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46688238784252E+01 1.46688238784252E+01 3.02048098861734E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 8.36326694070161E-06 0.00000000000000E+00 -1.80175537756339E-07 0.00000000000000E+00 7.81712560216056E-06 0.00000000000000E+00 -1.80175537756339E-07 0.00000000000000E+00 8.17280858997013E-06 Total energy (etotal) [Ha]= -6.97158070639208E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.04808E-04 Relative = 5.80653E-06 --- Iteration: (115/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.718188692746 -6.972E+01 1.879E-04 1.208E+00 6.516E-02 6.503E-02 ETOT 2 -69.716429591927 1.759E-03 1.188E-05 1.801E-01 5.244E-02 1.259E-02 ETOT 3 -69.716273953176 1.556E-04 2.326E-05 3.944E-02 1.016E-02 6.787E-03 ETOT 4 -69.716182514411 9.144E-05 1.023E-05 9.063E-03 4.868E-03 2.092E-03 ETOT 5 -69.716181777733 7.367E-07 4.028E-06 9.794E-04 2.043E-03 6.162E-04 ETOT 6 -69.716183537191 -1.759E-06 8.565E-06 9.103E-04 5.821E-04 5.152E-04 ETOT 7 -69.716184621233 -1.084E-06 2.246E-06 2.220E-04 3.364E-04 3.892E-04 ETOT 8 -69.716189897960 -5.277E-06 5.107E-06 3.720E-05 2.156E-04 3.951E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 2.156E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.94372578E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.49536044E-06 sigma(3 1)= -1.16972339E-07 sigma(3 3)= -6.62605782E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51469858 2 1.90945 1.58051742 3 1.90945 1.51746921 4 1.90945 1.53019945 5 1.90945 1.51746921 6 1.90945 1.53019945 7 1.90945 1.50540919 8 1.90945 1.52800024 9 1.41465 4.64043507 10 1.50737 2.68846227 11 1.41465 4.64043507 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431122186364022 Compensation charge over fine fft grid = 0.431019171859916 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44955 -4.09536 0.00000 0.00014 0.00007 0.00000 -0.00095 -0.00112 -4.09536 33.39497 0.00000 -0.00084 -0.00114 0.00000 0.00601 0.01466 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13576 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12782 0.00000 0.00000 -1.13696 -0.00003 0.00007 -0.00114 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13616 0.00000 0.00000 -1.13576 0.00000 0.00000 8.85764 0.00000 0.00000 -0.00095 0.00601 0.00000 -1.13696 -0.00003 0.00000 8.87162 0.00023 -0.00112 0.01466 0.00000 -0.00003 -1.13616 0.00000 0.00023 8.86239 Atom # 11 0.65172 -1.87941 -0.00205 0.00218 0.00099 0.01461 -0.01554 -0.00707 -1.87941 5.49058 0.00555 -0.00593 -0.00270 -0.03972 0.04246 0.01937 -0.00205 0.00555 -0.37245 0.00057 0.00109 1.30982 -0.00297 -0.00585 0.00218 -0.00593 0.00057 -0.37058 0.00022 -0.00297 1.29977 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.36990 -0.00585 -0.00134 1.29627 0.01461 -0.03972 1.30982 -0.00297 -0.00585 -2.09031 0.01477 0.03000 -0.01554 0.04246 -0.00297 1.29977 -0.00134 0.01477 -2.03875 0.00770 -0.00707 0.01937 -0.00585 -0.00134 1.29627 0.03000 0.00770 -2.02132 Augmentation waves occupancies Rhoij: Atom # 1 1.46650 -0.01101 0.00000 0.10817 -0.04873 0.00000 -0.00042 -0.00045 -0.01101 0.00016 0.00000 0.00517 -0.00128 0.00000 0.00003 -0.00001 0.00000 0.00000 1.27486 0.00000 0.00000 0.00906 0.00000 0.00000 0.10817 0.00517 0.00000 0.84653 0.00634 0.00000 0.00363 0.00006 -0.04873 -0.00128 0.00000 0.00634 1.11101 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00045 -0.00001 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02956 0.01301 0.01684 0.01051 0.01112 -0.00915 -0.00410 0.02956 0.00249 0.02971 -0.02822 -0.01304 0.00145 -0.00129 -0.00059 0.01301 0.02971 1.84462 -0.04745 -0.00089 0.05437 -0.00635 -0.00980 0.01684 -0.02822 -0.04745 1.82084 0.09492 -0.00624 0.03453 0.00151 0.01051 -0.01304 -0.00089 0.09492 1.76829 -0.00988 0.00153 0.02755 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00151 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15594060071665E+00 -1.17691739995763E-15 1.21956632364275E-01 8.53134455273969E+00 -2.61979243398198E-17 -5.63340797474610E-01 1.07129974580818E+01 -3.76452156405118E+00 5.76020310216787E-01 1.49294127474189E+01 -3.60912239680725E+00 -6.82425583136775E-01 1.07129974580818E+01 3.76452156405119E+00 5.76020310216785E-01 1.49294127474189E+01 3.60912239680723E+00 -6.82425583136773E-01 1.71529764075393E+01 -3.74235344700578E-16 2.13656854065263E-01 2.13778027266876E+01 1.73186342834052E-15 -8.70983871299989E-01 1.05523196789482E+01 2.15778856449616E+00 3.76095937787727E+00 9.80636692401458E+00 -6.12291745093850E-16 2.85293409343112E+00 1.05523196789482E+01 -2.15778856449617E+00 3.76095937787727E+00 Reduced coordinates (xred) 1.63540796855746E-01 1.63540796855746E-01 4.03681485545077E-03 3.35717716024474E-01 3.35717716024474E-01 -1.86468128533955E-02 6.78143207279587E-01 1.64993068877083E-01 1.90665099572366E-02 8.33472349537791E-01 3.41505010283087E-01 -2.25885683979674E-02 1.64993068877083E-01 6.78143207279588E-01 1.90665099572365E-02 3.41505010283088E-01 8.33472349537789E-01 -2.25885683979673E-02 6.74988335890328E-01 6.74988335890328E-01 7.07213003293936E-03 8.41239860922111E-01 8.41239860922111E-01 -2.88299255428749E-02 2.68178861323433E-01 5.62311723009834E-01 1.24489307330277E-01 3.85891237410040E-01 3.85891237410040E-01 9.44332957274931E-02 5.62311723009835E-01 2.68178861323432E-01 1.24489307330277E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.95101E-04 9.86025E-05 (free atoms) 4.46062093945785E-05 5.58356730597566E-22 -4.47937944374734E-05 -1.21118425014517E-04 -5.53816750861048E-22 -4.54568051979153E-05 9.32272298328552E-05 -9.63697878340836E-05 -5.66614410843238E-06 5.66126570711539E-05 7.97036717883171E-07 6.67401692970832E-05 9.32272298328552E-05 9.63697878340836E-05 -5.66614410843238E-06 5.66126570711539E-05 -7.97036717883169E-07 6.67401692970832E-05 -2.27842123982748E-05 9.08748042579048E-22 -2.29035543570175E-06 -2.50143532381838E-05 -2.96706990555553E-21 1.83227634984777E-05 -9.61104779611161E-06 -5.63342662160978E-05 1.73585446751506E-04 -1.56146896959398E-04 6.29742080142995E-21 -3.95100752307701E-04 -9.61104779611162E-06 5.63342662160978E-05 1.73585446751506E-04 Reduced forces (fred) -5.66772206786162E-04 -5.66772206786162E-04 1.35326997051536E-03 1.53894621308677E-03 1.53894621308677E-03 1.37330025737769E-03 -1.89153567374742E-03 -4.77578559543613E-04 1.71180467447504E-04 -7.13480525596939E-04 -7.25174810318960E-04 -2.01629417804571E-03 -4.77578559543613E-04 -1.89153567374742E-03 1.71180467447504E-04 -7.25174810318960E-04 -7.13480525596939E-04 -2.01629417804571E-03 2.89499119430318E-04 2.89499119430318E-04 6.91941656621273E-05 3.17835574431419E-04 3.17835574431420E-04 -5.53550908797347E-04 -2.91154698268438E-04 5.35393105560295E-04 -5.24420793900837E-03 1.98402246175273E-03 1.98402246175273E-03 1.19364298144553E-02 5.35393105560295E-04 -2.91154698268438E-04 -5.24420793900837E-03 Scale of Primitive Cell (acell) [bohr] 1.46722032494060E+01 1.46722032494060E+01 3.02111037367991E+01 Real space primitive translations (rprimd) [bohr] 1.27061280139856E+01 -7.33610162470301E+00 0.00000000000000E+00 1.27061280139856E+01 7.33610162470301E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111037367991E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216219572108E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718804573838E+01 1.46718804573838E+01 3.02111037367991E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.94372578250598E-06 0.00000000000000E+00 -1.16972338908425E-07 0.00000000000000E+00 -5.49536043718432E-06 0.00000000000000E+00 -1.16972338908425E-07 0.00000000000000E+00 -6.62605781841936E-06 Total energy (etotal) [Ha]= -6.97161898979599E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.82834E-04 Relative =-5.49134E-06 --- Iteration: (116/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217969492 -6.972E+01 3.795E-06 4.840E-03 3.316E-03 3.325E-03 ETOT 2 -69.716210045373 7.924E-06 2.404E-06 4.302E-04 2.849E-03 4.761E-04 ETOT 3 -69.716209815180 2.302E-07 1.425E-06 8.995E-05 5.400E-04 4.210E-04 ETOT 4 -69.716209741102 7.408E-08 1.671E-06 1.028E-05 3.107E-04 5.392E-04 ETOT 5 -69.716209885595 -1.445E-07 9.775E-07 3.925E-06 6.244E-05 5.755E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 6.244E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.01354948E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.33285765E-06 sigma(3 1)= -7.35827274E-08 sigma(3 3)= -3.89141555E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51593678 2 1.90945 1.57987826 3 1.90945 1.51779763 4 1.90945 1.52966712 5 1.90945 1.51779763 6 1.90945 1.52966712 7 1.90945 1.50386893 8 1.90945 1.52685988 9 1.41465 4.63924622 10 1.50737 2.69231173 11 1.41465 4.63924622 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431223474632724 Compensation charge over fine fft grid = 0.431159301904309 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00007 0.00000 -0.00094 -0.00111 -4.09574 33.39971 0.00000 -0.00083 -0.00114 0.00000 0.00590 0.01464 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00083 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00003 0.00007 -0.00114 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85885 0.00000 0.00000 -0.00094 0.00590 0.00000 -1.13704 -0.00003 0.00000 8.87283 0.00024 -0.00111 0.01464 0.00000 -0.00003 -1.13624 0.00000 0.00024 8.86361 Atom # 11 0.65180 -1.87969 -0.00205 0.00219 0.00099 0.01458 -0.01557 -0.00705 -1.87969 5.49149 0.00554 -0.00594 -0.00269 -0.03964 0.04255 0.01931 -0.00205 0.00554 -0.37261 0.00057 0.00109 1.31070 -0.00297 -0.00584 0.00219 -0.00594 0.00057 -0.37075 0.00022 -0.00297 1.30067 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.37007 -0.00584 -0.00134 1.29716 0.01458 -0.03964 1.31070 -0.00297 -0.00584 -2.09497 0.01477 0.02998 -0.01557 0.04255 -0.00297 1.30067 -0.00134 0.01477 -2.04345 0.00769 -0.00705 0.01931 -0.00584 -0.00134 1.29716 0.02998 0.00769 -2.02599 Augmentation waves occupancies Rhoij: Atom # 1 1.46679 -0.01099 0.00000 0.10721 -0.04690 0.00000 -0.00042 -0.00044 -0.01099 0.00016 0.00000 0.00499 -0.00096 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27495 0.00000 0.00000 0.00906 0.00000 0.00000 0.10721 0.00499 0.00000 0.84743 0.00612 0.00000 0.00363 0.00006 -0.04690 -0.00096 0.00000 0.00612 1.11091 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00044 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02959 0.01286 0.01675 0.01049 0.01109 -0.00917 -0.00408 0.02959 0.00249 0.02965 -0.02826 -0.01299 0.00144 -0.00129 -0.00059 0.01286 0.02965 1.84482 -0.04700 -0.00076 0.05439 -0.00634 -0.00979 0.01675 -0.02826 -0.04700 1.82203 0.09474 -0.00623 0.03459 0.00151 0.01049 -0.01299 -0.00076 0.09474 1.76852 -0.00987 0.00152 0.02757 0.01109 0.00144 0.05439 -0.00623 -0.00987 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00634 0.03459 0.00152 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00979 0.00151 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15881717380308E+00 -8.98396364407219E-17 1.19095288657670E-01 8.53408800270422E+00 8.29759365443663E-17 -5.67721611084529E-01 1.07140652247593E+01 -3.76487557813926E+00 5.79719742435864E-01 1.49300885356593E+01 -3.60992388639105E+00 -6.81888761599158E-01 1.07140652247593E+01 3.76487557813926E+00 5.79719742435864E-01 1.49300885356593E+01 3.60992388639105E+00 -6.81888761599158E-01 1.71520794834675E+01 8.02768907620706E-17 2.13194108263359E-01 2.13776349969447E+01 -2.68003406029636E-16 -8.65918153607070E-01 1.05500568323920E+01 2.15767329316051E+00 3.75962059682337E+00 9.80476837391992E+00 -1.69622932456298E-16 2.84990864676908E+00 1.05500568323920E+01 -2.15767329316051E+00 3.75962059682337E+00 Reduced coordinates (xred) 1.63651640148396E-01 1.63651640148396E-01 3.94204651898899E-03 3.35820845314088E-01 3.35820845314088E-01 -1.87915494051448E-02 6.78199602069735E-01 1.65008585937895E-01 1.91886867937098E-02 8.33541584209025E-01 3.41472067178336E-01 -2.25704748634198E-02 1.65008585937895E-01 6.78199602069735E-01 1.91886867937098E-02 3.41472067178336E-01 8.33541584209025E-01 -2.25704748634198E-02 6.74943336558903E-01 6.74943336558903E-01 7.05671149397236E-03 8.41221165426833E-01 8.41221165426833E-01 -2.86618360946916E-02 2.68093817611224E-01 5.62206737630973E-01 1.24443203870369E-01 3.85822785328119E-01 3.85822785328119E-01 9.43317958842624E-02 5.62206737630973E-01 2.68093817611224E-01 1.24443203870369E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.75481E-04 2.16510E-04 (free atoms) 1.48503945065415E-05 -6.13638623877433E-22 4.36555071549677E-05 -6.13286671261204E-05 1.65000131292724E-21 -7.66218303205357E-05 5.49791818407703E-05 -2.62838740184193E-04 -4.66770542573012E-04 1.03121995031395E-05 1.46545293440114E-06 7.63711740066975E-05 5.49791818407703E-05 2.62838740184193E-04 -4.66770542573012E-04 1.03121995031395E-05 -1.46545293440114E-06 7.63711740066975E-05 2.29151844438642E-05 -1.33433755211923E-24 6.79831371044089E-05 4.86310987860254E-05 -1.25709628972574E-21 -3.23973002135707E-05 5.27541657859852E-05 -1.72723476890197E-04 5.75481305918888E-04 -2.61159104870101E-04 -2.30541706714900E-20 -3.72783388430417E-04 5.27541657859852E-05 1.72723476890197E-04 5.75481305918888E-04 Reduced forces (fred) -1.88693726673172E-04 -1.88693726673172E-04 -1.31890001832127E-03 7.79261099550493E-04 7.79261099550492E-04 2.31486334713360E-03 -2.62682199959225E-03 1.22965686618018E-03 1.41018560376825E-02 -1.20279144698203E-04 -1.41780877153403E-04 -2.30729063435443E-03 1.22965686618018E-03 -2.62682199959225E-03 1.41018560376825E-02 -1.41780877153403E-04 -1.20279144698203E-04 -2.30729063435443E-03 -2.91167453377159E-04 -2.91167453377159E-04 -2.05387513777489E-03 -6.17921851039323E-04 -6.17921851039323E-04 9.78772270210032E-04 -1.93744601954349E-03 5.96824376757225E-04 -1.73861754079656E-02 3.31836872958910E-03 3.31836872958910E-03 1.12623595480277E-02 5.96824376757225E-04 -1.93744601954349E-03 -1.73861754079656E-02 Scale of Primitive Cell (acell) [bohr] 1.46724142075475E+01 1.46724142075475E+01 3.02115381145259E+01 Real space primitive translations (rprimd) [bohr] 1.27063107037361E+01 -7.33620710377373E+00 0.00000000000000E+00 1.27063107037361E+01 7.33620710377373E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02115381145259E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63240513828377E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720914108841E+01 1.46720914108841E+01 3.02115381145259E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.01354947803983E-06 0.00000000000000E+00 -7.35827273676879E-08 0.00000000000000E+00 1.33285765386860E-06 0.00000000000000E+00 -7.35827273676879E-08 0.00000000000000E+00 -3.89141554953508E-07 Total energy (etotal) [Ha]= -6.97162098855948E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.99876E-05 Relative =-2.86700E-07 --- Iteration: (117/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716221068743 -6.972E+01 1.018E-06 5.959E-03 2.933E-03 2.986E-03 ETOT 2 -69.716215241146 5.828E-06 5.575E-07 2.560E-03 3.191E-03 6.734E-04 ETOT 3 -69.716210818087 4.423E-06 6.320E-07 6.559E-05 1.222E-03 7.197E-04 ETOT 4 -69.716211389376 -5.713E-07 4.625E-07 1.055E-04 3.440E-04 6.375E-04 ETOT 5 -69.716211245160 1.442E-07 2.756E-07 2.704E-05 1.509E-04 4.866E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.509E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.37301065E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.85593199E-06 sigma(3 1)= -6.70440997E-08 sigma(3 3)= 2.83678641E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51559943 2 1.90945 1.58089542 3 1.90945 1.51749583 4 1.90945 1.52990218 5 1.90945 1.51749583 6 1.90945 1.52990218 7 1.90945 1.50349965 8 1.90945 1.52779660 9 1.41465 4.63905880 10 1.50737 2.68955557 11 1.41465 4.63905880 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430907470102402 Compensation charge over fine fft grid = 0.431235801935228 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09577 0.00000 0.00014 0.00007 0.00000 -0.00096 -0.00109 -4.09577 33.40014 0.00000 -0.00085 -0.00112 0.00000 0.00615 0.01441 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85897 0.00000 0.00000 -0.00096 0.00615 0.00000 -1.13705 -0.00003 0.00000 8.87296 0.00024 -0.00109 0.01441 0.00000 -0.00003 -1.13625 0.00000 0.00024 8.86374 Atom # 11 0.65180 -1.87967 -0.00205 0.00218 0.00099 0.01459 -0.01555 -0.00707 -1.87967 5.49145 0.00554 -0.00593 -0.00270 -0.03968 0.04248 0.01936 -0.00205 0.00554 -0.37260 0.00057 0.00109 1.31064 -0.00297 -0.00585 0.00218 -0.00593 0.00057 -0.37073 0.00022 -0.00297 1.30061 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37006 -0.00585 -0.00134 1.29710 0.01459 -0.03968 1.31064 -0.00297 -0.00585 -2.09468 0.01476 0.03000 -0.01555 0.04248 -0.00297 1.30061 -0.00134 0.01476 -2.04315 0.00768 -0.00707 0.01936 -0.00585 -0.00134 1.29710 0.03000 0.00768 -2.02569 Augmentation waves occupancies Rhoij: Atom # 1 1.46677 -0.01100 0.00000 0.10618 -0.04564 0.00000 -0.00043 -0.00043 -0.01100 0.00016 0.00000 0.00481 -0.00073 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27489 0.00000 0.00000 0.00906 0.00000 0.00000 0.10618 0.00481 0.00000 0.84705 0.00623 0.00000 0.00364 0.00006 -0.04564 -0.00073 0.00000 0.00623 1.11093 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01294 0.01678 0.01048 0.01110 -0.00916 -0.00410 0.02957 0.00249 0.02969 -0.02824 -0.01302 0.00144 -0.00129 -0.00059 0.01294 0.02969 1.84483 -0.04721 -0.00083 0.05437 -0.00635 -0.00980 0.01678 -0.02824 -0.04721 1.82152 0.09486 -0.00624 0.03455 0.00151 0.01048 -0.01302 -0.00083 0.09486 1.76863 -0.00987 0.00153 0.02756 0.01110 0.00144 0.05437 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00635 0.03455 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15710161821495E+00 1.05812083483433E-16 1.20827787981407E-01 8.53240080774206E+00 1.87585999675799E-16 -5.65184404787012E-01 1.07134573157366E+01 -3.76476647981454E+00 5.77439107499604E-01 1.49296434477863E+01 -3.60955406633820E+00 -6.82559176650333E-01 1.07134573157366E+01 3.76476647981454E+00 5.77439107499604E-01 1.49296434477863E+01 3.60955406633820E+00 -6.82559176650333E-01 1.71520711979362E+01 -1.72373723627913E-16 2.14003656383008E-01 2.13771328260615E+01 -9.75803734019919E-17 -8.67949349225158E-01 1.05519389959823E+01 2.15767493989601E+00 3.76019979239037E+00 9.80592823334227E+00 7.80796016695712E-17 2.85152990886254E+00 1.05519389959823E+01 -2.15767493989601E+00 3.76019979239037E+00 Reduced coordinates (xred) 1.63585474767497E-01 1.63585474767497E-01 3.99942496238058E-03 3.35757209043257E-01 3.35757209043257E-01 -1.87077215814066E-02 6.78173811053478E-01 1.64993454195444E-01 1.91133547950415E-02 8.33505705663609E-01 3.41482560591127E-01 -2.25928509906789E-02 1.64993454195444E-01 6.78173811053478E-01 1.91133547950415E-02 3.41482560591127E-01 8.33505705663609E-01 -2.25928509906789E-02 6.74948550178846E-01 6.74948550178846E-01 7.08356562408163E-03 8.41208308980601E-01 8.41208308980601E-01 -2.87293043377343E-02 2.68169970516513E-01 5.62285528965180E-01 1.24463396743955E-01 3.85871593457968E-01 3.85871593457968E-01 9.43862342347490E-02 5.62285528965180E-01 2.68169970516513E-01 1.24463396743955E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.86603E-04 1.85412E-04 (free atoms) 2.12514671716303E-05 1.75225890987126E-21 1.04217781550409E-05 -1.07482013083743E-04 8.99915635227145E-21 -6.34646469432328E-05 6.06093502387433E-05 -2.28614591374961E-04 -3.60613693058235E-04 4.19333316140755E-05 3.80331805830779E-06 8.04540901874270E-05 6.06093502387433E-05 2.28614591374961E-04 -3.60613693058235E-04 4.19333316140755E-05 -3.80331805830779E-06 8.04540901874270E-05 4.57319714264754E-06 3.48584345739456E-21 4.03874975897692E-05 3.39051182959689E-05 2.46054383264841E-21 -1.65250917642972E-05 2.90683318584113E-05 -1.70111886417350E-04 4.86603205600520E-04 -2.15469796948964E-04 -1.79106987941308E-21 -3.83706742496705E-04 2.90683318584113E-05 1.70111886417350E-04 4.86603205600520E-04 Reduced forces (fred) -2.70025528532376E-04 -2.70025528532376E-04 -3.14855363746342E-04 1.36568864428361E-03 1.36568864428361E-03 1.91734886322442E-03 -2.44726513879135E-03 9.07035309006377E-04 1.08946049139267E-02 -5.04911867261056E-04 -5.60715267163798E-04 -2.43062186260325E-03 9.07035309006377E-04 -2.44726513879135E-03 1.08946049139267E-02 -5.60715267163798E-04 -5.04911867261056E-04 -2.43062186260325E-03 -5.81079868770030E-05 -5.81079868770031E-05 -1.22015840821565E-03 -4.30805431638318E-04 -4.30805431638318E-04 4.99244342086945E-04 -1.61731401154264E-03 8.78617562000527E-04 -1.47009106335067E-02 2.73780371651603E-03 2.73780371651603E-03 1.15922757310171E-02 8.78617562000527E-04 -1.61731401154264E-03 -1.47009106335067E-02 Scale of Primitive Cell (acell) [bohr] 1.46722937832791E+01 1.46722937832791E+01 3.02112901524440E+01 Real space primitive translations (rprimd) [bohr] 1.27062064163197E+01 -7.33614689163954E+00 0.00000000000000E+00 1.27062064163197E+01 7.33614689163954E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02112901524440E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63226645503271E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719709892651E+01 1.46719709892651E+01 3.02112901524440E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.37301065230038E-06 0.00000000000000E+00 -6.70440997493577E-08 0.00000000000000E+00 1.85593198997363E-06 0.00000000000000E+00 -6.70440997493577E-08 0.00000000000000E+00 2.83678641067533E-07 Total energy (etotal) [Ha]= -6.97162112451603E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.35957E-06 Relative =-1.95014E-08 --- Iteration: (118/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716277291768 -6.972E+01 2.743E-06 4.117E-02 7.972E-03 8.001E-03 ETOT 2 -69.716236293417 4.100E-05 1.035E-06 1.683E-02 8.077E-03 2.135E-03 ETOT 3 -69.716207598986 2.869E-05 1.279E-06 4.704E-04 3.123E-03 9.875E-04 ETOT 4 -69.716211038268 -3.439E-06 7.779E-08 6.902E-04 9.547E-04 7.116E-04 ETOT 5 -69.716209954770 1.083E-06 3.494E-08 1.714E-04 3.655E-04 4.659E-04 ETOT 6 -69.716209909593 4.518E-08 1.317E-07 5.463E-06 2.388E-04 4.898E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 2.388E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.72241330E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.30782418E-06 sigma(3 1)= -4.50877675E-08 sigma(3 3)= 1.00118613E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51519769 2 1.90945 1.58337203 3 1.90945 1.51653337 4 1.90945 1.52984265 5 1.90945 1.51653337 6 1.90945 1.52984265 7 1.90945 1.50294167 8 1.90945 1.52907822 9 1.41465 4.63886219 10 1.50737 2.68750061 11 1.41465 4.63886219 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430766924263203 Compensation charge over fine fft grid = 0.430639508946783 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09586 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00106 -4.09586 33.40116 0.00000 -0.00088 -0.00109 0.00000 0.00650 0.01408 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85924 0.00000 0.00000 -0.00100 0.00650 0.00000 -1.13707 -0.00002 0.00000 8.87323 0.00022 -0.00106 0.01408 0.00000 -0.00002 -1.13627 0.00000 0.00022 8.86403 Atom # 11 0.65175 -1.87952 -0.00206 0.00217 0.00100 0.01464 -0.01548 -0.00711 -1.87952 5.49094 0.00556 -0.00591 -0.00272 -0.03980 0.04231 0.01947 -0.00206 0.00556 -0.37252 0.00057 0.00109 1.31017 -0.00297 -0.00585 0.00217 -0.00591 0.00057 -0.37064 0.00022 -0.00297 1.30012 -0.00134 0.00100 -0.00272 0.00109 0.00022 -0.36997 -0.00585 -0.00134 1.29662 0.01464 -0.03980 1.31017 -0.00297 -0.00585 -2.09217 0.01476 0.03003 -0.01548 0.04231 -0.00297 1.30012 -0.00134 0.01476 -2.04060 0.00767 -0.00711 0.01947 -0.00585 -0.00134 1.29662 0.03003 0.00767 -2.02314 Augmentation waves occupancies Rhoij: Atom # 1 1.46661 -0.01103 0.00000 0.10520 -0.04439 0.00000 -0.00044 -0.00042 -0.01103 0.00015 0.00000 0.00465 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10520 0.00465 0.00000 0.84709 0.00663 0.00000 0.00364 0.00007 -0.04439 -0.00048 0.00000 0.00663 1.11126 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02955 0.01311 0.01692 0.01053 0.01114 -0.00911 -0.00412 0.02955 0.00249 0.02977 -0.02812 -0.01311 0.00145 -0.00128 -0.00060 0.01311 0.02977 1.84476 -0.04777 -0.00104 0.05436 -0.00636 -0.00982 0.01692 -0.02812 -0.04777 1.81993 0.09519 -0.00625 0.03449 0.00153 0.01053 -0.01311 -0.00104 0.09519 1.76876 -0.00990 0.00155 0.02757 0.01114 0.00145 0.05436 -0.00625 -0.00990 0.00203 -0.00041 -0.00052 -0.00911 -0.00128 -0.00636 0.03449 0.00155 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00982 0.00153 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15195640162271E+00 6.31570079421930E-16 1.25366361044931E-01 8.52713274609555E+00 1.17867818964500E-16 -5.57735824582874E-01 1.07119279842098E+01 -3.76448348526965E+00 5.71414057070764E-01 1.49284993729120E+01 -3.60850898501582E+00 -6.84370663974930E-01 1.07119279842098E+01 3.76448348526966E+00 5.71414057070763E-01 1.49284993729120E+01 3.60850898501580E+00 -6.84370663974928E-01 1.71520284093659E+01 -5.13686134724221E-16 2.15415283686884E-01 2.13757690362598E+01 3.10089803453678E-16 -8.73395212364918E-01 1.05573979452754E+01 2.15763094239376E+00 3.76174593035757E+00 9.80930771856350E+00 -2.17912305137128E-15 2.85596286913024E+00 1.05573979452754E+01 -2.15763094239377E+00 3.76174593035756E+00 Reduced coordinates (xred) 1.63386520005082E-01 1.63386520005082E-01 4.14974192309858E-03 3.35557123013483E-01 3.35557123013483E-01 -1.84615690684043E-02 6.78108926638219E-01 1.64956109016327E-01 1.89143311515962E-02 8.33407380818771E-01 3.41516113312748E-01 -2.26532987921516E-02 1.64956109016327E-01 6.78108926638220E-01 1.89143311515961E-02 3.41516113312748E-01 8.33407380818769E-01 -2.26532987921515E-02 6.74961382479674E-01 6.74961382479674E-01 7.13044413302589E-03 8.41172733389466E-01 8.41172733389466E-01 -2.89101852999093E-02 2.68393555690871E-01 5.62509442188970E-01 1.24517252165081E-01 3.86012880859898E-01 3.86012880859898E-01 9.45349992618440E-02 5.62509442188971E-01 2.68393555690871E-01 1.24517252165081E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.89797E-04 1.19030E-04 (free atoms) 8.32618830680749E-05 -7.18170104849865E-22 -8.25906934295174E-05 -1.32910586781298E-04 -2.12923946854140E-21 -8.84982671241200E-05 -7.31835828998370E-06 7.08859067213853E-05 1.67252394235065E-04 8.70191445612679E-05 -1.84060888150622E-05 5.50881052114258E-05 -7.31835828998369E-06 -7.08859067213853E-05 1.67252394235065E-04 8.70191445612679E-05 1.84060888150622E-05 5.50881052114258E-05 -4.15707542529693E-05 -2.95106180182884E-21 -3.91663561371045E-05 -2.07885607757516E-05 -1.93573537895089E-22 2.29287221370845E-05 9.05139444533729E-05 1.74083798341363E-05 1.16221145400386E-04 -2.28421442707370E-04 1.32449628073475E-21 -4.89796695140097E-04 9.05139444533729E-05 -1.74083798341363E-05 1.16221145400386E-04 Reduced forces (fred) -1.05791992021405E-03 -1.05791992021405E-03 2.49511774064850E-03 1.68875303058318E-03 1.68875303058318E-03 2.67358932524865E-03 6.13004811435304E-04 -4.27031669033340E-04 -5.05280194042665E-03 -1.24068630080200E-03 -9.70632566345985E-04 -1.66424693756858E-03 -4.27031669033340E-04 6.13004811435304E-04 -5.05280194042665E-03 -9.70632566345985E-04 -1.24068630080200E-03 -1.66424693756858E-03 5.28195224537287E-04 5.28195224537287E-04 1.18324070154036E-03 2.64138063503403E-04 2.64138063503403E-04 -6.92691379610008E-04 -1.02235644237372E-03 -1.27777181237835E-03 -3.51111523206262E-03 2.90230758108827E-03 2.90230758108827E-03 1.47970718322882E-02 -1.27777181237835E-03 -1.02235644237372E-03 -3.51111523206262E-03 Scale of Primitive Cell (acell) [bohr] 1.46719782333669E+01 1.46719782333669E+01 3.02106404128672E+01 Real space primitive translations (rprimd) [bohr] 1.27059331500958E+01 -7.33598911668347E+00 0.00000000000000E+00 1.27059331500958E+01 7.33598911668347E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02106404128672E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63190307157225E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716554462951E+01 1.46716554462951E+01 3.02106404128672E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.72241329904302E-06 0.00000000000000E+00 -4.50877674539156E-08 0.00000000000000E+00 2.30782417774868E-06 0.00000000000000E+00 -4.50877674539156E-08 0.00000000000000E+00 1.00118612590080E-06 Total energy (etotal) [Ha]= -6.97162099095927E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.33557E-06 Relative = 1.91572E-08 --- Iteration: (119/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716218046527 -6.972E+01 5.377E-07 3.219E-03 3.452E-03 3.361E-03 ETOT 2 -69.716212560339 5.486E-06 2.399E-08 4.891E-04 2.720E-03 6.410E-04 ETOT 3 -69.716212001568 5.588E-07 7.025E-08 1.049E-04 5.102E-04 2.668E-04 ETOT 4 -69.716211704866 2.967E-07 3.492E-08 2.127E-05 2.695E-04 3.549E-04 ETOT 5 -69.716211700994 3.871E-09 1.854E-08 3.247E-06 1.103E-04 3.837E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.103E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.98799740E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.81890789E-07 sigma(3 1)= -5.04163580E-08 sigma(3 3)= -8.57819424E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420284 2 1.90945 1.58180541 3 1.90945 1.51717846 4 1.90945 1.53004521 5 1.90945 1.51717846 6 1.90945 1.53004521 7 1.90945 1.50349739 8 1.90945 1.52860597 9 1.41465 4.64024132 10 1.50737 2.68996563 11 1.41465 4.64024132 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430750050459250 Compensation charge over fine fft grid = 0.430780638179861 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39954 0.00000 -0.00087 -0.00110 0.00000 0.00636 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00636 0.00000 -1.13704 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01420 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00709 -1.87957 5.49110 0.00555 -0.00592 -0.00271 -0.03974 0.04240 0.01942 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31028 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00296 1.30024 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.36999 -0.00585 -0.00134 1.29673 0.01461 -0.03974 1.31028 -0.00296 -0.00585 -2.09275 0.01475 0.03002 -0.01552 0.04240 -0.00296 1.30024 -0.00134 0.01475 -2.04123 0.00767 -0.00709 0.01942 -0.00585 -0.00134 1.29673 0.03002 0.00767 -2.02376 Augmentation waves occupancies Rhoij: Atom # 1 1.46695 -0.01099 0.00000 0.10575 -0.04492 0.00000 -0.00043 -0.00042 -0.01099 0.00015 0.00000 0.00474 -0.00058 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27494 0.00000 0.00000 0.00906 0.00000 0.00000 0.10575 0.00474 0.00000 0.84702 0.00647 0.00000 0.00364 0.00006 -0.04492 -0.00058 0.00000 0.00647 1.11108 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02955 0.01303 0.01688 0.01052 0.01112 -0.00913 -0.00411 0.02955 0.00249 0.02971 -0.02817 -0.01308 0.00145 -0.00128 -0.00059 0.01303 0.02971 1.84467 -0.04752 -0.00094 0.05436 -0.00635 -0.00981 0.01688 -0.02817 -0.04752 1.82049 0.09502 -0.00624 0.03452 0.00153 0.01052 -0.01308 -0.00094 0.09502 1.76854 -0.00989 0.00154 0.02756 0.01112 0.00145 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00913 -0.00128 -0.00635 0.03452 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00153 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15427693016027E+00 -9.53272097590767E-17 1.23309268190396E-01 8.52956430463471E+00 -1.37082703111862E-17 -5.61319549183326E-01 1.07126444046938E+01 -3.76451066320870E+00 5.74363693788568E-01 1.49289746556913E+01 -3.60903538453356E+00 -6.83698543291841E-01 1.07126444046938E+01 3.76451066320870E+00 5.74363693788568E-01 1.49289746556913E+01 3.60903538453356E+00 -6.83698543291841E-01 1.71519448114002E+01 -4.08311670806890E-16 2.14685193432744E-01 2.13763051774557E+01 3.53199985231434E-16 -8.70703390025657E-01 1.05550585181621E+01 2.15761776206317E+00 3.76108274281990E+00 9.80778354836835E+00 -9.33732502515216E-17 2.85381890412221E+00 1.05550585181621E+01 -2.15761776206317E+00 3.76108274281990E+00 Reduced coordinates (xred) 1.63476139610944E-01 1.63476139610944E-01 4.08160788337524E-03 3.35649324425561E-01 3.35649324425561E-01 -1.85800007628116E-02 6.78131931355576E-01 1.64980736261682E-01 1.90117694711493E-02 8.33453309405530E-01 3.41495393384911E-01 -2.26308160376341E-02 1.64980736261682E-01 6.78131931355576E-01 1.90117694711493E-02 3.41495393384911E-01 8.33453309405530E-01 -2.26308160376341E-02 6.74951085766808E-01 6.74951085766808E-01 7.10620370081210E-03 8.41185098707678E-01 8.41185098707678E-01 -2.88207843008435E-02 2.68299608256269E-01 5.62410644779358E-01 1.24494007615203E-01 3.85948895459198E-01 3.85948895459198E-01 9.44630513807371E-02 5.62410644779358E-01 2.68299608256269E-01 1.24494007615203E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.83675E-04 9.94179E-05 (free atoms) 6.06643127458365E-05 2.57721606291646E-22 -5.20535876085648E-05 -1.11398347869490E-04 -1.49107837123032E-21 -5.94880622815982E-05 3.76535345317620E-05 -5.75291571541148E-05 -2.24761669308392E-05 6.20869003738083E-05 -6.23108377595214E-06 5.60932202308051E-05 3.76535345317621E-05 5.75291571541148E-05 -2.24761669308392E-05 6.20869003738083E-05 6.23108377595213E-06 5.60932202308051E-05 -2.53978619956321E-05 6.99244521735667E-22 -1.20825044228793E-05 1.21008178664754E-05 -8.58893303207625E-22 -2.87768344844359E-06 2.08454936896738E-05 -1.98415802093236E-05 2.21471121767122E-04 -1.77140777937678E-04 8.51589708163912E-21 -3.83674512372690E-04 2.08454936896738E-05 1.98415802093236E-05 2.21471121767122E-04 Reduced forces (fred) -7.70804704355720E-04 -7.70804704355720E-04 1.57258854306919E-03 1.41543465521499E-03 1.41543465521499E-03 1.79719111575770E-03 -9.00465911471834E-04 -5.63906072627214E-05 6.79026446233508E-04 -8.34591832620337E-04 -7.43168557990230E-04 -1.69462969857446E-03 -5.63906072627215E-05 -9.00465911471834E-04 6.79026446233508E-04 -7.43168557990230E-04 -8.34591832620337E-04 -1.69462969857446E-03 3.22706886812201E-04 3.22706886812201E-04 3.65023985856384E-04 -1.53753779048147E-04 -1.53753779048147E-04 8.69375624141924E-05 -4.10423326532499E-04 -1.19305071378704E-04 -6.69085388178610E-03 2.25076224863300E-03 2.25076224863300E-03 1.15911730611566E-02 -1.19305071378704E-04 -4.10423326532499E-04 -6.69085388178610E-03 Scale of Primitive Cell (acell) [bohr] 1.46721305502168E+01 1.46721305502168E+01 3.02109540440291E+01 Real space primitive translations (rprimd) [bohr] 1.27060650564878E+01 -7.33606527510841E+00 0.00000000000000E+00 1.27060650564878E+01 7.33606527510841E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109540440291E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63207847586199E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718077597940E+01 1.46718077597940E+01 3.02109540440291E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.98799739769544E-06 0.00000000000000E+00 -5.04163579924011E-08 0.00000000000000E+00 4.81890788813546E-07 0.00000000000000E+00 -5.04163579924011E-08 0.00000000000000E+00 -8.57819424037137E-07 Total energy (etotal) [Ha]= -6.97162117009942E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.79140E-06 Relative =-2.56956E-08 --- Iteration: (120/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213253629 -6.972E+01 1.335E-07 1.046E-03 1.538E-03 1.518E-03 ETOT 2 -69.716212006494 1.247E-06 3.228E-08 1.411E-04 1.229E-03 2.888E-04 ETOT 3 -69.716211925347 8.115E-08 3.572E-08 3.490E-05 2.949E-04 2.704E-04 ETOT 4 -69.716211857823 6.752E-08 2.775E-08 7.235E-06 1.454E-04 2.984E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.454E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.20824890E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.30535649E-07 sigma(3 1)= -3.57177974E-08 sigma(3 3)= -8.39641265E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51429292 2 1.90945 1.58103262 3 1.90945 1.51763691 4 1.90945 1.53015771 5 1.90945 1.51763691 6 1.90945 1.53015771 7 1.90945 1.50392844 8 1.90945 1.52819061 9 1.41465 4.63957223 10 1.50737 2.68872724 11 1.41465 4.63957223 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430953804961774 Compensation charge over fine fft grid = 0.430831038223116 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00108 -4.09573 33.39957 0.00000 -0.00086 -0.00111 0.00000 0.00625 0.01427 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00097 0.00625 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00108 0.01427 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00708 -1.87959 5.49116 0.00554 -0.00593 -0.00271 -0.03970 0.04245 0.01939 -0.00205 0.00554 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01460 -0.03970 1.31036 -0.00296 -0.00585 -2.09316 0.01476 0.03002 -0.01553 0.04245 -0.00296 1.30033 -0.00134 0.01476 -2.04166 0.00767 -0.00708 0.01939 -0.00585 -0.00134 1.29682 0.03002 0.00767 -2.02418 Augmentation waves occupancies Rhoij: Atom # 1 1.46712 -0.01098 0.00000 0.10597 -0.04507 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00477 -0.00061 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10597 0.00477 0.00000 0.84716 0.00639 0.00000 0.00364 0.00006 -0.04507 -0.00061 0.00000 0.00639 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01296 0.01685 0.01053 0.01110 -0.00914 -0.00410 0.02958 0.00249 0.02968 -0.02820 -0.01305 0.00144 -0.00129 -0.00059 0.01296 0.02968 1.84463 -0.04732 -0.00086 0.05437 -0.00635 -0.00981 0.01685 -0.02820 -0.04732 1.82092 0.09494 -0.00624 0.03455 0.00152 0.01053 -0.01305 -0.00086 0.09494 1.76852 -0.00988 0.00154 0.02758 0.01110 0.00144 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03455 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15545178615121E+00 5.16507123004155E-16 1.22086536114290E-01 8.53072711244428E+00 -8.28791677531421E-17 -5.63255439710574E-01 1.07130775843090E+01 -3.76449418639378E+00 5.76345669850972E-01 1.49292091455118E+01 -3.60935245089479E+00 -6.83421512786406E-01 1.07130775843090E+01 3.76449418639377E+00 5.76345669850972E-01 1.49292091455118E+01 3.60935245089479E+00 -6.83421512786406E-01 1.71518943066311E+01 -2.62369442250606E-16 2.13763466398204E-01 2.13767169444808E+01 1.02428536347081E-15 -8.69095619613457E-01 1.05539354825892E+01 2.15762230420015E+00 3.76069682893677E+00 9.80686353201674E+00 3.03176132480700E-15 2.85260427669099E+00 1.05539354825891E+01 -2.15762230420015E+00 3.76069682893677E+00 Reduced coordinates (xred) 1.63521307601377E-01 1.63521307601377E-01 4.04110844933218E-03 3.35692897909766E-01 3.35692897909766E-01 -1.86439585313149E-02 6.78143441557795E-01 1.64997831725389E-01 1.90772498778279E-02 8.33478723186395E-01 3.41480788587710E-01 -2.26214989603039E-02 1.64997831725389E-01 6.78143441557794E-01 1.90772498778279E-02 3.41480788587710E-01 8.33478723186394E-01 -2.26214989603039E-02 6.74944706182877E-01 6.74944706182877E-01 7.07564796016196E-03 8.41195828245576E-01 8.41195828245576E-01 -2.87673789713363E-02 2.68253360146103E-01 5.62363101921906E-01 1.24480423595327E-01 3.85910180348627E-01 3.85910180348628E-01 9.44222320661593E-02 5.62363101921906E-01 2.68253360146103E-01 1.24480423595327E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.98401E-04 1.03946E-04 (free atoms) 3.90071238682007E-05 5.92269230078308E-22 -2.28370833702027E-05 -8.68089532188520E-05 1.80388200312145E-21 -3.06210877459596E-05 2.97072868041417E-05 -1.14161381651800E-04 -1.39783080129090E-04 3.52675903836872E-05 6.34716433717203E-07 6.11275662057253E-05 2.97072868041417E-05 1.14161381651800E-04 -1.39783080129090E-04 3.52675903836872E-05 -6.34716433717203E-07 6.11275662057253E-05 -1.16113770580281E-05 -1.29785686867364E-21 2.53305290390008E-05 3.91707866089286E-05 -1.27557849070995E-21 -8.86848600119860E-06 1.11882198917822E-05 -1.39033988807907E-04 2.46354218197376E-04 -1.32083774359471E-04 1.01875966355023E-20 -2.98401280469663E-04 1.11882198917822E-05 1.39033988807907E-04 2.46354218197376E-04 Reduced forces (fred) -4.95630278794844E-04 -4.95630278794844E-04 6.89934565869436E-04 1.10300738478242E-03 1.10300738478242E-03 9.25098294645804E-04 -1.21496597273550E-03 4.60035622539741E-04 4.22300769066642E-03 -4.43458862371067E-04 -4.52771565350315E-04 -1.84673411088169E-03 4.60035622539741E-04 -1.21496597273550E-03 4.22300769066642E-03 -4.52771565350315E-04 -4.43458862371067E-04 -1.84673411088169E-03 1.47535872368023E-04 1.47535872368023E-04 -7.65264428581498E-04 -4.97709801758120E-04 -4.97709801758120E-04 2.67927166528614E-04 -1.16212822958519E-03 8.77809879792547E-04 -7.44264439669569E-03 1.67827595111230E-03 1.67827595111230E-03 9.01504603535955E-03 8.77809879792547E-04 -1.16212822958519E-03 -7.44264439669569E-03 Scale of Primitive Cell (acell) [bohr] 1.46722260280986E+01 1.46722260280986E+01 3.02111506397375E+01 Real space primitive translations (rprimd) [bohr] 1.27061477403334E+01 -7.33611301404930E+00 0.00000000000000E+00 1.27061477403334E+01 7.33611301404930E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111506397375E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63218842766899E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719032355752E+01 1.46719032355752E+01 3.02111506397375E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.20824889710495E-06 0.00000000000000E+00 -3.57177974419585E-08 0.00000000000000E+00 6.30535648802805E-07 0.00000000000000E+00 -3.57177974419585E-08 0.00000000000000E+00 -8.39641265293575E-07 Total energy (etotal) [Ha]= -6.97162118578232E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.56829E-07 Relative =-2.24953E-09 --- Iteration: (121/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214031387 -6.972E+01 5.271E-08 1.179E-03 1.208E-03 1.241E-03 ETOT 2 -69.716212833791 1.198E-06 2.065E-08 6.206E-04 1.443E-03 3.632E-04 ETOT 3 -69.716211765703 1.068E-06 4.710E-08 1.605E-05 5.767E-04 3.748E-04 ETOT 4 -69.716211888055 -1.224E-07 1.574E-08 1.926E-05 1.380E-04 3.768E-04 ETOT 5 -69.716211854201 3.385E-08 4.970E-09 5.901E-06 6.467E-05 3.300E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 6.467E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.88686400E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.40247267E-06 sigma(3 1)= -2.96122931E-08 sigma(3 3)= -1.55036624E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51426815 2 1.90945 1.58082086 3 1.90945 1.51725838 4 1.90945 1.53017533 5 1.90945 1.51725838 6 1.90945 1.53017533 7 1.90945 1.50345618 8 1.90945 1.52785409 9 1.41465 4.63990429 10 1.50737 2.68844468 11 1.41465 4.63990429 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430873784131316 Compensation charge over fine fft grid = 0.431027858903951 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09574 33.39979 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01422 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85886 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13704 -0.00002 0.00000 8.87284 0.00023 -0.00107 0.01422 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86364 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00709 -1.87961 5.49124 0.00555 -0.00592 -0.00271 -0.03971 0.04242 0.01942 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31042 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30040 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29688 0.01460 -0.03971 1.31042 -0.00296 -0.00585 -2.09353 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30040 -0.00134 0.01475 -2.04203 0.00766 -0.00709 0.01942 -0.00585 -0.00134 1.29688 0.03002 0.00766 -2.02454 Augmentation waves occupancies Rhoij: Atom # 1 1.46717 -0.01097 0.00000 0.10573 -0.04478 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00473 -0.00055 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10573 0.00473 0.00000 0.84711 0.00643 0.00000 0.00364 0.00006 -0.04478 -0.00055 0.00000 0.00643 1.11095 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01298 0.01684 0.01052 0.01111 -0.00914 -0.00411 0.02956 0.00249 0.02970 -0.02819 -0.01307 0.00144 -0.00129 -0.00059 0.01298 0.02970 1.84471 -0.04736 -0.00088 0.05436 -0.00635 -0.00981 0.01684 -0.02819 -0.04736 1.82082 0.09497 -0.00624 0.03453 0.00153 0.01052 -0.01307 -0.00088 0.09497 1.76868 -0.00989 0.00154 0.02756 0.01111 0.00144 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00153 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15474105006335E+00 -4.61360318585593E-16 1.22674903931352E-01 8.52999569504407E+00 -1.37794991159096E-16 -5.62279925759198E-01 1.07128556467221E+01 -3.76444009229458E+00 5.75551070828575E-01 1.49290550208656E+01 -3.60918753005424E+00 -6.83619715507440E-01 1.07128556467221E+01 3.76444009229458E+00 5.75551070828574E-01 1.49290550208656E+01 3.60918753005423E+00 -6.83619715507439E-01 1.71519295587643E+01 -1.00811058020607E-15 2.14048998757218E-01 2.13765646514992E+01 -4.40631021667158E-16 -8.69841401434596E-01 1.05546926267615E+01 2.15757333116553E+00 3.76085427748469E+00 9.80730628165014E+00 2.41553322691353E-15 2.85314728308382E+00 1.05546926267615E+01 -2.15757333116553E+00 3.76085427748469E+00 Reduced coordinates (xred) 1.63493773561645E-01 1.63493773561645E-01 4.06059441952464E-03 3.35665007239399E-01 3.35665007239399E-01 -1.86117180904922E-02 6.78132822028738E-01 1.64993223228433E-01 1.90509989530195E-02 8.33463631141404E-01 3.41486870783872E-01 -2.26281196308897E-02 1.64993223228433E-01 6.78132822028738E-01 1.90509989530194E-02 3.41486870783872E-01 8.33463631141403E-01 -2.26281196308897E-02 6.74947885713153E-01 6.74947885713153E-01 7.08511799890855E-03 8.41192069143464E-01 8.41192069143464E-01 -2.87921410764939E-02 2.68287204790488E-01 5.62391051947655E-01 1.24485965771332E-01 3.85928627835267E-01 3.85928627835268E-01 9.44404565603346E-02 5.62391051947655E-01 2.68287204790488E-01 1.24485965771332E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.30022E-04 1.24244E-04 (free atoms) 5.13503678269751E-05 -1.31817925816581E-21 -2.48497797260067E-05 -9.36953803920903E-05 -2.69893636202042E-22 -5.66117835593401E-05 4.37396245075061E-05 -1.44704275646783E-04 -1.88182808994522E-04 5.02177840399801E-05 2.13177867093512E-06 6.81615833166729E-05 4.37396245075061E-05 1.44704275646783E-04 -1.88182808994522E-04 5.02177840399801E-05 -2.13177867093512E-06 6.81615833166729E-05 -1.37024415614144E-05 -8.18345213708644E-22 2.09938829883883E-05 4.04955504329753E-05 2.67860900773695E-22 6.22346043050947E-06 -8.18155859106377E-06 -1.27909047180343E-04 3.12154572465401E-04 -1.55999796219291E-04 8.28415403047516E-21 -3.30022473708655E-04 -8.18155859106377E-06 1.27909047180343E-04 3.12154572465401E-04 Reduced forces (fred) -6.52463627509776E-04 -6.52463627509776E-04 7.50738445077208E-04 1.19050418445917E-03 1.19050418445917E-03 1.71030257937889E-03 -1.61732475604652E-03 5.05803445498432E-04 5.68520409325624E-03 -6.22433961076913E-04 -6.53711816520260E-04 -2.05923439311640E-03 5.05803445498432E-04 -1.61732475604652E-03 5.68520409325624E-03 -6.53711816520260E-04 -6.22433961076913E-04 -2.05923439311640E-03 1.74104784546542E-04 1.74104784546542E-04 -6.34247677227531E-04 -5.14541080261247E-04 -5.14541080261247E-04 -1.88017401285473E-04 -8.34396917685166E-04 1.04230854998335E-03 -9.43052376883484E-03 1.98215119461239E-03 1.98215119461239E-03 9.97033219144692E-03 1.04230854998335E-03 -8.34396917685166E-04 -9.43052376883484E-03 Scale of Primitive Cell (acell) [bohr] 1.46721870660368E+01 1.46721870660368E+01 3.02110704140978E+01 Real space primitive translations (rprimd) [bohr] 1.27061139991879E+01 -7.33609353301841E+00 0.00000000000000E+00 1.27061139991879E+01 7.33609353301841E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110704140978E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214355899869E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718642743706E+01 1.46718642743706E+01 3.02110704140978E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.88686399530553E-06 0.00000000000000E+00 -2.96122930790376E-08 0.00000000000000E+00 1.40247266620328E-06 0.00000000000000E+00 -2.96122930790376E-08 0.00000000000000E+00 -1.55036624349659E-08 Total energy (etotal) [Ha]= -6.97162118542009E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.62229E-09 Relative = 5.19576E-11 --- Iteration: (122/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214503559 -6.972E+01 3.333E-03 2.265E-03 2.869E-03 2.860E-03 ETOT 2 -69.716211754108 2.749E-06 8.314E-06 3.735E-04 2.342E-03 5.183E-04 ETOT 3 -69.716211350613 4.035E-07 7.359E-06 4.997E-05 6.006E-04 5.080E-04 ETOT 4 -69.716211337592 1.302E-08 1.823E-08 2.354E-05 2.153E-04 4.318E-04 ETOT 5 -69.716211322572 1.502E-08 1.754E-06 1.615E-06 7.758E-05 4.113E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 7.758E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.96364243E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.35694896E-06 sigma(3 1)= -3.51983071E-08 sigma(3 3)= 6.09062448E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51521539 2 1.90945 1.58194863 3 1.90945 1.51717901 4 1.90945 1.53073359 5 1.90945 1.51717901 6 1.90945 1.53073359 7 1.90945 1.50419658 8 1.90945 1.52903323 9 1.41465 4.63994674 10 1.50737 2.69060408 11 1.41465 4.63994674 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430934002383298 Compensation charge over fine fft grid = 0.430983211698881 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09576 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09576 33.40000 0.00000 -0.00087 -0.00109 0.00000 0.00638 0.01408 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85892 0.00000 0.00000 -0.00098 0.00638 0.00000 -1.13705 -0.00002 0.00000 8.87292 0.00022 -0.00106 0.01408 0.00000 -0.00002 -1.13625 0.00000 0.00022 8.86373 Atom # 11 0.65177 -1.87957 -0.00205 0.00218 0.00100 0.01461 -0.01552 -0.00712 -1.87957 5.49111 0.00555 -0.00592 -0.00272 -0.03974 0.04240 0.01949 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31033 -0.00296 -0.00586 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30030 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.37000 -0.00586 -0.00133 1.29678 0.01461 -0.03974 1.31033 -0.00296 -0.00586 -2.09302 0.01475 0.03006 -0.01552 0.04240 -0.00296 1.30030 -0.00133 0.01475 -2.04152 0.00765 -0.00712 0.01949 -0.00586 -0.00133 1.29678 0.03006 0.00765 -2.02400 Augmentation waves occupancies Rhoij: Atom # 1 1.46701 -0.01098 0.00000 0.10546 -0.04424 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00470 -0.00045 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27514 0.00000 0.00000 0.00906 0.00000 0.00000 0.10546 0.00470 0.00000 0.84725 0.00655 0.00000 0.00364 0.00006 -0.04424 -0.00045 0.00000 0.00655 1.11108 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02957 0.01315 0.01682 0.01053 0.01113 -0.00913 -0.00412 0.02957 0.00249 0.02972 -0.02817 -0.01311 0.00145 -0.00129 -0.00060 0.01315 0.02972 1.84502 -0.04756 -0.00103 0.05437 -0.00635 -0.00983 0.01682 -0.02817 -0.04756 1.82049 0.09509 -0.00624 0.03453 0.00154 0.01053 -0.01311 -0.00103 0.09509 1.76891 -0.00990 0.00155 0.02758 0.01113 0.00145 0.05437 -0.00624 -0.00990 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00635 0.03453 0.00155 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00983 0.00154 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15236668699077E+00 -9.36442192850575E-17 1.23785308232538E-01 8.52735611961470E+00 1.99112879624452E-16 -5.59894333518736E-01 1.07121320538132E+01 -3.76414659903774E+00 5.74406960205369E-01 1.49287789881925E+01 -3.60823352763633E+00 -6.82877476023618E-01 1.07121320538132E+01 3.76414659903774E+00 5.74406960205369E-01 1.49287789881925E+01 3.60823352763633E+00 -6.82877476023618E-01 1.71536992250544E+01 -2.91142750091428E-16 2.14255852731035E-01 2.13779355592517E+01 -8.88328882639439E-17 -8.73867774503680E-01 1.05562013264654E+01 2.15698906734101E+00 3.76088592210821E+00 9.80762433258200E+00 -2.02916271901025E-17 2.85417476691562E+00 1.05562013264654E+01 -2.15698906734101E+00 3.76088592210821E+00 Reduced coordinates (xred) 1.63400997584509E-01 1.63400997584509E-01 4.09736579790248E-03 3.35562488030939E-01 3.35562488030939E-01 -1.85328285347845E-02 6.78087074641875E-01 1.64985416684067E-01 1.90132049305990E-02 8.33391103288678E-01 3.41542404887178E-01 -2.26036421799018E-02 1.64985416684067E-01 6.78087074641875E-01 1.90132049305990E-02 3.41542404887178E-01 8.33391103288678E-01 -2.26036421799018E-02 6.75020241930945E-01 6.75020241930945E-01 7.09199351292492E-03 8.41249403050816E-01 8.41249403050816E-01 -2.89255322967266E-02 2.68387475628433E-01 5.62412864260337E-01 1.24487514448088E-01 3.85942697425740E-01 3.85942697425740E-01 9.44748471218193E-02 5.62412864260337E-01 2.68387475628433E-01 1.24487514448088E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.11304E-04 1.21097E-04 (free atoms) 6.47774009540944E-05 3.12231941229401E-22 -5.63453845542572E-05 -6.65179797711777E-05 -3.50550309044339E-21 -9.48070456266443E-05 4.52415557247763E-05 -7.12924031430821E-05 -8.46608259475176E-05 5.85026997671084E-05 2.52809034867831E-06 6.04293824875095E-05 4.52415557247763E-05 7.12924031430821E-05 -8.46608259475176E-05 5.85026997671084E-05 -2.52809034867831E-06 6.04293824875095E-05 -4.33873174265088E-05 -5.79758372801179E-21 -1.30678418775739E-05 -1.12001651413709E-05 -1.85924214435212E-22 5.98656473558056E-05 2.97583704696113E-05 1.41743626537107E-04 2.82060944319804E-04 -2.10677190538029E-04 -1.21386212083170E-20 -4.11304377016922E-04 2.97583704696113E-05 -1.41743626537107E-04 2.82060944319804E-04 Reduced forces (fred) -8.23065727161527E-04 -8.23065727161527E-04 1.70224752647180E-03 8.45181630990084E-04 8.45181630990085E-04 2.86421079892799E-03 -1.09784768189644E-03 -5.18364181779102E-05 2.55768387594282E-03 -7.24792746990237E-04 -7.61885212159469E-04 -1.82562897883015E-03 -5.18364181779102E-05 -1.09784768189644E-03 2.55768387594282E-03 -7.61885212159469E-04 -7.24792746990237E-04 -1.82562897883015E-03 5.51281981698284E-04 5.51281981698284E-04 3.94791901562131E-04 1.42310002109292E-04 1.42310002109292E-04 -1.80859800564363E-03 6.61728590032380E-04 -1.41795204046288E-03 -8.52132874025097E-03 2.67687762201843E-03 2.67687762201843E-03 1.24258954649583E-02 -1.41795204046288E-03 6.61728590032380E-04 -8.52132874025097E-03 Scale of Primitive Cell (acell) [bohr] 1.46721279912421E+01 1.46721279912421E+01 3.02109487749193E+01 Real space primitive translations (rprimd) [bohr] 1.27060628404157E+01 -7.33606399562107E+00 0.00000000000000E+00 1.27060628404157E+01 7.33606399562107E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109487749193E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63207552898041E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718052008756E+01 1.46718052008756E+01 3.02109487749193E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.96364243471929E-06 0.00000000000000E+00 -3.51983070624797E-08 0.00000000000000E+00 1.35694895695207E-06 0.00000000000000E+00 -3.51983070624797E-08 0.00000000000000E+00 6.09062447831513E-08 Total energy (etotal) [Ha]= -6.97162113225724E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.31628E-07 Relative = 7.62561E-09 --- Iteration: (123/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213040805 -6.972E+01 1.426E-07 9.529E-04 2.129E-03 2.099E-03 ETOT 2 -69.716211860378 1.180E-06 4.256E-09 6.800E-05 1.680E-03 4.189E-04 ETOT 3 -69.716211821331 3.905E-08 1.583E-08 3.663E-06 4.403E-04 3.224E-04 ETOT 4 -69.716211831730 -1.040E-08 5.143E-09 1.508E-06 5.698E-05 3.426E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.698E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.25182718E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.82631800E-07 sigma(3 1)= -3.66325587E-08 sigma(3 3)= -6.78026800E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420707 2 1.90945 1.58133028 3 1.90945 1.51744022 4 1.90945 1.53018359 5 1.90945 1.51744022 6 1.90945 1.53018359 7 1.90945 1.50409901 8 1.90945 1.52794822 9 1.41465 4.64023683 10 1.50737 2.68859435 11 1.41465 4.64023683 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430920113722065 Compensation charge over fine fft grid = 0.430913306601313 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39945 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85876 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87275 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86355 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00709 -1.87958 5.49115 0.00555 -0.00592 -0.00271 -0.03971 0.04242 0.01942 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30032 -0.00133 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00133 1.29680 0.01460 -0.03971 1.31035 -0.00296 -0.00585 -2.09311 0.01475 0.03004 -0.01553 0.04242 -0.00296 1.30032 -0.00133 0.01475 -2.04162 0.00766 -0.00709 0.01942 -0.00585 -0.00133 1.29680 0.03004 0.00766 -2.02412 Augmentation waves occupancies Rhoij: Atom # 1 1.46722 -0.01097 0.00000 0.10572 -0.04471 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00473 -0.00054 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10572 0.00473 0.00000 0.84715 0.00646 0.00000 0.00364 0.00006 -0.04471 -0.00054 0.00000 0.00646 1.11099 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02957 0.01303 0.01684 0.01053 0.01111 -0.00914 -0.00411 0.02957 0.00249 0.02969 -0.02818 -0.01308 0.00144 -0.00129 -0.00059 0.01303 0.02969 1.84476 -0.04741 -0.00092 0.05436 -0.00635 -0.00982 0.01684 -0.02818 -0.04741 1.82070 0.09499 -0.00624 0.03454 0.00153 0.01053 -0.01308 -0.00092 0.09499 1.76868 -0.00989 0.00154 0.02758 0.01111 0.00144 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15418448595087E+00 -7.09345389305021E-17 1.22842452306399E-01 8.52935862925511E+00 -2.72083776798365E-17 -5.61843466306264E-01 1.07126859845259E+01 -3.76435712497129E+00 5.75400107173544E-01 1.49290083205704E+01 -3.60893502550752E+00 -6.83349800133141E-01 1.07126859845259E+01 3.76435712497129E+00 5.75400107173544E-01 1.49290083205704E+01 3.60893502550752E+00 -6.83349800133141E-01 1.71523816868754E+01 -2.16158659858081E-16 2.14206811693434E-01 2.13769233989514E+01 5.97614056660713E-17 -8.70705165337140E-01 1.05550695577391E+01 2.15740463023707E+00 3.76074342707914E+00 9.80732498957723E+00 1.79828098375270E-16 2.85323010858753E+00 1.05550695577391E+01 -2.15740463023707E+00 3.76074342707914E+00 Reduced coordinates (xred) 1.63471924709395E-01 1.63471924709395E-01 4.06614165377325E-03 3.35640045928743E-01 3.35640045928743E-01 -1.85972770679476E-02 6.78120708996098E-01 1.64992254629039E-01 1.90460081139398E-02 8.33444851748526E-01 3.41502352652099E-01 -2.26191925857071E-02 1.64992254629039E-01 6.78120708996098E-01 1.90460081139398E-02 3.41502352652099E-01 8.33444851748526E-01 -2.26191925857071E-02 6.74965894554367E-01 6.74965894554367E-01 7.09034395842373E-03 8.41206456817241E-01 8.41206456817241E-01 -2.88207413191509E-02 2.68313621757199E-01 5.62394567482115E-01 1.24482336609979E-01 3.85929488138697E-01 3.85929488138697E-01 9.44432284971842E-02 5.62394567482115E-01 2.68313621757199E-01 1.24482336609979E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.42628E-04 1.08822E-04 (free atoms) 4.73928211323380E-05 -1.02039658612709E-21 -3.65974597073652E-05 -8.23720253589561E-05 -5.51157924216928E-21 -6.10124985659573E-05 3.55019486677157E-05 -9.96448590311688E-05 -1.29181137919375E-04 4.18744333709775E-05 1.10199896542135E-06 5.93534984426063E-05 3.55019486677157E-05 9.96448590311688E-05 -1.29181137919375E-04 4.18744333709775E-05 -1.10199896542135E-06 5.93534984426063E-05 -2.68946328202256E-05 -1.93751448616187E-21 5.65681336452278E-06 1.87567627788538E-05 -8.23468829888768E-22 1.41578344780807E-05 3.31462242840288E-05 -2.22588395311155E-05 2.80039301843696E-04 -1.77928138377454E-04 4.55887905523629E-21 -3.42628014303135E-04 3.31462242840288E-05 2.22588395311155E-05 2.80039301843696E-04 Reduced forces (fred) -6.02178394373820E-04 -6.02178394373820E-04 1.10564807659012E-03 1.04662800793114E-03 1.04662800793114E-03 1.84325229747660E-03 -1.18209543270868E-03 2.79912108944504E-04 3.90269919864238E-03 -5.23976788054373E-04 -5.40145517821315E-04 -1.79313214405304E-03 2.79912108944504E-04 -1.18209543270868E-03 3.90269919864238E-03 -5.40145517821315E-04 -5.23976788054373E-04 -1.79313214405304E-03 3.41726160671751E-04 3.41726160671751E-04 -1.70898331909502E-04 -2.38325489471945E-04 -2.38325489471945E-04 -4.27723196761140E-04 -5.84452445156587E-04 -2.57866692721937E-04 -8.46028434565944E-03 2.26077448276126E-03 2.26077448276126E-03 1.03511557367441E-02 -2.57866692721937E-04 -5.84452445156587E-04 -8.46028434565944E-03 Scale of Primitive Cell (acell) [bohr] 1.46721823470679E+01 1.46721823470679E+01 3.02110606974072E+01 Real space primitive translations (rprimd) [bohr] 1.27061099125608E+01 -7.33609117353394E+00 0.00000000000000E+00 1.27061099125608E+01 7.33609117353394E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110606974072E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213812465508E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718595555055E+01 1.46718595555055E+01 3.02110606974072E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.25182718101935E-06 0.00000000000000E+00 -3.66325587267453E-08 0.00000000000000E+00 6.82631799838918E-07 0.00000000000000E+00 -3.66325587267453E-08 0.00000000000000E+00 -6.78026799579316E-07 Total energy (etotal) [Ha]= -6.97162118317303E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.09158E-07 Relative =-7.30329E-09 --- Iteration: (124/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211898779 -6.972E+01 2.665E-09 7.341E-06 9.272E-05 2.742E-04 ETOT 2 -69.716211897291 1.488E-09 2.112E-09 5.660E-07 6.739E-05 3.152E-04 ETOT 3 -69.716211897812 -5.208E-10 4.394E-09 8.654E-08 1.784E-05 3.087E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 1.784E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.52896016E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.72944681E-07 sigma(3 1)= -2.85477805E-08 sigma(3 3)= -4.05851565E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420271 2 1.90945 1.58098383 3 1.90945 1.51745680 4 1.90945 1.53017674 5 1.90945 1.51745680 6 1.90945 1.53017674 7 1.90945 1.50378285 8 1.90945 1.52822513 9 1.41465 4.64026040 10 1.50737 2.68862868 11 1.41465 4.64026040 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430959093019764 Compensation charge over fine fft grid = 0.430972553265059 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39956 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01420 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00710 -1.87959 5.49117 0.00555 -0.00592 -0.00271 -0.03971 0.04243 0.01943 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30034 -0.00133 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00133 1.29683 0.01460 -0.03971 1.31037 -0.00296 -0.00585 -2.09323 0.01475 0.03003 -0.01553 0.04243 -0.00296 1.30034 -0.00133 0.01475 -2.04175 0.00766 -0.00710 0.01943 -0.00585 -0.00133 1.29683 0.03003 0.00766 -2.02425 Augmentation waves occupancies Rhoij: Atom # 1 1.46736 -0.01096 0.00000 0.10570 -0.04466 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00473 -0.00053 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10570 0.00473 0.00000 0.84718 0.00645 0.00000 0.00364 0.00006 -0.04466 -0.00053 0.00000 0.00645 1.11097 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01301 0.01684 0.01053 0.01111 -0.00914 -0.00411 0.02957 0.00249 0.02969 -0.02819 -0.01308 0.00144 -0.00129 -0.00059 0.01301 0.02969 1.84475 -0.04737 -0.00091 0.05436 -0.00635 -0.00982 0.01684 -0.02819 -0.04737 1.82075 0.09498 -0.00624 0.03454 0.00153 0.01053 -0.01308 -0.00091 0.09498 1.76871 -0.00989 0.00154 0.02758 0.01111 0.00144 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15429681732543E+00 -8.23693106848104E-16 1.22730311974011E-01 8.52945704440119E+00 -1.37042217545403E-16 -5.62051466963942E-01 1.07127196402288E+01 -3.76436485785619E+00 5.75534853691930E-01 1.49290223273694E+01 -3.60897541392632E+00 -6.83353090956589E-01 1.07127196402288E+01 3.76436485785620E+00 5.75534853691930E-01 1.49290223273694E+01 3.60897541392631E+00 -6.83353090956588E-01 1.71522609614165E+01 -7.71604213414203E-16 2.14270348092339E-01 2.13768405680077E+01 -4.29237080431994E-16 -8.70375597946631E-01 1.05550817462572E+01 2.15740877544653E+00 3.76066268531740E+00 9.80728038794395E+00 -4.00749900452061E-16 2.85306130824127E+00 1.05550817462572E+01 -2.15740877544654E+00 3.76066268531739E+00 Reduced coordinates (xred) 1.63476244244521E-01 1.63476244244521E-01 4.06242725147536E-03 3.35643711650189E-01 3.35643711650189E-01 -1.86041505101815E-02 6.78122142159973E-01 1.64992950206775E-01 1.90504565351964E-02 8.33447641576282E-01 3.41499940475488E-01 -2.26192875617380E-02 1.64992950206775E-01 6.78122142159974E-01 1.90504565351964E-02 3.41499940475488E-01 8.33447641576281E-01 -2.26192875617380E-02 6.74960727548471E-01 6.74960727548471E-01 7.09244266777189E-03 8.41202678464765E-01 8.41202678464765E-01 -2.88098147168916E-02 2.68313653369919E-01 5.62394982746709E-01 1.24479587240641E-01 3.85927494970427E-01 3.85927494970427E-01 9.44375828783329E-02 5.62394982746709E-01 2.68313653369919E-01 1.24479587240641E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.08673E-04 1.06541E-04 (free atoms) 4.87173834127136E-05 1.80331440749003E-22 -2.89912902982604E-05 -7.98632978116196E-05 -6.77724658723618E-21 -6.02493455886688E-05 4.43521498479021E-05 -1.17292656325070E-04 -1.48408980261658E-04 4.53424555904206E-05 1.08172903508036E-06 6.23970799863536E-05 4.43521498479021E-05 1.17292656325070E-04 -1.48408980261658E-04 4.53424555904206E-05 -1.08172903508036E-06 6.23970799863536E-05 -1.65689931089952E-05 -3.57821364835752E-21 1.09917445798985E-05 2.53001571276392E-05 -5.15549563809258E-22 1.38401407830648E-05 -4.40204710508991E-06 -5.87061724192002E-05 2.72552951441416E-04 -1.48170366286203E-04 -7.36400050776395E-21 -3.08673351808258E-04 -4.40204710508991E-06 5.87061724192002E-05 2.72552951441416E-04 Reduced forces (fred) -6.19008810103130E-04 -6.19008810103130E-04 8.75858171132148E-04 1.01475246588021E-03 1.01475246588021E-03 1.82019775926864E-03 -1.42401378995386E-03 2.96926513107172E-04 4.48359547623730E-03 -5.68190912074884E-04 -5.84062247517248E-04 -1.88508313354074E-03 2.96926513107172E-04 -1.42401378995386E-03 4.48359547623730E-03 -5.84062247517248E-04 -5.68190912074884E-04 -1.88508313354074E-03 2.10527577438191E-04 2.10527577438191E-04 -3.32072467498256E-04 -3.21466775551725E-04 -3.21466775551725E-04 -4.18125591160526E-04 -3.74741170101804E-04 4.86607027816508E-04 -8.23411883811436E-03 1.88267012106057E-03 1.88267012106057E-03 9.32535511909359E-03 4.86607027816508E-04 -3.74741170101804E-04 -8.23411883811436E-03 Scale of Primitive Cell (acell) [bohr] 1.46721913969749E+01 1.46721913969749E+01 3.02110793318055E+01 Real space primitive translations (rprimd) [bohr] 1.27061177497803E+01 -7.33609569848744E+00 0.00000000000000E+00 1.27061177497803E+01 7.33609569848744E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110793318055E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214854649073E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718686052134E+01 1.46718686052134E+01 3.02110793318055E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.52896015549474E-06 0.00000000000000E+00 -2.85477804803201E-08 0.00000000000000E+00 9.72944681435525E-07 0.00000000000000E+00 -2.85477804803201E-08 0.00000000000000E+00 -4.05851564841097E-07 Total energy (etotal) [Ha]= -6.97162118978117E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.60814E-08 Relative =-9.47862E-10 --- Iteration: (125/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211866721 -6.972E+01 1.849E-09 1.910E-05 1.515E-04 4.241E-04 ETOT 2 -69.716211857104 9.616E-09 5.226E-10 6.461E-06 1.903E-04 3.234E-04 ETOT 3 -69.716211847298 9.806E-09 1.018E-09 3.295E-07 6.108E-05 3.430E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.108E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.54751602E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.82407519E-07 sigma(3 1)= -3.36688511E-08 sigma(3 3)= -3.96051138E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420495 2 1.90945 1.58132511 3 1.90945 1.51743918 4 1.90945 1.53018082 5 1.90945 1.51743918 6 1.90945 1.53018082 7 1.90945 1.50409905 8 1.90945 1.52793986 9 1.41465 4.64026917 10 1.50737 2.68860365 11 1.41465 4.64026917 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430983705606533 Compensation charge over fine fft grid = 0.430966034912489 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39961 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13704 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00710 -1.87959 5.49118 0.00555 -0.00592 -0.00271 -0.03971 0.04242 0.01944 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31038 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30034 -0.00133 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00133 1.29683 0.01460 -0.03971 1.31038 -0.00296 -0.00585 -2.09326 0.01476 0.03004 -0.01553 0.04242 -0.00296 1.30034 -0.00133 0.01476 -2.04176 0.00766 -0.00710 0.01944 -0.00585 -0.00133 1.29683 0.03004 0.00766 -2.02427 Augmentation waves occupancies Rhoij: Atom # 1 1.46738 -0.01096 0.00000 0.10565 -0.04461 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00472 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10565 0.00472 0.00000 0.84716 0.00646 0.00000 0.00364 0.00006 -0.04461 -0.00052 0.00000 0.00646 1.11099 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02957 0.01302 0.01684 0.01053 0.01111 -0.00914 -0.00411 0.02957 0.00249 0.02969 -0.02819 -0.01308 0.00144 -0.00129 -0.00059 0.01302 0.02969 1.84477 -0.04741 -0.00092 0.05436 -0.00635 -0.00982 0.01684 -0.02819 -0.04741 1.82071 0.09499 -0.00624 0.03454 0.00153 0.01053 -0.01308 -0.00092 0.09499 1.76871 -0.00989 0.00154 0.02758 0.01111 0.00144 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15418509864583E+00 1.73064276310541E-15 1.22844624873288E-01 8.52936008000274E+00 -1.51283704733721E-16 -5.61840502251700E-01 1.07126860008705E+01 -3.76435770066083E+00 5.75398949063986E-01 1.49290083447346E+01 -3.60893501625620E+00 -6.83349778034791E-01 1.07126860008705E+01 3.76435770066083E+00 5.75398949063985E-01 1.49290083447346E+01 3.60893501625620E+00 -6.83349778034792E-01 1.71523862241710E+01 -1.93338992588190E-15 2.14200019101393E-01 2.13769285157552E+01 3.90656079056588E-16 -8.70716166601844E-01 1.05550631203082E+01 2.15740437598200E+00 3.76074819701826E+00 9.80732386956434E+00 3.31391029923307E-16 2.85323534876269E+00 1.05550631203082E+01 -2.15740437598200E+00 3.76074819701826E+00 Reduced coordinates (xred) 1.63471951510791E-01 1.63471951510791E-01 4.06621363367600E-03 3.35640108542780E-01 3.35640108542780E-01 -1.85971792625336E-02 6.78120760039603E-01 1.64992218751590E-01 1.90459700935240E-02 8.33444865789416E-01 3.41502359855486E-01 -2.26191922266086E-02 1.64992218751590E-01 6.78120760039603E-01 1.90459700935240E-02 3.41502359855486E-01 8.33444865789415E-01 -2.26191922266087E-02 6.74966084213741E-01 6.74966084213741E-01 7.09011923722463E-03 8.41206672017655E-01 8.41206672017655E-01 -2.88211059405366E-02 2.68313390183059E-01 5.62394306091153E-01 1.24482496546442E-01 3.85929450418245E-01 3.85929450418245E-01 9.44434035041602E-02 5.62394306091153E-01 2.68313390183060E-01 1.24482496546442E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.43025E-04 1.12121E-04 (free atoms) 5.01603060856317E-05 -1.53798354477659E-21 -3.53550446089787E-05 -8.27697001956845E-05 5.61403261138770E-21 -6.39178804617966E-05 4.13314305954767E-05 -1.05605036677126E-04 -1.46977104659978E-04 4.72359227010636E-05 1.50097566817242E-06 6.12309846140470E-05 4.13314305954767E-05 1.05605036677126E-04 -1.46977104659978E-04 4.72359227010636E-05 -1.50097566817242E-06 6.12309846140470E-05 -2.30189460513969E-05 2.09535500848050E-21 7.71251785509618E-06 2.29079336551920E-05 -5.35930072241382E-22 1.63812956043390E-05 7.86745217567114E-06 -1.67870114176435E-05 2.94848086716452E-04 -1.60149204438165E-04 9.27177699966837E-21 -3.43024821729701E-04 7.86745217567114E-06 1.67870114176435E-05 2.94848086716452E-04 Reduced forces (fred) -6.37342351879519E-04 -6.37342351879519E-04 1.06811338105765E-03 1.05168089080284E-03 1.05168089080284E-03 1.93102693449154E-03 -1.29988985603794E-03 2.49566473349811E-04 4.44033415691304E-03 -5.89173521610738E-04 -6.11196109950130E-04 -1.84985296228389E-03 2.49566473349811E-04 -1.29988985603794E-03 4.44033415691304E-03 -6.11196109950130E-04 -5.89173521610738E-04 -1.84985296228389E-03 2.92481253785402E-04 2.92481253785402E-04 -2.33003341214344E-04 -2.91070718100787E-04 -2.91070718100787E-04 -4.94896307657654E-04 -2.23115754693852E-04 2.31863338333911E-05 -8.90767329766309E-03 2.03487336050152E-03 2.03487336050152E-03 1.03631435393907E-02 2.31863338333911E-05 -2.23115754693852E-04 -8.90767329766309E-03 Scale of Primitive Cell (acell) [bohr] 1.46721821055280E+01 1.46721821055280E+01 3.02110602000595E+01 Real space primitive translations (rprimd) [bohr] 1.27061097033873E+01 -7.33609105276400E+00 0.00000000000000E+00 1.27061097033873E+01 7.33609105276400E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110602000595E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213784649892E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718593139709E+01 1.46718593139709E+01 3.02110602000595E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.54751602122622E-06 0.00000000000000E+00 -3.36688510660575E-08 0.00000000000000E+00 9.82407519303552E-07 0.00000000000000E+00 -3.36688510660575E-08 0.00000000000000E+00 -3.96051137774720E-07 Total energy (etotal) [Ha]= -6.97162118472985E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.05132E-08 Relative = 7.24555E-10 --- Iteration: (126/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212203601 -6.972E+01 3.689E-08 1.771E-04 9.174E-04 9.095E-04 ETOT 2 -69.716211908226 2.954E-07 2.635E-09 2.393E-05 7.460E-04 3.754E-04 ETOT 3 -69.716211870621 3.760E-08 3.510E-09 3.235E-06 1.895E-04 4.146E-04 ETOT 4 -69.716211869770 8.512E-10 7.656E-10 1.669E-06 6.813E-05 3.961E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 6.813E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.63800649E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.07605964E-06 sigma(3 1)= -4.40740797E-08 sigma(3 3)= -3.06942958E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419268 2 1.90945 1.58132296 3 1.90945 1.51741220 4 1.90945 1.53034176 5 1.90945 1.51741220 6 1.90945 1.53034176 7 1.90945 1.50540867 8 1.90945 1.52839518 9 1.41465 4.63940852 10 1.50737 2.68879327 11 1.41465 4.63940852 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430982253759205 Compensation charge over fine fft grid = 0.431046002521849 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39958 0.00000 -0.00086 -0.00110 0.00000 0.00631 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00631 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87960 5.49120 0.00555 -0.00592 -0.00271 -0.03972 0.04243 0.01942 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30036 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01461 -0.03972 1.31040 -0.00296 -0.00585 -2.09338 0.01475 0.03003 -0.01553 0.04243 -0.00296 1.30036 -0.00134 0.01475 -2.04186 0.00767 -0.00709 0.01942 -0.00585 -0.00134 1.29685 0.03003 0.00767 -2.02438 Augmentation waves occupancies Rhoij: Atom # 1 1.46738 -0.01095 0.00000 0.10565 -0.04459 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00473 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27504 0.00000 0.00000 0.00906 0.00000 0.00000 0.10565 0.00473 0.00000 0.84718 0.00646 0.00000 0.00364 0.00006 -0.04459 -0.00052 0.00000 0.00646 1.11096 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02956 0.01304 0.01683 0.01051 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01304 0.02971 1.84483 -0.04743 -0.00093 0.05437 -0.00635 -0.00982 0.01683 -0.02819 -0.04743 1.82082 0.09499 -0.00624 0.03454 0.00152 0.01051 -0.01307 -0.00093 0.09499 1.76870 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15420875848578E+00 6.04840065240318E-17 1.22779975770540E-01 8.52944212935022E+00 -9.72381712673047E-17 -5.61851255156661E-01 1.07126857227350E+01 -3.76427710754504E+00 5.75568702326210E-01 1.49291006871279E+01 -3.60882331022790E+00 -6.82984731624774E-01 1.07126857227350E+01 3.76427710754504E+00 5.75568702326210E-01 1.49291006871279E+01 3.60882331022790E+00 -6.82984731624774E-01 1.71530058206007E+01 -1.76339843492848E-16 2.13718208029987E-01 2.13775428397729E+01 1.37823483219386E-16 -8.71697041746584E-01 1.05544019108025E+01 2.15744059351228E+00 3.76090764825814E+00 9.80709444063968E+00 -1.97374875869519E-16 2.85338302691252E+00 1.05544019108025E+01 -2.15744059351228E+00 3.76090764825814E+00 Reduced coordinates (xred) 1.63472916971297E-01 1.63472916971297E-01 4.06407457429106E-03 3.35643407947315E-01 3.35643407947315E-01 -1.85975391042843E-02 6.78115398949928E-01 1.64997735465874E-01 1.90515930158939E-02 8.33441061589612E-01 3.41513678996200E-01 -2.26071137822398E-02 1.64997735465874E-01 6.78115398949928E-01 1.90515930158939E-02 3.41513678996200E-01 8.33441061589612E-01 -2.26071137822398E-02 6.74990608161281E-01 6.74990608161281E-01 7.07417255840606E-03 8.41231023491066E-01 8.41231023491066E-01 -2.88535794343840E-02 2.68284958867777E-01 5.62370873592222E-01 1.24487800666353E-01 3.85920503380944E-01 3.85920503380944E-01 9.44483116046621E-02 5.62370873592222E-01 2.68284958867777E-01 1.24487800666353E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.96133E-04 1.30171E-04 (free atoms) 5.63829332433232E-05 -1.28955737080723E-21 -3.43932379989899E-05 -8.58682642626592E-05 -3.75078464858281E-21 -6.80825707733667E-05 4.34560847851000E-05 -1.33039048153568E-04 -1.70815175936778E-04 4.59554137041119E-05 4.58290325339740E-06 6.62023147557956E-05 4.34560847851000E-05 1.33039048153568E-04 -1.70815175936778E-04 4.59554137041119E-05 -4.58290325339741E-06 6.62023147557956E-05 -3.24194203537175E-05 -1.16991309671247E-21 1.48137244855578E-05 2.41303680882235E-05 -1.22584782027517E-21 3.32972974853980E-05 4.10932473398947E-05 -2.76113155144993E-05 3.29861716054805E-04 -2.23235108373383E-04 -8.30337016233138E-22 -3.96132922946243E-04 4.10932473398947E-05 2.76113155144993E-05 3.29861716054805E-04 Reduced forces (fred) -7.16407584351291E-04 -7.16407584351291E-04 1.03905596489283E-03 1.09105135604371E-03 1.09105135604371E-03 2.05684621114715E-03 -1.52814402964138E-03 4.23828701032784E-04 5.16050647678302E-03 -5.50293816573604E-04 -6.17534993522071E-04 -2.00004169536878E-03 4.23828701032784E-04 -1.52814402964138E-03 5.16050647678302E-03 -6.17534993522071E-04 -5.50293816573604E-04 -2.00004169536878E-03 4.11924624805259E-04 4.11924624805259E-04 -4.47538227992660E-04 -3.06603039557876E-04 -3.06603039557876E-04 -1.00594644703211E-03 -7.24694280888222E-04 -3.19576116782523E-04 -9.96547006323146E-03 2.83644917943521E-03 2.83644917943521E-03 1.19675930626192E-02 -3.19576116782523E-04 -7.24694280888222E-04 -9.96547006323146E-03 Scale of Primitive Cell (acell) [bohr] 1.46721790163516E+01 1.46721790163516E+01 3.02110538392268E+01 Real space primitive translations (rprimd) [bohr] 1.27061070281605E+01 -7.33608950817578E+00 0.00000000000000E+00 1.27061070281605E+01 7.33608950817578E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110538392268E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213428901913E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718562248625E+01 1.46718562248625E+01 3.02110538392268E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.63800648946070E-06 0.00000000000000E+00 -4.40740796899192E-08 0.00000000000000E+00 1.07605964272698E-06 0.00000000000000E+00 -4.40740796899192E-08 0.00000000000000E+00 -3.06942957616768E-07 Total energy (etotal) [Ha]= -6.97162118697700E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.24715E-08 Relative =-3.22329E-10 --- Iteration: (127/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212073184 -6.972E+01 5.449E-09 6.351E-05 4.499E-04 2.834E-04 ETOT 2 -69.716212016680 5.650E-08 1.028E-09 2.152E-05 4.516E-04 3.479E-04 ETOT 3 -69.716211988028 2.865E-08 1.963E-09 1.047E-06 7.111E-05 3.317E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 7.111E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.44080882E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.50017451E-07 sigma(3 1)= -4.16475891E-08 sigma(3 3)= -5.48915023E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420002 2 1.90945 1.58145366 3 1.90945 1.51751885 4 1.90945 1.53020151 5 1.90945 1.51751885 6 1.90945 1.53020151 7 1.90945 1.50455229 8 1.90945 1.52832790 9 1.41465 4.63925085 10 1.50737 2.68897042 11 1.41465 4.63925085 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431039104338514 Compensation charge over fine fft grid = 0.431030728099282 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39954 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01460 -0.01554 -0.00709 -1.87958 5.49115 0.00555 -0.00593 -0.00271 -0.03971 0.04245 0.01942 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29681 0.01460 -0.03971 1.31036 -0.00296 -0.00585 -2.09316 0.01474 0.03003 -0.01554 0.04245 -0.00296 1.30033 -0.00134 0.01474 -2.04168 0.00766 -0.00709 0.01942 -0.00585 -0.00134 1.29681 0.03003 0.00766 -2.02416 Augmentation waves occupancies Rhoij: Atom # 1 1.46741 -0.01095 0.00000 0.10569 -0.04461 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00473 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27504 0.00000 0.00000 0.00906 0.00000 0.00000 0.10569 0.00473 0.00000 0.84719 0.00643 0.00000 0.00364 0.00006 -0.04461 -0.00052 0.00000 0.00643 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01304 0.01682 0.01052 0.01111 -0.00914 -0.00411 0.02957 0.00249 0.02970 -0.02820 -0.01308 0.00145 -0.00129 -0.00059 0.01304 0.02970 1.84481 -0.04738 -0.00092 0.05437 -0.00635 -0.00982 0.01682 -0.02820 -0.04738 1.82087 0.09498 -0.00624 0.03455 0.00153 0.01052 -0.01308 -0.00092 0.09498 1.76869 -0.00989 0.00154 0.02758 0.01111 0.00145 0.05437 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03455 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15443437576626E+00 2.17471794959131E-15 1.22509791757284E-01 8.52960229087991E+00 -2.12836572219986E-17 -5.62304467441129E-01 1.07127473165764E+01 -3.76434789688357E+00 5.75876913247274E-01 1.49291368301935E+01 -3.60887156487755E+00 -6.82907905336281E-01 1.07127473165764E+01 3.76434789688357E+00 5.75876913247273E-01 1.49291368301935E+01 3.60887156487753E+00 -6.82907905336282E-01 1.71528301022044E+01 -6.68345647258283E-15 2.14004762703516E-01 2.13774455654470E+01 -1.23954436721807E-16 -8.71041279937618E-01 1.05544361892362E+01 2.15736566768791E+00 3.76063745776439E+00 9.80693736553217E+00 3.78608305691994E-15 2.85294934121277E+00 1.05544361892362E+01 -2.15736566768791E+00 3.76063745776439E+00 Reduced coordinates (xred) 1.63481526006574E-01 1.63481526006575E-01 4.05512467811820E-03 3.35649157650980E-01 3.35649157650980E-01 -1.86125099865829E-02 6.78121530557596E-01 1.64995062763838E-01 1.90617635453512E-02 8.33444399973372E-01 3.41511249921004E-01 -2.26045335649386E-02 1.64995062763838E-01 6.78121530557595E-01 1.90617635453512E-02 3.41511249921004E-01 8.33444399973371E-01 -2.26045335649387E-02 6.74982581695655E-01 6.74982581695654E-01 7.08364598474850E-03 8.41225810076047E-01 8.41225810076047E-01 -2.88318259240262E-02 2.68290972529380E-01 5.62366189572067E-01 1.24478652209687E-01 3.85913686667005E-01 3.85913686667005E-01 9.44338008662491E-02 5.62366189572067E-01 2.68290972529380E-01 1.24478652209687E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.31655E-04 1.08524E-04 (free atoms) 5.27117864216778E-05 2.98467853313749E-21 -2.53380439330147E-05 -7.34953738449539E-05 3.51012450088332E-21 -5.72962113534628E-05 4.64502688306919E-05 -1.23124355732971E-04 -1.39732728743317E-04 4.61775065944023E-05 2.49115554699075E-06 6.73535320148869E-05 4.64502688306919E-05 1.23124355732971E-04 -1.39732728743317E-04 4.61775065944023E-05 -2.49115554699074E-06 6.73535320148869E-05 -1.68235570170105E-05 1.12759890456935E-21 1.34875432159988E-05 2.32584818875050E-05 3.43084687461971E-21 2.45756686562484E-05 1.06567687732489E-05 -5.01120511416769E-05 2.60491990452172E-04 -1.92220425843904E-04 -3.25726654676747E-21 -3.31654544033252E-04 1.06567687732489E-05 5.01120511416769E-05 2.60491990452172E-04 Reduced forces (fred) -6.69762703063650E-04 -6.69762703063650E-04 7.65490270255028E-04 9.33841624248693E-04 9.33841624248693E-04 1.73098177702674E-03 -1.49345584136549E-03 3.13049722657927E-04 4.22147994422819E-03 -5.68461937305641E-04 -6.05012677650197E-04 -2.03482453345688E-03 3.13049722657927E-04 -1.49345584136549E-03 4.22147994422819E-03 -6.05012677650197E-04 -5.68461937305641E-04 -2.03482453345688E-03 2.13762268133347E-04 2.13762268133347E-04 -4.07473565393843E-04 -2.95525246925154E-04 -2.95525246925154E-04 -7.42458071787363E-04 -5.03033365750713E-04 2.32220830489711E-04 -7.86975051024698E-03 2.44237732653117E-03 2.44237732653117E-03 1.00196497888508E-02 2.32220830489711E-04 -5.03033365750713E-04 -7.86975051024698E-03 Scale of Primitive Cell (acell) [bohr] 1.46722031824583E+01 1.46722031824583E+01 3.02111035989490E+01 Real space primitive translations (rprimd) [bohr] 1.27061279560089E+01 -7.33610159122914E+00 0.00000000000000E+00 1.27061279560089E+01 7.33610159122914E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111035989490E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216211862418E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718803904375E+01 1.46718803904375E+01 3.02111035989490E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.44080881668418E-06 0.00000000000000E+00 -4.16475891437969E-08 0.00000000000000E+00 8.50017450687603E-07 0.00000000000000E+00 -4.16475891437969E-08 0.00000000000000E+00 -5.48915022883115E-07 Total energy (etotal) [Ha]= -6.97162119880282E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.18258E-07 Relative =-1.69628E-09 --- Iteration: (128/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212577222 -6.972E+01 1.494E-06 4.122E-04 8.592E-04 1.120E-03 ETOT 2 -69.716212133539 4.437E-07 4.935E-08 1.726E-04 9.916E-04 3.882E-04 ETOT 3 -69.716211841894 2.916E-07 1.861E-08 4.709E-06 2.951E-04 4.732E-04 ETOT 4 -69.716211872716 -3.082E-08 1.143E-09 6.318E-06 1.171E-04 4.486E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.171E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.85448649E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.30427574E-06 sigma(3 1)= -5.11072608E-08 sigma(3 3)= -7.60355962E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418541 2 1.90945 1.58129565 3 1.90945 1.51738909 4 1.90945 1.53049995 5 1.90945 1.51738909 6 1.90945 1.53049995 7 1.90945 1.50512577 8 1.90945 1.52796419 9 1.41465 4.63950504 10 1.50737 2.68878691 11 1.41465 4.63950504 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430959512938230 Compensation charge over fine fft grid = 0.431073179858744 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39960 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87961 5.49124 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37257 0.00057 0.00109 1.31044 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37070 0.00022 -0.00296 1.30041 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29690 0.01461 -0.03973 1.31044 -0.00296 -0.00585 -2.09363 0.01476 0.03002 -0.01553 0.04242 -0.00296 1.30041 -0.00134 0.01476 -2.04210 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29690 0.03002 0.00767 -2.02462 Augmentation waves occupancies Rhoij: Atom # 1 1.46737 -0.01095 0.00000 0.10559 -0.04457 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27503 0.00000 0.00000 0.00906 0.00000 0.00000 0.10559 0.00472 0.00000 0.84718 0.00646 0.00000 0.00364 0.00006 -0.04457 -0.00051 0.00000 0.00646 1.11095 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01304 0.01682 0.01050 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01304 0.02971 1.84487 -0.04745 -0.00094 0.05437 -0.00635 -0.00981 0.01682 -0.02819 -0.04745 1.82085 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01307 -0.00094 0.09500 1.76872 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15421995600224E+00 -1.52500280488512E-15 1.22841858456672E-01 8.52949837447541E+00 4.99936318872636E-17 -5.61713547135442E-01 1.07126773021524E+01 -3.76427275459436E+00 5.75442186180456E-01 1.49291312168056E+01 -3.60879388038185E+00 -6.82920403259154E-01 1.07126773021524E+01 3.76427275459436E+00 5.75442186180456E-01 1.49291312168056E+01 3.60879388038186E+00 -6.82920403259154E-01 1.71531733603773E+01 4.25204792280498E-15 2.13646107545655E-01 2.13776522749882E+01 1.92731819088132E-16 -8.72036025298813E-01 1.05541725613527E+01 2.15749522573917E+00 3.76098962094916E+00 9.80708589064267E+00 -4.72067659290575E-16 2.85354960992425E+00 1.05541725613527E+01 -2.15749522573917E+00 3.76098962094916E+00 Reduced coordinates (xred) 1.63473453932104E-01 1.63473453932104E-01 4.06612531605634E-03 3.35645819034964E-01 3.35645819034964E-01 -1.85929918602202E-02 6.78115170484303E-01 1.64997798010597E-01 1.90474164959043E-02 8.33440748240321E-01 3.41517087437407E-01 -2.26049978031135E-02 1.64997798010598E-01 6.78115170484303E-01 1.90474164959043E-02 3.41517087437407E-01 8.33440748240322E-01 -2.26049978031134E-02 6.74997598782783E-01 6.74997598782784E-01 7.07179016568434E-03 8.41235825585627E-01 8.41235825585627E-01 -2.88648169567648E-02 2.68272368254311E-01 5.62365903321523E-01 1.24490587355941E-01 3.85920394329573E-01 3.85920394329573E-01 9.44538812364855E-02 5.62365903321523E-01 2.68272368254311E-01 1.24490587355941E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.48550E-04 1.50163E-04 (free atoms) 6.08452346520717E-05 3.77679975707512E-21 -3.64893885802587E-05 -9.52862101662537E-05 1.89343553130548E-21 -8.08149802474204E-05 4.36442267452911E-05 -1.45992456323194E-04 -1.98892457844309E-04 5.10308775074685E-05 5.14633640364297E-06 6.80656857156042E-05 4.36442267452911E-05 1.45992456323194E-04 -1.98892457844309E-04 5.10308775074685E-05 -5.14633640364297E-06 6.80656857156042E-05 -3.78039310935053E-05 4.79088724024514E-21 1.44818135422841E-05 2.60578660817993E-05 2.79800567536391E-21 3.55840951521342E-05 5.94456564583125E-05 -1.81852220811853E-05 3.88721096925230E-04 -2.62054480896256E-04 -2.35517279722749E-20 -4.48550189459790E-04 5.94456564583125E-05 1.81852220811853E-05 3.88721096925230E-04 Reduced forces (fred) -7.73105608095417E-04 -7.73105608095417E-04 1.10238223338726E-03 1.21071607127381E-03 1.21071607127381E-03 2.44150428063069E-03 -1.62556098544136E-03 5.16465206594733E-04 6.00874721153618E-03 -6.10649447033403E-04 -6.86157371533476E-04 -2.05633488407634E-03 5.16465206594733E-04 -1.62556098544136E-03 6.00874721153618E-03 -6.86157371533476E-04 -6.10649447033403E-04 -2.05633488407634E-03 4.80340511521826E-04 4.80340511521826E-04 -4.37510590815379E-04 -3.31093840265968E-04 -3.31093840265968E-04 -1.07503238100561E-03 -8.88730766553506E-04 -6.21914089946201E-04 -1.17436670677736E-02 3.32969031947896E-03 3.32969031947896E-03 1.35511659384306E-02 -6.21914089946201E-04 -8.88730766553506E-04 -1.17436670677736E-02 Scale of Primitive Cell (acell) [bohr] 1.46721703708726E+01 1.46721703708726E+01 3.02110360375745E+01 Real space primitive translations (rprimd) [bohr] 1.27060995411757E+01 -7.33608518543632E+00 0.00000000000000E+00 1.27060995411757E+01 7.33608518543632E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110360375745E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212433293771E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718475795737E+01 1.46718475795737E+01 3.02110360375745E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.85448649327948E-06 0.00000000000000E+00 -5.11072608334922E-08 0.00000000000000E+00 1.30427574328126E-06 0.00000000000000E+00 -5.11072608334922E-08 0.00000000000000E+00 -7.60355961639057E-08 Total energy (etotal) [Ha]= -6.97162118727156E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.15313E-07 Relative = 1.65403E-09 --- Iteration: (129/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212814040 -6.972E+01 6.018E-08 5.172E-04 1.076E-03 1.060E-03 ETOT 2 -69.716212022242 7.918E-07 6.716E-09 9.724E-05 9.805E-04 3.669E-04 ETOT 3 -69.716211911620 1.106E-07 8.960E-09 1.104E-05 2.332E-04 2.219E-04 ETOT 4 -69.716211881335 3.029E-08 2.646E-09 3.576E-06 9.802E-05 2.818E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 9.802E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.24977151E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.12296717E-07 sigma(3 1)= -3.11549189E-08 sigma(3 3)= -7.93489317E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51385255 2 1.90945 1.58156892 3 1.90945 1.51743676 4 1.90945 1.53024057 5 1.90945 1.51743676 6 1.90945 1.53024057 7 1.90945 1.50413173 8 1.90945 1.52791548 9 1.41465 4.63959630 10 1.50737 2.68901124 11 1.41465 4.63959630 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431072027172468 Compensation charge over fine fft grid = 0.430965482841825 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39953 0.00000 -0.00086 -0.00110 0.00000 0.00629 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00629 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01420 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00100 0.01459 -0.01554 -0.00710 -1.87959 5.49115 0.00554 -0.00593 -0.00271 -0.03969 0.04245 0.01944 -0.00205 0.00554 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00133 0.00100 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00133 1.29682 0.01459 -0.03969 1.31036 -0.00296 -0.00585 -2.09317 0.01475 0.03004 -0.01554 0.04245 -0.00296 1.30033 -0.00133 0.01475 -2.04170 0.00765 -0.00710 0.01944 -0.00585 -0.00133 1.29682 0.03004 0.00765 -2.02419 Augmentation waves occupancies Rhoij: Atom # 1 1.46745 -0.01095 0.00000 0.10571 -0.04459 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00473 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27504 0.00000 0.00000 0.00906 0.00000 0.00000 0.10571 0.00473 0.00000 0.84720 0.00640 0.00000 0.00364 0.00006 -0.04459 -0.00052 0.00000 0.00640 1.11100 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01302 0.01683 0.01054 0.01110 -0.00915 -0.00411 0.02958 0.00249 0.02967 -0.02820 -0.01309 0.00144 -0.00129 -0.00059 0.01302 0.02967 1.84477 -0.04733 -0.00091 0.05437 -0.00634 -0.00982 0.01683 -0.02820 -0.04733 1.82086 0.09496 -0.00623 0.03456 0.00153 0.01054 -0.01309 -0.00091 0.09496 1.76869 -0.00989 0.00154 0.02758 0.01110 0.00144 0.05437 -0.00623 -0.00989 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00634 0.03456 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15457067099321E+00 1.09968531453237E-16 1.22263972894402E-01 8.52964172892240E+00 8.50934264956964E-18 -5.62756008720596E-01 1.07128002596870E+01 -3.76440530212285E+00 5.76203231872987E-01 1.49291212463577E+01 -3.60894620403626E+00 -6.82958425799979E-01 1.07128002596870E+01 3.76440530212285E+00 5.76203231872987E-01 1.49291212463577E+01 3.60894620403626E+00 -6.82958425799979E-01 1.71524718697679E+01 -1.44432655654969E-16 2.14315351640403E-01 2.13772018751436E+01 2.61716074505343E-16 -8.70145411335263E-01 1.05547603632528E+01 2.15725625460705E+00 3.76035683539662E+00 9.80687319937749E+00 5.15421285138765E-17 2.85246570119934E+00 1.05547603632528E+01 -2.15725625460705E+00 3.76035683539662E+00 Reduced coordinates (xred) 1.63486604206340E-01 1.63486604206340E-01 4.04698091322387E-03 3.35650124113751E-01 3.35650124113751E-01 -1.86274236979141E-02 6.78126343602335E-01 1.64992945822737E-01 1.90725315587603E-02 8.33447420081373E-01 3.41504953887154E-01 -2.26061663816954E-02 1.64992945822737E-01 6.78126343602335E-01 1.90725315587603E-02 3.41504953887154E-01 8.33447420081373E-01 -2.26061663816954E-02 6.74967307527530E-01 6.74967307527530E-01 7.09391423300697E-03 8.41214753284032E-01 8.41214753284032E-01 -2.88021220645644E-02 2.68310718289883E-01 5.62370508074888E-01 1.24469146384641E-01 3.85910488523499E-01 3.85910488523499E-01 9.44176274915410E-02 5.62370508074888E-01 2.68310718289883E-01 1.24469146384641E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.81825E-04 9.59461E-05 (free atoms) 4.44835243724129E-05 2.96398712329389E-22 -2.11895385516710E-05 -5.42149329981477E-05 4.85054988645839E-21 -4.29574516694137E-05 4.79195229602990E-05 -1.00794876290578E-04 -1.43771447967574E-04 4.14140354333625E-05 1.19633525209336E-06 6.10663725143308E-05 4.79195229602990E-05 1.00794876290578E-04 -1.43771447967574E-04 4.14140354333625E-05 -1.19633525209336E-06 6.10663725143308E-05 -2.21451098114873E-06 -8.51376376074930E-22 9.22151515222421E-06 1.87571456410972E-05 -2.04253912069764E-22 1.12297741248059E-05 -2.75131116763472E-05 -1.41236920570348E-05 2.45465607025212E-04 -1.30452119468842E-04 5.50245224189428E-21 -2.81825362199882E-04 -2.75131116763472E-05 1.41236920570348E-05 2.45465607025212E-04 Reduced forces (fred) -5.65214338499519E-04 -5.65214338499519E-04 6.40160461014525E-04 6.88863077367753E-04 6.88863077367753E-04 1.29779428644200E-03 -1.34831539450074E-03 1.30570089768770E-04 4.34350168538192E-03 -5.17436498996160E-04 -5.34989403506308E-04 -1.84488572443103E-03 1.30570089768770E-04 -1.34831539450074E-03 4.34350168538192E-03 -5.34989403506308E-04 -5.17436498996160E-04 -1.84488572443103E-03 2.81379089667217E-05 2.81379089667217E-05 -2.78592635545372E-04 -2.38331108320337E-04 -2.38331108320337E-04 -3.39264461247922E-04 2.45972706698098E-04 4.53198747704647E-04 -7.41579981901390E-03 1.65754421331707E-03 1.65754421331707E-03 8.51427006546279E-03 4.53198747704647E-04 2.45972706698098E-04 -7.41579981901390E-03 Scale of Primitive Cell (acell) [bohr] 1.46722287748643E+01 1.46722287748643E+01 3.02111562955222E+01 Real space primitive translations (rprimd) [bohr] 1.27061501190325E+01 -7.33611438743214E+00 0.00000000000000E+00 1.27061501190325E+01 7.33611438743214E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111562955222E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63219159085053E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719059822805E+01 1.46719059822805E+01 3.02111562955222E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.24977151217238E-06 0.00000000000000E+00 -3.11549189325714E-08 0.00000000000000E+00 6.12296717314253E-07 0.00000000000000E+00 -3.11549189325714E-08 0.00000000000000E+00 -7.93489317445263E-07 Total energy (etotal) [Ha]= -6.97162118813345E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.61894E-09 Relative =-1.23629E-10 --- Iteration: (130/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716217334534 -6.972E+01 3.178E-04 3.129E-03 2.101E-03 2.347E-03 ETOT 2 -69.716213749354 3.585E-06 8.989E-04 1.300E-03 2.596E-03 3.691E-04 ETOT 3 -69.716211530000 2.219E-06 4.208E-06 3.437E-05 8.342E-04 6.041E-04 ETOT 4 -69.716211779293 -2.493E-07 5.082E-06 4.552E-05 3.181E-04 5.426E-04 ETOT 5 -69.716211696467 8.283E-08 4.403E-06 1.052E-05 1.018E-04 5.042E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.018E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.10647171E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.59878933E-06 sigma(3 1)= -6.78091934E-08 sigma(3 3)= 2.01888409E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51417008 2 1.90945 1.58180979 3 1.90945 1.51706363 4 1.90945 1.53065298 5 1.90945 1.51706363 6 1.90945 1.53065298 7 1.90945 1.50453898 8 1.90945 1.52894260 9 1.41465 4.63967389 10 1.50737 2.68875893 11 1.41465 4.63967389 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430915874520460 Compensation charge over fine fft grid = 0.431103181320129 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09574 33.39976 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85883 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13704 -0.00002 0.00000 8.87282 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86362 Atom # 11 0.65178 -1.87961 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00709 -1.87961 5.49123 0.00555 -0.00592 -0.00271 -0.03975 0.04241 0.01940 -0.00206 0.00555 -0.37257 0.00057 0.00109 1.31044 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30039 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29689 0.01462 -0.03975 1.31044 -0.00296 -0.00585 -2.09358 0.01476 0.03002 -0.01552 0.04241 -0.00296 1.30039 -0.00134 0.01476 -2.04202 0.00768 -0.00709 0.01940 -0.00585 -0.00134 1.29689 0.03002 0.00768 -2.02456 Augmentation waves occupancies Rhoij: Atom # 1 1.46735 -0.01096 0.00000 0.10552 -0.04454 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10552 0.00471 0.00000 0.84714 0.00647 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00647 1.11095 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01305 0.01682 0.01048 0.01113 -0.00914 -0.00411 0.02956 0.00249 0.02973 -0.02818 -0.01307 0.00145 -0.00129 -0.00059 0.01305 0.02973 1.84490 -0.04750 -0.00096 0.05438 -0.00635 -0.00981 0.01682 -0.02818 -0.04750 1.82085 0.09502 -0.00624 0.03452 0.00152 0.01048 -0.01307 -0.00096 0.09502 1.76872 -0.00988 0.00153 0.02756 0.01113 0.00145 0.05438 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03452 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15416063968195E+00 -1.56171196774717E-15 1.23104146885395E-01 8.52953569958003E+00 -8.30589226768157E-17 -5.61289176855386E-01 1.07126335975456E+01 -3.76427496917523E+00 5.75054130519466E-01 1.49291433654987E+01 -3.60875129842908E+00 -6.82945920760931E-01 1.07126335975456E+01 3.76427496917522E+00 5.75054130519464E-01 1.49291433654987E+01 3.60875129842908E+00 -6.82945920760932E-01 1.71534110647761E+01 8.56244011551331E-15 2.13530872423025E-01 2.13777650675298E+01 -3.78040731187330E-16 -8.72691831814948E-01 1.05538978276286E+01 2.15760156816353E+00 3.76121086191400E+00 9.80715046606676E+00 3.11613051466859E-15 2.85400374587775E+00 1.05538978276286E+01 -2.15760156816353E+00 3.76121086191400E+00 Reduced coordinates (xred) 1.63471388715540E-01 1.63471388715540E-01 4.07481389480242E-03 3.35647840044980E-01 3.35647840044980E-01 -1.85789755643389E-02 6.78114717259262E-01 1.64996198704545E-01 1.90346029812116E-02 8.33439695292826E-01 3.41521029614675E-01 -2.26058796370688E-02 1.64996198704545E-01 6.78114717259262E-01 1.90346029812115E-02 3.41521029614675E-01 8.33439695292826E-01 -2.26058796370689E-02 6.75008063285233E-01 6.75008063285234E-01 7.06798745560258E-03 8.41241648154273E-01 8.41241648154273E-01 -2.88865719972105E-02 2.68254750603201E-01 5.62363265351256E-01 1.24498115369558E-01 3.85923570387718E-01 3.85923570387719E-01 9.44690687824470E-02 5.62363265351256E-01 2.68254750603201E-01 1.24498115369559E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.04244E-04 1.61196E-04 (free atoms) 6.73236744488191E-05 3.01504216271341E-21 -4.45423484256788E-05 -1.19053576499451E-04 -1.19008372661559E-20 -9.75477855458133E-05 4.50845641587209E-05 -1.46743895842242E-04 -1.84109183335447E-04 6.13344185942687E-05 5.58405303744964E-06 7.26592681828639E-05 4.50845641587209E-05 1.46743895842242E-04 -1.84109183335447E-04 6.13344185942687E-05 -5.58405303744964E-06 7.26592681828639E-05 -5.05112834033025E-05 7.64942198271076E-22 1.26303711038605E-05 2.82550192159038E-05 1.20398483672735E-21 4.00653424900280E-05 7.82543304436405E-05 -3.14286386928455E-05 4.08268898725432E-04 -2.95360460155229E-04 -9.75117070801659E-21 -5.04243546768094E-04 7.82543304436405E-05 3.14286386928455E-05 4.08268898725432E-04 Reduced forces (fred) -8.55419901646249E-04 -8.55419901646249E-04 1.34566827952791E-03 1.51270410496112E-03 1.51270410496112E-03 2.94701481593899E-03 -1.64937196668626E-03 5.03675931698273E-04 5.56212002152699E-03 -7.38354924418994E-04 -8.20284967149179E-04 -2.19510815803829E-03 5.03675931698273E-04 -1.64937196668626E-03 5.56212002152699E-03 -8.20284967149179E-04 -7.38354924418994E-04 -2.19510815803829E-03 6.41800338953970E-04 6.41800338953970E-04 -3.81575968799448E-04 -3.59010496033692E-04 -3.59010496033692E-04 -1.21041351439320E-03 -1.22486846764518E-03 -7.63742884885242E-04 -1.23342061195830E-02 3.75287323285143E-03 3.75287323285143E-03 1.52336948999144E-02 -7.63742884885242E-04 -1.22486846764518E-03 -1.23342061195830E-02 Scale of Primitive Cell (acell) [bohr] 1.46721462315487E+01 1.46721462315487E+01 3.02109863330001E+01 Real space primitive translations (rprimd) [bohr] 1.27060786365212E+01 -7.33607311577436E+00 0.00000000000000E+00 1.27060786365212E+01 7.33607311577436E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109863330001E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63209653429992E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718234407809E+01 1.46718234407809E+01 3.02109863330001E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.10647170687330E-06 0.00000000000000E+00 -6.78091934300829E-08 0.00000000000000E+00 1.59878933367509E-06 0.00000000000000E+00 -6.78091934300829E-08 0.00000000000000E+00 2.01888409300384E-07 Total energy (etotal) [Ha]= -6.97162116964671E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.84867E-07 Relative = 2.65171E-09 --- Iteration: (131/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212265124 -6.972E+01 1.625E-08 1.491E-04 5.898E-04 3.791E-04 ETOT 2 -69.716212010952 2.542E-07 4.226E-09 9.237E-05 6.429E-04 4.750E-04 ETOT 3 -69.716211864033 1.469E-07 4.562E-09 4.489E-06 1.800E-04 4.291E-04 ETOT 4 -69.716211868822 -4.789E-09 4.030E-10 1.622E-06 6.031E-05 4.474E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 6.031E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.29392684E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.99159979E-07 sigma(3 1)= -6.71495129E-08 sigma(3 3)= -6.83317284E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418953 2 1.90945 1.58129256 3 1.90945 1.51739314 4 1.90945 1.53052221 5 1.90945 1.51739314 6 1.90945 1.53052221 7 1.90945 1.50540427 8 1.90945 1.52799976 9 1.41465 4.63925699 10 1.50737 2.68880713 11 1.41465 4.63925699 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431030116930670 Compensation charge over fine fft grid = 0.430963722030413 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39960 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87957 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87957 5.49110 0.00555 -0.00592 -0.00271 -0.03974 0.04242 0.01941 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31032 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00296 1.30028 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29677 0.01461 -0.03974 1.31032 -0.00296 -0.00585 -2.09296 0.01476 0.03002 -0.01553 0.04242 -0.00296 1.30028 -0.00134 0.01476 -2.04141 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29677 0.03002 0.00768 -2.02394 Augmentation waves occupancies Rhoij: Atom # 1 1.46746 -0.01095 0.00000 0.10557 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10557 0.00471 0.00000 0.84709 0.00645 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00645 1.11101 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02958 0.01305 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02958 0.00249 0.02971 -0.02818 -0.01307 0.00145 -0.00129 -0.00059 0.01305 0.02971 1.84482 -0.04749 -0.00096 0.05438 -0.00635 -0.00981 0.01684 -0.02818 -0.04749 1.82077 0.09501 -0.00624 0.03454 0.00152 0.01050 -0.01307 -0.00096 0.09501 1.76862 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05438 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15432071750247E+00 -1.01321918625399E-16 1.22934771892937E-01 8.52965064373005E+00 5.03542478961543E-17 -5.61664204742900E-01 1.07126920402807E+01 -3.76432974993310E+00 5.75308461521985E-01 1.49291350368054E+01 -3.60882823031401E+00 -6.83028660255636E-01 1.07126920402807E+01 3.76432974993309E+00 5.75308461521982E-01 1.49291350368054E+01 3.60882823031401E+00 -6.83028660255637E-01 1.71531322852615E+01 9.35683481702854E-15 2.13750716745714E-01 2.13775769443032E+01 -4.38645798093178E-17 -8.72005064796768E-01 1.05540563071657E+01 2.15753048309403E+00 3.76103429790951E+00 9.80709404182081E+00 5.78455546480968E-15 2.85366295523927E+00 1.05540563071657E+01 -2.15753048309403E+00 3.76103429790951E+00 Reduced coordinates (xred) 1.63477481037927E-01 1.63477481037927E-01 4.06920233984914E-03 3.35651938353190E-01 3.35651938353190E-01 -1.85913656564130E-02 6.78119892308091E-01 1.64994555982741E-01 1.90429973693616E-02 8.33443555925536E-01 3.41515026164506E-01 -2.26085897399053E-02 1.64994555982741E-01 6.78119892308089E-01 1.90429973693615E-02 3.41515026164506E-01 8.33443555925536E-01 -2.26085897399053E-02 6.74996238516392E-01 6.74996238516393E-01 7.07525546542347E-03 8.41233180391075E-01 8.41233180391075E-01 -2.88638030997572E-02 2.68265492283795E-01 5.62363944947113E-01 1.24492113416330E-01 3.85920861503147E-01 3.85920861503148E-01 9.44576688580296E-02 5.62363944947113E-01 2.68265492283795E-01 1.24492113416330E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.47371E-04 1.23481E-04 (free atoms) 6.55082924674634E-05 -4.49635018069927E-21 -4.56871218503507E-05 -1.05308367050401E-04 -8.35863630915633E-22 -6.94458680850536E-05 3.52724300980619E-05 -8.58806733206507E-05 -9.18616839970523E-05 5.81790325301913E-05 3.76347301269974E-06 6.87844569137841E-05 3.52724300980619E-05 8.58806733206507E-05 -9.18616839970523E-05 5.81790325301913E-05 -3.76347301269974E-06 6.87844569137841E-05 -3.96817213148009E-05 -9.29482648677528E-22 5.98538266975040E-06 2.53517782543173E-05 -1.26269835058465E-21 3.03444215293164E-05 5.32637969697979E-05 1.53613612596758E-05 2.86164081317360E-04 -2.39300501552681E-04 -4.49954067502868E-21 -4.47370522731846E-04 5.32637969697979E-05 -1.53613612596758E-05 2.86164081317360E-04 Reduced forces (fred) -8.32354569075655E-04 -8.32354569075655E-04 1.38025476101685E-03 1.33805808661298E-03 1.33805808661298E-03 2.09803082740279E-03 -1.07820253408700E-03 1.81852858384326E-04 2.77523559280598E-03 -7.11619149941281E-04 -7.66837446220431E-04 -2.07804891825289E-03 1.81852858384326E-04 -1.07820253408700E-03 2.77523559280598E-03 -7.66837446220431E-04 -7.11619149941281E-04 -2.07804891825289E-03 5.04199709701887E-04 5.04199709701887E-04 -1.80824542931179E-04 -3.22122095834731E-04 -3.22122095834731E-04 -9.16736064559509E-04 -5.64082637465731E-04 -7.89467061487245E-04 -8.64531009337958E-03 3.04057483941288E-03 3.04057483941288E-03 1.35155218567240E-02 -7.89467061487245E-04 -5.64082637465731E-04 -8.64531009337958E-03 Scale of Primitive Cell (acell) [bohr] 1.46721648043756E+01 1.46721648043756E+01 3.02110245757636E+01 Real space primitive translations (rprimd) [bohr] 1.27060947205893E+01 -7.33608240218780E+00 0.00000000000000E+00 1.27060947205893E+01 7.33608240218780E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110245757636E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63211792259949E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718420131992E+01 1.46718420131992E+01 3.02110245757636E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.29392684069506E-06 0.00000000000000E+00 -6.71495129335326E-08 0.00000000000000E+00 6.99159978693136E-07 0.00000000000000E+00 -6.71495129335326E-08 0.00000000000000E+00 -6.83317283951289E-07 Total energy (etotal) [Ha]= -6.97162118688223E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.72355E-07 Relative =-2.47224E-09 --- Iteration: (132/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212303642 -6.972E+01 4.332E-05 2.741E-04 6.354E-04 9.216E-04 ETOT 2 -69.716211923962 3.797E-07 8.914E-05 1.287E-04 7.569E-04 4.956E-04 ETOT 3 -69.716211703832 2.201E-07 4.262E-06 4.045E-06 2.511E-04 5.626E-04 ETOT 4 -69.716211722382 -1.855E-08 5.106E-06 3.540E-06 8.310E-05 5.441E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 8.310E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.78719227E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.23179618E-06 sigma(3 1)= -7.47763973E-08 sigma(3 3)= -1.30374758E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51416764 2 1.90945 1.58181316 3 1.90945 1.51666599 4 1.90945 1.53080445 5 1.90945 1.51666599 6 1.90945 1.53080445 7 1.90945 1.50467409 8 1.90945 1.52895840 9 1.41465 4.63955397 10 1.50737 2.68881074 11 1.41465 4.63955397 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430971760200563 Compensation charge over fine fft grid = 0.431056535053373 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39956 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87960 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00709 -1.87960 5.49120 0.00555 -0.00592 -0.00271 -0.03976 0.04241 0.01941 -0.00206 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30036 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01462 -0.03976 1.31040 -0.00297 -0.00585 -2.09342 0.01476 0.03002 -0.01552 0.04241 -0.00297 1.30036 -0.00134 0.01476 -2.04184 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29685 0.03002 0.00768 -2.02439 Augmentation waves occupancies Rhoij: Atom # 1 1.46743 -0.01095 0.00000 0.10554 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10554 0.00471 0.00000 0.84706 0.00647 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00647 1.11096 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02956 0.01307 0.01683 0.01048 0.01113 -0.00914 -0.00411 0.02956 0.00249 0.02973 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01307 0.02973 1.84491 -0.04754 -0.00097 0.05438 -0.00635 -0.00981 0.01683 -0.02818 -0.04754 1.82081 0.09503 -0.00624 0.03453 0.00152 0.01048 -0.01306 -0.00097 0.09503 1.76868 -0.00988 0.00153 0.02757 0.01113 0.00145 0.05438 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15425402796224E+00 1.47746294492086E-15 1.23176331418784E-01 8.52967105421895E+00 -1.57339040352636E-16 -5.61315999576395E-01 1.07126651517942E+01 -3.76435481241757E+00 5.75016373689997E-01 1.49291311249729E+01 -3.60879318307701E+00 -6.83084362419806E-01 1.07126651517942E+01 3.76435481241755E+00 5.75016373689993E-01 1.49291311249729E+01 3.60879318307701E+00 -6.83084362419808E-01 1.71533523463281E+01 8.84973594472265E-15 2.13632650068706E-01 2.13777118405972E+01 8.55307013747269E-17 -8.72605860544744E-01 1.05538188836497E+01 2.15757485735663E+00 3.76124323015075E+00 9.80714328447616E+00 8.54435123224839E-15 2.85405764045943E+00 1.05538188836497E+01 -2.15757485735662E+00 3.76124323015076E+00 Reduced coordinates (xred) 1.63475075478289E-01 1.63475075478289E-01 4.07720353667355E-03 3.35653190683045E-01 3.35653190683045E-01 -1.85798647540767E-02 6.78121449804494E-01 1.64992010506562E-01 1.90333545856565E-02 8.33442128568049E-01 3.41517717918446E-01 -2.26104637654415E-02 1.64992010506562E-01 6.78121449804493E-01 1.90333545856564E-02 3.41517717918446E-01 8.33442128568049E-01 -2.26104637654416E-02 6.75005801437994E-01 6.75005801437995E-01 7.07135686195834E-03 8.41239614422176E-01 8.41239614422176E-01 -2.88837283896616E-02 2.68253483962923E-01 5.62358378949618E-01 1.24499195775866E-01 3.85923315681913E-01 3.85923315681914E-01 9.44708595516496E-02 5.62358378949617E-01 2.68253483962924E-01 1.24499195775866E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.44133E-04 1.61977E-04 (free atoms) 6.86822481616104E-05 3.97156202410000E-21 -5.19231984218096E-05 -1.25102645689616E-04 -5.63717646871370E-21 -9.17892424149830E-05 4.16735124319482E-05 -1.16732462092623E-04 -1.54743295598916E-04 6.69266979351632E-05 5.49825361077006E-06 7.37489828568182E-05 4.16735124319482E-05 1.16732462092623E-04 -1.54743295598916E-04 6.69266979351632E-05 -5.49825361077005E-06 7.37489828568182E-05 -5.60183737379174E-05 8.00950224306137E-21 3.85456959120169E-06 2.05174927145753E-05 3.94608927764950E-21 3.51566037204916E-05 8.74190039810141E-05 2.04558284604749E-05 4.05411598416852E-04 -3.00117150144903E-04 -4.76843971248056E-21 -5.44133303824409E-04 8.74190039810141E-05 -2.04558284604749E-05 4.05411598416852E-04 Reduced forces (fred) -8.72681982987573E-04 -8.72681982987573E-04 1.56865092448785E-03 1.58956393885820E-03 1.58956393885820E-03 2.77304334764985E-03 -1.38586470273089E-03 3.26850927247132E-04 4.67494725050638E-03 -8.10040237790717E-04 -8.90711412954289E-04 -2.22802935209388E-03 3.26850927247132E-04 -1.38586470273089E-03 4.67494725050638E-03 -8.90711412954289E-04 -8.10040237790717E-04 -2.22802935209388E-03 7.11773810349287E-04 7.11773810349287E-04 -1.16450340821099E-04 -2.60696857009650E-04 -2.60696857009650E-04 -1.06211559773324E-03 -9.60687216230458E-04 -1.26081810099331E-03 -1.22478833736015E-02 3.81331183424227E-03 3.81331183424227E-03 1.64388026167946E-02 -1.26081810099331E-03 -9.60687216230458E-04 -1.22478833736015E-02 Scale of Primitive Cell (acell) [bohr] 1.46721451708870E+01 1.46721451708870E+01 3.02109841490227E+01 Real space primitive translations (rprimd) [bohr] 1.27060777179882E+01 -7.33607258544352E+00 0.00000000000000E+00 1.27060777179882E+01 7.33607258544352E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109841490227E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63209531285313E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718223801425E+01 1.46718223801425E+01 3.02109841490227E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.78719227203809E-06 0.00000000000000E+00 -7.47763973063188E-08 0.00000000000000E+00 1.23179617666025E-06 0.00000000000000E+00 -7.47763973063188E-08 0.00000000000000E+00 -1.30374758432647E-07 Total energy (etotal) [Ha]= -6.97162117223818E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.46440E-07 Relative = 2.10052E-09 --- Iteration: (133/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212866633 -6.972E+01 6.586E-08 9.756E-04 1.264E-03 1.309E-03 ETOT 2 -69.716211507475 1.359E-06 2.778E-08 2.559E-04 1.182E-03 6.424E-04 ETOT 3 -69.716211069189 4.383E-07 2.935E-08 1.402E-05 4.167E-04 7.628E-04 ETOT 4 -69.716211111765 -4.258E-08 3.473E-09 1.312E-05 1.729E-04 7.280E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.729E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.96300383E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.42809589E-06 sigma(3 1)= -1.17659440E-07 sigma(3 3)= 8.25042389E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51445915 2 1.90945 1.58090057 3 1.90945 1.51704107 4 1.90945 1.53061246 5 1.90945 1.51704107 6 1.90945 1.53061246 7 1.90945 1.50448571 8 1.90945 1.52906638 9 1.41465 4.64018288 10 1.50737 2.69017812 11 1.41465 4.64018288 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430945649826432 Compensation charge over fine fft grid = 0.431129801583336 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00106 -4.09574 33.39972 0.00000 -0.00087 -0.00110 0.00000 0.00639 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85882 0.00000 0.00000 -0.00099 0.00639 0.00000 -1.13704 -0.00002 0.00000 8.87280 0.00023 -0.00106 0.01416 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86360 Atom # 11 0.65177 -1.87960 -0.00206 0.00218 0.00099 0.01464 -0.01551 -0.00708 -1.87960 5.49119 0.00556 -0.00592 -0.00270 -0.03980 0.04239 0.01939 -0.00206 0.00556 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30034 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01464 -0.03980 1.31040 -0.00297 -0.00585 -2.09341 0.01477 0.03001 -0.01551 0.04239 -0.00297 1.30034 -0.00134 0.01477 -2.04176 0.00771 -0.00708 0.01939 -0.00585 -0.00134 1.29684 0.03001 0.00771 -2.02434 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10545 -0.04455 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00470 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27489 0.00000 0.00000 0.00906 0.00000 0.00000 0.10545 0.00470 0.00000 0.84686 0.00648 0.00000 0.00364 0.00006 -0.04455 -0.00051 0.00000 0.00648 1.11099 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01313 0.01682 0.01045 0.01114 -0.00913 -0.00411 0.02956 0.00249 0.02976 -0.02816 -0.01305 0.00145 -0.00128 -0.00059 0.01313 0.02976 1.84503 -0.04769 -0.00102 0.05439 -0.00636 -0.00981 0.01682 -0.02816 -0.04769 1.82079 0.09508 -0.00625 0.03451 0.00151 0.01045 -0.01305 -0.00102 0.09508 1.76863 -0.00988 0.00153 0.02756 0.01114 0.00145 0.05439 -0.00625 -0.00988 0.00203 -0.00041 -0.00052 -0.00913 -0.00128 -0.00636 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00151 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15427688762072E+00 -4.42409674924312E-17 1.23754389733710E-01 8.52995830091813E+00 -1.32170769894826E-16 -5.60551005362123E-01 1.07126681079572E+01 -3.76449575942517E+00 5.74328973869527E-01 1.49291601398809E+01 -3.60877324040163E+00 -6.83295207852370E-01 1.07126681079572E+01 3.76449575942517E+00 5.74328973869527E-01 1.49291601398809E+01 3.60877324040163E+00 -6.83295207852370E-01 1.71538232175725E+01 3.28782371635574E-16 2.13376442325864E-01 2.13779642889407E+01 -3.76200104586149E-16 -8.73873279604594E-01 1.05530531241311E+01 2.15769162748878E+00 3.76174302613361E+00 9.80717214307761E+00 1.28353941718596E-16 2.85500758016766E+00 1.05530531241311E+01 -2.15769162748878E+00 3.76174302613361E+00 Reduced coordinates (xred) 1.63476471654491E-01 1.63476471654491E-01 4.09635002534357E-03 3.35665513906724E-01 3.35665513906724E-01 -1.85545993961296E-02 6.78133232648175E-01 1.64983021597190E-01 1.90106590297793E-02 8.33444443015920E-01 3.41521256408316E-01 -2.26175115729309E-02 1.64983021597190E-01 6.78133232648175E-01 1.90106590297793E-02 3.41521256408316E-01 8.33444443015920E-01 -2.26175115729309E-02 6.75026381450402E-01 6.75026381450402E-01 7.06289770253847E-03 8.41252104193111E-01 8.41252104193111E-01 -2.89257685222963E-02 2.68216206549786E-01 5.62337912293952E-01 1.24516117558300E-01 3.85925623695432E-01 3.85925623695432E-01 9.45025901589507E-02 5.62337912293952E-01 2.68216206549786E-01 1.24516117558300E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.27980E-04 2.02735E-04 (free atoms) 8.60404791015201E-05 1.99833215842861E-21 -7.81186326132564E-05 -1.81458317913699E-04 1.06228367169288E-20 -1.14361549570174E-04 3.40128612622216E-05 -9.02142653234638E-05 -1.13853343286308E-04 8.84748422204238E-05 7.21044689790642E-06 8.49995048917499E-05 3.40128612622216E-05 9.02142653234638E-05 -1.13853343286308E-04 8.84748422204238E-05 -7.21044689790642E-06 8.49995048917499E-05 -9.45549862329692E-05 -3.57376968059710E-21 -6.63118506162378E-06 1.29387875029335E-05 1.72694518266231E-22 4.11449879248755E-05 1.68826593497337E-04 8.53133060949315E-05 4.71827099619993E-04 -4.05594556417749E-04 -1.32720494805544E-20 -7.27980143130692E-04 1.68826593497337E-04 -8.53133060949315E-05 4.71827099619993E-04 Reduced forces (fred) -1.09323369324578E-03 -1.09323369324578E-03 2.36003360212721E-03 2.30561648580425E-03 2.30561648580425E-03 3.45496446556014E-03 -1.09398513387047E-03 2.29647642404832E-04 3.43961110021547E-03 -1.07126860513912E-03 -1.17706100738771E-03 -2.56791089395828E-03 2.29647642404832E-04 -1.09398513387047E-03 3.43961110021547E-03 -1.17706100738771E-03 -1.07126860513912E-03 -2.56791089395828E-03 1.20141935393345E-03 1.20141935393345E-03 2.00334018195557E-04 -1.64400740159343E-04 -1.64400740159343E-04 -1.24302680184582E-03 -1.51925459651299E-03 -2.77098000595651E-03 -1.42543177248144E-02 5.15350030012940E-03 5.15350030012940E-03 2.19929297530774E-02 -2.77098000595651E-03 -1.51925459651299E-03 -1.42543177248144E-02 Scale of Primitive Cell (acell) [bohr] 1.46721005988289E+01 1.46721005988289E+01 3.02108923720040E+01 Real space primitive translations (rprimd) [bohr] 1.27060391185859E+01 -7.33605029941446E+00 0.00000000000000E+00 1.27060391185859E+01 7.33605029941446E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108923720040E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63204398430218E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717778090650E+01 1.46717778090650E+01 3.02108923720040E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.96300383385136E-06 0.00000000000000E+00 -1.17659440179997E-07 0.00000000000000E+00 1.42809588630653E-06 0.00000000000000E+00 -1.17659440179997E-07 0.00000000000000E+00 8.25042389480035E-08 Total energy (etotal) [Ha]= -6.97162111117653E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.10616E-07 Relative = 8.75860E-09 --- Iteration: (134/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213908513 -6.972E+01 1.191E-07 9.732E-04 1.702E-03 1.871E-03 ETOT 2 -69.716212056433 1.852E-06 2.091E-08 1.440E-04 1.490E-03 5.601E-04 ETOT 3 -69.716211891231 1.652E-07 1.201E-08 1.751E-05 3.459E-04 3.855E-04 ETOT 4 -69.716211849680 4.155E-08 3.539E-09 4.724E-06 1.154E-04 4.519E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.154E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.20026995E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.81495823E-07 sigma(3 1)= -6.76364904E-08 sigma(3 3)= -8.05828627E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418670 2 1.90945 1.58093796 3 1.90945 1.51740421 4 1.90945 1.53054051 5 1.90945 1.51740421 6 1.90945 1.53054051 7 1.90945 1.50565824 8 1.90945 1.52859321 9 1.41465 4.63918450 10 1.50737 2.68875436 11 1.41465 4.63918450 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431069100932666 Compensation charge over fine fft grid = 0.430937721110597 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39958 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87957 5.49110 0.00555 -0.00592 -0.00271 -0.03974 0.04242 0.01942 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31031 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00296 1.30027 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29676 0.01461 -0.03974 1.31031 -0.00296 -0.00585 -2.09291 0.01476 0.03002 -0.01553 0.04242 -0.00296 1.30027 -0.00134 0.01476 -2.04136 0.00768 -0.00709 0.01942 -0.00585 -0.00134 1.29676 0.03002 0.00768 -2.02390 Augmentation waves occupancies Rhoij: Atom # 1 1.46753 -0.01094 0.00000 0.10564 -0.04453 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00472 0.00000 0.84706 0.00644 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00644 1.11101 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01305 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02958 0.00249 0.02971 -0.02818 -0.01307 0.00145 -0.00129 -0.00059 0.01305 0.02971 1.84481 -0.04749 -0.00095 0.05438 -0.00635 -0.00981 0.01684 -0.02818 -0.04749 1.82076 0.09501 -0.00624 0.03454 0.00152 0.01050 -0.01307 -0.00095 0.09501 1.76860 -0.00988 0.00154 0.02758 0.01112 0.00145 0.05438 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15437964396966E+00 8.74804483167165E-17 1.22935232534511E-01 8.52972277760818E+00 2.84280535731067E-17 -5.61733021332564E-01 1.07127060640952E+01 -3.76433616107732E+00 5.75335102539285E-01 1.49291188219838E+01 -3.60886830213074E+00 -6.83120118869463E-01 1.07127060640952E+01 3.76433616107733E+00 5.75335102539285E-01 1.49291188219838E+01 3.60886830213074E+00 -6.83120118869463E-01 1.71530345506022E+01 3.09081677083966E-16 2.13763027536442E-01 2.13775056546678E+01 1.59316469866397E-16 -8.71843098722645E-01 1.05540649936123E+01 2.15753686866748E+00 3.76105511297086E+00 9.80712389052627E+00 -3.15924461150852E-17 2.85364537061395E+00 1.05540649936123E+01 -2.15753686866748E+00 3.76105511297086E+00 Reduced coordinates (xred) 1.63479793890362E-01 1.63479793890362E-01 4.06921743860458E-03 3.35654764640835E-01 3.35654764640835E-01 -1.85936428403860E-02 6.78120856339487E-01 1.64994664847145E-01 1.90438785043742E-02 8.33445618539930E-01 3.41511644465786E-01 -2.26116162393470E-02 1.64994664847145E-01 6.78120856339487E-01 1.90438785043742E-02 3.41511644465786E-01 8.33445618539930E-01 -2.26116162393470E-02 6.74992367873055E-01 6.74992367873055E-01 7.07566270016214E-03 8.41230344315799E-01 8.41230344315799E-01 -2.88584408871826E-02 2.68265389085151E-01 5.62364701434242E-01 1.24492797855632E-01 3.85922021981722E-01 3.85922021981722E-01 9.44570833461897E-02 5.62364701434242E-01 2.68265389085151E-01 1.24492797855632E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.51935E-04 1.19533E-04 (free atoms) 7.21783278054053E-05 -1.06662273290043E-21 -4.78856316867412E-05 -9.88941315014923E-05 -5.68550261878691E-21 -5.80262903936513E-05 3.77439911968758E-05 -7.08434099418464E-05 -7.24035090777311E-05 6.38476499952831E-05 3.79936279686248E-06 6.74011365975053E-05 3.77439911968758E-05 7.08434099418464E-05 -7.24035090777311E-05 6.38476499952831E-05 -3.79936279686248E-06 6.74011365975053E-05 -3.37127562881089E-05 -4.21972915125639E-21 2.17495061304676E-06 3.10642607549316E-05 -1.08308295148778E-21 2.56735178008149E-05 2.94508841751854E-05 2.75313510732744E-05 2.70001584344220E-04 -2.32720751505424E-04 1.21660002241016E-20 -4.51934970061457E-04 2.94508841751854E-05 -2.75313510732744E-05 2.70001584344220E-04 Reduced forces (fred) -9.17104703385069E-04 -9.17104703385069E-04 1.44667404858321E-03 1.25655824808964E-03 1.25655824808964E-03 1.75303374918810E-03 -9.99291856785347E-04 4.01343671714854E-05 2.18738427205743E-03 -7.83381878602418E-04 -8.39126757746810E-04 -2.03625746859723E-03 4.01343671714854E-05 -9.99291856785347E-04 2.18738427205743E-03 -8.39126757746810E-04 -7.83381878602418E-04 -2.03625746859723E-03 4.28357490343297E-04 4.28357490343297E-04 -6.57074888231262E-05 -3.94705454001866E-04 -3.94705454001866E-04 -7.75623305572092E-04 -1.72233470112227E-04 -5.76178005108698E-04 -8.15702479821909E-03 2.95697202013801E-03 2.95697202013801E-03 1.36534189861417E-02 -5.76178005108698E-04 -1.72233470112227E-04 -8.15702479821909E-03 Scale of Primitive Cell (acell) [bohr] 1.46721653405740E+01 1.46721653405740E+01 3.02110256798340E+01 Real space primitive translations (rprimd) [bohr] 1.27060951849371E+01 -7.33608267028698E+00 0.00000000000000E+00 1.27060951849371E+01 7.33608267028698E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110256798340E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63211854008148E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718425493857E+01 1.46718425493857E+01 3.02110256798340E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.20026995077865E-06 0.00000000000000E+00 -6.76364903849316E-08 0.00000000000000E+00 5.81495822612324E-07 0.00000000000000E+00 -6.76364903849316E-08 0.00000000000000E+00 -8.05828626724667E-07 Total energy (etotal) [Ha]= -6.97162118496805E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.37915E-07 Relative =-1.05846E-08 --- Iteration: (135/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212160281 -6.972E+01 2.816E-08 2.950E-04 8.309E-04 8.603E-04 ETOT 2 -69.716211913744 2.465E-07 6.287E-09 2.970E-05 7.366E-04 2.589E-04 ETOT 3 -69.716211912861 8.828E-10 1.427E-08 7.531E-06 2.199E-04 3.604E-04 ETOT 4 -69.716211901075 1.179E-08 2.655E-09 1.400E-06 7.003E-05 2.935E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 7.003E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.52123263E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.67169596E-07 sigma(3 1)= -2.03530056E-08 sigma(3 3)= -4.43975404E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51382463 2 1.90945 1.58147741 3 1.90945 1.51719889 4 1.90945 1.53014274 5 1.90945 1.51719889 6 1.90945 1.53014274 7 1.90945 1.50453394 8 1.90945 1.52784993 9 1.41465 4.63936081 10 1.50737 2.68856401 11 1.41465 4.63936081 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430999862481457 Compensation charge over fine fft grid = 0.431041110736762 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39947 0.00000 -0.00086 -0.00110 0.00000 0.00628 0.01421 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85876 0.00000 0.00000 -0.00098 0.00628 0.00000 -1.13703 -0.00002 0.00000 8.87274 0.00023 -0.00107 0.01421 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86354 Atom # 11 0.65178 -1.87960 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00709 -1.87960 5.49122 0.00554 -0.00593 -0.00271 -0.03969 0.04244 0.01942 -0.00205 0.00554 -0.37256 0.00057 0.00109 1.31041 -0.00296 -0.00585 0.00218 -0.00593 0.00057 -0.37069 0.00022 -0.00296 1.30038 -0.00133 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00133 1.29687 0.01460 -0.03969 1.31041 -0.00296 -0.00585 -2.09342 0.01475 0.03002 -0.01553 0.04244 -0.00296 1.30038 -0.00133 0.01475 -2.04195 0.00766 -0.00709 0.01942 -0.00585 -0.00133 1.29687 0.03002 0.00766 -2.02445 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01094 0.00000 0.10574 -0.04459 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00474 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10574 0.00474 0.00000 0.84720 0.00643 0.00000 0.00364 0.00006 -0.04459 -0.00052 0.00000 0.00643 1.11091 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01298 0.01684 0.01053 0.01111 -0.00914 -0.00411 0.02956 0.00249 0.02969 -0.02820 -0.01307 0.00144 -0.00129 -0.00059 0.01298 0.02969 1.84470 -0.04731 -0.00088 0.05436 -0.00635 -0.00982 0.01684 -0.02820 -0.04731 1.82087 0.09494 -0.00624 0.03454 0.00153 0.01053 -0.01307 -0.00088 0.09494 1.76867 -0.00989 0.00154 0.02757 0.01111 0.00144 0.05436 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15466137814947E+00 3.47864459198861E-16 1.22410452643671E-01 8.52984663171110E+00 -5.00306422511058E-16 -5.62614181673043E-01 1.07127874964596E+01 -3.76421290104815E+00 5.76151311359334E-01 1.49290426553486E+01 -3.60908284205984E+00 -6.83304074312883E-01 1.07127874964596E+01 3.76421290104815E+00 5.76151311359334E-01 1.49290426553486E+01 3.60908284205983E+00 -6.83304074312883E-01 1.71523226000221E+01 2.00147462520547E-15 2.13649942980290E-01 2.13771363738611E+01 2.30094072522257E-16 -8.70243874509255E-01 1.05545914905110E+01 2.15747743940165E+00 3.76080879650532E+00 9.80710590522970E+00 3.29972154359161E-15 2.85281842591623E+00 1.05545914905110E+01 -2.15747743940165E+00 3.76080879650533E+00 Reduced coordinates (xred) 1.63490427179594E-01 1.63490427179594E-01 4.05183572884077E-03 3.35658707814118E-01 3.35658707814118E-01 -1.86227580539317E-02 6.78113779746755E-01 1.65005812762852E-01 1.90708425478967E-02 8.33454932729897E-01 3.41493078167908E-01 -2.26176425474280E-02 1.65005812762852E-01 6.78113779746755E-01 1.90708425478967E-02 3.41493078167908E-01 8.33454932729896E-01 -2.26176425474279E-02 6.74962480395663E-01 6.74962480395663E-01 7.07189993776311E-03 8.41213480362073E-01 8.41213480362073E-01 -2.88054259043190E-02 2.68289413994819E-01 5.62379810007427E-01 1.24484299517920E-01 3.85920244252417E-01 3.85920244252417E-01 9.44294492535749E-02 5.62379810007427E-01 2.68289413994819E-01 1.24484299517920E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.93517E-04 1.18896E-04 (free atoms) 4.29205625465590E-05 -2.46784973238073E-21 -2.02859014439508E-05 -7.00150121197213E-05 -5.80455651512389E-21 -4.66007007043890E-05 5.50032209302000E-05 -1.66698208445127E-04 -2.08419731078791E-04 4.14059716049822E-05 6.00071760694935E-06 6.65242194536549E-05 5.50032209302000E-05 1.66698208445127E-04 -2.08419731078791E-04 4.14059716049822E-05 -6.00071760694936E-06 6.65242194536549E-05 -6.27932133704325E-06 -1.31182410910469E-21 2.28236710074043E-05 3.64555791909171E-05 -2.85968933954242E-21 1.96700185550902E-05 -2.21425698461391E-05 -1.00009896750224E-04 2.93516650865440E-04 -1.51615053658798E-04 9.94103469396859E-21 -2.78849365894764E-04 -2.21425698461391E-05 1.00009896750224E-04 2.93516650865440E-04 Reduced forces (fred) -5.45354265130007E-04 -5.45354265130007E-04 6.12859588646097E-04 8.89619874883963E-04 8.89619874883963E-04 1.40785886903873E-03 -1.92179332702898E-03 5.24037130444482E-04 6.29659130542446E-03 -4.82087792604955E-04 -5.70131557602017E-04 -2.00977047443594E-03 5.24037130444482E-04 -1.92179332702898E-03 6.29659130542446E-03 -5.70131557602017E-04 -4.82087792604955E-04 -2.00977047443594E-03 7.97858758156685E-05 7.97858758156686E-05 -6.89528422665328E-04 -4.63209343493222E-04 -4.63209343493222E-04 -5.94253083287481E-04 -4.52336524428321E-04 1.01502928473088E-03 -8.86746366224782E-03 1.92644064441250E-03 1.92644064441250E-03 8.42434871078656E-03 1.01502928473088E-03 -4.52336524428321E-04 -8.86746366224782E-03 Scale of Primitive Cell (acell) [bohr] 1.46722060200100E+01 1.46722060200100E+01 3.02111094416685E+01 Real space primitive translations (rprimd) [bohr] 1.27061304133286E+01 -7.33610301000498E+00 0.00000000000000E+00 1.27061304133286E+01 7.33610301000498E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111094416685E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216538634490E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718832279268E+01 1.46718832279268E+01 3.02111094416685E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.52123263215338E-06 0.00000000000000E+00 -2.03530056320225E-08 0.00000000000000E+00 9.67169596457001E-07 0.00000000000000E+00 -2.03530056320225E-08 0.00000000000000E+00 -4.43975403764834E-07 Total energy (etotal) [Ha]= -6.97162119010748E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.13944E-08 Relative =-7.37194E-10 --- Iteration: (136/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212327165 -6.972E+01 1.648E-08 2.759E-04 5.920E-04 7.200E-04 ETOT 2 -69.716211981610 3.456E-07 1.243E-08 7.277E-05 5.675E-04 3.391E-04 ETOT 3 -69.716211863809 1.178E-07 7.120E-09 4.264E-06 2.216E-04 4.032E-04 ETOT 4 -69.716211874388 -1.058E-08 1.175E-09 3.497E-06 8.862E-05 3.861E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 8.862E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.80285347E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.26342284E-06 sigma(3 1)= -4.34199218E-08 sigma(3 3)= -1.38752379E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51417355 2 1.90945 1.58080289 3 1.90945 1.51752546 4 1.90945 1.53052140 5 1.90945 1.51752546 6 1.90945 1.53052140 7 1.90945 1.50489679 8 1.90945 1.52801761 9 1.41465 4.63945044 10 1.50737 2.68867580 11 1.41465 4.63945044 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430965176790499 Compensation charge over fine fft grid = 0.431055653180154 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39964 0.00000 -0.00086 -0.00110 0.00000 0.00631 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00631 0.00000 -1.13703 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87961 5.49124 0.00555 -0.00592 -0.00271 -0.03972 0.04243 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31043 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30040 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29688 0.01461 -0.03972 1.31043 -0.00296 -0.00585 -2.09355 0.01476 0.03002 -0.01553 0.04243 -0.00296 1.30040 -0.00134 0.01476 -2.04203 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29688 0.03002 0.00767 -2.02455 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10564 -0.04456 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00472 0.00000 0.84712 0.00645 0.00000 0.00364 0.00006 -0.04456 -0.00051 0.00000 0.00645 1.11093 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01302 0.01683 0.01051 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01302 0.02971 1.84479 -0.04741 -0.00091 0.05437 -0.00635 -0.00981 0.01683 -0.02819 -0.04741 1.82085 0.09498 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00091 0.09498 1.76867 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15455499791442E+00 5.05828932594072E-16 1.22754657281813E-01 8.52985376073653E+00 4.13100099463141E-16 -5.62073935434746E-01 1.07127585510513E+01 -3.76430132626264E+00 5.75664381243423E-01 1.49290810042776E+01 -3.60899674715245E+00 -6.83299641306166E-01 1.07127585510513E+01 3.76430132626264E+00 5.75664381243422E-01 1.49290810042776E+01 3.60899674715245E+00 -6.83299641306166E-01 1.71526856742921E+01 2.38830680189717E-15 2.13640387067512E-01 2.13773235953740E+01 -1.75358102441651E-15 -8.71130913978977E-01 1.05542271170209E+01 2.15753145763845E+00 3.76101757533168E+00 9.80712589925293E+00 2.56618177098886E-15 2.85336177747879E+00 1.05542271170209E+01 -2.15753145763845E+00 3.76101757533168E+00 Reduced coordinates (xred) 1.63486533753784E-01 1.63486533753784E-01 4.06323631819166E-03 3.35659589407179E-01 3.35659589407179E-01 -1.86049089992917E-02 6.78119881723523E-01 1.64998942473913E-01 1.90547590841113E-02 8.33452066354829E-01 3.41501066649328E-01 -2.26175363138249E-02 1.64998942473913E-01 6.78119881723522E-01 1.90547590841113E-02 3.41501066649328E-01 8.33452066354829E-01 -2.26175363138249E-02 6.74977976429708E-01 6.74977976429708E-01 7.07159629611745E-03 8.41222354089697E-01 8.41222354089697E-01 -2.88348389051572E-02 2.68271874220554E-01 5.62370160210632E-01 1.24491433105967E-01 3.85921722100369E-01 3.85921722100369E-01 9.44476035363377E-02 5.62370160210632E-01 2.68271874220554E-01 1.24491433105967E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.86113E-04 1.34060E-04 (free atoms) 5.11980421146024E-05 -2.74607621614442E-21 -3.39255928381164E-05 -9.86119246872509E-05 2.03152761293088E-22 -6.42022194320463E-05 4.78606864885641E-05 -1.51709065022544E-04 -1.87615467103600E-04 5.09128488911501E-05 5.34958663643982E-06 7.16351725832389E-05 4.78606864885641E-05 1.51709065022544E-04 -1.87615467103600E-04 5.09128488911501E-05 -5.34958663643982E-06 7.16351725832389E-05 -2.96751018156982E-05 -6.92217660406929E-22 1.63241868197853E-05 2.64673639341930E-05 -1.21663945915720E-21 2.59577486620506E-05 3.61280560657451E-05 -6.93054943592725E-05 3.36959563039630E-04 -2.19181562436765E-04 1.19441221345521E-20 -3.86112660250212E-04 3.61280560657451E-05 6.93054943592725E-05 3.36959563039630E-04 Reduced forces (fred) -6.50527835127372E-04 -6.50527835127372E-04 1.02492796278675E-03 1.25297373170925E-03 1.25297373170925E-03 1.93961680442453E-03 -1.72107437085682E-03 5.04828300375332E-04 5.66806125992679E-03 -6.07659090975568E-04 -6.86149187676577E-04 -2.16417416343940E-03 5.04828300375332E-04 -1.72107437085682E-03 5.66806125992679E-03 -6.86149187676577E-04 -6.07659090975567E-04 -2.16417416343940E-03 3.77055038513759E-04 3.77055038513759E-04 -4.93170911446978E-04 -3.36297175643912E-04 -3.36297175643912E-04 -7.84210981416799E-04 -9.67478305285293E-04 4.93843653958894E-05 -1.01799040074460E-02 2.78494452957131E-03 2.78494452957131E-03 1.16648709475697E-02 4.93843653958894E-05 -9.67478305285293E-04 -1.01799040074460E-02 Scale of Primitive Cell (acell) [bohr] 1.46721797468159E+01 1.46721797468159E+01 3.02110553433046E+01 Real space primitive translations (rprimd) [bohr] 1.27061076607426E+01 -7.33608987340796E+00 0.00000000000000E+00 1.27061076607426E+01 7.33608987340796E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110553433046E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213513021800E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718569553107E+01 1.46718569553107E+01 3.02110553433046E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.80285347412533E-06 0.00000000000000E+00 -4.34199218005885E-08 0.00000000000000E+00 1.26342284441832E-06 0.00000000000000E+00 -4.34199218005885E-08 0.00000000000000E+00 -1.38752378810788E-07 Total energy (etotal) [Ha]= -6.97162118743881E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.66867E-08 Relative = 3.82791E-10 --- Iteration: (137/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211892688 -6.972E+01 2.358E-09 5.383E-05 1.790E-04 3.853E-04 ETOT 2 -69.716211870540 2.215E-08 1.627E-09 6.582E-06 1.595E-04 4.278E-04 ETOT 3 -69.716211866554 3.985E-09 1.464E-09 1.312E-06 7.819E-05 4.606E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 7.819E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.65554222E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08230177E-06 sigma(3 1)= -6.61661320E-08 sigma(3 3)= -3.07419381E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418229 2 1.90945 1.58127451 3 1.90945 1.51738955 4 1.90945 1.53052285 5 1.90945 1.51738955 6 1.90945 1.53052285 7 1.90945 1.50522733 8 1.90945 1.52842574 9 1.41465 4.63938890 10 1.50737 2.68874183 11 1.41465 4.63938890 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430994367616712 Compensation charge over fine fft grid = 0.431019426192720 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39965 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87960 5.49120 0.00555 -0.00592 -0.00271 -0.03974 0.04242 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30036 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01461 -0.03974 1.31040 -0.00297 -0.00585 -2.09338 0.01477 0.03002 -0.01553 0.04242 -0.00297 1.30036 -0.00134 0.01477 -2.04182 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29685 0.03002 0.00767 -2.02436 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10558 -0.04451 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10558 0.00471 0.00000 0.84706 0.00645 0.00000 0.00364 0.00006 -0.04451 -0.00051 0.00000 0.00645 1.11098 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02957 0.01305 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01305 0.02971 1.84485 -0.04749 -0.00095 0.05437 -0.00635 -0.00981 0.01684 -0.02818 -0.04749 1.82079 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00095 0.09500 1.76867 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15440688826320E+00 2.17629318042057E-15 1.22987262054874E-01 8.52974444149971E+00 1.63532981062492E-15 -5.61659596811307E-01 1.07127234615281E+01 -3.76439212003137E+00 5.75266404854923E-01 1.49291197739798E+01 -3.60889416408657E+00 -6.83235449534826E-01 1.07127234615281E+01 3.76439212003136E+00 5.75266404854920E-01 1.49291197739798E+01 3.60889416408656E+00 -6.83235449534827E-01 1.71529280797355E+01 8.90008385512423E-15 2.13854195302797E-01 2.13774101075992E+01 -2.38887884671111E-15 -8.71693873958813E-01 1.05541082289177E+01 2.15753060297730E+00 3.76104724246662E+00 9.80714722435876E+00 4.25894019413803E-15 2.85366287294798E+00 1.05541082289177E+01 -2.15753060297730E+00 3.76104724246663E+00 Reduced coordinates (xred) 1.63480874081147E-01 1.63480874081147E-01 4.07093984323489E-03 3.35655633761994E-01 3.35655633761994E-01 -1.85912133727655E-02 6.78125388482368E-01 1.64991543673684E-01 1.90416055197124E-02 8.33447459927576E-01 3.41509936184717E-01 -2.26154348617081E-02 1.64991543673684E-01 6.78125388482366E-01 1.90416055197123E-02 3.41509936184717E-01 8.33447459927575E-01 -2.26154348617081E-02 6.74988211541921E-01 6.74988211541922E-01 7.07868074917105E-03 8.41226626081035E-01 8.41226626081034E-01 -2.88535029019460E-02 2.68267530776258E-01 5.62366003596597E-01 1.24492543502714E-01 3.85922959306216E-01 3.85922959306217E-01 9.44576673595742E-02 5.62366003596596E-01 2.68267530776258E-01 1.24492543502714E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.60605E-04 1.40771E-04 (free atoms) 5.73131892181424E-05 -2.13146782675027E-21 -4.83184925625359E-05 -1.12845413879655E-04 2.09589748946711E-21 -8.12753007240100E-05 3.97618669653160E-05 -1.03458359591132E-04 -1.47043353204735E-04 5.73271609897082E-05 3.26480743081061E-06 6.89329315394960E-05 3.97618669653160E-05 1.03458359591132E-04 -1.47043353204735E-04 5.73271609897082E-05 -3.26480743081061E-06 6.89329315394960E-05 -4.16228590401831E-05 -1.93282065080824E-21 2.11033867923138E-06 1.63384643702686E-05 -1.47623039151521E-21 2.32846036126314E-05 6.63221334504105E-05 2.36573640657948E-05 3.60512130964571E-04 -2.46005703479442E-04 8.81393744517551E-21 -4.60604567603982E-04 6.63221334504105E-05 -2.36573640657948E-05 3.60512130964571E-04 Reduced forces (fred) -7.28226801497269E-04 -7.28226801497269E-04 1.45975114733284E-03 1.43382449893757E-03 1.43382449893757E-03 2.45541007572088E-03 -1.26419708268369E-03 2.53760999934826E-04 4.44233029973925E-03 -7.04453432118916E-04 -7.52355224176875E-04 -2.08253446180180E-03 2.53760999934826E-04 -1.26419708268369E-03 4.44233029973925E-03 -7.52355224176875E-04 -7.04453432118916E-04 -2.08253446180180E-03 5.28863982645192E-04 5.28863982645192E-04 -6.37554928743245E-05 -2.07598073184373E-04 -2.07598073184373E-04 -7.03451722852033E-04 -6.69142928806261E-04 -1.01624766871362E-03 -1.08914407071337E-02 3.12577172966342E-03 3.12577172966342E-03 1.39153357310651E-02 -1.01624766871362E-03 -6.69142928806261E-04 -1.08914407071337E-02 Scale of Primitive Cell (acell) [bohr] 1.46721646140292E+01 1.46721646140292E+01 3.02110241838270E+01 Real space primitive translations (rprimd) [bohr] 1.27060945557493E+01 -7.33608230701461E+00 0.00000000000000E+00 1.27060945557493E+01 7.33608230701461E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110241838270E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63211770339804E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718418228570E+01 1.46718418228570E+01 3.02110241838270E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.65554222007502E-06 0.00000000000000E+00 -6.61661319535333E-08 0.00000000000000E+00 1.08230177455665E-06 0.00000000000000E+00 -6.61661319535333E-08 0.00000000000000E+00 -3.07419381216992E-07 Total energy (etotal) [Ha]= -6.97162118665545E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 7.83362E-09 Relative = 1.12364E-10 --- Iteration: (138/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211894969 -6.972E+01 5.696E-10 8.469E-06 1.446E-04 4.350E-04 ETOT 2 -69.716211883976 1.099E-08 2.102E-10 3.599E-06 1.273E-04 4.409E-04 ETOT 3 -69.716211878608 5.368E-09 2.352E-10 1.710E-07 3.881E-05 4.278E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 3.881E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.48432974E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.20294055E-07 sigma(3 1)= -6.14999810E-08 sigma(3 3)= -4.62636367E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418079 2 1.90945 1.58092384 3 1.90945 1.51739612 4 1.90945 1.53051834 5 1.90945 1.51739612 6 1.90945 1.53051834 7 1.90945 1.50522758 8 1.90945 1.52806841 9 1.41465 4.63933974 10 1.50737 2.68874482 11 1.41465 4.63933974 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431021061906562 Compensation charge over fine fft grid = 0.431019381752426 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39955 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87958 5.49114 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30031 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29680 0.01461 -0.03973 1.31035 -0.00296 -0.00585 -2.09313 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30031 -0.00134 0.01475 -2.04160 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29680 0.03002 0.00768 -2.02412 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10561 -0.04451 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00472 0.00000 0.84709 0.00645 0.00000 0.00364 0.00006 -0.04451 -0.00051 0.00000 0.00645 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01304 0.01683 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01304 0.02971 1.84481 -0.04746 -0.00094 0.05438 -0.00635 -0.00981 0.01683 -0.02819 -0.04746 1.82080 0.09500 -0.00624 0.03454 0.00152 0.01050 -0.01307 -0.00094 0.09500 1.76864 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05438 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15443306920408E+00 1.15938018304252E-15 1.22915837780611E-01 8.52974829578087E+00 8.56870917894602E-16 -5.61765638426866E-01 1.07127318363104E+01 -3.76436602795783E+00 5.75342270386428E-01 1.49291281629711E+01 -3.60890408600903E+00 -6.83213552863306E-01 1.07127318363104E+01 3.76436602795782E+00 5.75342270386424E-01 1.49291281629711E+01 3.60890408600902E+00 -6.83213552863307E-01 1.71528627549433E+01 8.67288944737921E-15 2.13863109855082E-01 2.13773646702801E+01 7.34453843027266E-16 -8.71523854830385E-01 1.05541571849329E+01 2.15755159506167E+00 3.76100076179235E+00 9.80713880468808E+00 4.47564735938661E-15 2.85356171523087E+00 1.05541571849329E+01 -2.15755159506167E+00 3.76100076179235E+00 Reduced coordinates (xred) 1.63481852507566E-01 1.63481852507566E-01 4.06857437429251E-03 3.35655679027383E-01 3.35655679027383E-01 -1.85947175085859E-02 6.78123724731747E-01 1.64993599265644E-01 1.90441106696077E-02 8.33448202076764E-01 3.41509481799456E-01 -2.26147029019191E-02 1.64993599265644E-01 6.78123724731745E-01 1.90441106696076E-02 3.41509481799456E-01 8.33448202076762E-01 -2.26147029019191E-02 6.74985426958242E-01 6.74985426958244E-01 7.07897358122346E-03 8.41224571394221E-01 8.41224571394221E-01 -2.88478660388456E-02 2.68267941468988E-01 5.62369182541497E-01 1.24490965504665E-01 3.85922505642005E-01 3.85922505642005E-01 9.44542890459142E-02 5.62369182541496E-01 2.68267941468988E-01 1.24490965504665E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.27768E-04 1.26005E-04 (free atoms) 5.98349983212377E-05 1.28774830213671E-21 -4.04649659899502E-05 -1.04925117120567E-04 -3.77479048249562E-21 -7.23650659662977E-05 4.11597881900139E-05 -1.04197575301861E-04 -1.22946993611816E-04 5.66575082764383E-05 2.09277061004484E-06 7.16529348041975E-05 4.11597881900139E-05 1.04197575301861E-04 -1.22946993611816E-04 5.66575082764383E-05 -2.09277061004483E-06 7.16529348041975E-05 -3.27899992044836E-05 -5.20163294486741E-22 8.67945673761660E-06 2.39764448859765E-05 1.69686173448440E-21 2.57024439395191E-05 4.54188901154983E-05 -2.78413706900626E-05 3.04402011798777E-04 -2.32568700046065E-04 -1.16434261053772E-20 -4.27767774703205E-04 4.54188901154983E-05 2.78413706900626E-05 3.04402011798777E-04 Reduced forces (fred) -7.60269387423341E-04 -7.60269387423341E-04 1.22248845365732E-03 1.33318888203699E-03 1.33318888203699E-03 2.18622345101983E-03 -1.28738255735181E-03 2.41421904501269E-04 3.71435577481156E-03 -7.04543143353577E-04 -7.35248627977406E-04 -2.16470923243941E-03 2.41421904501269E-04 -1.28738255735181E-03 3.71435577481156E-03 -7.35248627977406E-04 -7.04543143353577E-04 -2.16470923243941E-03 4.16632962450611E-04 4.16632962450611E-04 -2.62215360526677E-04 -3.04647072407134E-04 -3.04647072407134E-04 -7.76497401595253E-04 -7.81343547038359E-04 -3.72850243698383E-04 -9.19629945534823E-03 2.95504083026114E-03 2.95504083026114E-03 1.29233066833970E-02 -3.72850243698383E-04 -7.81343547038359E-04 -9.19629945534823E-03 Scale of Primitive Cell (acell) [bohr] 1.46721692652072E+01 1.46721692652072E+01 3.02110337609312E+01 Real space primitive translations (rprimd) [bohr] 1.27060985836694E+01 -7.33608463260359E+00 0.00000000000000E+00 1.27060985836694E+01 7.33608463260359E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110337609312E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212305966088E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718464739326E+01 1.46718464739326E+01 3.02110337609312E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.48432974327863E-06 0.00000000000000E+00 -6.14999810173252E-08 0.00000000000000E+00 9.20294054922201E-07 0.00000000000000E+00 -6.14999810173252E-08 0.00000000000000E+00 -4.62636366644259E-07 Total energy (etotal) [Ha]= -6.97162118786079E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.20534E-08 Relative =-1.72892E-10 --- Iteration: (139/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716290263277 -6.972E+01 8.464E-06 8.257E-02 1.264E-02 1.261E-02 ETOT 2 -69.716154604596 1.357E-04 3.526E-06 1.022E-02 1.489E-02 3.795E-03 ETOT 3 -69.716145244756 9.360E-06 1.887E-06 3.107E-04 1.438E-03 2.980E-03 ETOT 4 -69.716144426890 8.179E-07 1.048E-06 1.318E-04 3.807E-04 3.360E-03 ETOT 5 -69.716144503538 -7.665E-08 7.177E-07 3.669E-05 2.000E-04 3.460E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.000E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.66327932E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.56026407E-06 sigma(3 1)= 6.80073818E-07 sigma(3 3)= -1.77147193E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51855140 2 1.90945 1.57801810 3 1.90945 1.51769154 4 1.90945 1.53099512 5 1.90945 1.51769154 6 1.90945 1.53099512 7 1.90945 1.50625590 8 1.90945 1.52640152 9 1.41465 4.64275311 10 1.50737 2.67828521 11 1.41465 4.64275311 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430009054137680 Compensation charge over fine fft grid = 0.429941976565240 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09576 0.00000 0.00013 0.00007 0.00000 -0.00090 -0.00110 -4.09576 33.39987 0.00000 -0.00079 -0.00113 0.00000 0.00550 0.01452 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00013 -0.00079 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00003 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13626 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85894 0.00000 0.00000 -0.00090 0.00550 0.00000 -1.13706 -0.00003 0.00000 8.87295 0.00025 -0.00110 0.01452 0.00000 -0.00003 -1.13626 0.00000 0.00025 8.86381 Atom # 11 0.65188 -1.87996 -0.00202 0.00219 0.00099 0.01434 -0.01562 -0.00707 -1.87996 5.49239 0.00545 -0.00596 -0.00270 -0.03901 0.04268 0.01937 -0.00202 0.00545 -0.37269 0.00056 0.00109 1.31112 -0.00290 -0.00582 0.00219 -0.00596 0.00056 -0.37086 0.00021 -0.00290 1.30131 -0.00131 0.00099 -0.00270 0.00109 0.00021 -0.37017 -0.00582 -0.00131 1.29770 0.01434 -0.03901 1.31112 -0.00290 -0.00582 -2.09737 0.01447 0.02990 -0.01562 0.04268 -0.00290 1.30131 -0.00131 0.01447 -2.04695 0.00753 -0.00707 0.01937 -0.00582 -0.00131 1.29770 0.02990 0.00753 -2.02894 Augmentation waves occupancies Rhoij: Atom # 1 1.46663 -0.01093 0.00000 0.10745 -0.04507 0.00000 -0.00041 -0.00043 -0.01093 0.00016 0.00000 0.00498 -0.00057 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27622 0.00000 0.00000 0.00908 0.00000 0.00000 0.10745 0.00498 0.00000 0.85085 0.00607 0.00000 0.00364 0.00005 -0.04507 -0.00057 0.00000 0.00607 1.10986 0.00000 0.00007 0.00795 0.00000 0.00000 0.00908 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00041 0.00003 0.00000 0.00364 0.00007 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00005 0.00795 0.00000 0.00000 0.00007 Atom # 11 2.00227 0.02938 0.01085 0.01710 0.01118 0.01080 -0.00920 -0.00405 0.02938 0.00248 0.02922 -0.02843 -0.01302 0.00142 -0.00129 -0.00059 0.01085 0.02922 1.84004 -0.04419 0.00057 0.05406 -0.00617 -0.00978 0.01710 -0.02843 -0.04419 1.82137 0.09392 -0.00606 0.03465 0.00155 0.01118 -0.01302 0.00057 0.09392 1.76814 -0.00985 0.00156 0.02749 0.01080 0.00142 0.05406 -0.00606 -0.00985 0.00201 -0.00040 -0.00052 -0.00920 -0.00129 -0.00617 0.03465 0.00156 -0.00040 0.00114 0.00018 -0.00405 -0.00059 -0.00978 0.00155 0.02749 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15803322714817E+00 1.06626138678452E-16 1.12450467718347E-01 8.53008230307717E+00 7.11572039574093E-17 -5.75761578327040E-01 1.07138746139141E+01 -3.76035313671448E+00 5.85015327771454E-01 1.49311000012781E+01 -3.60971921365579E+00 -6.78072556610725E-01 1.07138746139141E+01 3.76035313671448E+00 5.85015327771454E-01 1.49311000012781E+01 3.60971921365579E+00 -6.78072556610725E-01 1.71450774788877E+01 -2.71770547508536E-16 2.14382380264376E-01 2.13715866253244E+01 -4.07333396502704E-16 -8.49716629264082E-01 1.05595136817396E+01 2.16193672534185E+00 3.75422084160100E+00 9.80544041891688E+00 6.42403600452617E-17 2.84000968991808E+00 1.05595136817396E+01 -2.16193672534185E+00 3.75422084160100E+00 Reduced coordinates (xred) 1.63616637205232E-01 1.63616637205232E-01 3.72200886443994E-03 3.35654696648630E-01 3.35654696648630E-01 -1.90571879496730E-02 6.77866662889770E-01 1.65305115691427E-01 1.93634786940359E-02 8.33546272658811E-01 3.41517147245454E-01 -2.24435888764809E-02 1.65305115691427E-01 6.77866662889770E-01 1.93634786940359E-02 3.41517147245454E-01 8.33546272658811E-01 -2.24435888764809E-02 6.74650674603375E-01 6.74650674603375E-01 7.09586305787817E-03 8.40961806785310E-01 8.40961806785310E-01 -2.81248525733515E-02 2.68168566105431E-01 5.62855153401415E-01 1.24261317316195E-01 3.85839434178785E-01 3.85839434178785E-01 9.40017543319276E-02 5.62855153401415E-01 2.68168566105431E-01 1.24261317316195E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.46039E-03 1.17978E-03 (free atoms) -2.07077056013036E-04 3.28866387132056E-21 4.07410841957683E-04 5.74637555720380E-04 -1.65915198643179E-20 3.91473930931248E-04 1.51918023635092E-04 -1.27274894079011E-03 -1.04053946120438E-03 -4.83438885751944E-04 -1.41353480082852E-04 -1.81454825978641E-04 1.51918023635092E-04 1.27274894079011E-03 -1.04053946120438E-03 -4.83438885751944E-04 1.41353480082852E-04 -1.81454825978641E-04 6.35974292617125E-04 5.18367336075922E-20 3.74821707341820E-04 5.33853148060573E-04 -2.49847489445557E-20 -9.85848672761932E-05 -1.22572546750472E-03 -3.46039296285558E-03 -7.20608061368161E-04 1.57710471885810E-03 -2.93302155627824E-20 2.81008308414780E-03 -1.22572546750472E-03 3.46039296285558E-03 -7.20608061368161E-04 Reduced forces (fred) 2.63125221918048E-03 2.63125221918048E-03 -1.23088206934082E-02 -7.30170871087965E-03 -7.30170871087965E-03 -1.18273298737516E-02 -1.12677535118316E-02 7.40702027059616E-03 3.14370957602315E-02 5.10585591842411E-03 7.17990538670922E-03 5.48216857998265E-03 7.40702027059616E-03 -1.12677535118316E-02 3.14370957602315E-02 7.17990538670922E-03 5.10585591842411E-03 5.48216857998265E-03 -8.08109213550535E-03 -8.08109213550536E-03 -1.13242278126383E-02 -6.78347619768383E-03 -6.78347619768383E-03 2.97847609689324E-03 -9.81195992793700E-03 4.09616480544168E-02 2.17712306697191E-02 -2.00396913654893E-02 -2.00396913654893E-02 -8.48990877369616E-02 4.09616480544168E-02 -9.81195992793700E-03 2.17712306697191E-02 Scale of Primitive Cell (acell) [bohr] 1.46727867405136E+01 1.46727867405136E+01 3.02123051862392E+01 Real space primitive translations (rprimd) [bohr] 1.27066333172847E+01 -7.33639337025678E+00 0.00000000000000E+00 1.27066333172847E+01 7.33639337025678E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02123051862392E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63283416990146E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46724639356544E+01 1.46724639356544E+01 3.02123051862392E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.66327932147575E-06 0.00000000000000E+00 6.80073818045029E-07 0.00000000000000E+00 1.56026406914279E-06 0.00000000000000E+00 6.80073818045029E-07 0.00000000000000E+00 -1.77147193428994E-06 Total energy (etotal) [Ha]= -6.97161445035385E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.73751E-05 Relative = 9.66419E-07 --- Iteration: (140/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716636789219 -6.972E+01 1.623E-03 2.156E-01 1.445E-02 1.669E-02 ETOT 2 -69.716320954165 3.158E-04 1.520E-05 7.405E-02 1.768E-02 3.949E-03 ETOT 3 -69.716201641956 1.193E-04 8.046E-06 3.494E-03 6.022E-03 2.073E-03 ETOT 4 -69.716215346628 -1.370E-05 1.343E-06 2.677E-03 1.762E-03 1.374E-03 ETOT 5 -69.716209756239 5.590E-06 3.194E-06 3.919E-04 7.906E-04 5.833E-04 ETOT 6 -69.716210155506 -3.993E-07 4.323E-06 7.782E-05 5.005E-04 4.336E-04 ETOT 7 -69.716210353670 -1.982E-07 1.845E-06 1.064E-04 4.901E-05 4.465E-04 ETOT 8 -69.716210364455 -1.078E-08 9.826E-07 1.255E-05 1.707E-04 4.348E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 1.707E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.25957463E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.63974440E-06 sigma(3 1)= -6.01976244E-08 sigma(3 3)= 1.09253310E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51423071 2 1.90945 1.58141434 3 1.90945 1.51749127 4 1.90945 1.53056367 5 1.90945 1.51749127 6 1.90945 1.53056367 7 1.90945 1.50479437 8 1.90945 1.52807929 9 1.41465 4.63911194 10 1.50737 2.68866564 11 1.41465 4.63911194 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430614302857031 Compensation charge over fine fft grid = 0.430440737618660 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09586 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09586 33.40122 0.00000 -0.00087 -0.00110 0.00000 0.00636 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85923 0.00000 0.00000 -0.00098 0.00636 0.00000 -1.13706 -0.00002 0.00000 8.87322 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13626 0.00000 0.00023 8.86402 Atom # 11 0.65178 -1.87963 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87963 5.49130 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01941 -0.00205 0.00555 -0.37258 0.00057 0.00109 1.31051 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37071 0.00022 -0.00296 1.30047 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37003 -0.00585 -0.00134 1.29696 0.01461 -0.03972 1.31051 -0.00296 -0.00585 -2.09395 0.01476 0.03002 -0.01553 0.04242 -0.00296 1.30047 -0.00134 0.01476 -2.04241 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29696 0.03002 0.00768 -2.02494 Augmentation waves occupancies Rhoij: Atom # 1 1.46683 -0.01101 0.00000 0.10511 -0.04440 0.00000 -0.00043 -0.00042 -0.01101 0.00015 0.00000 0.00463 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10511 0.00463 0.00000 0.84729 0.00645 0.00000 0.00364 0.00006 -0.04440 -0.00049 0.00000 0.00645 1.11096 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01300 0.01686 0.01051 0.01111 -0.00913 -0.00411 0.02958 0.00249 0.02970 -0.02817 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02970 1.84474 -0.04745 -0.00092 0.05438 -0.00635 -0.00981 0.01686 -0.02817 -0.04745 1.82078 0.09499 -0.00624 0.03455 0.00152 0.01051 -0.01306 -0.00092 0.09499 1.76861 -0.00988 0.00154 0.02758 0.01111 0.00145 0.05438 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00635 0.03455 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15447643908767E+00 -4.62078138753869E-17 1.22805411323274E-01 8.52975566176529E+00 6.32426246389519E-17 -5.61910194275479E-01 1.07127507891758E+01 -3.76432610804946E+00 5.75430911412223E-01 1.49291651075184E+01 -3.60890467966512E+00 -6.83135575044251E-01 1.07127507891758E+01 3.76432610804946E+00 5.75430911412223E-01 1.49291651075184E+01 3.60890467966512E+00 -6.83135575044251E-01 1.71528028073165E+01 -1.19358630621885E-16 2.13872704336198E-01 2.13773123425577E+01 2.41651996964517E-17 -8.71316126685191E-01 1.05541781419003E+01 2.15762211195030E+00 3.76092323126689E+00 9.80710462199226E+00 -7.72764892246635E-17 2.85342513752870E+00 1.05541781419003E+01 -2.15762211195030E+00 3.76092323126689E+00 Reduced coordinates (xred) 1.63483488107656E-01 1.63483488107656E-01 4.06491743775537E-03 3.35655822998876E-01 3.35655822998876E-01 -1.85994942938644E-02 6.78121455021047E-01 1.64996994160532E-01 1.90470364523727E-02 8.33449334101175E-01 3.41510746716221E-01 -2.26121119698750E-02 1.64996994160532E-01 6.78121455021047E-01 1.90470364523727E-02 3.41510746716221E-01 8.33449334101175E-01 -2.26121119698750E-02 6.74982774575245E-01 6.74982774575245E-01 7.07928808631700E-03 8.41222146609558E-01 8.41222146609558E-01 -2.88409776002181E-02 2.68263843386313E-01 5.62374568960219E-01 1.24488345098998E-01 3.85920992776672E-01 3.85920992776672E-01 9.44497272057242E-02 5.62374568960219E-01 2.68263843386313E-01 1.24488345098998E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.34849E-04 1.24326E-04 (free atoms) 5.28305705845801E-05 7.79493337876256E-22 -3.48608529465853E-05 -9.51472201594222E-05 9.11782687719693E-22 -6.87531725473650E-05 3.61412128003388E-05 -8.65851148936223E-05 -1.19754503495397E-04 4.88677754435195E-05 -1.27216417721917E-06 6.41159992299164E-05 3.61412128003388E-05 8.65851148936223E-05 -1.19754503495397E-04 4.88677754435195E-05 1.27216417721917E-06 6.41159992299164E-05 -3.19798389416355E-05 5.06532314974995E-22 1.62792822725955E-05 2.96451145342758E-05 2.88850393747628E-22 1.38679895842407E-05 4.15892711226247E-05 -3.64138239944597E-05 3.09796480661175E-04 -2.08545144750764E-04 -4.13079882862182E-21 -4.34849199154275E-04 4.15892711226247E-05 3.64138239944597E-05 3.09796480661175E-04 Reduced forces (fred) -6.71270729838674E-04 -6.71270729838674E-04 1.05318286305701E-03 1.20895048476304E-03 1.20895048476304E-03 2.07710531978763E-03 -1.09441001922953E-03 1.75981994497228E-04 3.61790892060220E-03 -6.30251750351727E-04 -6.11586334097743E-04 -1.93701145924884E-03 1.75981994497228E-04 -1.09441001922953E-03 3.61790892060220E-03 -6.11586334097743E-04 -6.30251750351727E-04 -1.93701145924884E-03 4.06339162892567E-04 4.06339162892567E-04 -4.91814160102033E-04 -3.76673911513321E-04 -3.76673911513321E-04 -4.18966483624322E-04 -7.95572619312881E-04 -2.61302597858870E-04 -9.35927600416561E-03 2.64979632004991E-03 2.64979632004991E-03 1.31372495465062E-02 -2.61302597858870E-04 -7.95572619312881E-04 -9.35927600416561E-03 Scale of Primitive Cell (acell) [bohr] 1.46721756422863E+01 1.46721756422863E+01 3.02110468917879E+01 Real space primitive translations (rprimd) [bohr] 1.27061041062199E+01 -7.33608782114313E+00 0.00000000000000E+00 1.27061041062199E+01 7.33608782114313E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110468917879E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213040346446E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718528508714E+01 1.46718528508714E+01 3.02110468917879E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.25957463262397E-06 0.00000000000000E+00 -6.01976244085500E-08 0.00000000000000E+00 2.63974440111006E-06 0.00000000000000E+00 -6.01976244085500E-08 0.00000000000000E+00 1.09253309865801E-06 Total energy (etotal) [Ha]= -6.97162103644547E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.58609E-05 Relative =-9.44701E-07 --- Iteration: (141/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212130932 -6.972E+01 9.937E-07 6.541E-05 1.858E-04 5.071E-04 ETOT 2 -69.716211955814 1.751E-07 5.947E-07 3.714E-05 3.376E-04 3.268E-04 ETOT 3 -69.716211880900 7.491E-08 1.815E-06 1.144E-06 1.510E-04 3.868E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 1.510E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.14982332E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.95738639E-07 sigma(3 1)= -4.98706576E-08 sigma(3 3)= -7.63455781E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51417893 2 1.90945 1.58135360 3 1.90945 1.51741884 4 1.90945 1.53050559 5 1.90945 1.51741884 6 1.90945 1.53050559 7 1.90945 1.50539016 8 1.90945 1.52838238 9 1.41465 4.63922992 10 1.50737 2.68866553 11 1.41465 4.63922992 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430704716628551 Compensation charge over fine fft grid = 0.430737113541266 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39952 0.00000 -0.00087 -0.00110 0.00000 0.00638 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00638 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87958 5.49115 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30032 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29681 0.01461 -0.03972 1.31035 -0.00296 -0.00585 -2.09315 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30032 -0.00134 0.01475 -2.04162 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29681 0.03002 0.00767 -2.02414 Augmentation waves occupancies Rhoij: Atom # 1 1.46716 -0.01098 0.00000 0.10530 -0.04444 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00466 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10530 0.00466 0.00000 0.84708 0.00644 0.00000 0.00364 0.00006 -0.04444 -0.00049 0.00000 0.00644 1.11091 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01300 0.01685 0.01051 0.01111 -0.00914 -0.00411 0.02958 0.00249 0.02970 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02970 1.84474 -0.04744 -0.00093 0.05437 -0.00635 -0.00981 0.01685 -0.02818 -0.04744 1.82077 0.09499 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00093 0.09499 1.76861 -0.00988 0.00154 0.02757 0.01111 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15434803593661E+00 -1.55870963643337E-16 1.22919236086906E-01 8.52971520218300E+00 1.01735015682171E-15 -5.61908346455817E-01 1.07127113915096E+01 -3.76425123890874E+00 5.75384769632293E-01 1.49291430022437E+01 -3.60881566426790E+00 -6.83056504718154E-01 1.07127113915096E+01 3.76425123890873E+00 5.75384769632293E-01 1.49291430022437E+01 3.60881566426789E+00 -6.83056504718154E-01 1.71529818686533E+01 -1.15715660377498E-15 2.14067923039986E-01 2.13774284577258E+01 2.27032204587663E-15 -8.71700413486782E-01 1.05541532869899E+01 2.15761716304245E+00 3.76093572399708E+00 9.80712127933887E+00 2.65177277196958E-16 2.85340566982375E+00 1.05541532869899E+01 -2.15761716304245E+00 3.76093572399708E+00 Reduced coordinates (xred) 1.63478471741605E-01 1.63478471741605E-01 4.06868599860341E-03 3.35654305701336E-01 3.35654305701336E-01 -1.85994372769024E-02 6.78114953065306E-01 1.65000583400829E-01 1.90455133837423E-02 8.33442583096160E-01 3.41516019941748E-01 -2.26094997453192E-02 1.65000583400829E-01 6.78114953065306E-01 1.90455133837423E-02 3.41516019941748E-01 8.33442583096160E-01 -2.26094997453192E-02 6.74989971336547E-01 6.74989971336547E-01 7.08575149789499E-03 8.41226903428328E-01 8.41226903428329E-01 -2.88537041087930E-02 2.68263262424797E-01 5.62373378972899E-01 1.24488786369087E-01 3.85921734303956E-01 3.85921734303956E-01 9.44491038728814E-02 5.62373378972898E-01 2.68263262424797E-01 1.24488786369087E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.86773E-04 1.20896E-04 (free atoms) 5.70054312985787E-05 6.38446531058739E-22 -4.86994541681866E-05 -1.10595220760431E-04 -2.62888317032552E-21 -6.97531037389218E-05 4.02526636688271E-05 -1.17832966704526E-04 -1.22533422054870E-04 5.34267085508248E-05 1.17382127932413E-06 5.88642332372990E-05 4.02526636688271E-05 1.17832966704526E-04 -1.22533422054870E-04 5.34267085508248E-05 -1.17382127932413E-06 5.88642332372990E-05 -3.29478457767678E-05 2.37190954631642E-21 -5.64234823131706E-06 2.63602515564914E-05 5.87709110376221E-23 2.00128855193354E-05 3.47674340084182E-05 -3.09973591466981E-05 3.09096735690774E-04 -1.96716228774012E-04 2.77008665411181E-21 -3.86773073127315E-04 3.47674340084182E-05 3.09973591466981E-05 3.09096735690774E-04 Reduced forces (fred) -7.24316783213174E-04 -7.24316783213174E-04 1.47126116546166E-03 1.40523407533526E-03 1.40523407533526E-03 2.10731381807838E-03 -1.37588722034475E-03 3.52978378144884E-04 3.70186213418020E-03 -6.70233915479250E-04 -6.87456423622386E-04 -1.77834971409785E-03 3.52978378144884E-04 -1.37588722034475E-03 3.70186213418020E-03 -6.87456423622386E-04 -6.70233915479250E-04 -1.77834971409785E-03 4.18638665179738E-04 4.18638665179738E-04 1.70461208991764E-04 -3.34936025868888E-04 -3.34936025868888E-04 -6.04610088066716E-04 -6.69157835751946E-04 -2.14359239301977E-04 -9.33813389411419E-03 2.49949632492249E-03 2.49949632492249E-03 1.16848168435986E-02 -2.14359239301977E-04 -6.69157835751946E-04 -9.33813389411419E-03 Scale of Primitive Cell (acell) [bohr] 1.46721723711233E+01 1.46721723711233E+01 3.02110401562320E+01 Real space primitive translations (rprimd) [bohr] 1.27061012733927E+01 -7.33608618556163E+00 0.00000000000000E+00 1.27061012733927E+01 7.33608618556163E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110401562320E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212663641322E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718495797804E+01 1.46718495797804E+01 3.02110401562320E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.14982331643115E-06 0.00000000000000E+00 -4.98706576343361E-08 0.00000000000000E+00 5.95738639138328E-07 0.00000000000000E+00 -4.98706576343361E-08 0.00000000000000E+00 -7.63455781038731E-07 Total energy (etotal) [Ha]= -6.97162118809003E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.51645E-06 Relative =-2.17517E-08 --- Iteration: (142/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211995401 -6.972E+01 8.232E-08 2.980E-05 1.609E-04 4.700E-04 ETOT 2 -69.716211906065 8.934E-08 5.315E-08 1.495E-05 2.323E-04 3.905E-04 ETOT 3 -69.716211879403 2.666E-08 4.948E-08 5.627E-07 8.917E-05 4.072E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 8.917E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.62142171E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.05758082E-06 sigma(3 1)= -5.08055996E-08 sigma(3 3)= -3.66878000E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51416319 2 1.90945 1.58136906 3 1.90945 1.51756014 4 1.90945 1.53052525 5 1.90945 1.51756014 6 1.90945 1.53052525 7 1.90945 1.50536339 8 1.90945 1.52839749 9 1.41465 4.63928082 10 1.50737 2.68862080 11 1.41465 4.63928082 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430840221968920 Compensation charge over fine fft grid = 0.430831714416118 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39960 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87959 5.49118 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31038 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30035 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01461 -0.03972 1.31038 -0.00296 -0.00585 -2.09330 0.01475 0.03001 -0.01553 0.04242 -0.00296 1.30035 -0.00134 0.01475 -2.04178 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29684 0.03001 0.00767 -2.02430 Augmentation waves occupancies Rhoij: Atom # 1 1.46727 -0.01097 0.00000 0.10544 -0.04447 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00469 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10544 0.00469 0.00000 0.84712 0.00645 0.00000 0.00364 0.00006 -0.04447 -0.00050 0.00000 0.00645 1.11088 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02957 0.01300 0.01685 0.01051 0.01111 -0.00914 -0.00411 0.02957 0.00249 0.02970 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02970 1.84474 -0.04743 -0.00092 0.05437 -0.00635 -0.00981 0.01685 -0.02818 -0.04743 1.82081 0.09498 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00092 0.09498 1.76863 -0.00988 0.00154 0.02757 0.01111 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15437462022873E+00 -1.54775897917852E-15 1.22913240300880E-01 8.52975354074217E+00 1.54055407757042E-15 -5.61942939037092E-01 1.07127448549482E+01 -3.76425966273307E+00 5.75495073720876E-01 1.49291353053476E+01 -3.60883633170096E+00 -6.83094151628390E-01 1.07127448549482E+01 3.76425966273307E+00 5.75495073720876E-01 1.49291353053476E+01 3.60883633170096E+00 -6.83094151628389E-01 1.71530074565300E+01 -4.11192411457986E-16 2.13877631530015E-01 2.13775054475745E+01 3.88196160177909E-16 -8.71749566696279E-01 1.05540621809380E+01 2.15763270452191E+00 3.76100169240093E+00 9.80709587584022E+00 1.76072903668453E-15 2.85340922741986E+00 1.05540621809380E+01 -2.15763270452191E+00 3.76100169240093E+00 Reduced coordinates (xred) 1.63479503873489E-01 1.63479503873489E-01 4.06848718699710E-03 3.35655785641906E-01 3.35655785641906E-01 -1.86005807161162E-02 6.78116785991143E-01 1.65001311968828E-01 1.90491628719723E-02 8.33443617499278E-01 3.41514279217334E-01 -2.26107439410892E-02 1.65001311968827E-01 6.78116785991143E-01 1.90491628719723E-02 3.41514279217335E-01 8.33443617499278E-01 -2.26107439410891E-02 6.74990920481166E-01 6.74990920481166E-01 7.07945215124983E-03 8.41229861073501E-01 8.41229861073501E-01 -2.88553286341821E-02 2.68258595087393E-01 5.62370804961614E-01 1.24490959300648E-01 3.85920701617860E-01 3.85920701617860E-01 9.44492135476951E-02 5.62370804961613E-01 2.68258595087392E-01 1.24490959300648E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.07241E-04 1.28841E-04 (free atoms) 5.98777664389513E-05 -1.57433731860628E-21 -4.13229510027339E-05 -1.04999514696613E-04 -6.78296906522102E-21 -7.16961420497522E-05 4.09211804819415E-05 -1.20224323741628E-04 -1.51856000557831E-04 5.79276475230314E-05 1.88610410488309E-06 6.75257931731104E-05 4.09211804819415E-05 1.20224323741628E-04 -1.51856000557831E-04 5.79276475230314E-05 -1.88610410488309E-06 6.75257931731104E-05 -3.09123889833811E-05 9.14889975102252E-22 6.27170548622924E-06 2.77727979020831E-05 -1.80946021718742E-21 2.89010015303698E-05 3.04251233076422E-05 -4.42580976435678E-05 3.26873657490867E-04 -2.10286563286271E-04 1.11029188416662E-20 -4.07240514176406E-04 3.04251233076422E-05 4.42580976435678E-05 3.26873657490867E-04 Reduced forces (fred) -7.60813029511225E-04 -7.60813029511225E-04 1.24840943896136E-03 1.33413458157270E-03 1.33413458157270E-03 2.16601521188802E-03 -1.40192478398198E-03 3.62027368122829E-04 4.58772812345311E-03 -7.22197995497198E-04 -7.49871242402311E-04 -2.04002462372753E-03 3.62027368122829E-04 -1.40192478398198E-03 4.58772812345311E-03 -7.49871242402311E-04 -7.22197995497198E-04 -2.04002462372753E-03 3.92775978640653E-04 3.92775978640653E-04 -1.89474762508523E-04 -3.52884012990530E-04 -3.52884012990530E-04 -8.73129392515148E-04 -7.11265977597502E-04 -6.19034845780914E-05 -9.87519403762869E-03 2.67192259822265E-03 2.67192259822265E-03 1.23031605799805E-02 -6.19034845780914E-05 -7.11265977597502E-04 -9.87519403762869E-03 Scale of Primitive Cell (acell) [bohr] 1.46721736268252E+01 1.46721736268252E+01 3.02110427418111E+01 Real space primitive translations (rprimd) [bohr] 1.27061023608306E+01 -7.33608681341260E+00 0.00000000000000E+00 1.27061023608306E+01 7.33608681341260E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110427418111E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212808247168E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718508354547E+01 1.46718508354547E+01 3.02110427418111E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.62142170742573E-06 0.00000000000000E+00 -5.08055996377625E-08 0.00000000000000E+00 1.05758081745205E-06 0.00000000000000E+00 -5.08055996377625E-08 0.00000000000000E+00 -3.66877999523782E-07 Total energy (etotal) [Ha]= -6.97162118794026E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.49777E-09 Relative = 2.14838E-11 --- Iteration: (143/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211926553 -6.972E+01 9.231E-09 1.769E-05 1.971E-04 4.272E-04 ETOT 2 -69.716211890296 3.626E-08 8.006E-09 4.321E-06 1.668E-04 3.892E-04 ETOT 3 -69.716211881389 8.907E-09 7.913E-09 2.447E-07 6.099E-05 4.049E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.099E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.47953930E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.23218149E-07 sigma(3 1)= -5.24479222E-08 sigma(3 3)= -4.80364327E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51416238 2 1.90945 1.58078531 3 1.90945 1.51769064 4 1.90945 1.53052097 5 1.90945 1.51769064 6 1.90945 1.53052097 7 1.90945 1.50565379 8 1.90945 1.52838214 9 1.41465 4.63936540 10 1.50737 2.68863040 11 1.41465 4.63936540 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430899165813352 Compensation charge over fine fft grid = 0.430910360393962 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39959 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87959 5.49118 0.00555 -0.00592 -0.00271 -0.03973 0.04243 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31038 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30034 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29683 0.01461 -0.03973 1.31038 -0.00297 -0.00585 -2.09329 0.01476 0.03001 -0.01553 0.04243 -0.00297 1.30034 -0.00134 0.01476 -2.04176 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29683 0.03001 0.00767 -2.02429 Augmentation waves occupancies Rhoij: Atom # 1 1.46739 -0.01096 0.00000 0.10550 -0.04451 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00470 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10550 0.00470 0.00000 0.84706 0.00645 0.00000 0.00364 0.00006 -0.04451 -0.00050 0.00000 0.00645 1.11088 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01301 0.01685 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02970 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01301 0.02970 1.84475 -0.04744 -0.00092 0.05437 -0.00635 -0.00981 0.01685 -0.02819 -0.04744 1.82082 0.09498 -0.00624 0.03454 0.00152 0.01050 -0.01306 -0.00092 0.09498 1.76862 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15444107846041E+00 -1.39771348696374E-15 1.22945895664032E-01 8.52985022193212E+00 1.74750304822883E-15 -5.61965518136656E-01 1.07127874036130E+01 -3.76428652404416E+00 5.75551651737511E-01 1.49291268658704E+01 -3.60888545923211E+00 -6.83218665294014E-01 1.07127874036130E+01 3.76428652404416E+00 5.75551651737509E-01 1.49291268658704E+01 3.60888545923211E+00 -6.83218665294014E-01 1.71529749585018E+01 -1.37321252847849E-15 2.13762905401639E-01 2.13775133112929E+01 -1.96226615735989E-15 -8.71712816455557E-01 1.05539559759120E+01 2.15761963758650E+00 3.76108766112681E+00 9.80710358378196E+00 4.29497901649435E-15 2.85344119821022E+00 1.05539559759120E+01 -2.15761963758650E+00 3.76108766112681E+00 Reduced coordinates (xred) 1.63482116605743E-01 1.63482116605742E-01 4.06956803351580E-03 3.35659585074246E-01 3.35659585074247E-01 -1.86013278133052E-02 6.78120280822188E-01 1.65001153042998E-01 1.90510353428042E-02 8.33446621115433E-01 3.41510593592556E-01 -2.26148650604793E-02 1.65001153042997E-01 6.78120280822188E-01 1.90510353428042E-02 3.41510593592557E-01 8.33446621115433E-01 -2.26148650604793E-02 6.74989631418814E-01 6.74989631418814E-01 7.07565455418833E-03 8.41230157774376E-01 8.41230157774375E-01 -2.88541117464191E-02 2.68255302323940E-01 5.62365726555995E-01 1.24493803020463E-01 3.85920999087222E-01 3.85920999087223E-01 9.44502703651499E-02 5.62365726555995E-01 2.68255302323939E-01 1.24493803020463E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.04948E-04 1.28186E-04 (free atoms) 6.09803702575599E-05 2.99175198694196E-22 -4.51662975091006E-05 -1.05559395668934E-04 6.96922334840385E-21 -6.67781143741419E-05 4.04059654012451E-05 -1.24220256320083E-04 -1.50334830783063E-04 5.78117238402978E-05 3.81551166360840E-06 6.97445098440825E-05 4.04059654012451E-05 1.24220256320083E-04 -1.50334830783063E-04 5.78117238402978E-05 -3.81551166360840E-06 6.97445098440825E-05 -3.33800204538838E-05 -2.28079081861102E-21 4.58270226950126E-06 2.77077085558430E-05 7.00245778819600E-22 3.06630627664791E-05 3.42927241187413E-05 -3.99566008845872E-05 3.21413537559634E-04 -2.14769489411154E-04 -1.18993591152428E-20 -4.04947786394045E-04 3.42927241187413E-05 3.99566008845872E-05 3.21413537559634E-04 Reduced forces (fred) -7.74822838233405E-04 -7.74822838233405E-04 1.36452096521092E-03 1.34124850683842E-03 1.34124850683842E-03 2.01743649814134E-03 -1.42469293831071E-03 3.97888258000577E-04 4.54177206718335E-03 -7.06570766674474E-04 -7.62552617126305E-04 -2.10705439983065E-03 3.97888258000577E-04 -1.42469293831071E-03 4.54177206718335E-03 -7.62552617126305E-04 -7.06570766674474E-04 -2.10705439983065E-03 4.24129963119747E-04 4.24129963119747E-04 -1.38448216234554E-04 -3.52056986428691E-04 -3.52056986428691E-04 -9.26363113868452E-04 -7.28851966785647E-04 -1.42601772186830E-04 -9.71023826813258E-03 2.72888315778731E-03 2.72888315778731E-03 1.22338950683105E-02 -1.42601772186829E-04 -7.28851966785646E-04 -9.71023826813258E-03 Scale of Primitive Cell (acell) [bohr] 1.46721738491263E+01 1.46721738491263E+01 3.02110431995447E+01 Real space primitive translations (rprimd) [bohr] 1.27061025533434E+01 -7.33608692456314E+00 0.00000000000000E+00 1.27061025533434E+01 7.33608692456314E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110431995447E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212833847222E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718510577509E+01 1.46718510577509E+01 3.02110431995447E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.47953929943252E-06 0.00000000000000E+00 -5.24479221540004E-08 0.00000000000000E+00 9.23218149072189E-07 0.00000000000000E+00 -5.24479221540004E-08 0.00000000000000E+00 -4.80364326844350E-07 Total energy (etotal) [Ha]= -6.97162118813892E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.98668E-09 Relative =-2.84966E-11 --- Iteration: (144/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212133911 -6.972E+01 1.243E-08 1.336E-04 6.553E-04 6.803E-04 ETOT 2 -69.716211911289 2.226E-07 5.302E-09 2.481E-05 5.581E-04 4.374E-04 ETOT 3 -69.716211870835 4.045E-08 8.490E-09 1.668E-06 1.163E-04 4.497E-04 ETOT 4 -69.716211873307 -2.472E-09 1.047E-09 1.351E-06 5.511E-05 4.210E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.511E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.61815225E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.05805828E-06 sigma(3 1)= -6.23326973E-08 sigma(3 3)= -3.28423433E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51460270 2 1.90945 1.58057028 3 1.90945 1.51748196 4 1.90945 1.52998771 5 1.90945 1.51748196 6 1.90945 1.52998771 7 1.90945 1.50507784 8 1.90945 1.52801947 9 1.41465 4.63993163 10 1.50737 2.68875422 11 1.41465 4.63993163 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430926968691166 Compensation charge over fine fft grid = 0.430986664092071 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39957 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01419 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49119 0.00555 -0.00592 -0.00271 -0.03973 0.04243 0.01939 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31039 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30035 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01461 -0.03973 1.31039 -0.00297 -0.00585 -2.09333 0.01477 0.03001 -0.01553 0.04243 -0.00297 1.30035 -0.00134 0.01477 -2.04178 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29684 0.03001 0.00768 -2.02432 Augmentation waves occupancies Rhoij: Atom # 1 1.46746 -0.01095 0.00000 0.10554 -0.04458 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00470 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27492 0.00000 0.00000 0.00906 0.00000 0.00000 0.10554 0.00470 0.00000 0.84697 0.00646 0.00000 0.00364 0.00006 -0.04458 -0.00052 0.00000 0.00646 1.11090 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01303 0.01684 0.01049 0.01112 -0.00914 -0.00410 0.02956 0.00249 0.02971 -0.02819 -0.01305 0.00145 -0.00129 -0.00059 0.01303 0.02971 1.84481 -0.04746 -0.00092 0.05437 -0.00636 -0.00981 0.01684 -0.02819 -0.04746 1.82088 0.09498 -0.00625 0.03453 0.00152 0.01049 -0.01305 -0.00092 0.09498 1.76860 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00625 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00636 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15474434050610E+00 -9.09122754752021E-17 1.22986143886550E-01 8.53018625676349E+00 2.21277118612107E-16 -5.61983004278058E-01 1.07129658308939E+01 -3.76443571661939E+00 5.75720009142233E-01 1.49291246118863E+01 -3.60911024565182E+00 -6.83714887761369E-01 1.07129658308939E+01 3.76443571661939E+00 5.75720009142233E-01 1.49291246118863E+01 3.60911024565182E+00 -6.83714887761369E-01 1.71526963445362E+01 1.83801078094855E-16 2.13327904122784E-01 2.13774084931691E+01 -3.62541391110948E-16 -8.71236603525701E-01 1.05536499134914E+01 2.15757155806924E+00 3.76134032300679E+00 9.80714951082594E+00 -4.46933214673869E-18 2.85353048499164E+00 1.05536499134914E+01 -2.15757155806924E+00 3.76134032300679E+00 Reduced coordinates (xred) 1.63493998835756E-01 1.63493998835756E-01 4.07089898698276E-03 3.35672702730534E-01 3.35672702730534E-01 -1.86019007549945E-02 6.78137256993609E-01 1.64997954002455E-01 1.90566020523808E-02 8.33461590545332E-01 3.41495076760590E-01 -2.26312831349547E-02 1.64997954002455E-01 6.78137256993609E-01 1.90566020523808E-02 3.41495076760590E-01 8.33461590545332E-01 -2.26312831349547E-02 6.74978455074343E-01 6.74978455074343E-01 7.06125357983171E-03 8.41225768146282E-01 8.41225768146282E-01 -2.88383397888041E-02 2.68246450853995E-01 5.62350228632260E-01 1.24502127042462E-01 3.85922684838352E-01 3.85922684838352E-01 9.44531960559121E-02 5.62350228632260E-01 2.68246450853995E-01 1.24502127042462E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.20975E-04 1.35526E-04 (free atoms) 6.14247861048185E-05 3.85917389193910E-21 -4.20622785629764E-05 -1.03581966305469E-04 9.32859889906519E-22 -7.34573645308336E-05 3.20717479377833E-05 -1.24282920930932E-04 -1.67060941167825E-04 5.82822606301280E-05 7.73780578345440E-06 8.24076248220395E-05 3.20717479377833E-05 1.24282920930932E-04 -1.67060941167825E-04 5.82822606301280E-05 -7.73780578345439E-06 8.24076248220395E-05 -3.46717485780777E-05 2.87846002943477E-21 1.69276673130510E-05 2.83777596054366E-05 5.45466938897009E-21 2.90174677446260E-05 6.30278247359066E-05 -3.50885343384185E-05 3.29927898602127E-04 -2.58312497434344E-04 -2.02236734157481E-20 -4.20974656476550E-04 6.30278247359066E-05 3.50885343384185E-05 3.29927898602127E-04 Reduced forces (fred) -7.80469877344451E-04 -7.80469877344451E-04 1.27074571491063E-03 1.31612350101752E-03 1.31612350101752E-03 2.21922431202641E-03 -1.31925764500064E-03 5.04243551617895E-04 5.04708689996673E-03 -6.83775380103459E-04 -7.97305847521200E-04 -2.48962109748243E-03 5.04243551617894E-04 -1.31925764500064E-03 5.04708689996673E-03 -7.97305847521200E-04 -6.83775380103459E-04 -2.48962109748243E-03 4.40542931869114E-04 4.40542931869114E-04 -5.11402649509012E-04 -3.60570837328939E-04 -3.60570837328939E-04 -8.76648247641473E-04 -1.05825087602679E-03 -5.43425637977759E-04 -9.96746913628097E-03 3.28214611679871E-03 3.28214611679871E-03 1.27180875378068E-02 -5.43425637977759E-04 -1.05825087602679E-03 -9.96746913628097E-03 Scale of Primitive Cell (acell) [bohr] 1.46721784695735E+01 1.46721784695735E+01 3.02110527133722E+01 Real space primitive translations (rprimd) [bohr] 1.27061065546507E+01 -7.33608923478676E+00 0.00000000000000E+00 1.27061065546507E+01 7.33608923478676E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110527133722E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213365935248E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718556780965E+01 1.46718556780965E+01 3.02110527133722E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.61815225492966E-06 0.00000000000000E+00 -6.23326973353308E-08 0.00000000000000E+00 1.05805827503791E-06 0.00000000000000E+00 -6.23326973353308E-08 0.00000000000000E+00 -3.28423433067283E-07 Total energy (etotal) [Ha]= -6.97162118733071E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 8.08210E-09 Relative = 1.15929E-10 --- Iteration: (145/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211960627 -6.972E+01 3.707E-09 2.707E-05 3.804E-04 5.070E-04 ETOT 2 -69.716211890272 7.036E-08 1.514E-09 1.942E-06 3.358E-04 3.759E-04 ETOT 3 -69.716211888082 2.190E-09 1.102E-09 9.697E-08 5.160E-05 4.077E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 5.160E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.53516828E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.67233914E-07 sigma(3 1)= -6.34858343E-08 sigma(3 3)= -4.38997571E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51461349 2 1.90945 1.58077285 3 1.90945 1.51750116 4 1.90945 1.53022929 5 1.90945 1.51750116 6 1.90945 1.53022929 7 1.90945 1.50537922 8 1.90945 1.52804118 9 1.41465 4.63938293 10 1.50737 2.68868582 11 1.41465 4.63938293 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430977841412762 Compensation charge over fine fft grid = 0.430974302107021 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39966 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13704 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04243 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03973 1.31037 -0.00297 -0.00585 -2.09321 0.01477 0.03001 -0.01553 0.04243 -0.00297 1.30033 -0.00134 0.01477 -2.04167 0.00768 -0.00708 0.01940 -0.00585 -0.00134 1.29682 0.03001 0.00768 -2.02420 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10557 -0.04452 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27494 0.00000 0.00000 0.00906 0.00000 0.00000 0.10557 0.00471 0.00000 0.84701 0.00645 0.00000 0.00364 0.00006 -0.04452 -0.00051 0.00000 0.00645 1.11093 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01302 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01302 0.02971 1.84478 -0.04746 -0.00093 0.05437 -0.00635 -0.00981 0.01684 -0.02819 -0.04746 1.82083 0.09499 -0.00624 0.03454 0.00152 0.01050 -0.01306 -0.00093 0.09499 1.76860 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15461960268587E+00 4.41485958978618E-16 1.22954352571246E-01 8.53000772227689E+00 -4.02560872809970E-16 -5.61936848844143E-01 1.07128851888235E+01 -3.76438404263645E+00 5.75593886086398E-01 1.49291526969276E+01 -3.60900868661271E+00 -6.83487643019466E-01 1.07128851888235E+01 3.76438404263645E+00 5.75593886086398E-01 1.49291526969276E+01 3.60900868661271E+00 -6.83487643019466E-01 1.71527898956717E+01 1.93236213714615E-15 2.13558156410002E-01 2.13774193733948E+01 1.16266933892961E-15 -8.71363284607206E-01 1.05538104070173E+01 2.15759864175864E+00 3.76119627218843E+00 9.80712419858520E+00 1.08496524438130E-15 2.85349784542581E+00 1.05538104070173E+01 -2.15759864175864E+00 3.76119627218843E+00 Reduced coordinates (xred) 1.63489100404944E-01 1.63489100404944E-01 4.06984693214179E-03 3.35665698024609E-01 3.35665698024609E-01 -1.86003741429207E-02 6.78130603819770E-01 1.64998312786669E-01 1.90524285026094E-02 8.33455825573198E-01 3.41503125013206E-01 -2.26237626316461E-02 1.64998312786669E-01 6.78130603819769E-01 1.90524285026094E-02 3.41503125013206E-01 8.33455825573197E-01 -2.26237626316461E-02 6.74982178311936E-01 6.74982178311936E-01 7.06887547714484E-03 8.41226248505668E-01 8.41226248505668E-01 -2.88425347820421E-02 2.68250937187269E-01 5.62358425061995E-01 1.24497366619692E-01 3.85921712724245E-01 3.85921712724245E-01 9.44521215330713E-02 5.62358425061995E-01 2.68250937187269E-01 1.24497366619692E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.07705E-04 1.25953E-04 (free atoms) 6.37781634866370E-05 3.94893065701676E-22 -4.40126529463361E-05 -9.94956723919210E-05 -5.71932275101848E-21 -7.11771297886250E-05 2.77025782218743E-05 -1.04989727221509E-04 -1.37748742769689E-04 5.70561870619727E-05 4.01655614574668E-06 7.52210518173572E-05 2.77025782218743E-05 1.04989727221509E-04 -1.37748742769689E-04 5.70561870619727E-05 -4.01655614574668E-06 7.52210518173572E-05 -2.86846503955591E-05 -3.07571015862883E-21 1.12497660855325E-05 3.07241728483108E-05 9.28178871955424E-24 2.80677266569964E-05 5.60180736223071E-05 -2.56547814977465E-05 3.04316561219452E-04 -2.47875691359776E-04 -4.39479866941855E-22 -4.07705450541808E-04 5.60180736223071E-05 2.56547814977465E-05 3.04316561219452E-04 Reduced forces (fred) -8.10372090826162E-04 -8.10372090826162E-04 1.32966849569250E-03 1.26420253667683E-03 1.26420253667683E-03 2.15033588657212E-03 -1.12220584870995E-03 4.18222070950672E-04 4.16153427073413E-03 -6.95496134944467E-04 -7.54427759890389E-04 -2.27250702056848E-03 4.18222070950672E-04 -1.12220584870995E-03 4.16153427073413E-03 -7.54427759890389E-04 -6.95496134944467E-04 -2.27250702056848E-03 3.64470201788378E-04 3.64470201788378E-04 -3.39867255129588E-04 -3.90384589785291E-04 -3.90384589785291E-04 -8.47955516951482E-04 -8.99977322941483E-04 -5.23565813570258E-04 -9.19372310195328E-03 3.14953475125212E-03 3.14953475125212E-03 1.23172100933917E-02 -5.23565813570258E-04 -8.99977322941483E-04 -9.19372310195328E-03 Scale of Primitive Cell (acell) [bohr] 1.46721775589587E+01 1.46721775589587E+01 3.02110508383519E+01 Real space primitive translations (rprimd) [bohr] 1.27061057660582E+01 -7.33608877947934E+00 0.00000000000000E+00 1.27061057660582E+01 7.33608877947934E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110508383519E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213261069344E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718547675016E+01 1.46718547675016E+01 3.02110508383519E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.53516827792939E-06 0.00000000000000E+00 -6.34858343386755E-08 0.00000000000000E+00 9.67233913963427E-07 0.00000000000000E+00 -6.34858343386755E-08 0.00000000000000E+00 -4.38997571169101E-07 Total energy (etotal) [Ha]= -6.97162118880824E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.47753E-08 Relative =-2.11935E-10 --- Iteration: (146/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213759447 -6.972E+01 1.091E-07 9.371E-04 2.024E-03 2.080E-03 ETOT 2 -69.716212004143 1.755E-06 5.439E-09 1.542E-04 1.822E-03 2.844E-04 ETOT 3 -69.716211790901 2.132E-07 2.771E-08 2.389E-05 5.311E-04 4.460E-04 ETOT 4 -69.716211763222 2.768E-08 7.779E-09 9.263E-06 1.666E-04 3.354E-04 ETOT 5 -69.716211760347 2.874E-09 1.434E-09 7.747E-07 5.552E-05 3.091E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 5.552E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.67244975E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19712112E-06 sigma(3 1)= -3.17777141E-08 sigma(3 3)= -3.03134624E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419776 2 1.90945 1.58110796 3 1.90945 1.51752839 4 1.90945 1.53047271 5 1.90945 1.51752839 6 1.90945 1.53047271 7 1.90945 1.50439915 8 1.90945 1.52855199 9 1.41465 4.63966449 10 1.50737 2.68840049 11 1.41465 4.63966449 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430964436809229 Compensation charge over fine fft grid = 0.430972033472879 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09574 33.39970 0.00000 -0.00086 -0.00110 0.00000 0.00629 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13624 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85882 0.00000 0.00000 -0.00098 0.00629 0.00000 -1.13704 -0.00003 0.00000 8.87281 0.00023 -0.00106 0.01416 0.00000 -0.00003 -1.13624 0.00000 0.00023 8.86362 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01460 -0.01552 -0.00709 -1.87960 5.49121 0.00555 -0.00592 -0.00271 -0.03970 0.04242 0.01943 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31039 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30037 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01460 -0.03970 1.31039 -0.00296 -0.00585 -2.09336 0.01473 0.03002 -0.01552 0.04242 -0.00296 1.30037 -0.00134 0.01473 -2.04188 0.00767 -0.00709 0.01943 -0.00585 -0.00134 1.29685 0.03002 0.00767 -2.02438 Augmentation waves occupancies Rhoij: Atom # 1 1.46736 -0.01095 0.00000 0.10564 -0.04437 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00473 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27506 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00473 0.00000 0.84736 0.00642 0.00000 0.00364 0.00006 -0.04437 -0.00048 0.00000 0.00642 1.11090 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02956 0.01294 0.01684 0.01055 0.01111 -0.00914 -0.00411 0.02956 0.00249 0.02969 -0.02819 -0.01308 0.00144 -0.00129 -0.00059 0.01294 0.02969 1.84460 -0.04734 -0.00089 0.05436 -0.00634 -0.00982 0.01684 -0.02819 -0.04734 1.82074 0.09498 -0.00623 0.03454 0.00153 0.01055 -0.01308 -0.00089 0.09498 1.76869 -0.00989 0.00154 0.02757 0.01111 0.00144 0.05436 -0.00623 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00634 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15404472310494E+00 -8.80034370003121E-17 1.22702378193727E-01 8.52916815319423E+00 1.69027551906987E-16 -5.61989503271523E-01 1.07124336595446E+01 -3.76394795221113E+00 5.75123427534720E-01 1.49292832570087E+01 -3.60849150296696E+00 -6.82258494416110E-01 1.07124336595446E+01 3.76394795221113E+00 5.75123427534720E-01 1.49292832570087E+01 3.60849150296696E+00 -6.82258494416110E-01 1.71532654675123E+01 -3.80035751244110E-16 2.14783714631018E-01 2.13775026895894E+01 -3.95545167672425E-16 -8.71862025344477E-01 1.05546906496158E+01 2.15777184931295E+00 3.76041526582937E+00 9.80690292005495E+00 -4.75463142273004E-17 2.85312312272619E+00 1.05546906496158E+01 -2.15777184931295E+00 3.76041526582937E+00 Reduced coordinates (xred) 1.63466427123909E-01 1.63466427123909E-01 4.06150519196371E-03 3.35632555082261E-01 3.35632555082261E-01 -1.86021112138729E-02 6.78082901367148E-01 1.65010215270643E-01 1.90368501518714E-02 8.33425453442561E-01 3.41543405207527E-01 -2.25830701745440E-02 1.65010215270643E-01 6.78082901367148E-01 1.90368501518714E-02 3.41543405207527E-01 8.33425453442561E-01 -2.25830701745440E-02 6.75000681597462E-01 6.75000681597462E-01 7.10943980845948E-03 8.41229264110323E-01 8.41229264110323E-01 -2.88590343132699E-02 2.68273686716814E-01 5.62404692981143E-01 1.24471476029520E-01 3.85912884513719E-01 3.85912884513719E-01 9.44396885117304E-02 5.62404692981143E-01 2.68273686716814E-01 1.24471476029520E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.09103E-04 1.19576E-04 (free atoms) 4.38551470358668E-05 -2.37756114259579E-21 -2.99265436632938E-05 -1.04372755602475E-04 1.39604376450421E-21 -6.85766647978229E-05 6.79576656738313E-05 -1.67387805830582E-04 -1.45100052559332E-04 3.97203610418892E-05 -1.17891684224645E-05 5.40497791259869E-05 6.79576656738313E-05 1.67387805830582E-04 -1.45100052559332E-04 3.97203610418892E-05 1.17891684224645E-05 5.40497791259869E-05 -1.12874719231939E-05 -3.94171354363691E-21 -1.69037071685426E-06 2.69002600611672E-05 -2.54833824141026E-21 3.16846083890828E-05 -2.33223279626415E-05 -1.82091475416982E-04 2.79856463312642E-04 -1.23806577077523E-04 -5.25796891845981E-21 -3.09103408969707E-04 -2.33223279626415E-05 1.82091475416982E-04 2.79856463312642E-04 Reduced forces (fred) -5.57228310823854E-04 -5.57228310823854E-04 9.04112614670607E-04 1.32617168636632E-03 1.32617168636632E-03 2.07177375420725E-03 -2.09144974566822E-03 3.64494630457183E-04 4.38362643492192E-03 -5.91177679461006E-04 -4.18204853019566E-04 -1.63290113545262E-03 3.64494630457182E-04 -2.09144974566822E-03 4.38362643492192E-03 -4.18204853019566E-04 -5.91177679461006E-04 -1.63290113545262E-03 1.43419856923270E-04 1.43419856923270E-04 5.10678916273328E-05 -3.41797656324066E-04 -3.41797656324066E-04 -9.57225614082659E-04 -1.03950358880980E-03 1.63217570569834E-03 -8.45476048369743E-03 1.57309995466141E-03 1.57309995466141E-03 9.33834172203371E-03 1.63217570569834E-03 -1.03950358880980E-03 -8.45476048369743E-03 Scale of Primitive Cell (acell) [bohr] 1.46721821457600E+01 1.46721821457600E+01 3.02110602829000E+01 Real space primitive translations (rprimd) [bohr] 1.27061097382282E+01 -7.33609107287999E+00 0.00000000000000E+00 1.27061097382282E+01 7.33609107287999E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110602829000E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213789282988E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718593542020E+01 1.46718593542020E+01 3.02110602829000E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.67244975287554E-06 0.00000000000000E+00 -3.17777141429839E-08 0.00000000000000E+00 1.19712111722775E-06 0.00000000000000E+00 -3.17777141429839E-08 0.00000000000000E+00 -3.03134624288334E-07 Total energy (etotal) [Ha]= -6.97162117603474E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.27735E-07 Relative = 1.83221E-09 --- Iteration: (147/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213535718 -6.972E+01 7.112E-08 7.297E-04 1.574E-03 1.597E-03 ETOT 2 -69.716212107390 1.428E-06 1.743E-08 1.276E-04 1.330E-03 4.215E-04 ETOT 3 -69.716211888911 2.185E-07 1.446E-08 9.568E-06 2.839E-04 4.563E-04 ETOT 4 -69.716211900177 -1.127E-08 1.897E-09 7.027E-06 1.206E-04 3.959E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.206E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.70835284E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.20747343E-06 sigma(3 1)= -5.36337044E-08 sigma(3 3)= -2.08686758E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51417047 2 1.90945 1.58135308 3 1.90945 1.51752815 4 1.90945 1.53050499 5 1.90945 1.51752815 6 1.90945 1.53050499 7 1.90945 1.50565961 8 1.90945 1.52803829 9 1.41465 4.63951357 10 1.50737 2.68865625 11 1.41465 4.63951357 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430915559319895 Compensation charge over fine fft grid = 0.431049667580228 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39952 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87275 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87961 5.49123 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31042 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30038 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29688 0.01461 -0.03973 1.31042 -0.00296 -0.00585 -2.09351 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30038 -0.00134 0.01475 -2.04198 0.00767 -0.00708 0.01940 -0.00585 -0.00134 1.29688 0.03002 0.00767 -2.02450 Augmentation waves occupancies Rhoij: Atom # 1 1.46744 -0.01095 0.00000 0.10559 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10559 0.00471 0.00000 0.84711 0.00645 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00645 1.11091 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02955 0.01300 0.01683 0.01051 0.01112 -0.00914 -0.00411 0.02955 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02971 1.84475 -0.04741 -0.00090 0.05437 -0.00635 -0.00981 0.01683 -0.02819 -0.04741 1.82086 0.09499 -0.00624 0.03453 0.00152 0.01051 -0.01306 -0.00090 0.09499 1.76865 -0.00988 0.00153 0.02756 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15453080154931E+00 9.74009496661875E-16 1.22885115401070E-01 8.52982163530983E+00 -2.45123825950907E-15 -5.61906354654702E-01 1.07127961970136E+01 -3.76430061866093E+00 5.75461678323064E-01 1.49292146831834E+01 -3.60890465543627E+00 -6.83217847269377E-01 1.07127961970136E+01 3.76430061866092E+00 5.75461678323064E-01 1.49292146831834E+01 3.60890465543627E+00 -6.83217847269377E-01 1.71528980905741E+01 3.92262028858982E-15 2.13766843778153E-01 2.13774476990207E+01 4.89490019075675E-15 -8.71420834498175E-01 1.05539625175050E+01 2.15765542776553E+00 3.76102719618870E+00 9.80703635668087E+00 -5.10762533472043E-16 2.85345005739617E+00 1.05539625175050E+01 -2.15765542776553E+00 3.76102719618870E+00 Reduced coordinates (xred) 1.63485576567057E-01 1.63485576567057E-01 4.06755441749532E-03 3.35658314903513E-01 3.35658314903513E-01 -1.85993614249763E-02 6.78121294036604E-01 1.65000467034956E-01 1.90480489367866E-02 8.33451024500376E-01 3.41512593178624E-01 -2.26148281970690E-02 1.65000467034956E-01 6.78121294036604E-01 1.90480489367866E-02 3.41512593178624E-01 8.33451024500375E-01 -2.26148281970690E-02 6.74986314480498E-01 6.74986314480498E-01 7.07578185434396E-03 8.41227211819728E-01 8.41227211819729E-01 -2.88444345215600E-02 2.68253004335192E-01 5.62368179938113E-01 1.24491747729149E-01 3.85918186618849E-01 3.85918186618849E-01 9.44505227356688E-02 5.62368179938113E-01 2.68253004335192E-01 1.24491747729149E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.95888E-04 1.38720E-04 (free atoms) 4.90520851674100E-05 6.19461999308369E-23 -3.53359941728492E-05 -1.04308191261696E-04 3.30749060579258E-21 -8.02304836062360E-05 5.29478527477862E-05 -1.57829314759762E-04 -1.87939791965241E-04 4.52788486616275E-05 -1.53310767873082E-07 7.45319426036368E-05 5.29478527477862E-05 1.57829314759762E-04 -1.87939791965241E-04 4.52788486616275E-05 1.53310767873081E-07 7.45319426036368E-05 -2.99527036376337E-05 -3.20998728110317E-21 1.58853743351666E-05 2.35799110145434E-05 -4.05855216866502E-25 2.75109335705037E-05 4.06491572710393E-05 -1.05225053869794E-04 3.47436964724869E-04 -2.16122818643529E-04 -1.14216339076831E-20 -3.95888060853113E-04 4.06491572710393E-05 1.05225053869794E-04 3.47436964724869E-04 Reduced forces (fred) -6.23261094304050E-04 -6.23261094304050E-04 1.06753770842382E-03 1.32535114886073E-03 1.32535114886073E-03 2.42384765505041E-03 -1.83061121149794E-03 4.85088935247789E-04 5.67785963102690E-03 -5.76442645162811E-04 -5.74193241950221E-04 -2.25168871214601E-03 4.85088935247789E-04 -1.83061121149794E-03 5.67785963102690E-03 -5.74193241950221E-04 -5.76442645162811E-04 -2.25168871214601E-03 3.80582288863832E-04 3.80582288863832E-04 -4.79913937959845E-04 -2.99608897203023E-04 -2.99608897203023E-04 -8.31134362225509E-04 -1.28843306038328E-03 2.55447891381012E-04 -1.04964376926771E-02 2.74607988614797E-03 2.74607988614797E-03 1.19601964843035E-02 2.55447891381012E-04 -1.28843306038328E-03 -1.04964376926771E-02 Scale of Primitive Cell (acell) [bohr] 1.46721801984032E+01 1.46721801984032E+01 3.02110562731547E+01 Real space primitive translations (rprimd) [bohr] 1.27061080518172E+01 -7.33609009920160E+00 0.00000000000000E+00 1.27061080518172E+01 7.33609009920160E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110562731547E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213565026357E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718574068881E+01 1.46718574068881E+01 3.02110562731547E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.70835284168991E-06 0.00000000000000E+00 -5.36337043957864E-08 0.00000000000000E+00 1.20747343289704E-06 0.00000000000000E+00 -5.36337043957864E-08 0.00000000000000E+00 -2.08686757925330E-07 Total energy (etotal) [Ha]= -6.97162119001767E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.39829E-07 Relative =-2.00569E-09 --- Iteration: (148/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212072391 -6.972E+01 1.216E-08 7.935E-05 6.133E-04 5.726E-04 ETOT 2 -69.716211894034 1.784E-07 2.106E-09 4.447E-06 5.225E-04 4.499E-04 ETOT 3 -69.716211882230 1.180E-08 9.494E-10 2.506E-07 1.201E-04 4.476E-04 ETOT 4 -69.716211883668 -1.438E-09 4.246E-10 2.024E-07 9.860E-06 4.435E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 9.860E-06 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.54066633E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.95956334E-07 sigma(3 1)= -7.54522125E-08 sigma(3 3)= -4.14186251E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51463494 2 1.90945 1.58073693 3 1.90945 1.51737503 4 1.90945 1.53037114 5 1.90945 1.51737503 6 1.90945 1.53037114 7 1.90945 1.50511540 8 1.90945 1.52807634 9 1.41465 4.63991015 10 1.50737 2.68872189 11 1.41465 4.63991015 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430974295431517 Compensation charge over fine fft grid = 0.430990850895355 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39962 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03974 0.04242 0.01939 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30032 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03974 1.31037 -0.00297 -0.00585 -2.09321 0.01476 0.03001 -0.01553 0.04242 -0.00297 1.30032 -0.00134 0.01476 -2.04166 0.00769 -0.00708 0.01939 -0.00585 -0.00134 1.29682 0.03001 0.00769 -2.02420 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10558 -0.04455 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27495 0.00000 0.00000 0.00906 0.00000 0.00000 0.10558 0.00471 0.00000 0.84703 0.00644 0.00000 0.00364 0.00006 -0.04455 -0.00052 0.00000 0.00644 1.11100 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01302 0.01684 0.01049 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02818 -0.01305 0.00145 -0.00129 -0.00059 0.01302 0.02971 1.84478 -0.04747 -0.00093 0.05438 -0.00635 -0.00981 0.01684 -0.02818 -0.04747 1.82083 0.09500 -0.00624 0.03453 0.00152 0.01049 -0.01305 -0.00093 0.09500 1.76859 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05438 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15468739511181E+00 7.11353630049649E-16 1.22941994303356E-01 8.52998419625752E+00 -6.88575348672434E-15 -5.61728832145089E-01 1.07129201222608E+01 -3.76446557178298E+00 5.75439738248999E-01 1.49292596402004E+01 -3.60900404260992E+00 -6.83421195557644E-01 1.07129201222608E+01 3.76446557178297E+00 5.75439738249001E-01 1.49292596402004E+01 3.60900404260992E+00 -6.83421195557643E-01 1.71528858965381E+01 6.19385235835455E-15 2.13382487901762E-01 2.13774868241074E+01 1.08042042646542E-14 -8.71415922149369E-01 1.05536154075049E+01 2.15767822782431E+00 3.76120811555180E+00 9.80701617297841E+00 -1.67690338718337E-15 2.85368176188302E+00 1.05536154075049E+01 -2.15767822782431E+00 3.76120811555179E+00 Reduced coordinates (xred) 1.63491776146190E-01 1.63491776146190E-01 4.06943806754803E-03 3.35664788736179E-01 3.35664788736179E-01 -1.85934896055947E-02 6.78137568518445E-01 1.64994138844846E-01 1.90473270722470E-02 8.33459758336614E-01 3.41507666647382E-01 -2.26215643005520E-02 1.64994138844847E-01 6.78137568518445E-01 1.90473270722471E-02 3.41507666647381E-01 8.33459758336613E-01 -2.26215643005520E-02 6.74985989212426E-01 6.74985989212427E-01 7.06306111378765E-03 8.41228944090275E-01 8.41228944090276E-01 -2.88442785262783E-02 2.68237852621483E-01 5.62356203512234E-01 1.24497764755873E-01 3.85917480747430E-01 3.85917480747429E-01 9.44582138941056E-02 5.62356203512235E-01 2.68237852621484E-01 1.24497764755873E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.43545E-04 1.32488E-04 (free atoms) 5.63476741758975E-05 1.98743646263212E-21 -4.34980837884124E-05 -9.75999697643576E-05 1.47368731239720E-21 -8.28496839212180E-05 3.00475363684340E-05 -9.44590333102480E-05 -1.34155348347789E-04 4.74443579763015E-05 3.14723854068095E-07 7.50634585778043E-05 3.00475363684340E-05 9.44590333102480E-05 -1.34155348347789E-04 4.74443579763015E-05 -3.14723854068091E-07 7.50634585778043E-05 -3.27309821071605E-05 2.03973292842872E-21 1.92773368360770E-05 2.64727831138810E-05 2.45155090811548E-21 2.06736279619152E-05 7.14050542520983E-05 -4.58541601350364E-05 3.24062656723365E-04 -2.50283402611928E-04 -1.05171392201887E-20 -4.43544730995122E-04 7.14050542520983E-05 4.58541601350363E-05 3.24062656723365E-04 Reduced forces (fred) -7.15959472582696E-04 -7.15959472582696E-04 1.31412275615343E-03 1.24011547767603E-03 1.24011547767603E-03 2.50297588994012E-03 -1.07474697670343E-03 3.11172663996294E-04 4.05297385009140E-03 -6.00524158817643E-04 -6.05141842859751E-04 -2.26774585180579E-03 3.11172663996294E-04 -1.07474697670343E-03 4.05297385009140E-03 -6.05141842859751E-04 -6.00524158817643E-04 -2.26774585180579E-03 4.15883300052517E-04 4.15883300052517E-04 -5.82388574576058E-04 -3.36365965644730E-04 -3.36365965644730E-04 -6.24571994691864E-04 -1.24367030012878E-03 -5.70889953857309E-04 -9.79027291618662E-03 3.18012722886950E-03 3.18012722886950E-03 1.33999517589764E-02 -5.70889953857309E-04 -1.24367030012878E-03 -9.79027291618662E-03 Scale of Primitive Cell (acell) [bohr] 1.46721768382672E+01 1.46721768382672E+01 3.02110493543971E+01 Real space primitive translations (rprimd) [bohr] 1.27061051419394E+01 -7.33608841913358E+00 0.00000000000000E+00 1.27061051419394E+01 7.33608841913358E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110493543971E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213178074915E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718540468260E+01 1.46718540468260E+01 3.02110493543971E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.54066633375888E-06 0.00000000000000E+00 -7.54522124641049E-08 0.00000000000000E+00 9.95956334494925E-07 0.00000000000000E+00 -7.54522124641049E-08 0.00000000000000E+00 -4.14186251366272E-07 Total energy (etotal) [Ha]= -6.97162118836682E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.65085E-08 Relative = 2.36796E-10 --- Iteration: (149/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211940737 -6.972E+01 3.036E-09 2.406E-05 2.960E-04 4.755E-04 ETOT 2 -69.716211893249 4.749E-08 2.413E-10 2.932E-06 2.793E-04 3.922E-04 ETOT 3 -69.716211891844 1.405E-09 5.566E-10 6.462E-07 7.443E-05 4.309E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 7.443E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.55813494E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02616986E-06 sigma(3 1)= -7.04090130E-08 sigma(3 3)= -4.03146390E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419076 2 1.90945 1.58077191 3 1.90945 1.51739448 4 1.90945 1.53052741 5 1.90945 1.51739448 6 1.90945 1.53052741 7 1.90945 1.50515037 8 1.90945 1.52841870 9 1.41465 4.63989776 10 1.50737 2.68859095 11 1.41465 4.63989776 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430974601339649 Compensation charge over fine fft grid = 0.430998981729241 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39963 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87960 5.49119 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31039 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30035 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01461 -0.03973 1.31039 -0.00296 -0.00585 -2.09332 0.01475 0.03001 -0.01553 0.04242 -0.00296 1.30035 -0.00134 0.01475 -2.04178 0.00769 -0.00708 0.01940 -0.00585 -0.00134 1.29684 0.03001 0.00769 -2.02431 Augmentation waves occupancies Rhoij: Atom # 1 1.46747 -0.01095 0.00000 0.10560 -0.04451 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10560 0.00472 0.00000 0.84710 0.00644 0.00000 0.00364 0.00006 -0.04451 -0.00051 0.00000 0.00644 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01300 0.01685 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02971 1.84474 -0.04745 -0.00092 0.05437 -0.00635 -0.00981 0.01685 -0.02818 -0.04745 1.82082 0.09499 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00092 0.09499 1.76862 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15457479776806E+00 2.35044657863185E-16 1.22876866119530E-01 8.52984114573602E+00 -4.71086232632850E-15 -5.61773470033470E-01 1.07128393885909E+01 -3.76436048364355E+00 5.75374666321345E-01 1.49292933039949E+01 -3.60889217116996E+00 -6.83136886776016E-01 1.07128393885909E+01 3.76436048364354E+00 5.75374666321346E-01 1.49292933039949E+01 3.60889217116997E+00 -6.83136886776015E-01 1.71530182480553E+01 8.93330561644224E-15 2.13597312268870E-01 2.13775293084300E+01 9.28293490088470E-15 -8.71577461691721E-01 1.05537293258390E+01 2.15774051588152E+00 3.76106189429483E+00 9.80696888032897E+00 -3.80877784902590E-15 2.85359259183954E+00 1.05537293258390E+01 -2.15774051588152E+00 3.76106189429482E+00 Reduced coordinates (xred) 1.63487338457063E-01 1.63487338457063E-01 4.06728212342181E-03 3.35659145462274E-01 3.35659145462274E-01 -1.85949663613419E-02 6.78127200720424E-01 1.64998117374524E-01 1.90451723624049E-02 8.33453423376916E-01 3.41516601775219E-01 -2.26121525977990E-02 1.64998117374525E-01 6.78127200720423E-01 1.90451723624050E-02 3.41516601775218E-01 8.33453423376917E-01 -2.26121525977989E-02 6.74991169105086E-01 6.74991169105087E-01 7.07017160542672E-03 8.41230580636230E-01 8.41230580636231E-01 -2.88496243521356E-02 2.68238078878614E-01 5.62364908076684E-01 1.24492919544902E-01 3.85915603550469E-01 3.85915603550469E-01 9.44552583643177E-02 5.62364908076685E-01 2.68238078878615E-01 1.24492919544902E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.30888E-04 1.34566E-04 (free atoms) 5.77901684989121E-05 -9.86291390241316E-22 -4.41065316420857E-05 -9.56006283615836E-05 1.94431668693885E-21 -8.50310178000652E-05 3.18870005628706E-05 -1.02253843047958E-04 -1.47101426439255E-04 4.63920862216928E-05 -2.32888623269702E-06 6.60864147527538E-05 3.18870005628706E-05 1.02253843047958E-04 -1.47101426439255E-04 4.63920862216928E-05 2.32888623269702E-06 6.60864147527538E-05 -2.76456876752883E-05 2.69096200111843E-21 1.34597801489426E-05 3.16306872692202E-05 8.22821748585125E-22 2.02425742586891E-05 6.00196764110595E-05 -5.27153154520171E-05 3.44176681437316E-04 -2.42772066122506E-04 -1.05743447051873E-20 -4.30888144467110E-04 6.00196764110595E-05 5.27153154520171E-05 3.44176681437316E-04 Reduced forces (fred) -7.34287987896401E-04 -7.34287987896401E-04 1.33250466014435E-03 1.21471168651430E-03 1.21471168651430E-03 2.56887638309087E-03 -1.15530286403527E-03 3.44983666443644E-04 4.44408864053948E-03 -6.06547666032310E-04 -5.72377833957692E-04 -1.99654002143870E-03 3.44983666443644E-04 -1.15530286403527E-03 4.44408864053948E-03 -5.72377833957692E-04 -6.06547666032310E-04 -1.99654002143870E-03 3.51269029047422E-04 3.51269029047422E-04 -4.06634099423744E-04 -4.01902855000903E-04 -4.01902855000903E-04 -6.11549435623357E-04 -1.14934058243903E-03 -3.75892119621692E-04 -1.03979391453813E-02 3.08468752697793E-03 3.08468752697794E-03 1.30175835443729E-02 -3.75892119621692E-04 -1.14934058243903E-03 -1.03979391453813E-02 Scale of Primitive Cell (acell) [bohr] 1.46721774532745E+01 1.46721774532745E+01 3.02110506207406E+01 Real space primitive translations (rprimd) [bohr] 1.27061056745357E+01 -7.33608872663724E+00 0.00000000000000E+00 1.27061056745357E+01 7.33608872663724E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110506207406E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213248898811E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718546618198E+01 1.46718546618198E+01 3.02110506207406E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.55813494259914E-06 0.00000000000000E+00 -7.04090129938833E-08 0.00000000000000E+00 1.02616985611654E-06 0.00000000000000E+00 -7.04090129938833E-08 0.00000000000000E+00 -4.03146390062266E-07 Total energy (etotal) [Ha]= -6.97162118918440E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.17582E-09 Relative =-1.17273E-10 --- Iteration: (150/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211893516 -6.972E+01 9.772E-10 4.267E-06 1.427E-04 4.222E-04 ETOT 2 -69.716211886548 6.969E-09 5.003E-11 4.729E-07 1.074E-04 4.334E-04 ETOT 3 -69.716211885826 7.219E-10 1.046E-10 1.154E-07 3.285E-05 4.219E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 3.285E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.51486851E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.93918668E-07 sigma(3 1)= -6.86541312E-08 sigma(3 3)= -4.51228547E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419446 2 1.90945 1.58078112 3 1.90945 1.51739901 4 1.90945 1.53082868 5 1.90945 1.51739901 6 1.90945 1.53082868 7 1.90945 1.50514749 8 1.90945 1.52857306 9 1.41465 4.63983862 10 1.50737 2.68863330 11 1.41465 4.63983862 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431001668238481 Compensation charge over fine fft grid = 0.430977982369601 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39960 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30032 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29681 0.01461 -0.03973 1.31036 -0.00296 -0.00585 -2.09318 0.01475 0.03001 -0.01553 0.04242 -0.00296 1.30032 -0.00134 0.01475 -2.04164 0.00769 -0.00708 0.01940 -0.00585 -0.00134 1.29681 0.03001 0.00769 -2.02417 Augmentation waves occupancies Rhoij: Atom # 1 1.46747 -0.01095 0.00000 0.10561 -0.04451 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00472 0.00000 0.84713 0.00644 0.00000 0.00364 0.00006 -0.04451 -0.00051 0.00000 0.00644 1.11097 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02957 0.01299 0.01684 0.01050 0.01112 -0.00914 -0.00410 0.02957 0.00249 0.02971 -0.02818 -0.01305 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84470 -0.04744 -0.00091 0.05437 -0.00635 -0.00981 0.01684 -0.02818 -0.04744 1.82082 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01305 -0.00091 0.09500 1.76858 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15458422539849E+00 -1.61278159081894E-15 1.22865222217269E-01 8.52985667315289E+00 -4.20481188245012E-15 -5.61777659164895E-01 1.07128249840169E+01 -3.76432004909830E+00 5.75375674533332E-01 1.49293194133761E+01 -3.60886116129908E+00 -6.83038153155770E-01 1.07128249840169E+01 3.76432004909829E+00 5.75375674533333E-01 1.49293194133761E+01 3.60886116129909E+00 -6.83038153155767E-01 1.71531387383038E+01 9.36669757909598E-15 2.13532350278548E-01 2.13776330124622E+01 8.15629547280782E-15 -8.71748634796647E-01 1.05536280384077E+01 2.15778834294957E+00 3.76107318693692E+00 9.80689266862598E+00 -3.00594237230366E-15 2.85362206795285E+00 1.05536280384078E+01 -2.15778834294957E+00 3.76107318693690E+00 Reduced coordinates (xred) 1.63487717076711E-01 1.63487717076710E-01 4.06689689461351E-03 3.35659772152424E-01 3.35659772152423E-01 -1.85951058915664E-02 6.78123909672569E-01 1.65000314105218E-01 1.90452066237086E-02 8.33452376200870E-01 3.41519758666736E-01 -2.26088855238428E-02 1.65000314105219E-01 6.78123909672568E-01 1.90452066237086E-02 3.41519758666735E-01 8.33452376200870E-01 -2.26088855238428E-02 6.74995942044330E-01 6.74995942044331E-01 7.06802166288918E-03 8.41234700778256E-01 8.41234700778257E-01 -2.88552916094409E-02 2.68230845909772E-01 5.62364208261047E-01 1.24493299147902E-01 3.85912622545571E-01 3.85912622545571E-01 9.44562384466747E-02 5.62364208261047E-01 2.68230845909772E-01 1.24493299147901E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.21873E-04 1.27846E-04 (free atoms) 5.55051437753526E-05 1.05302070532348E-21 -4.04833919974677E-05 -1.00390735825354E-04 1.57582385528008E-21 -8.12818345342052E-05 4.11018512662792E-05 -1.09919811561153E-04 -1.30253272066901E-04 4.56520738424611E-05 -3.25090734476133E-06 7.01818450891744E-05 4.11018512662792E-05 1.09919811561153E-04 -1.30253272066901E-04 4.56520738424611E-05 3.25090734476133E-06 7.01818450891744E-05 -2.89445807130811E-05 -2.40640941732375E-22 1.86374771328120E-05 3.13048563331101E-05 5.12793390046619E-23 2.57755285930895E-05 4.14846203351926E-05 -1.01531160248367E-04 3.09683936802838E-04 -2.13951774457894E-04 6.52535971914336E-21 -4.21872798844450E-04 4.14846203351926E-05 1.01531160248367E-04 3.09683936802838E-04 Reduced forces (fred) -7.05254189369328E-04 -7.05254189369328E-04 1.22304574784416E-03 1.27557523859869E-03 1.27557523859869E-03 2.45560950303400E-03 -1.32862589401725E-03 2.84137011556223E-04 3.93508801224406E-03 -6.03908991037363E-04 -5.56211103817363E-04 -2.12026717567396E-03 2.84137011556223E-04 -1.32862589401725E-03 3.93508801224406E-03 -5.56211103817363E-04 -6.03908991037363E-04 -2.12026717567396E-03 3.67772884078245E-04 3.67772884078245E-04 -5.63057738819275E-04 -3.97762794127464E-04 -3.97762794127464E-04 -7.78705762752926E-04 -1.27194951057399E-03 2.17733620089895E-04 -9.35587665445728E-03 2.71849372861971E-03 2.71849372861971E-03 1.27452198864684E-02 2.17733620089895E-04 -1.27194951057399E-03 -9.35587665445728E-03 Scale of Primitive Cell (acell) [bohr] 1.46721767683911E+01 1.46721767683911E+01 3.02110492105174E+01 Real space primitive translations (rprimd) [bohr] 1.27061050814267E+01 -7.33608838419556E+00 0.00000000000000E+00 1.27061050814267E+01 7.33608838419556E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110492105174E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213170028030E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718539769515E+01 1.46718539769515E+01 3.02110492105174E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.51486851467127E-06 0.00000000000000E+00 -6.86541311624580E-08 0.00000000000000E+00 9.93918667791275E-07 0.00000000000000E+00 -6.86541311624580E-08 0.00000000000000E+00 -4.51228547098171E-07 Total energy (etotal) [Ha]= -6.97162118858257E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.01827E-09 Relative = 8.63252E-11 --- Iteration: (151/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211924596 -6.972E+01 2.206E-09 1.525E-05 2.019E-04 4.071E-04 ETOT 2 -69.716211899792 2.480E-08 1.813E-10 4.130E-06 1.625E-04 4.107E-04 ETOT 3 -69.716211892880 6.913E-09 3.604E-10 2.140E-07 5.675E-05 4.288E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 5.675E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.52349641E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.84476311E-07 sigma(3 1)= -6.90993169E-08 sigma(3 3)= -4.38079145E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419481 2 1.90945 1.58077071 3 1.90945 1.51739975 4 1.90945 1.53052464 5 1.90945 1.51739975 6 1.90945 1.53052464 7 1.90945 1.50541945 8 1.90945 1.52841814 9 1.41465 4.63986530 10 1.50737 2.68862854 11 1.41465 4.63986530 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431004859741479 Compensation charge over fine fft grid = 0.430994478304582 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39959 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00708 -1.87959 5.49118 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31038 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30034 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29683 0.01461 -0.03973 1.31038 -0.00296 -0.00585 -2.09328 0.01476 0.03001 -0.01552 0.04242 -0.00296 1.30034 -0.00134 0.01476 -2.04173 0.00769 -0.00708 0.01940 -0.00585 -0.00134 1.29683 0.03001 0.00769 -2.02426 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10560 -0.04450 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10560 0.00472 0.00000 0.84710 0.00644 0.00000 0.00364 0.00006 -0.04450 -0.00051 0.00000 0.00644 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01300 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02971 1.84474 -0.04745 -0.00092 0.05437 -0.00635 -0.00981 0.01684 -0.02818 -0.04745 1.82081 0.09499 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00092 0.09499 1.76861 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15455991407809E+00 5.79682086818580E-16 1.22884049506111E-01 8.52981992729694E+00 -6.78747837848936E-15 -5.61766032687761E-01 1.07128317856047E+01 -3.76436419453062E+00 5.75368179641250E-01 1.49292825619699E+01 -3.60889329712027E+00 -6.83152579691129E-01 1.07128317856047E+01 3.76436419453061E+00 5.75368179641251E-01 1.49292825619699E+01 3.60889329712028E+00 -6.83152579691128E-01 1.71529969159359E+01 7.34412489330585E-15 2.13627328843992E-01 2.13775114346279E+01 1.04435052613399E-14 -8.71549114642338E-01 1.05537803264890E+01 2.15772196385165E+00 3.76105150269859E+00 9.80698051819918E+00 -4.87482029723799E-15 2.85358486135185E+00 1.05537803264891E+01 -2.15772196385164E+00 3.76105150269857E+00 Reduced coordinates (xred) 1.63486750755574E-01 1.63486750755574E-01 4.06751984686603E-03 3.35658306363207E-01 3.35658306363206E-01 -1.85947199529669E-02 6.78127146112570E-01 1.64997563238593E-01 1.90449574159710E-02 8.33453067154119E-01 3.41516098122640E-01 -2.26126717625236E-02 1.64997563238593E-01 6.78127146112570E-01 1.90449574159710E-02 3.41516098122639E-01 8.33453067154120E-01 -2.26126717625236E-02 6.74990321358506E-01 6.74990321358507E-01 7.07116508121503E-03 8.41229866933566E-01 8.41229866933568E-01 -2.88486856965918E-02 2.68241346949809E-01 5.62365643657841E-01 1.24492574046813E-01 3.85916056767080E-01 3.85916056767080E-01 9.44550013196614E-02 5.62365643657841E-01 2.68241346949810E-01 1.24492574046813E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.28806E-04 1.32615E-04 (free atoms) 5.54105082195085E-05 1.04278078879461E-21 -4.23168139090719E-05 -9.66311225183063E-05 -2.04919201167528E-21 -8.36411003520390E-05 2.96262208509974E-05 -1.08585875342623E-04 -1.41282543231271E-04 4.61225585332021E-05 -1.77490797250913E-06 6.86980509669114E-05 2.96262208509974E-05 1.08585875342623E-04 -1.41282543231271E-04 4.61225585332021E-05 1.77490797250914E-06 6.86980509669114E-05 -2.75877710132329E-05 -1.64547526477485E-21 1.42737954534937E-05 2.94154906298096E-05 1.19340905332562E-21 2.06164944210715E-05 6.30889099685158E-05 -6.40396859269730E-05 3.32521241521504E-04 -2.38282484023210E-04 -7.89669002186720E-21 -4.28805874127743E-04 6.30889099685158E-05 6.40396859269730E-05 3.32521241521504E-04 Reduced forces (fred) -7.04051781577219E-04 -7.04051781577219E-04 1.27843542284124E-03 1.22780526926962E-03 1.22780526926962E-03 2.52688554779266E-03 -1.17302952327218E-03 4.20161728271479E-04 4.26829411789042E-03 -5.99058992439685E-04 -5.73017227383464E-04 -2.07544032083720E-03 4.20161728271479E-04 -1.17302952327218E-03 4.26829411789042E-03 -5.73017227383464E-04 -5.99058992439685E-04 -2.07544032083720E-03 3.50533138130875E-04 3.50533138130875E-04 -4.31226362300033E-04 -3.73756337008185E-04 -3.73756337008185E-04 -6.22845964238723E-04 -1.27141519057694E-03 -3.31813543046553E-04 -1.00458161836495E-02 3.02764245963225E-03 3.02764245963225E-03 1.29546761290973E-02 -3.31813543046553E-04 -1.27141519057694E-03 -1.00458161836495E-02 Scale of Primitive Cell (acell) [bohr] 1.46721776337543E+01 1.46721776337543E+01 3.02110509923613E+01 Real space primitive translations (rprimd) [bohr] 1.27061058308312E+01 -7.33608881687715E+00 0.00000000000000E+00 1.27061058308312E+01 7.33608881687715E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110509923613E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213269682766E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718548422956E+01 1.46718548422956E+01 3.02110509923613E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.52349640873400E-06 0.00000000000000E+00 -6.90993168561906E-08 0.00000000000000E+00 9.84476310695952E-07 0.00000000000000E+00 -6.90993168561906E-08 0.00000000000000E+00 -4.38079144542968E-07 Total energy (etotal) [Ha]= -6.97162118928796E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.05390E-09 Relative =-1.01180E-10 --- Iteration: (152/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213632726 -6.972E+01 1.315E-07 7.383E-04 1.635E-03 1.698E-03 ETOT 2 -69.716212051811 1.581E-06 7.550E-09 1.196E-04 1.360E-03 3.653E-04 ETOT 3 -69.716211853736 1.981E-07 1.430E-08 1.369E-05 3.592E-04 4.231E-04 ETOT 4 -69.716211846859 6.877E-09 1.902E-09 7.303E-06 1.080E-04 3.989E-04 At SCF step 4, 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)= 3.76672138E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.20981525E-06 sigma(3 1)= -5.00595961E-08 sigma(3 3)= -1.38011749E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51421005 2 1.90945 1.58126064 3 1.90945 1.51738880 4 1.90945 1.53015618 5 1.90945 1.51738880 6 1.90945 1.53015618 7 1.90945 1.50436437 8 1.90945 1.52796114 9 1.41465 4.64003304 10 1.50737 2.69052476 11 1.41465 4.64003304 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430994376884486 Compensation charge over fine fft grid = 0.431122257496963 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09573 33.39965 0.00000 -0.00086 -0.00110 0.00000 0.00634 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85881 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13704 -0.00002 0.00000 8.87280 0.00023 -0.00106 0.01416 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86360 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00100 0.01461 -0.01552 -0.00710 -1.87960 5.49120 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01944 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30037 -0.00133 0.00100 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00133 1.29685 0.01461 -0.03972 1.31040 -0.00297 -0.00585 -2.09339 0.01476 0.03003 -0.01552 0.04242 -0.00297 1.30037 -0.00133 0.01476 -2.04188 0.00766 -0.00710 0.01944 -0.00585 -0.00133 1.29685 0.03003 0.00766 -2.02438 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10558 -0.04443 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10558 0.00471 0.00000 0.84708 0.00645 0.00000 0.00364 0.00006 -0.04443 -0.00049 0.00000 0.00645 1.11105 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01307 0.01683 0.01051 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01309 0.00145 -0.00129 -0.00059 0.01307 0.02971 1.84489 -0.04745 -0.00095 0.05437 -0.00635 -0.00982 0.01683 -0.02819 -0.04745 1.82077 0.09501 -0.00624 0.03453 0.00153 0.01051 -0.01309 -0.00095 0.09501 1.76876 -0.00989 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00153 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15420767595971E+00 7.86717984808815E-18 1.22998878724862E-01 8.52932976949430E+00 -1.93029271931631E-16 -5.61595267027042E-01 1.07127365641618E+01 -3.76457030186372E+00 5.75223937163333E-01 1.49290517933801E+01 -3.60895792984984E+00 -6.83578873914251E-01 1.07127365641618E+01 3.76457030186372E+00 5.75223937163333E-01 1.49290517933801E+01 3.60895792984984E+00 -6.83578873914251E-01 1.71523233282742E+01 1.62874869801902E-16 2.14367848826342E-01 2.13768896298470E+01 -2.92303734336024E-16 -8.70631504494246E-01 1.05549594226387E+01 2.15731728003709E+00 3.76077583347420E+00 9.80744780729900E+00 2.49233111640349E-17 2.85333597431544E+00 1.05549594226387E+01 -2.15731728003709E+00 3.76077583347420E+00 Reduced coordinates (xred) 1.63472846017723E-01 1.63472846017723E-01 4.07131965819036E-03 3.35638928239380E-01 3.35638928239380E-01 -1.85890625532320E-02 6.78137265004900E-01 1.64979724507223E-01 1.90401778253069E-02 8.33448168161870E-01 3.41502520573755E-01 -2.26267762449786E-02 1.64979724507223E-01 6.78137265004900E-01 1.90401778253069E-02 3.41502520573755E-01 8.33448168161870E-01 -2.26267762449786E-02 6.74963634224522E-01 6.74963634224522E-01 7.09567474157998E-03 8.41205173015462E-01 8.41205173015462E-01 -2.88183046547626E-02 2.68315255640981E-01 5.62384310201844E-01 1.24483415943334E-01 3.85934341825860E-01 3.85934341825860E-01 9.44467377596023E-02 5.62384310201844E-01 2.68315255640981E-01 1.24483415943334E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.98949E-04 1.29436E-04 (free atoms) 5.88328318669465E-05 -1.31366455166368E-21 -3.34093819614801E-05 -7.05559633759113E-05 4.55590513819806E-22 -8.15043731441211E-05 4.98488351653491E-05 -9.98142290620498E-05 -1.63077562907657E-04 5.44301849628086E-05 -5.82291897275263E-07 7.11899155812289E-05 4.98488351653491E-05 9.98142290620498E-05 -1.63077562907657E-04 5.44301849628086E-05 5.82291897275264E-07 7.11899155812289E-05 -1.35651035892165E-05 2.65503472729114E-21 5.34075701518990E-06 1.37381973415459E-05 -8.28596897335035E-22 1.06963958804167E-05 1.27831184498489E-05 1.86758244829990E-05 3.40800204294123E-04 -2.22574239399378E-04 -6.56751851323274E-21 -3.98948511725395E-04 1.27831184498489E-05 -1.86758244829990E-05 3.40800204294123E-04 Reduced forces (fred) -7.47536388133902E-04 -7.47536388133902E-04 1.00933281224575E-03 8.96491777628824E-04 8.96491777628824E-04 2.46233343228952E-03 -1.36563099030212E-03 9.88615008965644E-05 4.92674588753383E-03 -6.95867621878900E-04 -6.87324129440409E-04 -2.15072274548464E-03 9.88615008965645E-05 -1.36563099030212E-03 4.92674588753383E-03 -6.87324129440409E-04 -6.95867621878900E-04 -2.15072274548464E-03 1.72359687949038E-04 1.72359687949038E-04 -1.61349925714820E-04 -1.74559036073525E-04 -1.74559036073525E-04 -3.23149447880315E-04 -2.54161555396901E-05 -2.99431243161054E-04 -1.02959351062139E-02 2.82805259805517E-03 2.82805259805517E-03 1.20526570573894E-02 -2.99431243161054E-04 -2.54161555396901E-05 -1.02959351062139E-02 Scale of Primitive Cell (acell) [bohr] 1.46721815612910E+01 1.46721815612910E+01 3.02110590794370E+01 Real space primitive translations (rprimd) [bohr] 1.27061092320780E+01 -7.33609078064549E+00 0.00000000000000E+00 1.27061092320780E+01 7.33609078064549E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110590794370E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213721975824E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718587697459E+01 1.46718587697459E+01 3.02110590794370E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.76672137777456E-06 0.00000000000000E+00 -5.00595960557239E-08 0.00000000000000E+00 1.20981524966311E-06 0.00000000000000E+00 -5.00595960557239E-08 0.00000000000000E+00 -1.38011748687639E-07 Total energy (etotal) [Ha]= -6.97162118468590E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.60207E-08 Relative = 6.60114E-10 --- Iteration: (153/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212961736 -6.972E+01 8.532E-08 3.855E-04 1.340E-03 1.327E-03 ETOT 2 -69.716211961215 1.001E-06 5.662E-10 2.560E-05 1.074E-03 4.088E-04 ETOT 3 -69.716211898937 6.228E-08 7.072E-09 6.052E-06 3.362E-04 4.424E-04 ETOT 4 -69.716211894892 4.045E-09 9.472E-10 1.813E-06 6.273E-05 4.204E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 6.273E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.54999153E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02487949E-06 sigma(3 1)= -6.44479291E-08 sigma(3 3)= -3.89755533E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419651 2 1.90945 1.58092858 3 1.90945 1.51739139 4 1.90945 1.53052408 5 1.90945 1.51739139 6 1.90945 1.53052408 7 1.90945 1.50524560 8 1.90945 1.52807419 9 1.41465 4.63941806 10 1.50737 2.68864842 11 1.41465 4.63941806 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430987733746014 Compensation charge over fine fft grid = 0.431031172454798 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39958 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49117 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30034 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29683 0.01461 -0.03973 1.31037 -0.00296 -0.00585 -2.09325 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30034 -0.00134 0.01475 -2.04172 0.00768 -0.00708 0.01940 -0.00585 -0.00134 1.29683 0.03002 0.00768 -2.02424 Augmentation waves occupancies Rhoij: Atom # 1 1.46748 -0.01095 0.00000 0.10561 -0.04451 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00472 0.00000 0.84711 0.00645 0.00000 0.00364 0.00006 -0.04451 -0.00051 0.00000 0.00645 1.11099 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01302 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01302 0.02971 1.84476 -0.04745 -0.00092 0.05437 -0.00635 -0.00981 0.01684 -0.02819 -0.04745 1.82081 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00092 0.09500 1.76863 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15448472694060E+00 7.95865792573965E-16 1.22913390146012E-01 8.52972524310541E+00 -5.36127142595736E-15 -5.61749091944120E-01 1.07128148385862E+01 -3.76440833943277E+00 5.75336380444238E-01 1.49292410139747E+01 -3.60890173926023E+00 -6.83237630432283E-01 1.07128148385862E+01 3.76440833943277E+00 5.75336380444239E-01 1.49292410139747E+01 3.60890173926024E+00 -6.83237630432282E-01 1.71528615505693E+01 3.39226522688252E-15 2.13805910250754E-01 2.13773752708335E+01 1.09043753802474E-14 -8.71358593697291E-01 1.05540153255897E+01 2.15764607713311E+00 3.76099092126957E+00 9.80707904990418E+00 -4.45608369484691E-15 2.85352502915947E+00 1.05540153255897E+01 -2.15764607713310E+00 3.76099092126955E+00 Reduced coordinates (xred) 1.63483779629810E-01 1.63483779629810E-01 4.06849072664564E-03 3.35654554920841E-01 3.35654554920840E-01 -1.85941577932338E-02 6.78129436439315E-01 1.64993875065128E-01 1.90439034002610E-02 8.33451944234536E-01 3.41513861821664E-01 -2.26154852632976E-02 1.64993875065129E-01 6.78129436439315E-01 1.90439034002611E-02 3.41513861821664E-01 8.33451944234536E-01 -2.26154852632976E-02 6.74984943275737E-01 6.74984943275738E-01 7.07707567193358E-03 8.41224444797594E-01 8.41224444797596E-01 -2.88423771716741E-02 2.68255746200636E-01 5.62369676254075E-01 1.24490559311777E-01 3.85919904774171E-01 3.85919904774171E-01 9.44530136675528E-02 5.62369676254075E-01 2.68255746200637E-01 1.24490559311776E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.20380E-04 1.29509E-04 (free atoms) 5.38679385277103E-05 1.64689056086263E-21 -3.88702064241427E-05 -9.24134776895525E-05 -6.54394576379227E-21 -7.90819351355429E-05 3.96985811173238E-05 -1.02356220712754E-04 -1.43414757081694E-04 4.42134384832284E-05 -2.86759957143326E-06 7.08573825888510E-05 3.96985811173238E-05 1.02356220712754E-04 -1.43414757081694E-04 4.42134384832284E-05 2.86759957143327E-06 7.08573825888510E-05 -2.87186133129727E-05 5.66935752283209E-22 1.54214639242126E-05 2.26695871670283E-05 -4.17852295036408E-23 2.19508568281344E-05 5.42779719893926E-05 -6.31631309495521E-05 3.23037175067305E-04 -2.31785417872103E-04 -1.12508621907941E-20 -4.20379780341585E-04 5.42779719893926E-05 6.31631309495521E-05 3.23037175067305E-04 Reduced forces (fred) -6.84451779839876E-04 -6.84451779839876E-04 1.17430987761049E-03 1.17421551695855E-03 1.17421551695855E-03 2.38914855652889E-03 -1.25530879452220E-03 2.46479971830476E-04 4.33271086853655E-03 -5.82817637954041E-04 -5.40743704461891E-04 -2.14067616126762E-03 2.46479971830476E-04 -1.25530879452220E-03 4.33271086853655E-03 -5.40743704461891E-04 -5.82817637954041E-04 -2.14067616126762E-03 3.64901767801747E-04 3.64901767801747E-04 -4.65898668399371E-04 -2.88042195576614E-04 -2.88042195576614E-04 -6.63158505360589E-04 -1.15303208260808E-03 -2.26291334980216E-04 -9.75929331008932E-03 2.94509027335214E-03 2.94509027335214E-03 1.27001159452613E-02 -2.26291334980216E-04 -1.15303208260808E-03 -9.75929331008932E-03 Scale of Primitive Cell (acell) [bohr] 1.46721787488344E+01 1.46721787488344E+01 3.02110532883900E+01 Real space primitive translations (rprimd) [bohr] 1.27061067964906E+01 -7.33608937441719E+00 0.00000000000000E+00 1.27061067964906E+01 7.33608937441719E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110532883900E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213398094776E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718559573512E+01 1.46718559573512E+01 3.02110532883900E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.54999153401551E-06 0.00000000000000E+00 -6.44479290973337E-08 0.00000000000000E+00 1.02487948649170E-06 0.00000000000000E+00 -6.44479290973337E-08 0.00000000000000E+00 -3.89755532568365E-07 Total energy (etotal) [Ha]= -6.97162118948924E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.80334E-08 Relative =-6.88984E-10 --- Iteration: (154/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211917772 -6.972E+01 1.831E-09 7.447E-06 1.760E-04 3.821E-04 ETOT 2 -69.716211900030 1.774E-08 2.717E-11 9.098E-07 1.435E-04 4.165E-04 ETOT 3 -69.716211898253 1.777E-09 1.283E-10 1.871E-07 4.373E-05 4.070E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.373E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49407916E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.44381302E-07 sigma(3 1)= -6.30013909E-08 sigma(3 3)= -4.59295169E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419852 2 1.90945 1.58131064 3 1.90945 1.51740188 4 1.90945 1.53053602 5 1.90945 1.51740188 6 1.90945 1.53053602 7 1.90945 1.50440958 8 1.90945 1.52806948 9 1.41465 4.63929047 10 1.50737 2.68871114 11 1.41465 4.63929047 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431027735199981 Compensation charge over fine fft grid = 0.430996200157968 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39959 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87958 5.49114 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30031 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29680 0.01461 -0.03973 1.31035 -0.00296 -0.00585 -2.09311 0.01476 0.03002 -0.01553 0.04242 -0.00296 1.30031 -0.00134 0.01476 -2.04157 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29680 0.03002 0.00768 -2.02410 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10561 -0.04450 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00472 0.00000 0.84710 0.00644 0.00000 0.00364 0.00006 -0.04450 -0.00050 0.00000 0.00644 1.11100 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01302 0.01684 0.01051 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01302 0.02971 1.84476 -0.04745 -0.00093 0.05437 -0.00635 -0.00981 0.01684 -0.02819 -0.04745 1.82078 0.09500 -0.00624 0.03454 0.00152 0.01051 -0.01307 -0.00093 0.09500 1.76863 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15445742779666E+00 8.61270535829097E-16 1.22918489030760E-01 8.52968790996215E+00 -5.50737824879714E-15 -5.61749019044658E-01 1.07128143174334E+01 -3.76442655688931E+00 5.75302299065534E-01 1.49292252983016E+01 -3.60891411605130E+00 -6.83283269669204E-01 1.07128143174334E+01 3.76442655688930E+00 5.75302299065535E-01 1.49292252983016E+01 3.60891411605131E+00 -6.83283269669203E-01 1.71527599332434E+01 1.61431398125664E-15 2.13938228825497E-01 2.13772578622237E+01 1.25156935893915E-14 -8.71191373210503E-01 1.05541500949308E+01 2.15760771582125E+00 3.76094173965799E+00 9.80713606876292E+00 -5.05153578330808E-15 2.85347883102470E+00 1.05541500949308E+01 -2.15760771582124E+00 3.76094173965798E+00 Reduced coordinates (xred) 1.63482692601496E-01 1.63482692601496E-01 4.06865918416956E-03 3.35653059588721E-01 3.35653059588721E-01 -1.85941539271797E-02 6.78130604571226E-01 1.64992600031072E-01 1.90427738025734E-02 8.33452104229251E-01 3.41512373149032E-01 -2.26169941759805E-02 1.64992600031073E-01 6.78130604571226E-01 1.90427738025734E-02 3.41512373149031E-01 8.33452104229251E-01 -2.26169941759805E-02 6.74980891769760E-01 6.74980891769760E-01 7.08145492528797E-03 8.41219758895523E-01 8.41219758895525E-01 -2.88368398418500E-02 2.68263643127906E-01 5.62372321075348E-01 1.24488921649183E-01 3.85922118374175E-01 3.85922118374174E-01 9.44514771067255E-02 5.62372321075347E-01 2.68263643127906E-01 1.24488921649182E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.07037E-04 1.21170E-04 (free atoms) 5.76174175804822E-05 -1.44918886148172E-22 -3.73727267174696E-05 -8.93588788087091E-05 4.48600512426250E-22 -7.82672550425558E-05 3.48015352986434E-05 -9.42960063788532E-05 -1.21332196307067E-04 4.70731502637841E-05 -2.03757324803034E-06 7.08461045180416E-05 3.48015352986434E-05 9.42960063788532E-05 -1.21332196307067E-04 4.70731502637841E-05 2.03757324803034E-06 7.08461045180416E-05 -2.41069314464064E-05 9.41436887743546E-22 1.32655703461958E-05 2.72024398622749E-05 -1.23417891686167E-21 1.91560384998358E-05 4.30630177895539E-05 -5.73918914855109E-05 2.95613925684760E-04 -2.21229453891604E-04 -3.76182584564832E-21 -4.07037294877476E-04 4.30630177895539E-05 5.73918914855109E-05 2.95613925684760E-04 Reduced forces (fred) -7.32093118325316E-04 -7.32093118325316E-04 1.12906952662551E-03 1.13540354608469E-03 1.13540354608469E-03 2.36453639760433E-03 -1.13395604324574E-03 2.49571925762381E-04 3.66557373467795E-03 -6.13064341861524E-04 -5.83168700616373E-04 -2.14033560612680E-03 2.49571925762381E-04 -1.13395604324574E-03 3.66557373467795E-03 -5.83168700616373E-04 -6.13064341861524E-04 -2.14033560612680E-03 3.06305269430066E-04 3.06305269430066E-04 -4.00766883947900E-04 -3.45637133025132E-04 -3.45637133025132E-04 -5.78724145137625E-04 -9.68195423977832E-04 -1.26131267565263E-04 -8.93080875955415E-03 2.81096528734004E-03 2.81096528734004E-03 1.22970263668617E-02 -1.26131267565263E-04 -9.68195423977832E-04 -8.93080875955415E-03 Scale of Primitive Cell (acell) [bohr] 1.46721798953979E+01 1.46721798953979E+01 3.02110556492453E+01 Real space primitive translations (rprimd) [bohr] 1.27061077894145E+01 -7.33608994769893E+00 0.00000000000000E+00 1.27061077894145E+01 7.33608994769893E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110556492453E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213530132418E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718571038894E+01 1.46718571038894E+01 3.02110556492453E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.49407915568762E-06 0.00000000000000E+00 -6.30013909040826E-08 0.00000000000000E+00 9.44381302238207E-07 0.00000000000000E+00 -6.30013909040826E-08 0.00000000000000E+00 -4.59295169235560E-07 Total energy (etotal) [Ha]= -6.97162118982528E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.36041E-09 Relative =-4.82013E-11 --- Iteration: (155/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211906815 -6.972E+01 1.191E-09 5.968E-06 1.191E-04 4.268E-04 ETOT 2 -69.716211903574 3.240E-09 3.840E-11 2.631E-06 1.126E-04 3.785E-04 ETOT 3 -69.716211899546 4.029E-09 3.000E-10 6.546E-08 4.893E-05 3.970E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.893E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49335217E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.46866393E-07 sigma(3 1)= -5.75905287E-08 sigma(3 3)= -4.53450930E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419951 2 1.90945 1.58094729 3 1.90945 1.51741138 4 1.90945 1.53054248 5 1.90945 1.51741138 6 1.90945 1.53054248 7 1.90945 1.50401285 8 1.90945 1.52835537 9 1.41465 4.63928888 10 1.50737 2.68865987 11 1.41465 4.63928888 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431018165760718 Compensation charge over fine fft grid = 0.431006094174547 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39957 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03973 1.31036 -0.00296 -0.00585 -2.09321 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30033 -0.00134 0.01475 -2.04168 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29682 0.03002 0.00768 -2.02420 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10562 -0.04450 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00472 0.00000 0.84711 0.00644 0.00000 0.00364 0.00006 -0.04450 -0.00050 0.00000 0.00644 1.11098 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01301 0.01684 0.01051 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02970 -0.02818 -0.01307 0.00145 -0.00129 -0.00059 0.01301 0.02970 1.84475 -0.04744 -0.00092 0.05437 -0.00635 -0.00981 0.01684 -0.02818 -0.04744 1.82078 0.09500 -0.00624 0.03454 0.00152 0.01051 -0.01307 -0.00092 0.09500 1.76864 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15443111803464E+00 1.64150673897270E-17 1.22893604972911E-01 8.52966997500035E+00 -1.53891361083351E-16 -5.61838443794013E-01 1.07128165020630E+01 -3.76439945701734E+00 5.75286406290406E-01 1.49292315009044E+01 -3.60890224166648E+00 -6.83254121671168E-01 1.07128165020630E+01 3.76439945701734E+00 5.75286406290406E-01 1.49292315009044E+01 3.60890224166648E+00 -6.83254121671168E-01 1.71526851840185E+01 1.07482595593178E-17 2.14129313098030E-01 2.13771377287869E+01 1.00858180726908E-16 -8.71038587315700E-01 1.05542461794441E+01 2.15761381844758E+00 3.76086628088939E+00 9.80718861419429E+00 7.23003945718768E-18 2.85337519586321E+00 1.05542461794441E+01 -2.15761381844758E+00 3.76086628088939E+00 Reduced coordinates (xred) 1.63481629880766E-01 1.63481629880766E-01 4.06783482846363E-03 3.35652297568425E-01 3.35652297568425E-01 -1.85971108109235E-02 6.78128729853162E-01 1.64994505368192E-01 1.90422445526406E-02 8.33451399300673E-01 3.41513369300296E-01 -2.26160255729982E-02 1.64994505368192E-01 6.78128729853162E-01 1.90422445526406E-02 3.41513369300296E-01 8.33451399300673E-01 -2.26160255729982E-02 6.74977837168133E-01 6.74977837168133E-01 7.08777871563911E-03 8.41214890509722E-01 8.41214890509722E-01 -2.88317777251272E-02 2.68266963268174E-01 5.62376423783393E-01 1.24486403063597E-01 3.85924121412573E-01 3.85924121412573E-01 9.44480309041718E-02 5.62376423783393E-01 2.68266963268174E-01 1.24486403063597E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.97026E-04 1.22787E-04 (free atoms) 5.69679857052805E-05 4.87938911240077E-22 -3.83389478868696E-05 -9.00716213414374E-05 -2.58960709341013E-21 -7.79627825688231E-05 3.21836042418687E-05 -9.81562848832703E-05 -1.32119190707468E-04 4.42321470308498E-05 -3.05771362898900E-06 6.53124317881538E-05 3.21836042418687E-05 9.81562848832702E-05 -1.32119190707468E-04 4.42321470308498E-05 3.05771362898901E-06 6.53124317881538E-05 -2.42143048048004E-05 1.34209851530084E-21 8.47074375753656E-06 2.96060976209711E-05 1.66999661204846E-21 1.56452518329264E-05 4.72305748522162E-05 -4.39745904952538E-05 3.11412442588183E-04 -2.19580809429883E-04 -9.91320118583409E-21 -3.97025632472508E-04 4.72305748522162E-05 4.39745904952538E-05 3.11412442588183E-04 Reduced forces (fred) -7.23841488240554E-04 -7.23841488240554E-04 1.15826028228032E-03 1.14445992135513E-03 1.14445992135513E-03 2.35533835753616E-03 -1.12901186861892E-03 3.11155042439440E-04 3.99146089180733E-03 -5.84450188107766E-04 -5.39586856155064E-04 -1.97315784206142E-03 3.11155042439440E-04 -1.12901186861892E-03 3.99146089180733E-03 -5.39586856155064E-04 -5.84450188107766E-04 -1.97315784206142E-03 3.07669618464191E-04 3.07669618464191E-04 -2.55910153942663E-04 -3.76178330647427E-04 -3.76178330647427E-04 -4.72659652993716E-04 -9.22718480971984E-04 -2.77515270256335E-04 -9.40810020979538E-03 2.79001790073928E-03 2.79001790073928E-03 1.19945654872189E-02 -2.77515270256336E-04 -9.22718480971984E-04 -9.40810020979538E-03 Scale of Primitive Cell (acell) [bohr] 1.46721823546097E+01 1.46721823546097E+01 3.02110607129362E+01 Real space primitive translations (rprimd) [bohr] 1.27061099190920E+01 -7.33609117730483E+00 0.00000000000000E+00 1.27061099190920E+01 7.33609117730483E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110607129362E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213813334016E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718595630471E+01 1.46718595630471E+01 3.02110607129362E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.49335216781503E-06 0.00000000000000E+00 -5.75905286873812E-08 0.00000000000000E+00 9.46866392507719E-07 0.00000000000000E+00 -5.75905286873812E-08 0.00000000000000E+00 -4.53450930103957E-07 Total energy (etotal) [Ha]= -6.97162118995456E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.29285E-09 Relative =-1.85444E-11 --- Iteration: (156/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211902725 -6.972E+01 5.919E-11 5.884E-07 4.711E-05 4.087E-04 ETOT 2 -69.716211901742 9.836E-10 1.568E-11 8.336E-08 2.785E-05 3.929E-04 ETOT 3 -69.716211901610 1.312E-10 2.364E-11 1.552E-08 1.066E-05 3.953E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 1.066E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.50072971E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.60256499E-07 sigma(3 1)= -5.56084513E-08 sigma(3 3)= -4.43796164E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419699 2 1.90945 1.58095334 3 1.90945 1.51741056 4 1.90945 1.53053997 5 1.90945 1.51741056 6 1.90945 1.53053997 7 1.90945 1.50401372 8 1.90945 1.52834998 9 1.41465 4.63929796 10 1.50737 2.68864313 11 1.41465 4.63929796 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431019706929986 Compensation charge over fine fft grid = 0.431013321186552 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39957 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87277 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03973 1.31036 -0.00296 -0.00585 -2.09320 0.01475 0.03002 -0.01553 0.04242 -0.00296 1.30033 -0.00134 0.01475 -2.04167 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29682 0.03002 0.00768 -2.02419 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10562 -0.04450 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00472 0.00000 0.84711 0.00644 0.00000 0.00364 0.00006 -0.04450 -0.00050 0.00000 0.00644 1.11097 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01301 0.01684 0.01051 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01301 0.02971 1.84475 -0.04743 -0.00092 0.05437 -0.00635 -0.00981 0.01684 -0.02818 -0.04743 1.82079 0.09499 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00092 0.09499 1.76864 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15441980044747E+00 -7.13937382779257E-16 1.22896434375348E-01 8.52966569659658E+00 3.06919965498565E-15 -5.61861051192460E-01 1.07128241158644E+01 -3.76438747191680E+00 5.75292599504159E-01 1.49292366833539E+01 -3.60889378923067E+00 -6.83234516623514E-01 1.07128241158644E+01 3.76438747191680E+00 5.75292599504159E-01 1.49292366833539E+01 3.60889378923067E+00 -6.83234516623514E-01 1.71526976013223E+01 -3.94965853858908E-15 2.14140959067919E-01 2.13771399643841E+01 -5.43926547134638E-15 -8.71052803001086E-01 1.05542347075160E+01 2.15762583901034E+00 3.76086203267183E+00 9.80719275183469E+00 2.51193709802909E-15 2.85335484043835E+00 1.05542347075160E+01 -2.15762583901035E+00 3.76086203267184E+00 Reduced coordinates (xred) 1.63481177360650E-01 1.63481177360650E-01 4.06792830481980E-03 3.35652114507581E-01 3.35652114507582E-01 -1.85978583116655E-02 6.78128182905864E-01 1.64995614612355E-01 1.90424487168504E-02 8.33450990647083E-01 3.41514134363932E-01 -2.26153756464084E-02 1.64995614612355E-01 6.78128182905864E-01 1.90424487168504E-02 3.41514134363932E-01 8.33450990647082E-01 -2.26153756464084E-02 6.74978296240872E-01 6.74978296240871E-01 7.08816389215261E-03 8.41214941639866E-01 8.41214941639865E-01 -2.88322470080671E-02 2.68265680809539E-01 5.62376766994846E-01 1.24486256993447E-01 3.85924267330923E-01 3.85924267330923E-01 9.44473529936850E-02 5.62376766994847E-01 2.68265680809539E-01 1.24486256993447E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.95330E-04 1.22100E-04 (free atoms) 5.80806126039003E-05 1.84714455072044E-21 -3.61899684850819E-05 -8.87144952171362E-05 1.59880514250442E-21 -7.52434392976825E-05 3.59529674951820E-05 -1.02879033097042E-04 -1.34703618455841E-04 4.44210558928091E-05 -3.18580462135194E-06 6.63948578794832E-05 3.59529674951820E-05 1.02879033097042E-04 -1.34703618455841E-04 4.44210558928091E-05 3.18580462135194E-06 6.63948578794832E-05 -2.37858012442684E-05 -1.29466093315495E-21 1.06795903046102E-05 3.15935460056653E-05 9.71827154613336E-22 1.84324240945706E-05 3.63466715792977E-05 -5.90326619616557E-05 3.07134388103457E-04 -2.10615252082739E-04 5.48325765949728E-21 -3.95329861670615E-04 3.63466715792977E-05 5.90326619616557E-05 3.07134388103457E-04 Reduced forces (fred) -7.37978680235028E-04 -7.37978680235028E-04 1.09333738298758E-03 1.12721617701502E-03 1.12721617701502E-03 2.27318421243236E-03 -1.21155237700723E-03 2.97907623169165E-04 4.06953937365756E-03 -5.87790197815259E-04 -5.41047489417409E-04 -2.00585917027560E-03 2.97907623169165E-04 -1.21155237700723E-03 4.06953937365756E-03 -5.41047489417409E-04 -5.87790197815259E-04 -2.00585917027560E-03 3.02225018360070E-04 3.02225018360070E-04 -3.22641765212788E-04 -4.01431085863578E-04 -4.01431085863578E-04 -5.56863107796913E-04 -8.94893834063590E-04 -2.87558149494071E-05 -9.27885605241541E-03 2.67610066080725E-03 2.67610066080725E-03 1.19433349756567E-02 -2.87558149494071E-05 -8.94893834063590E-04 -9.27885605241541E-03 Scale of Primitive Cell (acell) [bohr] 1.46721829972156E+01 1.46721829972156E+01 3.02110620361073E+01 Real space primitive translations (rprimd) [bohr] 1.27061104755887E+01 -7.33609149860781E+00 0.00000000000000E+00 1.27061104755887E+01 7.33609149860781E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110620361073E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213887336211E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718602056389E+01 1.46718602056389E+01 3.02110620361073E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.50072970655822E-06 0.00000000000000E+00 -5.56084513173504E-08 0.00000000000000E+00 9.60256498720393E-07 0.00000000000000E+00 -5.56084513173504E-08 0.00000000000000E+00 -4.43796164284832E-07 Total energy (etotal) [Ha]= -6.97162119016104E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.06478E-09 Relative =-2.96169E-11 --- Iteration: (157/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214410395 -6.972E+01 1.042E-07 1.019E-03 1.860E-03 1.823E-03 ETOT 2 -69.716211971488 2.439E-06 6.513E-09 7.630E-05 1.434E-03 3.898E-04 ETOT 3 -69.716211837688 1.338E-07 1.524E-08 1.884E-05 4.804E-04 3.788E-04 ETOT 4 -69.716211810993 2.669E-08 5.070E-09 3.655E-06 1.118E-04 3.105E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.118E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.42638466E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.05831531E-06 sigma(3 1)= -7.49726371E-10 sigma(3 3)= -5.01354742E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51415487 2 1.90945 1.58148650 3 1.90945 1.51770567 4 1.90945 1.53057115 5 1.90945 1.51770567 6 1.90945 1.53057115 7 1.90945 1.50468894 8 1.90945 1.52794489 9 1.41465 4.63981484 10 1.50737 2.68805943 11 1.41465 4.63981484 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430915047231433 Compensation charge over fine fft grid = 0.430972380024911 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39958 0.00000 -0.00086 -0.00110 0.00000 0.00631 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00631 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00707 -1.87961 5.49123 0.00555 -0.00593 -0.00270 -0.03971 0.04244 0.01935 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00296 -0.00584 0.00218 -0.00593 0.00057 -0.37069 0.00022 -0.00296 1.30037 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00584 -0.00134 1.29686 0.01460 -0.03971 1.31040 -0.00296 -0.00584 -2.09342 0.01475 0.02997 -0.01553 0.04244 -0.00296 1.30037 -0.00134 0.01475 -2.04191 0.00769 -0.00707 0.01935 -0.00584 -0.00134 1.29686 0.02997 0.00769 -2.02442 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10563 -0.04452 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27508 0.00000 0.00000 0.00906 0.00000 0.00000 0.10563 0.00472 0.00000 0.84721 0.00648 0.00000 0.00364 0.00006 -0.04452 -0.00049 0.00000 0.00648 1.11057 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00267 0.02954 0.01287 0.01687 0.01050 0.01110 -0.00914 -0.00410 0.02954 0.00249 0.02970 -0.02820 -0.01303 0.00144 -0.00129 -0.00059 0.01287 0.02970 1.84443 -0.04729 -0.00084 0.05436 -0.00635 -0.00980 0.01687 -0.02820 -0.04729 1.82093 0.09492 -0.00624 0.03453 0.00151 0.01050 -0.01303 -0.00084 0.09492 1.76849 -0.00987 0.00153 0.02755 0.01110 0.00144 0.05436 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00151 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15417768704722E+00 -3.11519302882600E-17 1.23071613403437E-01 8.52977365073128E+00 -7.43672159887496E-17 -5.62762814965925E-01 1.07132404609844E+01 -3.76395936268855E+00 5.75589187736149E-01 1.49294996913899E+01 -3.60863765071820E+00 -6.82591263583736E-01 1.07132404609844E+01 3.76395936268855E+00 5.75589187736149E-01 1.49294996913899E+01 3.60863765071820E+00 -6.82591263583736E-01 1.71532388249932E+01 -3.07206977349791E-16 2.14274013461839E-01 2.13773227090729E+01 1.40078657327526E-16 -8.71661607866844E-01 1.05533200103363E+01 2.15818878206126E+00 3.76088182587046E+00 9.80730535396477E+00 4.98027509408136E-17 2.85265364858277E+00 1.05533200103363E+01 -2.15818878206126E+00 3.76088182587046E+00 Reduced coordinates (xred) 1.63471365991420E-01 1.63471365991420E-01 4.07371973538971E-03 3.35655779633678E-01 3.35655779633678E-01 -1.86276747518948E-02 6.78114210471112E-01 1.65040889905198E-01 1.90522328318824E-02 8.33442435304158E-01 3.41541348239641E-01 -2.25940444328978E-02 1.65040889905198E-01 6.78114210471112E-01 1.90522328318824E-02 3.41541348239641E-01 8.33442435304158E-01 -2.25940444328978E-02 6.74998421623082E-01 6.74998421623082E-01 7.09255573467829E-03 8.41220671755973E-01 8.41220671755973E-01 -2.88523486151807E-02 2.68190852563397E-01 5.62378163881588E-01 1.24486695939335E-01 3.85928028044257E-01 3.85928028044257E-01 9.44239792190665E-02 5.62378163881588E-01 2.68190852563397E-01 1.24486695939335E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.10493E-04 1.43769E-04 (free atoms) 1.01410860580270E-04 1.07124309940810E-20 -2.46860491174524E-05 -5.44537972829258E-05 6.93134225198869E-21 -3.52060840394441E-05 -3.10418431268792E-05 -2.02591508256276E-04 -1.99240515862785E-04 4.91689721963485E-05 -1.05037854869589E-05 5.41879248469543E-05 -3.10418431268792E-05 2.02591508256276E-04 -1.99240515862785E-04 4.91689721963485E-05 1.05037854869589E-05 5.41879248469543E-05 -1.40352048627496E-05 5.87056538276479E-21 2.69064877408323E-05 1.11218530517910E-04 8.96473248951485E-21 6.02905247575306E-05 3.64215853627214E-05 -3.10493401105538E-04 2.67004237999390E-04 -2.53237817816885E-04 9.19279386896467E-21 -2.71208173308586E-04 3.64215853627214E-05 3.10493401105538E-04 2.67004237999390E-04 Reduced forces (fred) -1.28853983598854E-03 -1.28853983598854E-03 7.45793056662181E-04 6.91897165830242E-04 6.91897165830242E-04 1.06361503632917E-03 -1.09181064961031E-03 1.88065419600406E-03 6.01927803956306E-03 -7.01804343057623E-04 -5.47690612553361E-04 -1.63707760255649E-03 1.88065419600406E-03 -1.09181064961031E-03 6.01927803956306E-03 -5.47690612553361E-04 -7.01804343057623E-04 -1.63707760255649E-03 1.78333173275836E-04 1.78333173275836E-04 -8.12874982173322E-04 -1.41315739016927E-03 -1.41315739016927E-03 -1.82144394725753E-03 -2.74058944759705E-03 1.81503446539518E-03 -8.06649560858818E-03 3.21767327847083E-03 3.21767327847083E-03 8.19350117960272E-03 1.81503446539518E-03 -2.74058944759704E-03 -8.06649560858818E-03 Scale of Primitive Cell (acell) [bohr] 1.46722084809904E+01 1.46722084809904E+01 3.02111145090012E+01 Real space primitive translations (rprimd) [bohr] 1.27061325445377E+01 -7.33610424049519E+00 0.00000000000000E+00 1.27061325445377E+01 7.33610424049519E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111145090012E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216822040771E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718856888531E+01 1.46718856888531E+01 3.02111145090012E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.42638465968292E-06 0.00000000000000E+00 -7.49726370790382E-10 0.00000000000000E+00 1.05831530651174E-06 0.00000000000000E+00 -7.49726370790382E-10 0.00000000000000E+00 -5.01354742210231E-07 Total energy (etotal) [Ha]= -6.97162118109930E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 9.06174E-08 Relative = 1.29980E-09 --- Iteration: (158/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214199345 -6.972E+01 7.527E-08 8.893E-04 1.578E-03 1.615E-03 ETOT 2 -69.716212078348 2.121E-06 1.261E-08 9.470E-05 1.290E-03 4.041E-04 ETOT 3 -69.716211915917 1.624E-07 1.457E-08 1.268E-05 3.012E-04 3.926E-04 ETOT 4 -69.716211903912 1.200E-08 1.652E-09 4.795E-06 9.273E-05 3.667E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 9.273E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.90512120E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.42421147E-06 sigma(3 1)= -4.25919262E-08 sigma(3 3)= -3.50954206E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418938 2 1.90945 1.58095240 3 1.90945 1.51753661 4 1.90945 1.53053931 5 1.90945 1.51753661 6 1.90945 1.53053931 7 1.90945 1.50457790 8 1.90945 1.52832631 9 1.41465 4.63942220 10 1.50737 2.68860308 11 1.41465 4.63942220 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430946336316238 Compensation charge over fine fft grid = 0.431056641448268 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09575 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09575 33.39982 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85885 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13704 -0.00002 0.00000 8.87284 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86364 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87961 5.49123 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31042 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30039 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29687 0.01461 -0.03972 1.31042 -0.00297 -0.00585 -2.09351 0.01476 0.03001 -0.01553 0.04242 -0.00297 1.30039 -0.00134 0.01476 -2.04199 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29687 0.03001 0.00768 -2.02450 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01095 0.00000 0.10562 -0.04453 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00472 0.00000 0.84713 0.00645 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00645 1.11090 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02955 0.01299 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02955 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84472 -0.04740 -0.00091 0.05437 -0.00635 -0.00981 0.01684 -0.02819 -0.04740 1.82083 0.09498 -0.00624 0.03453 0.00152 0.01050 -0.01307 -0.00091 0.09498 1.76865 -0.00988 0.00154 0.02756 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15438584084226E+00 -1.30617836853254E-16 1.22947648792789E-01 8.52967325794248E+00 9.89208373848743E-17 -5.61963835809995E-01 1.07128872705041E+01 -3.76433977056623E+00 5.75336024114496E-01 1.49292691062467E+01 -3.60886689923610E+00 -6.83170584944192E-01 1.07128872705041E+01 3.76433977056623E+00 5.75336024114496E-01 1.49292691062467E+01 3.60886689923611E+00 -6.83170584944192E-01 1.71527719350552E+01 -4.11333101648488E-15 2.14111373879640E-01 2.13771822091103E+01 2.39006751231482E-15 -8.71140419527642E-01 1.05541042251704E+01 2.15769815334220E+00 3.76088434821944E+00 9.80721190601944E+00 6.45717126527759E-16 2.85326695375123E+00 1.05541042251704E+01 -2.15769815334220E+00 3.76088434821944E+00 Reduced coordinates (xred) 1.63479792579240E-01 1.63479792579240E-01 4.06962231985565E-03 3.35652312615821E-01 3.35652312615821E-01 -1.86012550188611E-02 6.78127216071251E-01 1.65001302078966E-01 1.90438804494704E-02 8.33450186890101E-01 3.41517141784430E-01 -2.26132527791843E-02 1.65001302078966E-01 6.78127216071251E-01 1.90438804494704E-02 3.41517141784430E-01 8.33450186890101E-01 -2.26132527791843E-02 6.74981021390476E-01 6.74981021390475E-01 7.08718250923268E-03 8.41216354801906E-01 8.41216354801906E-01 -2.88351386126387E-02 2.68255538038296E-01 5.62376394425987E-01 1.24486958768155E-01 3.85924906737036E-01 3.85924906737036E-01 9.44444159242314E-02 5.62376394425987E-01 2.68255538038296E-01 1.24486958768155E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.66720E-04 1.30466E-04 (free atoms) 7.05749750856979E-05 2.90259609618352E-21 -3.20956031105714E-05 -8.10414226600411E-05 -2.60488922452320E-21 -7.45584777227755E-05 3.44062219397842E-05 -1.48253996290795E-04 -1.73943516113801E-04 5.27184826880786E-05 -3.14583539936677E-06 6.72409687549497E-05 3.44062219397842E-05 1.48253996290795E-04 -1.73943516113801E-04 5.27184826880786E-05 3.14583539936678E-06 6.72409687549497E-05 -1.56802854996655E-05 3.23514288705288E-21 1.58637065451751E-05 5.02207560183735E-05 3.63411142535530E-21 2.43516599823414E-05 8.96187552595757E-06 -1.18461748691928E-04 3.23281886860852E-04 -2.16247183252006E-04 -9.51207931722713E-21 -3.66719964698170E-04 8.96187552595757E-06 1.18461748691928E-04 3.23281886860852E-04 Reduced forces (fred) -8.96733695914449E-04 -8.96733695914449E-04 9.69642543923158E-04 1.02972157447960E-03 1.02972157447960E-03 2.25249146311690E-03 -1.52477459056323E-03 6.50435817505185E-04 5.25501991292919E-03 -6.92925206753406E-04 -6.46768920420654E-04 -2.03142168024666E-03 6.50435817505185E-04 -1.52477459056323E-03 5.25501991292919E-03 -6.46768920420654E-04 -6.92925206753406E-04 -2.03142168024666E-03 1.99235498872436E-04 1.99235498872436E-04 -4.79259564542894E-04 -6.38110663181802E-04 -6.38110663181802E-04 -7.35689728361953E-04 -9.82917099186448E-04 7.55175870713928E-04 -9.76669203255406E-03 2.74766141444883E-03 2.74766141444883E-03 1.10790028856079E-02 7.55175870713928E-04 -9.82917099186448E-04 -9.76669203255406E-03 Scale of Primitive Cell (acell) [bohr] 1.46721873439541E+01 1.46721873439541E+01 3.02110709863491E+01 Real space primitive translations (rprimd) [bohr] 1.27061142398642E+01 -7.33609367197703E+00 0.00000000000000E+00 1.27061142398642E+01 7.33609367197703E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110709863491E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214387904704E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718645522817E+01 1.46718645522817E+01 3.02110709863491E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.90512119845204E-06 0.00000000000000E+00 -4.25919262132185E-08 0.00000000000000E+00 1.42421146765330E-06 0.00000000000000E+00 -4.25919262132185E-08 0.00000000000000E+00 -3.50954205987996E-08 Total energy (etotal) [Ha]= -6.97162119039123E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.29193E-08 Relative =-1.33282E-09 --- Iteration: (159/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211908166 -6.972E+01 3.509E-09 1.217E-05 1.244E-04 3.556E-04 ETOT 2 -69.716211906192 1.974E-09 5.643E-10 1.566E-06 1.304E-04 4.078E-04 ETOT 3 -69.716211906630 -4.374E-10 7.443E-10 3.003E-07 3.311E-05 4.021E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 3.311E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49255754E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.61810021E-07 sigma(3 1)= -5.86718680E-08 sigma(3 3)= -4.66162050E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420165 2 1.90945 1.58130735 3 1.90945 1.51739542 4 1.90945 1.53052568 5 1.90945 1.51739542 6 1.90945 1.53052568 7 1.90945 1.50568285 8 1.90945 1.52808268 9 1.41465 4.63931032 10 1.50737 2.68865570 11 1.41465 4.63931032 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431005284377699 Compensation charge over fine fft grid = 0.430964323380106 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39962 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87958 5.49114 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30031 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29680 0.01461 -0.03973 1.31035 -0.00296 -0.00585 -2.09311 0.01476 0.03001 -0.01553 0.04242 -0.00296 1.30031 -0.00134 0.01476 -2.04157 0.00768 -0.00709 0.01940 -0.00585 -0.00134 1.29680 0.03001 0.00768 -2.02410 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10560 -0.04452 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10560 0.00472 0.00000 0.84711 0.00645 0.00000 0.00364 0.00006 -0.04452 -0.00051 0.00000 0.00645 1.11097 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02957 0.01301 0.01685 0.01051 0.01112 -0.00914 -0.00411 0.02957 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01301 0.02971 1.84472 -0.04745 -0.00092 0.05437 -0.00635 -0.00981 0.01685 -0.02819 -0.04745 1.82078 0.09500 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00092 0.09500 1.76860 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15441465117168E+00 -5.94818567932990E-17 1.22994013233472E-01 8.52967212025293E+00 1.38293325764268E-17 -5.61767094824104E-01 1.07128443302444E+01 -3.76438913102531E+00 5.75339541765359E-01 1.49292591574248E+01 -3.60886181262960E+00 -6.83182354912579E-01 1.07128443302444E+01 3.76438913102531E+00 5.75339541765359E-01 1.49292591574248E+01 3.60886181262960E+00 -6.83182354912579E-01 1.71529767020429E+01 -1.21865999510054E-16 2.13756601672519E-01 2.13774663522175E+01 5.48882807680300E-17 -8.71549331639746E-01 1.05539458960151E+01 2.15768363929091E+00 3.76102333424232E+00 9.80706315386522E+00 2.12357006506436E-16 2.85352235563980E+00 1.05539458960151E+01 -2.15768363929091E+00 3.76102333424232E+00 Reduced coordinates (xred) 1.63480993210702E-01 1.63480993210702E-01 4.07115866995221E-03 3.35652405228088E-01 3.35652405228088E-01 -1.85947504147674E-02 6.78129168099346E-01 1.64996315644101E-01 1.90440046799524E-02 8.33449789837888E-01 3.41517236752695E-01 -2.26136516261247E-02 1.64996315644101E-01 6.78129168099346E-01 1.90440046799524E-02 3.41517236752695E-01 8.33449789837888E-01 -2.26136516261247E-02 6.74989355474938E-01 6.74989355474938E-01 7.07544228601337E-03 8.41227880467643E-01 8.41227880467643E-01 -2.88486855946463E-02 2.68250406622778E-01 5.62369404948488E-01 1.24491610221937E-01 3.85919211126841E-01 3.85919211126841E-01 9.44529085006218E-02 5.62369404948488E-01 2.68250406622778E-01 1.24491610221937E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.02111E-04 1.19084E-04 (free atoms) 5.96725835147761E-05 -1.45857230346747E-23 -4.09097814147797E-05 -8.69378350856482E-05 8.82437462511615E-22 -7.07411504747651E-05 3.32410253527130E-05 -9.43554272334847E-05 -1.19822683437972E-04 4.78400106235829E-05 -4.21836250726549E-06 7.03198800490492E-05 3.32410253527130E-05 9.43554272334847E-05 -1.19822683437972E-04 4.78400106235829E-05 4.21836250726549E-06 7.03198800490492E-05 -2.71933525570652E-05 3.93041510318466E-21 1.62199293792610E-05 2.84197039407406E-05 1.30149289917010E-21 2.58730510092145E-05 3.77074319553808E-05 -7.85637465648109E-05 2.85337497423034E-04 -2.11538035676157E-04 -1.19651676149657E-20 -4.02111436567153E-04 3.77074319553808E-05 7.85637465648109E-05 2.85337497423034E-04 Reduced forces (fred) -7.58206352794604E-04 -7.58206352794604E-04 1.23592780449575E-03 1.10464161223765E-03 1.10464161223765E-03 2.13716504391278E-03 -1.11456406203774E-03 2.69835876619307E-04 3.61997011347462E-03 -6.38806681253228E-04 -5.76914101594397E-04 -2.12443801838617E-03 2.69835876619307E-04 -1.11456406203774E-03 3.61997011347462E-03 -5.76914101594397E-04 -6.38806681253228E-04 -2.12443801838617E-03 3.45521702733799E-04 3.45521702733799E-04 -4.90021237305946E-04 -3.61103857135257E-04 -3.61103857135257E-04 -7.81652260744480E-04 -1.05546551013848E-03 9.72360261054768E-05 -8.62034786142749E-03 2.68782534725747E-03 2.68782534725747E-03 1.21482121823200E-02 9.72360261054768E-05 -1.05546551013848E-03 -8.62034786142749E-03 Scale of Primitive Cell (acell) [bohr] 1.46721813386666E+01 1.46721813386666E+01 3.02110586210377E+01 Real space primitive translations (rprimd) [bohr] 1.27061090392853E+01 -7.33609066933332E+00 0.00000000000000E+00 1.27061090392853E+01 7.33609066933332E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110586210377E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63213696338515E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718585471264E+01 1.46718585471264E+01 3.02110586210377E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.49255753814057E-06 0.00000000000000E+00 -5.86718680242692E-08 0.00000000000000E+00 9.61810021466643E-07 0.00000000000000E+00 -5.86718680242692E-08 0.00000000000000E+00 -4.66162050317574E-07 Total energy (etotal) [Ha]= -6.97162119066295E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.71717E-09 Relative =-3.89748E-11 --- Iteration: (160/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716211929034 -6.972E+01 3.045E-10 8.592E-06 1.094E-04 4.740E-04 ETOT 2 -69.716211920034 8.999E-09 7.096E-11 3.782E-06 1.318E-04 3.836E-04 ETOT 3 -69.716211913810 6.224E-09 3.205E-10 7.475E-08 4.994E-05 3.987E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.994E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.46782213E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.44443800E-07 sigma(3 1)= -5.50601264E-08 sigma(3 3)= -4.73208164E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419360 2 1.90945 1.58094030 3 1.90945 1.51739909 4 1.90945 1.53053714 5 1.90945 1.51739909 6 1.90945 1.53053714 7 1.90945 1.50526280 8 1.90945 1.52806381 9 1.41465 4.63932575 10 1.50737 2.68858628 11 1.41465 4.63932575 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430989788846896 Compensation charge over fine fft grid = 0.430976736524983 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39954 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49117 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03973 1.31036 -0.00296 -0.00585 -2.09321 0.01475 0.03001 -0.01553 0.04242 -0.00296 1.30033 -0.00134 0.01475 -2.04168 0.00768 -0.00708 0.01940 -0.00585 -0.00134 1.29682 0.03001 0.00768 -2.02420 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10561 -0.04452 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00472 0.00000 0.84710 0.00645 0.00000 0.00364 0.00006 -0.04452 -0.00051 0.00000 0.00645 1.11093 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02957 0.01299 0.01685 0.01051 0.01112 -0.00914 -0.00410 0.02957 0.00249 0.02971 -0.02818 -0.01306 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84471 -0.04743 -0.00091 0.05437 -0.00635 -0.00981 0.01685 -0.02818 -0.04743 1.82080 0.09499 -0.00624 0.03454 0.00152 0.01051 -0.01306 -0.00091 0.09499 1.76860 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15441335521733E+00 -2.40638687174503E-16 1.23002620762388E-01 8.52969418954988E+00 -2.37117967693103E-15 -5.61867804604174E-01 1.07128862499266E+01 -3.76435955875236E+00 5.75345988791631E-01 1.49292824224951E+01 -3.60886411694863E+00 -6.83169743536010E-01 1.07128862499266E+01 3.76435955875237E+00 5.75345988791631E-01 1.49292824224951E+01 3.60886411694863E+00 -6.83169743536010E-01 1.71529270987901E+01 -5.43161357096032E-16 2.13849981162845E-01 2.13773802796252E+01 1.38850924512463E-15 -8.71420942798424E-01 1.05539332959874E+01 2.15771864656635E+00 3.76099500262238E+00 9.80711409328778E+00 -2.82433200016915E-15 2.85341403530446E+00 1.05539332959874E+01 -2.15771864656634E+00 3.76099500262238E+00 Reduced coordinates (xred) 1.63480891720434E-01 1.63480891720434E-01 4.07144232562433E-03 3.35653170009915E-01 3.35653170009914E-01 -1.85980782107901E-02 6.78128592705643E-01 1.64999929803143E-01 1.90442121974747E-02 8.33450604977855E-01 3.41517889724583E-01 -2.26132271993748E-02 1.64999929803143E-01 6.78128592705644E-01 1.90442121974747E-02 3.41517889724583E-01 8.33450604977855E-01 -2.26132271993748E-02 6.74987195052262E-01 6.74987195052262E-01 7.07853100400450E-03 8.41224233590288E-01 8.41224233590288E-01 -2.88444269557372E-02 2.68247441983294E-01 5.62371121390620E-01 1.24490633981846E-01 3.85921096455471E-01 3.85921096455471E-01 9.44492938757082E-02 5.62371121390620E-01 2.68247441983294E-01 1.24490633981846E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.98689E-04 1.24147E-04 (free atoms) 6.11098051076202E-05 -1.66930345799393E-21 -4.17968373871579E-05 -8.43582493872476E-05 -2.71603302680863E-21 -7.36136063565756E-05 2.80571437510705E-05 -1.01074654486299E-04 -1.39725996757078E-04 4.60771157023020E-05 -3.70848443562434E-06 6.57760683850089E-05 2.80571437510705E-05 1.01074654486299E-04 -1.39725996757078E-04 4.60771157023020E-05 3.70848443562434E-06 6.57760683850089E-05 -2.68112641662029E-05 -3.46798661040662E-22 1.34345273792407E-05 3.55279798267357E-05 -3.29088787493083E-21 2.27185613818415E-05 4.02216713573037E-05 -7.08348229333802E-05 3.12923078539083E-04 -2.14180133002258E-04 -8.07245354201403E-21 -3.98688945351378E-04 4.02216713573037E-05 7.08348229333802E-05 3.12923078539083E-04 Reduced forces (fred) -7.76468086888018E-04 -7.76468086888018E-04 1.26272709448523E-03 1.07186544613559E-03 1.07186544613559E-03 2.22394566383576E-03 -1.09799029664199E-03 3.84995820761421E-04 4.22127158269939E-03 -6.12666823623978E-04 -5.58255250687233E-04 -1.98716527159980E-03 3.84995820761421E-04 -1.09799029664199E-03 4.22127158269939E-03 -5.58255250687233E-04 -6.12666823623978E-04 -1.98716527159980E-03 3.40666951195772E-04 3.40666951195772E-04 -4.05871419558243E-04 -4.51422525051084E-04 -4.51422525051084E-04 -6.86352001680187E-04 -1.03071194394091E-03 8.58974423029071E-06 -9.45374038951656E-03 2.72139696451014E-03 2.72139696451014E-03 1.20448188197514E-02 8.58974423029071E-06 -1.03071194394091E-03 -9.45374038951656E-03 Scale of Primitive Cell (acell) [bohr] 1.46721858703404E+01 1.46721858703404E+01 3.02110679520744E+01 Real space primitive translations (rprimd) [bohr] 1.27061129637148E+01 -7.33609293517020E+00 0.00000000000000E+00 1.27061129637148E+01 7.33609293517020E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110679520744E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214218203968E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718630787005E+01 1.46718630787005E+01 3.02110679520744E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.46782213323161E-06 0.00000000000000E+00 -5.50601264426688E-08 0.00000000000000E+00 9.44443799999066E-07 0.00000000000000E+00 -5.50601264426688E-08 0.00000000000000E+00 -4.73208163774989E-07 Total energy (etotal) [Ha]= -6.97162119138099E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-7.18043E-09 Relative =-1.02995E-10 --- Iteration: (161/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212264380 -6.972E+01 6.332E-09 9.370E-05 5.369E-04 6.062E-04 ETOT 2 -69.716212054842 2.095E-07 4.137E-10 7.407E-06 4.135E-04 3.434E-04 ETOT 3 -69.716212043804 1.104E-08 1.586E-09 2.080E-06 1.345E-04 3.510E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 1.345E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.43203014E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.50307199E-07 sigma(3 1)= -3.91207902E-08 sigma(3 3)= -4.92994774E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418910 2 1.90945 1.58139625 3 1.90945 1.51768212 4 1.90945 1.53087530 5 1.90945 1.51768212 6 1.90945 1.53087530 7 1.90945 1.50543401 8 1.90945 1.52801721 9 1.41465 4.63987144 10 1.50737 2.68835659 11 1.41465 4.63987144 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430940245018669 Compensation charge over fine fft grid = 0.430987517713750 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39955 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65178 -1.87960 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00708 -1.87960 5.49121 0.00555 -0.00592 -0.00270 -0.03972 0.04243 0.01939 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31039 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30036 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01460 -0.03972 1.31039 -0.00296 -0.00585 -2.09338 0.01475 0.03000 -0.01553 0.04243 -0.00296 1.30036 -0.00134 0.01475 -2.04185 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29685 0.03000 0.00768 -2.02438 Augmentation waves occupancies Rhoij: Atom # 1 1.46751 -0.01095 0.00000 0.10561 -0.04455 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10561 0.00471 0.00000 0.84712 0.00646 0.00000 0.00364 0.00006 -0.04455 -0.00051 0.00000 0.00646 1.11081 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01295 0.01686 0.01051 0.01111 -0.00914 -0.00410 0.02956 0.00249 0.02970 -0.02819 -0.01304 0.00144 -0.00129 -0.00059 0.01295 0.02970 1.84462 -0.04739 -0.00088 0.05436 -0.00635 -0.00980 0.01686 -0.02819 -0.04739 1.82084 0.09496 -0.00624 0.03453 0.00152 0.01051 -0.01304 -0.00088 0.09496 1.76857 -0.00987 0.00153 0.02756 0.01111 0.00144 0.05436 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15441866389523E+00 -3.98356245086845E-17 1.23081789712826E-01 8.52978961602060E+00 4.73137477752923E-17 -5.62171265029108E-01 1.07130369246328E+01 -3.76423761389712E+00 5.75401731296270E-01 1.49293733867503E+01 -3.60886340130358E+00 -6.83096957625686E-01 1.07130369246328E+01 3.76423761389712E+00 5.75401731296270E-01 1.49293733867503E+01 3.60886340130358E+00 -6.83096957625686E-01 1.71529000385529E+01 3.70802161748019E-16 2.13930487605957E-01 2.13772679636727E+01 3.45877653069697E-16 -8.71230727254615E-01 1.05537243382852E+01 2.15786550859621E+00 3.76099658603091E+00 9.80722879112608E+00 -9.68798954929785E-17 2.85311698831608E+00 1.05537243382852E+01 -2.15786550859621E+00 3.76099658603091E+00 Reduced coordinates (xred) 1.63480927332236E-01 1.63480927332236E-01 4.07405853513088E-03 3.35656569352225E-01 3.35656569352225E-01 -1.86081031632780E-02 6.78125491815537E-01 1.65013995402802E-01 1.90460371106577E-02 8.33453252283968E-01 3.41521156032766E-01 -2.26107939852848E-02 1.65013995402802E-01 6.78125491815537E-01 1.90460371106577E-02 3.41521156032766E-01 8.33453252283968E-01 -2.26107939852848E-02 6.74985414712769E-01 6.74985414712769E-01 7.08118829754825E-03 8.41218922132943E-01 8.41218922132943E-01 -2.88381001667387E-02 2.68228925382276E-01 5.62372312102999E-01 1.24490554432689E-01 3.85925200862985E-01 3.85925200862985E-01 9.44393613799129E-02 5.62372312102999E-01 2.68228925382276E-01 1.24490554432689E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.51005E-04 1.26609E-04 (free atoms) 6.72710269526292E-05 1.03113413826764E-21 -3.86202359526060E-05 -8.08264763896160E-05 3.05104989294099E-21 -6.75013412762120E-05 9.25856277921664E-06 -1.31180038354913E-04 -1.69056604896762E-04 3.96522821113720E-05 -6.08943111244029E-06 5.97429818266967E-05 9.25856277921664E-06 1.31180038354913E-04 -1.69056604896762E-04 3.96522821113720E-05 6.08943111244029E-06 5.97429818266967E-05 -2.62509106341794E-05 7.06507899705882E-23 1.76927487301247E-05 5.59239271417416E-05 -2.96287981649364E-22 2.66663968094555E-05 5.12791608982253E-05 -1.23020997630853E-04 3.15697283823258E-04 -2.16497578648203E-04 -9.41171708298397E-22 -3.51004889817147E-04 5.12791608982253E-05 1.23020997630853E-04 3.15697283823258E-04 Reduced forces (fred) -8.54754173688533E-04 -8.54754173688533E-04 1.16675980946005E-03 1.02699142808109E-03 1.02699142808109E-03 2.03928976980826E-03 -1.07999044196000E-03 8.44709503452390E-04 5.10738599213551E-03 -5.48499589751426E-04 -4.59154229918579E-04 -1.80490119682938E-03 8.44709503452390E-04 -1.07999044196000E-03 5.10738599213551E-03 -4.59154229918579E-04 -5.48499589751426E-04 -1.80490119682938E-03 3.33547389480020E-04 3.33547389480020E-04 -5.34517400735659E-04 -7.10576488851845E-04 -7.10576488851845E-04 -8.05621180009565E-04 -1.55405392995890E-03 2.50934926532102E-04 -9.53756220372919E-03 2.75084560658369E-03 2.75084560658369E-03 1.06042438183230E-02 2.50934926532102E-04 -1.55405392995890E-03 -9.53756220372919E-03 Scale of Primitive Cell (acell) [bohr] 1.46722014229408E+01 1.46722014229408E+01 3.02110999759782E+01 Real space primitive translations (rprimd) [bohr] 1.27061264322668E+01 -7.33610071147042E+00 0.00000000000000E+00 1.27061264322668E+01 7.33610071147042E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110999759782E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216009236688E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718786309588E+01 1.46718786309588E+01 3.02110999759782E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.43203013517606E-06 0.00000000000000E+00 -3.91207902009421E-08 0.00000000000000E+00 9.50307198524386E-07 0.00000000000000E+00 -3.91207902009421E-08 0.00000000000000E+00 -4.92994774226515E-07 Total energy (etotal) [Ha]= -6.97162120438043E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.29994E-07 Relative =-1.86462E-09 --- Iteration: (162/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212127275 -6.972E+01 2.468E-09 2.292E-05 3.054E-04 4.284E-04 ETOT 2 -69.716212062801 6.447E-08 1.852E-10 2.463E-06 2.863E-04 3.505E-04 ETOT 3 -69.716212056946 5.855E-09 3.659E-10 4.844E-07 6.874E-05 3.321E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.874E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.57236761E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.07269598E-06 sigma(3 1)= -4.18497685E-08 sigma(3 3)= -3.88202339E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419903 2 1.90945 1.58138348 3 1.90945 1.51768887 4 1.90945 1.53055050 5 1.90945 1.51768887 6 1.90945 1.53055050 7 1.90945 1.50444587 8 1.90945 1.52803068 9 1.41465 4.63978719 10 1.50737 2.68854262 11 1.41465 4.63978719 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430997113986748 Compensation charge over fine fft grid = 0.430952033537891 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09574 33.39971 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85881 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13704 -0.00002 0.00000 8.87280 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86360 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00270 -0.03973 0.04243 0.01939 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31036 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30032 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29681 0.01461 -0.03973 1.31036 -0.00297 -0.00585 -2.09317 0.01477 0.03000 -0.01553 0.04243 -0.00297 1.30032 -0.00134 0.01477 -2.04164 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29681 0.03000 0.00768 -2.02416 Augmentation waves occupancies Rhoij: Atom # 1 1.46753 -0.01095 0.00000 0.10562 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27500 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00471 0.00000 0.84713 0.00646 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00646 1.11087 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01297 0.01686 0.01050 0.01111 -0.00914 -0.00410 0.02956 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01297 0.02971 1.84463 -0.04740 -0.00090 0.05437 -0.00635 -0.00981 0.01686 -0.02819 -0.04740 1.82080 0.09498 -0.00624 0.03454 0.00152 0.01050 -0.01306 -0.00090 0.09498 1.76855 -0.00988 0.00153 0.02757 0.01111 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15442348907531E+00 -8.78508150621730E-17 1.23079919417391E-01 8.52974886444782E+00 6.36572905926082E-16 -5.62066960416332E-01 1.07129892612680E+01 -3.76429329391258E+00 5.75356739835567E-01 1.49293362544117E+01 -3.60889046727276E+00 -6.83184111610255E-01 1.07129892612680E+01 3.76429329391258E+00 5.75356739835567E-01 1.49293362544117E+01 3.60889046727275E+00 -6.83184111610256E-01 1.71528209035865E+01 -2.02414183002581E-15 2.13951803237221E-01 2.13772307711231E+01 2.41168636937188E-15 -8.71144478142742E-01 1.05538654394217E+01 2.15778841943380E+00 3.76098918852354E+00 9.80724663684819E+00 -1.49415474804127E-15 2.85318459438309E+00 1.05538654394217E+01 -2.15778841943380E+00 3.76098918852354E+00 Reduced coordinates (xred) 1.63481143918108E-01 1.63481143918108E-01 4.07399729318712E-03 3.35655020572900E-01 3.35655020572900E-01 -1.86046536767759E-02 6.78127521935792E-01 1.65008351823830E-01 1.90445509860795E-02 8.33453771967288E-01 3.41517905921306E-01 -2.26136825131472E-02 1.65008351823830E-01 6.78127521935792E-01 1.90445509860795E-02 3.41517905921306E-01 8.33453771967288E-01 -2.26136825131472E-02 6.74982410944559E-01 6.74982410944559E-01 7.08189501087517E-03 8.41217596004504E-01 8.41217596004504E-01 -2.88352499963285E-02 2.68239775788491E-01 5.62372702371971E-01 1.24490329911492E-01 3.85925966164759E-01 3.85925966164759E-01 9.44416145988916E-02 5.62372702371971E-01 2.68239775788491E-01 1.24490329911492E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.32055E-04 1.14264E-04 (free atoms) 7.18440736656331E-05 -3.63091334213847E-21 -3.36422609470471E-05 -7.37408728408216E-05 -1.81269976160271E-21 -6.52841233100495E-05 1.41411425695682E-05 -1.27948402257777E-04 -1.25884937783374E-04 4.84783835448377E-05 -4.84964102672140E-06 6.65027481198491E-05 1.41411425695682E-05 1.27948402257777E-04 -1.25884937783374E-04 4.84783835448377E-05 4.84964102672139E-06 6.65027481198491E-05 -1.60697106290978E-05 -3.97691247092323E-21 2.04523151864924E-05 5.60474784100380E-05 -6.15576539076139E-21 2.77914149629525E-05 2.89594427832332E-05 -1.50350099585178E-04 2.50750877867587E-04 -2.21238906401030E-04 -1.80176195574085E-20 -3.32054722300472E-04 2.89594427832332E-05 1.50350099585178E-04 2.50750877867587E-04 Reduced forces (fred) -9.12859734260470E-04 -9.12859734260470E-04 1.01636954283347E-03 9.36960700459388E-04 9.36960700459388E-04 1.97230485392639E-03 -1.11832132750770E-03 7.58963095448808E-04 3.80312181948455E-03 -6.51549819088121E-04 -5.80394920740482E-04 -2.00912084387341E-03 7.58963095448809E-04 -1.11832132750770E-03 3.80312181948455E-03 -5.80394920740482E-04 -6.51549819088121E-04 -2.00912084387341E-03 2.04183741623466E-04 2.04183741623466E-04 -6.17886837888224E-04 -7.12146230536353E-04 -7.12146230536353E-04 -8.39609078743285E-04 -1.47094557362332E-03 7.35021011036072E-04 -7.57545860263416E-03 2.81108905718871E-03 2.81108905718871E-03 1.00317367739177E-02 7.35021011036072E-04 -1.47094557362332E-03 -7.57545860263416E-03 Scale of Primitive Cell (acell) [bohr] 1.46721990257788E+01 1.46721990257788E+01 3.02110950400521E+01 Real space primitive translations (rprimd) [bohr] 1.27061243563245E+01 -7.33609951288941E+00 0.00000000000000E+00 1.27061243563245E+01 7.33609951288941E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110950400521E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63215733179993E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718762338495E+01 1.46718762338495E+01 3.02110950400521E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.57236761283752E-06 0.00000000000000E+00 -4.18497684867122E-08 0.00000000000000E+00 1.07269597878406E-06 0.00000000000000E+00 -4.18497684867122E-08 0.00000000000000E+00 -3.88202339381887E-07 Total energy (etotal) [Ha]= -6.97162120569457E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31414E-08 Relative =-1.88498E-10 --- Iteration: (163/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212286329 -6.972E+01 3.006E-07 1.646E-04 6.322E-04 6.611E-04 ETOT 2 -69.716211969271 3.171E-07 2.807E-09 3.369E-05 5.189E-04 3.346E-04 ETOT 3 -69.716211913161 5.611E-08 7.655E-09 2.701E-06 1.897E-04 4.032E-04 ETOT 4 -69.716211913862 -7.017E-10 5.169E-10 1.833E-06 5.036E-05 4.011E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.036E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.68785265E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.16338383E-06 sigma(3 1)= -5.99972856E-08 sigma(3 3)= -2.39656180E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420066 2 1.90945 1.58092790 3 1.90945 1.51738432 4 1.90945 1.53037464 5 1.90945 1.51738432 6 1.90945 1.53037464 7 1.90945 1.50440710 8 1.90945 1.52835799 9 1.41465 4.63939490 10 1.50737 2.68864664 11 1.41465 4.63939490 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430982929137254 Compensation charge over fine fft grid = 0.431045725294144 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39965 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00709 -1.87960 5.49119 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31038 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30035 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01461 -0.03973 1.31038 -0.00297 -0.00585 -2.09331 0.01476 0.03002 -0.01552 0.04242 -0.00297 1.30035 -0.00134 0.01476 -2.04178 0.00768 -0.00709 0.01941 -0.00585 -0.00134 1.29684 0.03002 0.00768 -2.02431 Augmentation waves occupancies Rhoij: Atom # 1 1.46753 -0.01095 0.00000 0.10562 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00472 0.00000 0.84708 0.00644 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00644 1.11099 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01301 0.01684 0.01050 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01307 0.00145 -0.00129 -0.00059 0.01301 0.02971 1.84476 -0.04744 -0.00092 0.05437 -0.00635 -0.00981 0.01684 -0.02819 -0.04744 1.82079 0.09500 -0.00624 0.03453 0.00152 0.01050 -0.01307 -0.00092 0.09500 1.76864 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15453363800299E+00 4.41561516761403E-17 1.23020335991297E-01 8.52975454849235E+00 -1.62896972514665E-16 -5.61796903008557E-01 1.07128415454196E+01 -3.76446407398533E+00 5.75273360672712E-01 1.49292421605663E+01 -3.60897337710081E+00 -6.83421968025644E-01 1.07128415454196E+01 3.76446407398533E+00 5.75273360672712E-01 1.49292421605663E+01 3.60897337710081E+00 -6.83421968025644E-01 1.71526476665882E+01 -2.82648244999295E-16 2.13917959765237E-01 2.13771913080990E+01 8.05781076175893E-17 -8.70983465886819E-01 1.05541503691305E+01 2.15761545781105E+00 3.76099831778383E+00 9.80717096509575E+00 3.76929231998323E-17 2.85346530163789E+00 1.05541503691305E+01 -2.15761545781105E+00 3.76099831778383E+00 Reduced coordinates (xred) 1.63485584150512E-01 1.63485584150512E-01 4.07202769062093E-03 3.35655461365109E-01 3.35655461365109E-01 -1.85957266912177E-02 6.78133787510572E-01 1.64991006061519E-01 1.90418034177827E-02 8.33456259203368E-01 3.41508773318472E-01 -2.26215702936786E-02 1.64991006061519E-01 6.78133787510572E-01 1.90418034177827E-02 3.41508773318472E-01 8.33456259203368E-01 -2.26215702936786E-02 6.74976030486064E-01 6.74976030486064E-01 7.08077935786818E-03 8.41216587232094E-01 8.41216587232094E-01 -2.88299390713340E-02 2.68262950003820E-01 5.62372490049586E-01 1.24490712620700E-01 3.85923238032395E-01 3.85923238032395E-01 9.44509672231551E-02 5.62372490049586E-01 2.68262950003820E-01 1.24490712620700E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.01131E-04 1.26097E-04 (free atoms) 5.75084108959983E-05 3.69048026190203E-22 -3.90400369369422E-05 -8.75788342172886E-05 -9.71975652988316E-22 -7.71698258356693E-05 4.43241442030615E-05 -1.05409293154989E-04 -1.46425750652485E-04 4.82906562566119E-05 -3.46114478621968E-06 7.19304299028737E-05 4.43241442030615E-05 1.05409293154989E-04 -1.46425750652485E-04 4.82906562566119E-05 3.46114478621968E-06 7.19304299028737E-05 -2.02168999538190E-05 1.48103332618046E-21 1.38130393729221E-05 2.54360185241450E-05 -1.25652080738158E-21 1.38255573981997E-05 2.75702218876234E-05 -6.28912910540432E-05 3.19346678639871E-04 -2.15518739943629E-04 8.94359875770606E-21 -4.01131449779029E-04 2.75702218876234E-05 6.28912910540432E-05 3.19346678639871E-04 Reduced forces (fred) -7.30708547719908E-04 -7.30708547719908E-04 1.17944150334668E-03 1.11278683873998E-03 1.11278683873998E-03 2.33138343448894E-03 -1.33648028789704E-03 2.10104840030138E-04 4.42367940781358E-03 -6.38977972901979E-04 -5.88195400590263E-04 -2.17309564839933E-03 2.10104840030138E-04 -1.33648028789704E-03 4.42367940781358E-03 -5.88195400590263E-04 -6.38977972901979E-04 -2.17309564839933E-03 2.56878278750729E-04 2.56878278750729E-04 -4.17306775352199E-04 -3.23193005439974E-04 -3.23193005439974E-04 -4.17684958358947E-04 -8.11686912462000E-04 1.11066029987824E-04 -9.64780661842476E-03 2.73840613950249E-03 2.73840613950249E-03 1.21186125138966E-02 1.11066029987824E-04 -8.11686912462000E-04 -9.64780661842476E-03 Scale of Primitive Cell (acell) [bohr] 1.46721895350644E+01 1.46721895350644E+01 3.02110754980003E+01 Real space primitive translations (rprimd) [bohr] 1.27061161373658E+01 -7.33609476753222E+00 0.00000000000000E+00 1.27061161373658E+01 7.33609476753222E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110754980003E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214640232128E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718667433439E+01 1.46718667433439E+01 3.02110754980003E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.68785265415320E-06 0.00000000000000E+00 -5.99972856480137E-08 0.00000000000000E+00 1.16338382812482E-06 0.00000000000000E+00 -5.99972856480137E-08 0.00000000000000E+00 -2.39656179746195E-07 Total energy (etotal) [Ha]= -6.97162119138624E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.43083E-07 Relative = 2.05237E-09 --- Iteration: (164/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212185283 -6.972E+01 3.138E-09 4.097E-05 3.624E-04 5.280E-04 ETOT 2 -69.716212072850 1.124E-07 5.563E-10 5.335E-06 2.996E-04 3.880E-04 ETOT 3 -69.716212065430 7.420E-09 5.868E-10 6.243E-07 6.780E-05 3.623E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.780E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.38113344E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.64505140E-07 sigma(3 1)= -5.16909680E-08 sigma(3 3)= -5.53245646E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420054 2 1.90945 1.58136184 3 1.90945 1.51739438 4 1.90945 1.53038490 5 1.90945 1.51739438 6 1.90945 1.53038490 7 1.90945 1.50442553 8 1.90945 1.52834525 9 1.41465 4.63928810 10 1.50737 2.68858983 11 1.41465 4.63928810 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431018732077099 Compensation charge over fine fft grid = 0.430973764187829 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39958 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85878 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87276 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86357 Atom # 11 0.65177 -1.87958 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87958 5.49112 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01940 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31033 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00296 1.30029 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29678 0.01461 -0.03972 1.31033 -0.00296 -0.00585 -2.09300 0.01476 0.03001 -0.01553 0.04242 -0.00296 1.30029 -0.00134 0.01476 -2.04147 0.00768 -0.00709 0.01940 -0.00585 -0.00134 1.29678 0.03001 0.00768 -2.02399 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01095 0.00000 0.10562 -0.04453 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00472 0.00000 0.84710 0.00645 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00645 1.11093 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01299 0.01685 0.01051 0.01112 -0.00914 -0.00410 0.02956 0.00249 0.02971 -0.02819 -0.01305 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84468 -0.04743 -0.00091 0.05437 -0.00635 -0.00981 0.01685 -0.02819 -0.04743 1.82078 0.09499 -0.00624 0.03454 0.00152 0.01051 -0.01305 -0.00091 0.09499 1.76856 -0.00988 0.00153 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15450249519848E+00 5.05617264025834E-16 1.23073686546768E-01 8.52977996367875E+00 2.82080319590479E-15 -5.61951728637128E-01 1.07129306476027E+01 -3.76438201628013E+00 5.75304979687753E-01 1.49292992138001E+01 -3.60894955700622E+00 -6.83336426509421E-01 1.07129306476027E+01 3.76438201628012E+00 5.75304979687752E-01 1.49292992138001E+01 3.60894955700622E+00 -6.83336426509421E-01 1.71527014015312E+01 7.63413064740548E-16 2.13935738952380E-01 2.13771799762263E+01 4.70442111922879E-15 -8.70998949888136E-01 1.05539950465916E+01 2.15771050550345E+00 3.76100872143957E+00 9.80722144556132E+00 3.35243385959186E-16 2.85331402847849E+00 1.05539950465916E+01 -2.15771050550345E+00 3.76100872143957E+00 Reduced coordinates (xred) 1.63484274312445E-01 1.63484274312445E-01 4.07379151620134E-03 3.35656288332601E-01 3.35656288332602E-01 -1.86008418929312E-02 6.78131351229443E-01 1.65000019954968E-01 1.90428401979309E-02 8.33456450886792E-01 3.41512465743914E-01 -2.26187271636458E-02 1.65000019954968E-01 6.78131351229443E-01 1.90428401979309E-02 3.41512465743913E-01 8.33456450886792E-01 -2.26187271636458E-02 6.74977796828456E-01 6.74977796828456E-01 7.08136420391766E-03 8.41215707367849E-01 8.41215707367849E-01 -2.88304367264258E-02 2.68250221424398E-01 5.62372565916949E-01 1.24490992767471E-01 3.85925025415695E-01 3.85925025415695E-01 9.44459112944247E-02 5.62372565916949E-01 2.68250221424398E-01 1.24490992767471E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.62270E-04 1.09494E-04 (free atoms) 6.03466749725183E-05 -1.33893331338171E-21 -3.71704085641292E-05 -8.45826018671195E-05 1.71986168186207E-21 -6.63882364808097E-05 3.40004410055569E-05 -9.38866281896798E-05 -1.11168084325571E-04 4.26228071163122E-05 -5.81890344802543E-06 6.99520634147646E-05 3.40004410055569E-05 9.38866281896798E-05 -1.11168084325571E-04 4.26228071163122E-05 5.81890344802543E-06 6.99520634147646E-05 -2.20950216551064E-05 1.67592957767032E-21 1.80109697213711E-05 3.59389281147569E-05 5.64252985371628E-22 2.08048554944548E-05 2.13141344460277E-05 -1.04991887640451E-04 2.54722451946794E-04 -1.85482744700843E-04 2.76116790115951E-21 -3.62270042242862E-04 2.13141344460277E-05 1.04991887640451E-04 2.54722451946794E-04 Reduced forces (fred) -7.66772256244997E-04 -7.66772256244997E-04 1.12295859870185E-03 1.07471691691810E-03 1.07471691691810E-03 2.00566105912330E-03 -1.12077533209500E-03 2.56747782108919E-04 3.35850912101853E-03 -5.84258665848715E-04 -4.98882567531692E-04 -2.11332815922702E-03 2.56747782108919E-04 -1.12077533209500E-03 3.35850912101853E-03 -4.98882567531692E-04 -5.84258665848715E-04 -2.11332815922702E-03 2.80742056028494E-04 2.80742056028494E-04 -5.44131046735140E-04 -4.56644430039074E-04 -4.56644430039074E-04 -6.28537384299661E-04 -1.04105084221832E-03 4.99410827535411E-04 -7.69544319650319E-03 2.35676651138688E-03 2.35676651138688E-03 1.09445732426330E-02 4.99410827535411E-04 -1.04105084221832E-03 -7.69544319650319E-03 Scale of Primitive Cell (acell) [bohr] 1.46721971037335E+01 1.46721971037335E+01 3.02110910824249E+01 Real space primitive translations (rprimd) [bohr] 1.27061226918332E+01 -7.33609855186674E+00 0.00000000000000E+00 1.27061226918332E+01 7.33609855186674E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110910824249E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63215511837705E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718743118464E+01 1.46718743118464E+01 3.02110910824249E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.38113344397145E-06 0.00000000000000E+00 -5.16909680380929E-08 0.00000000000000E+00 8.64505139507084E-07 0.00000000000000E+00 -5.16909680380929E-08 0.00000000000000E+00 -5.53245645700619E-07 Total energy (etotal) [Ha]= -6.97162120654304E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.51568E-07 Relative =-2.17407E-09 --- Iteration: (165/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212574243 -6.972E+01 1.322E-08 2.637E-04 8.014E-04 7.801E-04 ETOT 2 -69.716212048378 5.259E-07 1.363E-09 2.865E-05 6.475E-04 2.720E-04 ETOT 3 -69.716212012126 3.625E-08 6.749E-09 7.353E-06 2.103E-04 3.251E-04 ETOT 4 -69.716211998747 1.338E-08 2.142E-09 1.848E-06 7.517E-05 2.633E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 7.517E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.39652405E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.53748719E-07 sigma(3 1)= -1.81117339E-08 sigma(3 3)= -5.04541825E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51418811 2 1.90945 1.58145185 3 1.90945 1.51753985 4 1.90945 1.53057667 5 1.90945 1.51753985 6 1.90945 1.53057667 7 1.90945 1.50407286 8 1.90945 1.52786314 9 1.41465 4.63986517 10 1.50737 2.68766655 11 1.41465 4.63986517 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430938868912962 Compensation charge over fine fft grid = 0.430985438858492 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39955 0.00000 -0.00086 -0.00110 0.00000 0.00632 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85877 0.00000 0.00000 -0.00098 0.00632 0.00000 -1.13703 -0.00002 0.00000 8.87275 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86356 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00707 -1.87960 5.49119 0.00555 -0.00592 -0.00270 -0.03971 0.04243 0.01937 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31038 -0.00297 -0.00584 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30034 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37001 -0.00584 -0.00134 1.29683 0.01460 -0.03971 1.31038 -0.00297 -0.00584 -2.09327 0.01477 0.02998 -0.01553 0.04243 -0.00297 1.30034 -0.00134 0.01477 -2.04177 0.00768 -0.00707 0.01937 -0.00584 -0.00134 1.29683 0.02998 0.00768 -2.02428 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01095 0.00000 0.10564 -0.04456 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27501 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00471 0.00000 0.84714 0.00647 0.00000 0.00364 0.00006 -0.04456 -0.00050 0.00000 0.00647 1.11071 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00270 0.02955 0.01293 0.01687 0.01050 0.01111 -0.00914 -0.00410 0.02955 0.00249 0.02970 -0.02820 -0.01304 0.00144 -0.00129 -0.00059 0.01293 0.02970 1.84453 -0.04735 -0.00086 0.05436 -0.00636 -0.00980 0.01687 -0.02820 -0.04735 1.82085 0.09494 -0.00624 0.03453 0.00152 0.01050 -0.01304 -0.00086 0.09494 1.76851 -0.00987 0.00153 0.02756 0.01111 0.00144 0.05436 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00636 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15445521554233E+00 -8.08446261716021E-17 1.23210415562195E-01 8.52987761292593E+00 1.26891212468296E-16 -5.62499978073593E-01 1.07131925236610E+01 -3.76415655046822E+00 5.75392959276038E-01 1.49294333402503E+01 -3.60894479265383E+00 -6.83225700475256E-01 1.07131925236610E+01 3.76415655046822E+00 5.75392959276038E-01 1.49294333402503E+01 3.60894479265383E+00 -6.83225700475256E-01 1.71525864515933E+01 7.93267412379932E-17 2.14176212284154E-01 2.13769169532066E+01 -2.19599981003283E-17 -8.70594670198357E-01 1.05537363959785E+01 2.15793251573396E+00 3.76098921982325E+00 9.80752524508877E+00 1.69691763184803E-16 2.85273943248750E+00 1.05537363959785E+01 -2.15793251573396E+00 3.76098921982325E+00 Reduced coordinates (xred) 1.63482106358844E-01 1.63482106358844E-01 4.07830963520055E-03 3.35659499692606E-01 3.35659499692606E-01 -1.86189541680396E-02 6.78125014176316E-01 1.65025381593343E-01 1.90457165421820E-02 8.33459836774991E-01 3.41517426225520E-01 -2.26150195545630E-02 1.65025381593343E-01 6.78125014176316E-01 1.90457165421820E-02 3.41517426225520E-01 8.33459836774991E-01 -2.26150195545630E-02 6.74972004059161E-01 6.74972004059161E-01 7.08931064150419E-03 8.41203775140967E-01 8.41203775140967E-01 -2.88170007026064E-02 2.68224407454176E-01 5.62376461471222E-01 1.24490113137780E-01 3.85936254466361E-01 3.85936254466361E-01 9.44267143418360E-02 5.62376461471222E-01 2.68224407454176E-01 1.24490113137780E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.63338E-04 1.21987E-04 (free atoms) 8.01452377939462E-05 -6.32788719076662E-22 -2.79105264164576E-05 -6.28420701096803E-05 -5.62607801935947E-21 -5.98290701890406E-05 -6.06008986910785E-06 -1.65393807009049E-04 -1.71060405686417E-04 4.16448354486509E-05 -6.62314296212594E-06 5.97203276014896E-05 -6.06008986910785E-06 1.65393807009049E-04 -1.71060405686417E-04 4.16448354486509E-05 6.62314296212594E-06 5.97203276014896E-05 -1.02471773057097E-05 -1.41956433120487E-21 2.47251148961058E-05 8.19345444203454E-05 -3.31549191365631E-21 3.04884149633805E-05 3.45281791116442E-05 -2.06480315220883E-04 2.59271926975837E-04 -2.29216384181276E-04 4.42969687785067E-21 -2.63337631035808E-04 3.45281791116442E-05 2.06480315220883E-04 2.59271926975837E-04 Reduced forces (fred) -1.01833713967170E-03 -1.01833713967170E-03 8.43209041473934E-04 7.98480554653422E-04 7.98480554653422E-04 1.80750488807085E-03 -1.13634715971297E-03 1.29034794012932E-03 5.16793121565541E-03 -5.77733504676807E-04 -4.80557262939614E-04 -1.80421964967555E-03 1.29034794012932E-03 -1.13634715971297E-03 5.16793121565541E-03 -4.80557262939614E-04 -5.77733504676807E-04 -1.80421964967555E-03 1.30202136950843E-04 1.30202136950843E-04 -7.46974102917129E-04 -1.04107233195609E-03 -1.04107233195609E-03 -9.21090013629150E-04 -1.95348289533980E-03 1.07604268498010E-03 -7.83290253162280E-03 2.91245697758329E-03 2.91245697758329E-03 7.95573211828738E-03 1.07604268498010E-03 -1.95348289533980E-03 -7.83290253162280E-03 Scale of Primitive Cell (acell) [bohr] 1.46722246964756E+01 1.46722246964756E+01 3.02111478978315E+01 Real space primitive translations (rprimd) [bohr] 1.27061465871479E+01 -7.33611234823779E+00 0.00000000000000E+00 1.27061465871479E+01 7.33611234823779E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111478978315E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63218689416936E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719019039815E+01 1.46719019039815E+01 3.02111478978315E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.39652404595915E-06 0.00000000000000E+00 -1.81117339459011E-08 0.00000000000000E+00 9.53748719488307E-07 0.00000000000000E+00 -1.81117339459011E-08 0.00000000000000E+00 -5.04541825341830E-07 Total energy (etotal) [Ha]= -6.97162119987474E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 6.66830E-08 Relative = 9.56491E-10 --- Iteration: (166/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212470084 -6.972E+01 8.657E-09 1.626E-04 6.027E-04 7.691E-04 ETOT 2 -69.716212090288 3.798E-07 3.414E-09 1.170E-05 5.691E-04 2.954E-04 ETOT 3 -69.716212065027 2.526E-08 2.204E-09 1.012E-06 1.185E-04 3.220E-04 ETOT 4 -69.716212064798 2.290E-10 2.000E-10 4.447E-07 2.905E-05 3.230E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 2.905E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.71858908E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.22622864E-06 sigma(3 1)= -4.01293854E-08 sigma(3 3)= -2.24889558E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420204 2 1.90945 1.58138711 3 1.90945 1.51753111 4 1.90945 1.53040330 5 1.90945 1.51753111 6 1.90945 1.53040330 7 1.90945 1.50389464 8 1.90945 1.52792911 9 1.41465 4.63934703 10 1.50737 2.68850386 11 1.41465 4.63934703 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430957441730641 Compensation charge over fine fft grid = 0.430984197321186 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09574 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09574 33.39982 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13704 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85884 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13704 -0.00002 0.00000 8.87283 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86363 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87960 5.49119 0.00555 -0.00592 -0.00271 -0.03972 0.04243 0.01939 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31038 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30035 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29684 0.01461 -0.03972 1.31038 -0.00297 -0.00585 -2.09330 0.01477 0.03000 -0.01553 0.04243 -0.00297 1.30035 -0.00134 0.01477 -2.04178 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29684 0.03000 0.00768 -2.02430 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01095 0.00000 0.10564 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27498 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00472 0.00000 0.84710 0.00646 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00646 1.11087 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00272 0.02956 0.01297 0.01686 0.01050 0.01111 -0.00914 -0.00410 0.02956 0.00249 0.02971 -0.02819 -0.01305 0.00145 -0.00129 -0.00059 0.01297 0.02971 1.84465 -0.04740 -0.00089 0.05437 -0.00635 -0.00981 0.01686 -0.02819 -0.04740 1.82080 0.09497 -0.00624 0.03453 0.00152 0.01050 -0.01305 -0.00089 0.09497 1.76856 -0.00988 0.00153 0.02756 0.01111 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15451758960535E+00 -2.79625523718379E-17 1.23131847048794E-01 8.52982437454474E+00 1.42614249769564E-15 -5.62114253849505E-01 1.07130098626370E+01 -3.76433126024479E+00 5.75305098276524E-01 1.49293356703812E+01 -3.60897909669170E+00 -6.83370912039861E-01 1.07130098626370E+01 3.76433126024479E+00 5.75305098276524E-01 1.49293356703812E+01 3.60897909669169E+00 -6.83370912039861E-01 1.71525865495078E+01 5.86212534015166E-15 2.14029596176272E-01 2.13770395847918E+01 5.87330978695662E-15 -8.70749682966973E-01 1.05539633294203E+01 2.15775811994122E+00 3.76101283537354E+00 9.80734739396742E+00 1.42919418711527E-16 2.85314244067666E+00 1.05539633294203E+01 -2.15775811994122E+00 3.76101283537354E+00 Reduced coordinates (xred) 1.63484748059332E-01 1.63484748059332E-01 4.07571365614344E-03 3.35657789090084E-01 3.35657789090084E-01 -1.86062078628564E-02 6.78130510363834E-01 1.65006475134748E-01 1.90428301182341E-02 8.33459285836896E-01 3.41511635875974E-01 -2.26198520136577E-02 1.65006475134749E-01 6.78130510363834E-01 1.90428301182341E-02 3.41511635875973E-01 8.33459285836895E-01 -2.26198520136577E-02 6.74972780865886E-01 6.74972780865886E-01 7.08446570779385E-03 8.41209564142447E-01 8.41209564142448E-01 -2.88221646877815E-02 2.68245530822349E-01 5.62374149428715E-01 1.24491037383596E-01 3.85929697793244E-01 3.85929697793244E-01 9.44401622090520E-02 5.62374149428715E-01 2.68245530822349E-01 1.24491037383596E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.22954E-04 1.13966E-04 (free atoms) 6.86939661691645E-05 8.83370471032776E-22 -3.45519699510104E-05 -7.63040305103895E-05 3.76713270910318E-21 -6.64297116707448E-05 2.18646654805421E-05 -1.28363227578574E-04 -1.37701635359681E-04 4.58452001876925E-05 -5.22161908251733E-06 6.60581931591014E-05 2.18646654805421E-05 1.28363227578574E-04 -1.37701635359681E-04 4.58452001876925E-05 5.22161908251733E-06 6.60581931591014E-05 -1.35693768527276E-05 -1.37670400049468E-21 1.89190445700963E-05 5.26519882740928E-05 -1.48154819809648E-21 1.95194781846242E-05 2.02353760218216E-05 -1.34215870633283E-04 2.64392073477282E-04 -2.07363030460253E-04 -1.07271311773551E-20 -3.22954103686369E-04 2.02353760218216E-05 1.34215870633283E-04 2.64392073477282E-04 Reduced forces (fred) -8.72834604259154E-04 -8.72834604259154E-04 1.04385347896791E-03 9.69529086585338E-04 9.69529086585338E-04 2.00691554584761E-03 -1.21950130704448E-03 6.63870653983298E-04 4.16011970760499E-03 -6.20821507188526E-04 -5.44208826464516E-04 -1.99569155799887E-03 6.63870653983298E-04 -1.21950130704448E-03 4.16011970760499E-03 -5.44208826464516E-04 -6.20821507188526E-04 -1.99569155799887E-03 1.72414293944354E-04 1.72414293944354E-04 -5.71565399056688E-04 -6.69003114997084E-04 -6.69003114997084E-04 -5.89705167015009E-04 -1.24173493787140E-03 7.27508218786719E-04 -7.98757888774816E-03 2.63478204452545E-03 2.63478204452545E-03 9.75680301754028E-03 7.27508218786719E-04 -1.24173493787140E-03 -7.98757888774816E-03 Scale of Primitive Cell (acell) [bohr] 1.46722078943903E+01 1.46722078943903E+01 3.02111133011501E+01 Real space primitive translations (rprimd) [bohr] 1.27061320365420E+01 -7.33610394719515E+00 0.00000000000000E+00 1.27061320365420E+01 7.33610394719515E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111133011501E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216754487949E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718851022659E+01 1.46718851022659E+01 3.02111133011501E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.71858908221369E-06 0.00000000000000E+00 -4.01293853669372E-08 0.00000000000000E+00 1.22622864076205E-06 0.00000000000000E+00 -4.01293853669372E-08 0.00000000000000E+00 -2.24889557862406E-07 Total energy (etotal) [Ha]= -6.97162120647979E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.60505E-08 Relative =-9.47420E-10 --- Iteration: (167/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212090651 -6.972E+01 6.518E-10 1.159E-05 1.429E-04 2.960E-04 ETOT 2 -69.716212072954 1.770E-08 3.581E-10 1.304E-06 1.338E-04 3.427E-04 ETOT 3 -69.716212070881 2.074E-09 2.460E-10 2.161E-07 3.616E-05 3.572E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 3.616E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.55940341E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03900215E-06 sigma(3 1)= -4.96911958E-08 sigma(3 3)= -3.77199948E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420337 2 1.90945 1.58135899 3 1.90945 1.51738960 4 1.90945 1.53039736 5 1.90945 1.51738960 6 1.90945 1.53039736 7 1.90945 1.50387516 8 1.90945 1.52833501 9 1.41465 4.63934436 10 1.50737 2.68851991 11 1.41465 4.63934436 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430972780770955 Compensation charge over fine fft grid = 0.430975004020950 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39966 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85880 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87279 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86359 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49118 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01939 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31037 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30033 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29682 0.01461 -0.03973 1.31037 -0.00297 -0.00585 -2.09324 0.01477 0.03001 -0.01553 0.04242 -0.00297 1.30033 -0.00134 0.01477 -2.04171 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29682 0.03001 0.00768 -2.02423 Augmentation waves occupancies Rhoij: Atom # 1 1.46755 -0.01095 0.00000 0.10564 -0.04453 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00472 0.00000 0.84708 0.00645 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00645 1.11092 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01299 0.01686 0.01050 0.01111 -0.00914 -0.00410 0.02956 0.00249 0.02970 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01299 0.02970 1.84468 -0.04743 -0.00090 0.05437 -0.00635 -0.00981 0.01686 -0.02819 -0.04743 1.82078 0.09498 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00090 0.09498 1.76858 -0.00988 0.00154 0.02757 0.01111 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15453270149222E+00 4.84452471264985E-16 1.23129027426329E-01 8.52980621194687E+00 1.26877170166434E-15 -5.61981933164781E-01 1.07129565012443E+01 -3.76438372985948E+00 5.75279518198858E-01 1.49293040390741E+01 -3.60898867697467E+00 -6.83423701326235E-01 1.07129565012443E+01 3.76438372985948E+00 5.75279518198857E-01 1.49293040390741E+01 3.60898867697466E+00 -6.83423701326235E-01 1.71526158075429E+01 7.53238486378039E-15 2.13938183980564E-01 2.13771181477709E+01 8.53311092670017E-15 -8.70871195692668E-01 1.05540008115927E+01 2.15770828253270E+00 3.76105645978244E+00 9.80729558174246E+00 -1.81753853362313E-15 2.85329249694243E+00 1.05540008115927E+01 -2.15770828253270E+00 3.76105645978245E+00 Reduced coordinates (xred) 1.63485394272338E-01 1.63485394272338E-01 4.07562161047495E-03 3.35657180198847E-01 3.35657180198847E-01 -1.86018338597963E-02 6.78132200460806E-01 1.65000851205517E-01 1.90419894109675E-02 8.33458956839651E-01 3.41509845867322E-01 -2.26216064924459E-02 1.65000851205517E-01 6.78132200460806E-01 1.90419894109675E-02 3.41509845867322E-01 8.33458956839651E-01 -2.26216064924459E-02 6.74974145008144E-01 6.74974145008145E-01 7.08144216000287E-03 8.41212920899480E-01 8.41212920899481E-01 -2.88261958962428E-02 2.68250487082546E-01 5.62372404976567E-01 1.24492520619293E-01 3.85927780602290E-01 3.85927780602290E-01 9.44451589086296E-02 5.62372404976567E-01 2.68250487082546E-01 1.24492520619293E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.57192E-04 1.16577E-04 (free atoms) 6.21174408975021E-05 -1.59070951899404E-21 -3.93229472243641E-05 -7.89515678814116E-05 3.52113812613490E-22 -6.94696332105526E-05 2.36997722791691E-05 -1.08676095772405E-04 -1.33844054399498E-04 4.55316387863611E-05 -4.33753443992814E-06 6.74334789077744E-05 2.36997722791691E-05 1.08676095772405E-04 -1.33844054399498E-04 4.55316387863611E-05 4.33753443992814E-06 6.74334789077744E-05 -1.78055178709867E-05 -5.91885603608089E-22 1.51856162241984E-05 3.91404368134472E-05 -1.41623399681889E-21 1.66427766722284E-05 3.92066887843157E-05 -8.77656211768734E-05 2.83488895599364E-04 -2.21376991658243E-04 -5.82092167300347E-21 -3.57192452676790E-04 3.92066887843157E-05 8.77656211768734E-05 2.83488895599364E-04 Reduced forces (fred) -7.89272156972580E-04 -7.89272156972580E-04 1.18798963937885E-03 1.00316872971235E-03 1.00316872971235E-03 2.09875429821424E-03 -1.09839122467400E-03 4.96126542926912E-04 4.04357661728228E-03 -6.10351425352774E-04 -5.46710238365981E-04 -2.03723982926877E-03 4.96126542926912E-04 -1.09839122467400E-03 4.04357661728228E-03 -5.46710238365981E-04 -6.10351425352774E-04 -2.03723982926877E-03 2.26239189718658E-04 2.26239189718658E-04 -4.58774227653860E-04 -4.97323401322554E-04 -4.97323401322554E-04 -5.02796653167778E-04 -1.14202272429380E-03 1.45692309600430E-04 -8.56451244433509E-03 2.81284439902334E-03 2.81284439902334E-03 1.07911782558717E-02 1.45692309600430E-04 -1.14202272429380E-03 -8.56451244433509E-03 Scale of Primitive Cell (acell) [bohr] 1.46722032685111E+01 1.46722032685111E+01 3.02111037761378E+01 Real space primitive translations (rprimd) [bohr] 1.27061280305306E+01 -7.33610163425555E+00 0.00000000000000E+00 1.27061280305306E+01 7.33610163425555E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111037761378E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216221772247E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718804764884E+01 1.46718804764884E+01 3.02111037761378E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.55940340801298E-06 0.00000000000000E+00 -4.96911958278418E-08 0.00000000000000E+00 1.03900214940593E-06 0.00000000000000E+00 -4.96911958278418E-08 0.00000000000000E+00 -3.77199948446390E-07 Total energy (etotal) [Ha]= -6.97162120708807E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.08281E-09 Relative =-8.72511E-11 --- Iteration: (168/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212075921 -6.972E+01 1.237E-10 1.030E-06 3.831E-05 3.741E-04 ETOT 2 -69.716212074938 9.821E-10 1.517E-10 1.126E-07 5.169E-05 3.612E-04 ETOT 3 -69.716212074557 3.815E-10 1.922E-10 1.682E-08 4.721E-06 3.583E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 4.721E-06 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.49365234E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.71463926E-07 sigma(3 1)= -5.15070369E-08 sigma(3 3)= -4.34089841E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51420615 2 1.90945 1.58135663 3 1.90945 1.51738272 4 1.90945 1.53039626 5 1.90945 1.51738272 6 1.90945 1.53039626 7 1.90945 1.50386914 8 1.90945 1.52795201 9 1.41465 4.63933365 10 1.50737 2.68853150 11 1.41465 4.63933365 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430981782432687 Compensation charge over fine fft grid = 0.430971016299334 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09573 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09573 33.39962 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85879 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13703 -0.00002 0.00000 8.87278 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86358 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01940 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30032 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29681 0.01461 -0.03973 1.31035 -0.00297 -0.00585 -2.09314 0.01477 0.03001 -0.01553 0.04242 -0.00297 1.30032 -0.00134 0.01477 -2.04161 0.00768 -0.00708 0.01940 -0.00585 -0.00134 1.29681 0.03001 0.00768 -2.02414 Augmentation waves occupancies Rhoij: Atom # 1 1.46755 -0.01095 0.00000 0.10564 -0.04453 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00472 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00472 0.00000 0.84708 0.00645 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00645 1.11093 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02956 0.01299 0.01686 0.01050 0.01112 -0.00914 -0.00410 0.02956 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84468 -0.04743 -0.00090 0.05437 -0.00635 -0.00981 0.01686 -0.02819 -0.04743 1.82077 0.09498 -0.00624 0.03453 0.00152 0.01050 -0.01306 -0.00090 0.09498 1.76857 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15455526747358E+00 1.37942443615841E-15 1.23154194983027E-01 8.52981678551726E+00 1.41841918335428E-15 -5.61955782692436E-01 1.07129552697200E+01 -3.76439202782804E+00 5.75246799016533E-01 1.49293071854519E+01 -3.60901011159990E+00 -6.83466333535460E-01 1.07129552697200E+01 3.76439202782803E+00 5.75246799016532E-01 1.49293071854519E+01 3.60901011159989E+00 -6.83466333535460E-01 1.71525867555400E+01 7.74646170362626E-15 2.13914917751292E-01 2.13771046710593E+01 1.21686285083737E-14 -8.70832961604811E-01 1.05540086284529E+01 2.15770210864451E+00 3.76108558577364E+00 9.80730754752799E+00 9.09898231239457E-16 2.85332015912294E+00 1.05540086284529E+01 -2.15770210864452E+00 3.76108558577364E+00 Reduced coordinates (xred) 1.63486255260302E-01 1.63486255260302E-01 4.07645399355320E-03 3.35657540829561E-01 3.35657540829561E-01 -1.86009651954821E-02 6.78132605528179E-01 1.65000209928476E-01 1.90409032469647E-02 8.33460403865159E-01 3.41508452363097E-01 -2.26230138988264E-02 1.65000209928477E-01 6.78132605528178E-01 1.90409032469647E-02 3.41508452363096E-01 8.33460403865157E-01 -2.26230138988264E-02 6.74972890274234E-01 6.74972890274235E-01 7.08067086848355E-03 8.41212251607436E-01 8.41212251607437E-01 -2.88249255702654E-02 2.68251171157353E-01 5.62372198886261E-01 1.24493464135228E-01 3.85928187713450E-01 3.85928187713450E-01 9.44460589356751E-02 5.62372198886262E-01 2.68251171157353E-01 1.24493464135228E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.58293E-04 1.13435E-04 (free atoms) 6.00104680511313E-05 1.76165243658093E-21 -3.88466600677247E-05 -8.01753478309340E-05 4.16151923980046E-22 -6.83950428435859E-05 2.71963344770802E-05 -1.02521047740121E-04 -1.23774654302933E-04 4.41895296508687E-05 -4.29003086683763E-06 6.92879908770678E-05 2.71963344770802E-05 1.02521047740121E-04 -1.23774654302933E-04 4.41895296508687E-05 4.29003086683763E-06 6.92879908770678E-05 -1.81285672878878E-05 3.34267958819706E-21 1.62118278929662E-05 3.63514475721705E-05 1.60372978711083E-21 1.59913544773720E-05 3.55060509703697E-05 -9.14790106125241E-05 2.71152415992045E-04 -2.11841830701117E-04 -6.94772893919962E-21 -3.58292984591387E-04 3.55060509703697E-05 9.14790106125241E-05 2.71152415992045E-04 Reduced forces (fred) -7.62500816195288E-04 -7.62500816195288E-04 1.17360067254185E-03 1.01871840272500E-03 1.01871840272500E-03 2.06629007847320E-03 -1.09766511503368E-03 4.06544785206395E-04 3.73936954374737E-03 -5.92950021761745E-04 -5.30005806456898E-04 -2.09326702863603E-03 4.06544785206395E-04 -1.09766511503368E-03 3.73936954374737E-03 -5.30005806456898E-04 -5.92950021761745E-04 -2.09326702863603E-03 2.30343935022934E-04 2.30343935022934E-04 -4.89777295786761E-04 -4.61886223250972E-04 -4.61886223250972E-04 -4.83116549448006E-04 -1.12224393413799E-03 2.19954926103228E-04 -8.19181513197844E-03 2.69168986777901E-03 2.69168986777901E-03 1.08244283279539E-02 2.19954926103228E-04 -1.12224393413799E-03 -8.19181513197844E-03 Scale of Primitive Cell (acell) [bohr] 1.46722056923674E+01 1.46722056923674E+01 3.02111087670293E+01 Real space primitive translations (rprimd) [bohr] 1.27061301295902E+01 -7.33610284618370E+00 0.00000000000000E+00 1.27061301295902E+01 7.33610284618370E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111087670293E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216500903210E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718829002914E+01 1.46718829002914E+01 3.02111087670293E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.49365233970651E-06 0.00000000000000E+00 -5.15070369163270E-08 0.00000000000000E+00 9.71463925835168E-07 0.00000000000000E+00 -5.15070369163270E-08 0.00000000000000E+00 -4.34089840692831E-07 Total energy (etotal) [Ha]= -6.97162120745570E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.67629E-09 Relative =-5.27322E-11 --- Iteration: (169/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212169557 -6.972E+01 1.384E-09 4.713E-05 4.089E-04 6.801E-04 ETOT 2 -69.716212107888 6.167E-08 6.509E-10 1.348E-05 4.595E-04 3.457E-04 ETOT 3 -69.716212085544 2.234E-08 1.339E-09 6.233E-07 6.279E-05 3.549E-04 At SCF step 3, forces are converged : for the second time, max diff in force= 6.279E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.34493181E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.21360859E-07 sigma(3 1)= -4.93544007E-08 sigma(3 3)= -5.46646088E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51466497 2 1.90945 1.58078858 3 1.90945 1.51669705 4 1.90945 1.53026427 5 1.90945 1.51669705 6 1.90945 1.53026427 7 1.90945 1.50429646 8 1.90945 1.52793830 9 1.41465 4.63933995 10 1.50737 2.69014874 11 1.41465 4.63933995 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430965782006570 Compensation charge over fine fft grid = 0.430946382928047 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09572 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09572 33.39951 0.00000 -0.00086 -0.00110 0.00000 0.00635 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85876 0.00000 0.00000 -0.00098 0.00635 0.00000 -1.13703 -0.00002 0.00000 8.87275 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13623 0.00000 0.00023 8.86355 Atom # 11 0.65177 -1.87959 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00708 -1.87959 5.49116 0.00555 -0.00592 -0.00271 -0.03973 0.04241 0.01939 -0.00205 0.00555 -0.37255 0.00057 0.00109 1.31035 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00297 1.30031 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29680 0.01461 -0.03973 1.31035 -0.00297 -0.00585 -2.09312 0.01477 0.03000 -0.01552 0.04241 -0.00297 1.30031 -0.00134 0.01477 -2.04158 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29680 0.03000 0.00768 -2.02412 Augmentation waves occupancies Rhoij: Atom # 1 1.46755 -0.01095 0.00000 0.10562 -0.04454 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27493 0.00000 0.00000 0.00906 0.00000 0.00000 0.10562 0.00471 0.00000 0.84705 0.00646 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00646 1.11092 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02956 0.01298 0.01688 0.01050 0.01112 -0.00914 -0.00410 0.02956 0.00249 0.02970 -0.02818 -0.01305 0.00145 -0.00129 -0.00059 0.01298 0.02970 1.84466 -0.04745 -0.00090 0.05436 -0.00636 -0.00981 0.01688 -0.02818 -0.04745 1.82073 0.09498 -0.00625 0.03453 0.00152 0.01050 -0.01305 -0.00090 0.09498 1.76853 -0.00988 0.00154 0.02756 0.01112 0.00145 0.05436 -0.00625 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00636 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15462511327344E+00 7.81738410858023E-17 1.23322588699774E-01 8.52986905483327E+00 7.79235376481061E-18 -5.61967947128334E-01 1.07130127159132E+01 -3.76437633092285E+00 5.75098397886664E-01 1.49293468685215E+01 -3.60910863581927E+00 -6.83657757618993E-01 1.07130127159132E+01 3.76437633092285E+00 5.75098397886664E-01 1.49293468685215E+01 3.60910863581927E+00 -6.83657757618993E-01 1.71523945865892E+01 9.59241862629003E-17 2.13903481986580E-01 2.13769468888097E+01 -2.31905007205336E-16 -8.70530702494914E-01 1.05540253295827E+01 2.15771392350975E+00 3.76121880530418E+00 9.80747964496481E+00 -1.96640482519348E-16 2.85329799721047E+00 1.05540253295827E+01 -2.15771392350975E+00 3.76121880530418E+00 Reduced coordinates (xred) 1.63488793090524E-01 1.63488793090524E-01 4.08202263388908E-03 3.35659165140929E-01 3.35659165140929E-01 -1.86013438728783E-02 6.78132922391341E-01 1.65003327708544E-01 1.90359665786922E-02 8.33467606423991E-01 3.41502858837208E-01 -2.26293209529398E-02 1.65003327708544E-01 6.78132922391341E-01 1.90359665786922E-02 3.41502858837208E-01 8.33467606423991E-01 -2.26293209529398E-02 6.74964458433277E-01 6.74964458433277E-01 7.08028321609908E-03 8.41204958696764E-01 8.41204958696764E-01 -2.88148835387372E-02 2.68250677432229E-01 5.62372936653999E-01 1.24497713323536E-01 3.85934462604700E-01 3.85934462604700E-01 9.44452036617426E-02 5.62372936653999E-01 2.68250677432229E-01 1.24497713323536E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.54947E-04 1.13563E-04 (free atoms) 5.67764711644405E-05 2.58836110093448E-21 -4.20076188556186E-05 -7.75097987597390E-05 -5.09067390105399E-21 -6.99999022406818E-05 2.42993065059520E-05 -9.88947644284425E-05 -1.30206977604060E-04 4.01699597022553E-05 -3.13125467716455E-06 6.82511728588808E-05 2.42993065059520E-05 9.88947644284425E-05 -1.30206977604060E-04 4.01699597022553E-05 3.13125467716455E-06 6.82511728588808E-05 -1.57953339801641E-05 4.17643292945452E-23 1.50992840076327E-05 3.57445275720942E-05 1.62767918269757E-21 9.06171325843733E-06 3.87555185909388E-05 -6.62242945373920E-05 2.83352470367510E-04 -2.05665435594924E-04 -7.27033837810821E-21 -3.54946807414432E-04 3.87555185909388E-05 6.62242945373920E-05 2.83352470367510E-04 Reduced forces (fred) -7.21410160549109E-04 -7.21410160549109E-04 1.26909837769634E-03 9.84850858473453E-04 9.84850858473453E-04 2.11477738545205E-03 -1.03425364609564E-03 4.16752549314906E-04 3.93370223173108E-03 -5.33376628954626E-04 -4.87434157052976E-04 -2.06194626381430E-03 4.16752549314906E-04 -1.03425364609564E-03 3.93370223173108E-03 -4.87434157052976E-04 -5.33376628954626E-04 -2.06194626381430E-03 2.00697827618665E-04 2.00697827618665E-04 -4.56166699291500E-04 -4.54175204018082E-04 -4.54175204018082E-04 -2.73764757649290E-04 -9.78262158721919E-04 -6.60443532466108E-06 -8.56040333291965E-03 2.61321515530999E-03 2.61321515530999E-03 1.07233504237981E-02 -6.60443532466108E-06 -9.78262158721919E-04 -8.56040333291965E-03 Scale of Primitive Cell (acell) [bohr] 1.46722245995181E+01 1.46722245995181E+01 3.02111476981893E+01 Real space primitive translations (rprimd) [bohr] 1.27061465031827E+01 -7.33611229975906E+00 0.00000000000000E+00 1.27061465031827E+01 7.33611229975906E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111476981893E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63218678251298E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719018070262E+01 1.46719018070262E+01 3.02111476981893E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.34493181070669E-06 0.00000000000000E+00 -4.93544006545401E-08 0.00000000000000E+00 8.21360858791685E-07 0.00000000000000E+00 -4.93544006545401E-08 0.00000000000000E+00 -5.46646087942388E-07 Total energy (etotal) [Ha]= -6.97162120855440E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.09870E-08 Relative =-1.57596E-10 --- Iteration: (170/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212935684 -6.972E+01 6.778E-08 4.527E-04 1.498E-03 1.214E-03 ETOT 2 -69.716211844705 1.091E-06 7.132E-10 5.292E-05 1.400E-03 3.529E-04 ETOT 3 -69.716211753520 9.119E-08 7.125E-09 1.192E-05 1.595E-04 3.347E-04 ETOT 4 -69.716211715857 3.766E-08 1.983E-09 2.918E-06 9.593E-05 4.120E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 9.593E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.15038814E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.59394563E-06 sigma(3 1)= -6.20875931E-08 sigma(3 3)= 3.86737003E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51419072 2 1.90945 1.58138437 3 1.90945 1.51745859 4 1.90945 1.53086363 5 1.90945 1.51745859 6 1.90945 1.53086363 7 1.90945 1.50542216 8 1.90945 1.52809382 9 1.41465 4.63966865 10 1.50737 2.68882040 11 1.41465 4.63966865 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431046803575673 Compensation charge over fine fft grid = 0.430976246290931 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09578 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09578 33.40028 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85897 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13705 -0.00002 0.00000 8.87296 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13625 0.00000 0.00023 8.86376 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00709 -1.87961 5.49122 0.00555 -0.00592 -0.00271 -0.03972 0.04243 0.01942 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31042 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30038 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29687 0.01461 -0.03972 1.31042 -0.00296 -0.00585 -2.09351 0.01474 0.03002 -0.01553 0.04243 -0.00296 1.30038 -0.00134 0.01474 -2.04197 0.00768 -0.00709 0.01942 -0.00585 -0.00134 1.29687 0.03002 0.00768 -2.02449 Augmentation waves occupancies Rhoij: Atom # 1 1.46754 -0.01094 0.00000 0.10572 -0.04447 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00474 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27502 0.00000 0.00000 0.00906 0.00000 0.00000 0.10572 0.00474 0.00000 0.84712 0.00643 0.00000 0.00364 0.00006 -0.04447 -0.00050 0.00000 0.00643 1.11099 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02958 0.01300 0.01683 0.01052 0.01111 -0.00914 -0.00411 0.02958 0.00249 0.02970 -0.02818 -0.01307 0.00145 -0.00129 -0.00059 0.01300 0.02970 1.84475 -0.04742 -0.00093 0.05438 -0.00634 -0.00981 0.01683 -0.02818 -0.04742 1.82084 0.09500 -0.00623 0.03454 0.00152 0.01052 -0.01307 -0.00093 0.09500 1.76865 -0.00989 0.00154 0.02758 0.01111 0.00145 0.05438 -0.00623 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00634 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15442036498689E+00 3.66080600525275E-17 1.22660642980559E-01 8.52973431516692E+00 -1.65763353227740E-16 -5.61946083208041E-01 1.07128151366843E+01 -3.76447419789834E+00 5.75673477811094E-01 1.49291863609998E+01 -3.60879031818945E+00 -6.83041537336530E-01 1.07128151366843E+01 3.76447419789834E+00 5.75673477811094E-01 1.49291863609998E+01 3.60879031818945E+00 -6.83041537336530E-01 1.71529564354547E+01 2.74032410822451E-16 2.14029484065427E-01 2.13773782952438E+01 3.71391817488683E-16 -8.71379137335692E-01 1.05540617012702E+01 2.15763304274681E+00 3.76066679025326E+00 9.80683002139631E+00 -1.43006954353023E-16 2.85333851222023E+00 1.05540617012702E+01 -2.15763304274681E+00 3.76066679025326E+00 Reduced coordinates (xred) 1.63481519395630E-01 1.63481519395630E-01 4.06013144443753E-03 3.35655471371380E-01 3.35655471371380E-01 -1.86007092990137E-02 6.78135067115769E-01 1.64989673129518E-01 1.90550932409509E-02 8.33443588683347E-01 3.41519874429985E-01 -2.26090321737230E-02 1.64989673129518E-01 6.78135067115769E-01 1.90550932409509E-02 3.41519874429985E-01 8.33443588683347E-01 -2.26090321737230E-02 6.74989802146331E-01 6.74989802146331E-01 7.08448787789670E-03 8.41225965926695E-01 8.41225965926695E-01 -2.88431052500210E-02 2.68258906632661E-01 5.62371550150364E-01 1.24480037900823E-01 3.85910748431835E-01 3.85910748431835E-01 9.44469972893111E-02 5.62371550150364E-01 2.68258906632661E-01 1.24480037900823E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.11962E-04 1.18998E-04 (free atoms) 6.45423891127408E-05 5.78638003645791E-23 -4.13761389723602E-05 -9.52177323237774E-05 -2.18122363766284E-21 -6.71011349437858E-05 3.37358390181551E-05 -8.45236735735706E-05 -1.12329117421953E-04 5.02814615238392E-05 -6.39415155617978E-06 6.46352196570657E-05 3.37358390181551E-05 8.45236735735706E-05 -1.12329117421953E-04 5.02814615238392E-05 6.39415155617977E-06 6.46352196570657E-05 -3.09572632138955E-05 2.37836485264999E-21 1.00289695177917E-05 3.46978762637363E-05 -7.02205902133503E-23 2.03867850065328E-05 2.66404220171000E-05 -6.93251822035378E-05 2.92705412345387E-04 -1.94380714956992E-04 -5.05764433786589E-22 -4.11961509769178E-04 2.66404220171000E-05 6.93251822035378E-05 2.92705412345387E-04 Reduced forces (fred) -8.20081122093013E-04 -8.20081122093013E-04 1.25001465589392E-03 1.20984465931121E-03 1.20984465931121E-03 2.02719258466525E-03 -1.04872264906019E-03 1.91421731102802E-04 3.39357529601465E-03 -6.85788544253909E-04 -5.91972566042731E-04 -1.95269481070302E-03 1.91421731102802E-04 -1.04872264906019E-03 3.39357529601465E-03 -5.91972566042731E-04 -6.85788544253909E-04 -1.95269481070302E-03 3.93345636912109E-04 3.93345636912109E-04 -3.02985227527571E-04 -4.40874186589295E-04 -4.40874186589295E-04 -6.15905221648346E-04 -8.47070367937184E-04 1.70079401809404E-04 -8.84292407118080E-03 2.46981800684080E-03 2.46981800684080E-03 1.24457703803551E-02 1.70079401809404E-04 -8.47070367937184E-04 -8.84292407118080E-03 Scale of Primitive Cell (acell) [bohr] 1.46721542939512E+01 1.46721542939512E+01 3.02110029340568E+01 Real space primitive translations (rprimd) [bohr] 1.27060856185618E+01 -7.33607714697562E+00 0.00000000000000E+00 1.27060856185618E+01 7.33607714697562E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110029340568E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63210581888312E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718315030060E+01 1.46718315030060E+01 3.02110029340568E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.15038814442599E-06 0.00000000000000E+00 -6.20875930773892E-08 0.00000000000000E+00 1.59394563242420E-06 0.00000000000000E+00 -6.20875930773892E-08 0.00000000000000E+00 3.86737003340063E-08 Total energy (etotal) [Ha]= -6.97162117158567E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.69687E-07 Relative = 5.30275E-09 --- Iteration: (171/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214795010 -6.972E+01 1.067E-07 1.682E-03 2.785E-03 2.493E-03 ETOT 2 -69.716211027776 3.767E-06 9.926E-09 1.815E-04 2.724E-03 4.217E-04 ETOT 3 -69.716210751287 2.765E-07 2.389E-08 4.356E-05 2.617E-04 4.099E-04 ETOT 4 -69.716210630682 1.206E-07 9.677E-09 1.037E-05 1.777E-04 5.532E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.777E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.67922516E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.06258185E-06 sigma(3 1)= -8.05613078E-08 sigma(3 3)= 2.65801798E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51411485 2 1.90945 1.58147083 3 1.90945 1.51755665 4 1.90945 1.53083991 5 1.90945 1.51755665 6 1.90945 1.53083991 7 1.90945 1.50470088 8 1.90945 1.52800783 9 1.41465 4.63905555 10 1.50737 2.69011699 11 1.41465 4.63905555 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431234979289739 Compensation charge over fine fft grid = 0.431107218868473 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09580 33.40051 0.00000 -0.00085 -0.00110 0.00000 0.00621 0.01417 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00003 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85903 0.00000 0.00000 -0.00097 0.00621 0.00000 -1.13705 -0.00003 0.00000 8.87303 0.00023 -0.00107 0.01417 0.00000 -0.00003 -1.13625 0.00000 0.00023 8.86382 Atom # 11 0.65179 -1.87964 -0.00205 0.00218 0.00100 0.01459 -0.01554 -0.00710 -1.87964 5.49134 0.00554 -0.00593 -0.00271 -0.03969 0.04245 0.01945 -0.00205 0.00554 -0.37259 0.00057 0.00109 1.31058 -0.00295 -0.00586 0.00218 -0.00593 0.00057 -0.37072 0.00022 -0.00295 1.30054 -0.00134 0.00100 -0.00271 0.00109 0.00022 -0.37004 -0.00586 -0.00134 1.29702 0.01459 -0.03969 1.31058 -0.00295 -0.00586 -2.09431 0.01468 0.03007 -0.01554 0.04245 -0.00295 1.30054 -0.00134 0.01468 -2.04276 0.00768 -0.00710 0.01945 -0.00586 -0.00134 1.29702 0.03007 0.00768 -2.02527 Augmentation waves occupancies Rhoij: Atom # 1 1.46747 -0.01094 0.00000 0.10586 -0.04442 0.00000 -0.00043 -0.00042 -0.01094 0.00015 0.00000 0.00478 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27519 0.00000 0.00000 0.00906 0.00000 0.00000 0.10586 0.00478 0.00000 0.84720 0.00640 0.00000 0.00363 0.00006 -0.04442 -0.00049 0.00000 0.00640 1.11094 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00280 0.02962 0.01300 0.01674 0.01054 0.01110 -0.00915 -0.00411 0.02962 0.00249 0.02967 -0.02819 -0.01309 0.00144 -0.00129 -0.00059 0.01300 0.02967 1.84493 -0.04729 -0.00096 0.05440 -0.00632 -0.00983 0.01674 -0.02819 -0.04729 1.82120 0.09500 -0.00621 0.03457 0.00152 0.01054 -0.01309 -0.00096 0.09500 1.76892 -0.00990 0.00154 0.02760 0.01110 0.00144 0.05440 -0.00621 -0.00990 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00632 0.03457 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00983 0.00152 0.02760 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15413381424707E+00 6.78596675035329E-17 1.21257620697646E-01 8.52974249011835E+00 -9.19167541045841E-17 -5.62219100767882E-01 1.07125918452115E+01 -3.76459136126671E+00 5.77287920831843E-01 1.49288437468982E+01 -3.60822142498293E+00 -6.81854854202231E-01 1.07125918452115E+01 3.76459136126671E+00 5.77287920831843E-01 1.49288437468982E+01 3.60822142498293E+00 -6.81854854202231E-01 1.71539811676366E+01 5.01567346738131E-17 2.14179018789607E-01 2.13781685117199E+01 -2.62245084520705E-17 -8.72786386936960E-01 1.05538998655338E+01 2.15752443560371E+00 3.75947838264628E+00 9.80548562057816E+00 -1.62109104188355E-16 2.85296100818200E+00 1.05538998655338E+01 -2.15752443560371E+00 3.75947838264628E+00 Reduced coordinates (xred) 1.63471791211007E-01 1.63471791211007E-01 4.01372867953309E-03 3.35658971467440E-01 3.35658971467440E-01 -1.86099225430139E-02 6.78140687156040E-01 1.64974463079702E-01 1.91087130925024E-02 8.33399224307680E-01 3.41548399981610E-01 -2.25699660594072E-02 1.64974463079702E-01 6.78140687156040E-01 1.91087130925024E-02 3.41548399981610E-01 8.33399224307680E-01 -2.25699660594072E-02 6.75036518625410E-01 6.75036518625410E-01 7.08950468699728E-03 8.41265027967091E-01 8.41265027967091E-01 -2.88899595109979E-02 2.68262480676433E-01 5.62363104548302E-01 1.24441879344949E-01 3.85861498392828E-01 3.85861498392828E-01 9.44353959301464E-02 5.62363104548302E-01 2.68262480676433E-01 1.24441879344949E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.53174E-04 1.76956E-04 (free atoms) 7.35871803937634E-05 2.12953516142477E-21 -3.73063609648893E-05 -1.48176681017580E-04 4.13955586877767E-21 -1.04411312131633E-04 3.64553716401485E-05 -1.05850153064003E-04 -2.34135856365787E-04 6.80941216720952E-05 -8.53448457658227E-06 5.86640282101743E-05 3.64553716401485E-05 1.05850153064003E-04 -2.34135856365787E-04 6.80941216720952E-05 8.53448457658227E-06 5.86640282101743E-05 -6.67752596443108E-05 -1.44106216595745E-21 4.45074603128932E-06 4.60893085837265E-05 -1.44673694467264E-21 4.97888770169948E-05 3.32452829596005E-05 -2.48055406674301E-05 4.95797652595603E-04 -1.80314100859287E-04 -7.44904836073491E-21 -5.53173598831742E-04 3.32452829596005E-05 2.48055406674301E-05 4.95797652595603E-04 Reduced forces (fred) -9.34996160818503E-04 -9.34996160818503E-04 1.12705190825610E-03 1.88272776770242E-03 1.88272776770242E-03 3.15434058798262E-03 -1.23971822303658E-03 3.13316848711350E-04 7.07341206387268E-03 -9.27810591698483E-04 -8.02592502890339E-04 -1.77228234623294E-03 3.13316848711350E-04 -1.23971822303658E-03 7.07341206387268E-03 -8.02592502890339E-04 -9.27810591698483E-04 -1.77228234623294E-03 8.48444132130122E-04 8.48444132130122E-04 -1.34460228175268E-04 -5.85609155697665E-04 -5.85609155697665E-04 -1.50415766642971E-03 -6.04387048627050E-04 -2.40439774909885E-04 -1.49784025033337E-02 2.29106470913461E-03 2.29106470913461E-03 1.67117709697543E-02 -2.40439774909885E-04 -6.04387048627050E-04 -1.49784025033337E-02 Scale of Primitive Cell (acell) [bohr] 1.46720153612709E+01 1.46720153612709E+01 3.02107168618462E+01 Real space primitive translations (rprimd) [bohr] 1.27059653028606E+01 -7.33600768063546E+00 0.00000000000000E+00 1.27059653028606E+01 7.33600768063546E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107168618462E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63194582680585E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716925733823E+01 1.46716925733823E+01 3.02107168618462E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.67922516196328E-06 0.00000000000000E+00 -8.05613077529048E-08 0.00000000000000E+00 2.06258185133782E-06 0.00000000000000E+00 -8.05613077529048E-08 0.00000000000000E+00 2.65801798327478E-07 Total energy (etotal) [Ha]= -6.97162106306815E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.08518E-06 Relative = 1.55656E-08 --- Iteration: (172/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716225275932 -6.972E+01 1.584E-07 6.575E-03 4.815E-03 5.311E-03 ETOT 2 -69.716216286915 8.989E-06 1.057E-07 2.649E-03 5.406E-03 5.024E-04 ETOT 3 -69.716211610521 4.676E-06 2.123E-07 6.382E-05 9.413E-04 8.462E-04 ETOT 4 -69.716211976478 -3.660E-07 8.995E-09 1.067E-04 4.383E-04 5.873E-04 ETOT 5 -69.716211793066 1.834E-07 4.670E-09 2.241E-05 1.445E-04 4.428E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.445E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.34897035E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.00748860E-07 sigma(3 1)= -5.01782669E-08 sigma(3 3)= -1.33287542E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51412271 2 1.90945 1.58129411 3 1.90945 1.51733753 4 1.90945 1.53047052 5 1.90945 1.51733753 6 1.90945 1.53047052 7 1.90945 1.50435569 8 1.90945 1.52827050 9 1.41465 4.63968923 10 1.50737 2.68856199 11 1.41465 4.63968923 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430931835244369 Compensation charge over fine fft grid = 0.431160483145140 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09559 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09559 33.39793 0.00000 -0.00086 -0.00110 0.00000 0.00633 0.01419 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13700 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13620 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85835 0.00000 0.00000 -0.00098 0.00633 0.00000 -1.13700 -0.00002 0.00000 8.87233 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13620 0.00000 0.00023 8.86314 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00708 -1.87957 5.49110 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01940 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31031 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00296 1.30028 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37000 -0.00585 -0.00134 1.29677 0.01461 -0.03972 1.31031 -0.00296 -0.00585 -2.09294 0.01475 0.03001 -0.01553 0.04242 -0.00296 1.30028 -0.00134 0.01475 -2.04142 0.00767 -0.00708 0.01940 -0.00585 -0.00134 1.29677 0.03001 0.00767 -2.02394 Augmentation waves occupancies Rhoij: Atom # 1 1.46734 -0.01096 0.00000 0.10549 -0.04454 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00470 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10549 0.00470 0.00000 0.84703 0.00645 0.00000 0.00364 0.00006 -0.04454 -0.00051 0.00000 0.00645 1.11084 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02955 0.01299 0.01682 0.01049 0.01111 -0.00914 -0.00411 0.02955 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01299 0.02971 1.84479 -0.04738 -0.00089 0.05436 -0.00635 -0.00981 0.01682 -0.02819 -0.04738 1.82096 0.09496 -0.00624 0.03452 0.00152 0.01049 -0.01306 -0.00089 0.09496 1.76874 -0.00988 0.00153 0.02756 0.01111 0.00145 0.05436 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03452 0.00153 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15448331663777E+00 -8.06814451420634E-16 1.22947445226069E-01 8.52979036646047E+00 1.38787980087926E-15 -5.61966473751541E-01 1.07129107286102E+01 -3.76440059348958E+00 5.75453092541186E-01 1.49292542881800E+01 -3.60891011876985E+00 -6.83260255570100E-01 1.07129107286102E+01 3.76440059348959E+00 5.75453092541186E-01 1.49292542881800E+01 3.60891011876985E+00 -6.83260255570100E-01 1.71527709402920E+01 -7.77114203154029E-16 2.13936538954081E-01 2.13772402354235E+01 -4.16461933318639E-15 -8.71114308063632E-01 1.05539977031789E+01 2.15768880737908E+00 3.76091790616303E+00 9.80711094844588E+00 -4.19920682715609E-16 2.85329490170908E+00 1.05539977031789E+01 -2.15768880737907E+00 3.76091790616303E+00 Reduced coordinates (xred) 1.63483659126429E-01 1.63483659126429E-01 4.06961634752066E-03 3.35656984132234E-01 3.35656984132235E-01 -1.86013458362850E-02 6.78132412241449E-01 1.64998110774040E-01 1.90477590512827E-02 8.33452706297964E-01 3.41513677264668E-01 -2.26162251730112E-02 1.64998110774040E-01 6.78132412241451E-01 1.90477590512827E-02 3.41513677264668E-01 8.33452706297966E-01 -2.26162251730112E-02 6.74981109262428E-01 6.74981109262427E-01 7.08139672734669E-03 8.41218796502502E-01 8.41218796502502E-01 -2.88342797374632E-02 2.68252033741458E-01 5.62371671506194E-01 1.24488092977136E-01 3.85921006564144E-01 3.85921006564144E-01 9.44453587867684E-02 5.62371671506193E-01 2.68252033741459E-01 1.24488092977136E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.42767E-04 1.65888E-04 (free atoms) 5.80823537124514E-05 -3.33530459582817E-21 -2.93253052329136E-05 -9.22900630540393E-05 -2.51212138093249E-21 -1.00914617981323E-04 4.01822792352356E-05 -1.66028249770294E-04 -2.74005813889761E-04 4.81425399537822E-05 -1.05869833928225E-06 7.83367579071591E-05 4.01822792352356E-05 1.66028249770294E-04 -2.74005813889761E-04 4.81425399537822E-05 1.05869833928224E-06 7.83367579071591E-05 -2.51580063521161E-05 -4.41829083383184E-21 2.24524267125144E-05 3.84502177785244E-05 -2.53747876728232E-21 3.04955541621456E-05 4.14190799901500E-05 -1.22405188489684E-04 4.42767347550740E-04 -2.38572300443156E-04 4.82501717743660E-21 -4.16904640796700E-04 4.14190799901500E-05 1.22405188489684E-04 4.42767347550740E-04 Reduced forces (fred) -7.38000882714597E-04 -7.38000882714597E-04 8.85948711371271E-04 1.17264786370160E-03 1.17264786370160E-03 3.04873811368661E-03 -1.72855909761238E-03 7.07438029003510E-04 8.27800753635162E-03 -6.19471206066068E-04 -6.03937788614444E-04 -2.36663690862308E-03 7.07438029003510E-04 -1.72855909761238E-03 8.27800753635162E-03 -6.03937788614444E-04 -6.19471206066068E-04 -2.36663690862308E-03 3.19660442603945E-04 3.19660442603945E-04 -6.78311729583787E-04 -4.88552767706387E-04 -4.88552767706387E-04 -9.21303178191044E-04 -1.42425122274757E-03 3.71700296685344E-04 -1.33764732501262E-02 3.03132633346704E-03 3.03132633346704E-03 1.25951333275123E-02 3.71700296685344E-04 -1.42425122274757E-03 -1.33764732501262E-02 Scale of Primitive Cell (acell) [bohr] 1.46721845829621E+01 1.46721845829621E+01 3.02110653012715E+01 Real space primitive translations (rprimd) [bohr] 1.27061118488452E+01 -7.33609229148106E+00 0.00000000000000E+00 1.27061118488452E+01 7.33609229148106E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110653012715E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214069950050E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718617913506E+01 1.46718617913506E+01 3.02110653012715E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.34897035462323E-06 0.00000000000000E+00 -5.01782669351198E-08 0.00000000000000E+00 -1.00748859659371E-07 0.00000000000000E+00 -5.01782669351198E-08 0.00000000000000E+00 -1.33287542107360E-06 Total energy (etotal) [Ha]= -6.97162117930660E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16238E-06 Relative =-1.66731E-08 --- Iteration: (173/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716343976582 -6.972E+01 2.797E-04 6.243E-02 1.824E-02 1.779E-02 ETOT 2 -69.716215584943 1.284E-04 7.564E-07 1.449E-02 1.808E-02 1.316E-03 ETOT 3 -69.716191660105 2.392E-05 1.388E-06 1.420E-03 2.182E-03 1.325E-03 ETOT 4 -69.716186828486 4.832E-06 2.630E-07 7.327E-04 1.358E-03 7.975E-04 ETOT 5 -69.716185485392 1.343E-06 2.611E-07 6.097E-05 4.684E-04 1.242E-03 ETOT 6 -69.716185104418 3.810E-07 2.268E-07 5.122E-05 1.848E-04 1.355E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.848E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03495564E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.73429026E-06 sigma(3 1)= -8.16911903E-08 sigma(3 3)= 4.30519839E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51587276 2 1.90945 1.58155590 3 1.90945 1.51890824 4 1.90945 1.52945996 5 1.90945 1.51890824 6 1.90945 1.52945996 7 1.90945 1.50244036 8 1.90945 1.52805012 9 1.41465 4.64241070 10 1.50737 2.69007767 11 1.41465 4.64241070 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431545851957536 Compensation charge over fine fft grid = 0.431915132113548 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44960 -4.09609 0.00000 0.00013 0.00006 0.00000 -0.00093 -0.00107 -4.09609 33.40416 0.00000 -0.00082 -0.00111 0.00000 0.00581 0.01427 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13591 0.00000 0.00000 0.00013 -0.00082 0.00000 0.12783 0.00000 0.00000 -1.13712 -0.00003 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00003 -1.13632 0.00000 0.00000 -1.13591 0.00000 0.00000 8.85998 0.00000 0.00000 -0.00093 0.00581 0.00000 -1.13712 -0.00003 0.00000 8.87401 0.00024 -0.00107 0.01427 0.00000 -0.00003 -1.13632 0.00000 0.00024 8.86481 Atom # 11 0.65191 -1.88006 -0.00204 0.00219 0.00100 0.01451 -0.01563 -0.00712 -1.88006 5.49272 0.00551 -0.00596 -0.00272 -0.03946 0.04270 0.01950 -0.00204 0.00551 -0.37284 0.00056 0.00110 1.31193 -0.00290 -0.00588 0.00219 -0.00596 0.00056 -0.37098 0.00022 -0.00290 1.30191 -0.00133 0.00100 -0.00272 0.00110 0.00022 -0.37029 -0.00588 -0.00133 1.29837 0.01451 -0.03946 1.31193 -0.00290 -0.00588 -2.10145 0.01442 0.03016 -0.01563 0.04270 -0.00290 1.30191 -0.00133 0.01442 -2.04998 0.00766 -0.00712 0.01950 -0.00588 -0.00133 1.29837 0.03016 0.00766 -2.03233 Augmentation waves occupancies Rhoij: Atom # 1 1.46718 -0.01095 0.00000 0.10656 -0.04457 0.00000 -0.00041 -0.00042 -0.01095 0.00016 0.00000 0.00494 -0.00047 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27592 0.00000 0.00000 0.00907 0.00000 0.00000 0.10656 0.00494 0.00000 0.84761 0.00626 0.00000 0.00363 0.00006 -0.04457 -0.00047 0.00000 0.00626 1.10994 0.00000 0.00008 0.00793 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00041 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00283 0.02967 0.01275 0.01628 0.01064 0.01103 -0.00923 -0.00412 0.02967 0.00250 0.02950 -0.02832 -0.01310 0.00144 -0.00129 -0.00060 0.01275 0.02950 1.84537 -0.04634 -0.00095 0.05444 -0.00620 -0.00986 0.01628 -0.02832 -0.04634 1.82346 0.09472 -0.00608 0.03466 0.00151 0.01064 -0.01310 -0.00095 0.09472 1.77011 -0.00994 0.00153 0.02764 0.01103 0.00144 0.05444 -0.00608 -0.00994 0.00203 -0.00040 -0.00052 -0.00923 -0.00129 -0.00620 0.03466 0.00153 -0.00040 0.00114 0.00018 -0.00412 -0.00060 -0.00986 0.00151 0.02764 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15354830483939E+00 -6.84410213447154E-17 1.15093417378596E-01 8.53099947490260E+00 1.75396449070246E-16 -5.65490066800613E-01 1.07124527634885E+01 -3.76453655203037E+00 5.86753472665405E-01 1.49273673508429E+01 -3.60598511381820E+00 -6.76790966078841E-01 1.07124527634885E+01 3.76453655203037E+00 5.86753472665405E-01 1.49273673508429E+01 3.60598511381820E+00 -6.76790966078841E-01 1.71582256832960E+01 -2.50409082422078E-16 2.14553286689205E-01 2.13818281718256E+01 2.60783562122900E-16 -8.77776254669900E-01 1.05515132142636E+01 2.15754598313307E+00 3.75399241652440E+00 9.79975976609161E+00 1.20807061108001E-16 2.84857466683341E+00 1.05515132142636E+01 -2.15754598313307E+00 3.75399241652440E+00 Reduced coordinates (xred) 1.63455065668610E-01 1.63455065668610E-01 3.80983558852552E-03 3.35721406625846E-01 3.35721406625846E-01 -1.87189174717764E-02 6.78157679474969E-01 1.64979099691778E-01 1.94227811873742E-02 8.33220897592151E-01 3.41655921704085E-01 -2.24032126883327E-02 1.64979099691778E-01 6.78157679474969E-01 1.94227811873742E-02 3.41655921704085E-01 8.33220897592151E-01 -2.24032126883327E-02 6.75229634997209E-01 6.75229634997209E-01 7.10216766415755E-03 8.41441551039292E-01 8.41441551039292E-01 -2.90562509131469E-02 2.68177454728561E-01 5.62292379139108E-01 1.24265090335126E-01 3.85651076752084E-01 3.85651076752084E-01 9.42938474628389E-02 5.62292379139108E-01 2.68177454728561E-01 1.24265090335126E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35485E-03 4.86359E-04 (free atoms) 1.22355188991123E-04 9.81608058837687E-21 3.17076071339877E-05 -3.81137263368175E-04 -7.49616422585173E-21 -3.46643714198144E-04 -8.61797161740270E-06 -5.96173320109926E-04 -1.12662517972276E-03 1.69152698584657E-04 2.80315880045595E-06 6.18978626207964E-05 -8.61797161740270E-06 5.96173320109926E-04 -1.12662517972276E-03 1.69152698584657E-04 -2.80315880045594E-06 6.18978626207964E-05 -1.86521790817457E-04 -6.04722846223171E-21 2.09796497966184E-05 1.78883628632981E-04 1.81949682828232E-20 2.57826404366030E-04 8.10199364416463E-05 -1.56626591205266E-04 1.35484684068835E-03 -2.16689090256273E-04 1.82363571854359E-20 -5.44108994271274E-04 8.10199364416463E-05 1.56626591205266E-04 1.35484684068835E-03 Reduced forces (fred) -1.55458072144649E-03 -1.55458072144649E-03 -9.57872532069279E-04 4.84252974264970E-03 4.84252974264970E-03 1.04719504957206E-02 -4.26386766345895E-03 4.48285849899040E-03 3.40348393063467E-02 -2.12860208158806E-03 -2.16972848156337E-03 -1.86990655421313E-03 4.48285849899040E-03 -4.26386766345895E-03 3.40348393063467E-02 -2.16972848156337E-03 -2.12860208158806E-03 -1.86990655421313E-03 2.36984783829258E-03 2.36984783829258E-03 -6.33785772218448E-04 -2.27280136419389E-03 -2.27280136419389E-03 -7.78881956436515E-03 -2.17836621157552E-03 1.19572754860878E-04 -4.09293129050133E-02 2.75313768903270E-03 2.75313768903270E-03 1.64372876786917E-02 1.19572754860878E-04 -2.17836621157552E-03 -4.09293129050133E-02 Scale of Primitive Cell (acell) [bohr] 1.46714484989643E+01 1.46714484989643E+01 3.02095496522828E+01 Real space primitive translations (rprimd) [bohr] 1.27054744001031E+01 -7.33572424948216E+00 0.00000000000000E+00 1.27054744001031E+01 7.33572424948216E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02095496522828E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63129307098889E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46711257235468E+01 1.46711257235468E+01 3.02095496522828E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.03495564276858E-05 0.00000000000000E+00 -8.16911903406648E-08 0.00000000000000E+00 7.73429026145970E-06 0.00000000000000E+00 -8.16911903406648E-08 0.00000000000000E+00 4.30519839337572E-06 Total energy (etotal) [Ha]= -6.97161851044176E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.66886E-05 Relative = 3.82818E-07 --- Iteration: (174/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716672670027 -6.972E+01 6.854E-06 2.368E-01 2.803E-02 2.939E-02 ETOT 2 -69.716360866552 3.118E-04 5.758E-06 9.163E-02 3.172E-02 2.861E-03 ETOT 3 -69.716200811144 1.601E-04 7.355E-06 2.717E-03 5.474E-03 3.139E-03 ETOT 4 -69.716213452148 -1.264E-05 3.279E-07 3.921E-03 2.597E-03 1.507E-03 ETOT 5 -69.716206773629 6.679E-06 2.434E-07 7.686E-04 8.390E-04 6.678E-04 ETOT 6 -69.716206660942 1.127E-07 1.145E-06 1.098E-04 6.660E-04 4.080E-04 ETOT 7 -69.716207084995 -4.241E-07 9.229E-08 2.098E-04 1.677E-04 3.072E-04 ETOT 8 -69.716207192485 -1.075E-07 8.990E-08 4.088E-05 1.481E-04 2.665E-04 At SCF step 8, forces are converged : for the second time, max diff in force= 1.481E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.36382491E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.92112094E-06 sigma(3 1)= -2.25071087E-08 sigma(3 3)= -5.46296368E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51528369 2 1.90945 1.58176469 3 1.90945 1.51681326 4 1.90945 1.52952019 5 1.90945 1.51681326 6 1.90945 1.52952019 7 1.90945 1.50416987 8 1.90945 1.52784798 9 1.41465 4.63665303 10 1.50737 2.68877744 11 1.41465 4.63665303 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430362412405755 Compensation charge over fine fft grid = 0.430008199850228 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44954 -4.09532 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00107 -4.09532 33.39453 0.00000 -0.00088 -0.00110 0.00000 0.00652 0.01418 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13574 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12782 0.00000 0.00000 -1.13694 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12776 0.00000 -0.00002 -1.13614 0.00000 0.00000 -1.13574 0.00000 0.00000 8.85746 0.00000 0.00000 -0.00100 0.00652 0.00000 -1.13694 -0.00002 0.00000 8.87143 0.00022 -0.00107 0.01418 0.00000 -0.00002 -1.13614 0.00000 0.00022 8.86224 Atom # 11 0.65169 -1.87933 -0.00206 0.00218 0.00099 0.01463 -0.01550 -0.00706 -1.87933 5.49032 0.00556 -0.00591 -0.00270 -0.03978 0.04235 0.01934 -0.00206 0.00556 -0.37240 0.00058 0.00109 1.30955 -0.00299 -0.00583 0.00218 -0.00591 0.00058 -0.37053 0.00022 -0.00299 1.29952 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.36986 -0.00583 -0.00134 1.29601 0.01463 -0.03978 1.30955 -0.00299 -0.00583 -2.08892 0.01487 0.02994 -0.01550 0.04235 -0.00299 1.29952 -0.00134 0.01487 -2.03740 0.00769 -0.00706 0.01934 -0.00583 -0.00134 1.29601 0.02994 0.00769 -2.01995 Augmentation waves occupancies Rhoij: Atom # 1 1.46695 -0.01101 0.00000 0.10488 -0.04459 0.00000 -0.00044 -0.00042 -0.01101 0.00015 0.00000 0.00457 -0.00052 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27468 0.00000 0.00000 0.00906 0.00000 0.00000 0.10488 0.00457 0.00000 0.84689 0.00654 0.00000 0.00364 0.00007 -0.04459 -0.00052 0.00000 0.00654 1.11091 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00007 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02955 0.01299 0.01701 0.01046 0.01113 -0.00911 -0.00409 0.02955 0.00249 0.02974 -0.02814 -0.01302 0.00145 -0.00128 -0.00059 0.01299 0.02974 1.84435 -0.04765 -0.00084 0.05435 -0.00640 -0.00978 0.01701 -0.02814 -0.04765 1.82012 0.09499 -0.00629 0.03453 0.00152 0.01046 -0.01302 -0.00084 0.09499 1.76804 -0.00985 0.00154 0.02756 0.01113 0.00145 0.05435 -0.00629 -0.00985 0.00203 -0.00041 -0.00052 -0.00911 -0.00128 -0.00640 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00978 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15491984837614E+00 2.06000718752699E-17 1.25369959310428E-01 8.52981796594072E+00 -4.11300966856614E-17 -5.61414053963724E-01 1.07133353652736E+01 -3.76413735295640E+00 5.72539590165251E-01 1.49298650409413E+01 -3.60990341200626E+00 -6.85244331230453E-01 1.07133353652736E+01 3.76413735295640E+00 5.72539590165251E-01 1.49298650409413E+01 3.60990341200626E+00 -6.85244331230453E-01 1.71510121662811E+01 -3.94776940895418E-16 2.13510632962220E-01 2.13757498810293E+01 3.10050448378173E-16 -8.68725820499198E-01 1.05542897890017E+01 2.15791211492267E+00 3.76304937979911E+00 9.80943469440133E+00 -2.21039519762288E-17 2.85403862169444E+00 1.05542897890017E+01 -2.15791211492267E+00 3.76304937979911E+00 Reduced coordinates (xred) 1.63498148776031E-01 1.63498148776031E-01 4.14973443197317E-03 3.35652551125119E-01 3.35652551125119E-01 -1.85827549369964E-02 6.78120030497472E-01 1.65030048618307E-01 1.89510091894791E-02 8.33530733580092E-01 3.41464397372386E-01 -2.26815260311320E-02 1.65030048618307E-01 6.78120030497472E-01 1.89510091894791E-02 3.41464397372386E-01 8.33530733580092E-01 -2.26815260311320E-02 6.74900802218386E-01 6.74900802218386E-01 7.06718284084191E-03 8.41146318529748E-01 8.41146318529748E-01 -2.87547469034697E-02 2.68243897174502E-01 5.62389137935414E-01 1.24556597660702E-01 3.86006101586006E-01 3.86006101586006E-01 9.44684229281831E-02 5.62389137935414E-01 2.68243897174502E-01 1.24556597660702E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.66497E-04 7.38269E-05 (free atoms) 5.90284865742747E-05 -1.86152799782961E-21 -5.53120017055854E-05 5.77098336703765E-06 -2.02091263714553E-21 -3.97898395815550E-05 5.00212397207069E-06 6.99452480672632E-06 7.03261492538471E-05 1.43425430701030E-05 3.28407782057398E-06 5.97385699224584E-05 5.00212397207069E-06 -6.99452480672633E-06 7.03261492538471E-05 1.43425430701030E-05 -3.28407782057398E-06 5.97385699224584E-05 2.51587539470145E-05 -1.22574923479416E-21 1.99554936994275E-05 4.04881751966504E-05 -1.04342706256510E-21 -3.46285250316011E-05 1.98769457843049E-05 -1.18392806437060E-04 5.80713107260399E-05 -2.08889624737935E-04 7.41110764843100E-21 -2.66497187185377E-04 1.98769457843049E-05 1.18392806437060E-04 5.80713107260399E-05 Reduced forces (fred) -7.50034885174837E-04 -7.50034885174837E-04 1.67106197200921E-03 -7.33279658389271E-05 -7.33279658389271E-05 1.20211320774473E-03 -1.22452684972912E-05 -1.14871914976540E-04 -2.12466282239213E-03 -1.58148258823801E-04 -2.06333647083240E-04 -1.80479551239153E-03 -1.14871914976540E-04 -1.22452684972912E-05 -2.12466282239213E-03 -2.06333647083240E-04 -1.58148258823800E-04 -1.80479551239153E-03 -3.19675197907153E-04 -3.19675197907153E-04 -6.02886636272562E-04 -5.14455741573983E-04 -5.14455741573983E-04 1.04618183292459E-03 -1.12111768506400E-03 6.15991986806481E-04 -1.75442500771431E-03 2.65421857813329E-03 2.65421857813329E-03 8.05129630858998E-03 6.15991986806481E-04 -1.12111768506400E-03 -1.75442500771431E-03 Scale of Primitive Cell (acell) [bohr] 1.46724258352129E+01 1.46724258352129E+01 3.02115620567112E+01 Real space primitive translations (rprimd) [bohr] 1.27063207732944E+01 -7.33621291760647E+00 0.00000000000000E+00 1.27063207732944E+01 7.33621291760647E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02115620567112E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63241852908104E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721030382938E+01 1.46721030382938E+01 3.02115620567112E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.36382490527563E-06 0.00000000000000E+00 -2.25071086757410E-08 0.00000000000000E+00 -4.92112093817963E-06 0.00000000000000E+00 -2.25071086757410E-08 0.00000000000000E+00 -5.46296367716406E-06 Total energy (etotal) [Ha]= -6.97162071924855E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.20881E-05 Relative =-3.16828E-07 --- Iteration: (175/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212430440 -6.972E+01 7.237E-08 5.680E-04 1.280E-03 1.260E-03 ETOT 2 -69.716211111454 1.319E-06 2.302E-08 5.654E-05 9.397E-04 4.299E-04 ETOT 3 -69.716210916740 1.947E-07 1.450E-08 1.843E-05 3.593E-04 2.014E-04 ETOT 4 -69.716210872500 4.424E-08 1.110E-08 4.896E-06 1.314E-04 3.327E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.314E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.95905916E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.59810305E-06 sigma(3 1)= 1.00530168E-08 sigma(3 3)= 2.38222580E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51536160 2 1.90945 1.58071313 3 1.90945 1.51670870 4 1.90945 1.52924212 5 1.90945 1.51670870 6 1.90945 1.52924212 7 1.90945 1.50442027 8 1.90945 1.52747705 9 1.41465 4.63809304 10 1.50737 2.68761980 11 1.41465 4.63809304 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430299710478465 Compensation charge over fine fft grid = 0.430437847532134 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09585 0.00000 0.00014 0.00006 0.00000 -0.00100 -0.00107 -4.09585 33.40109 0.00000 -0.00088 -0.00110 0.00000 0.00649 0.01420 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85919 0.00000 0.00000 -0.00100 0.00649 0.00000 -1.13706 -0.00002 0.00000 8.87318 0.00022 -0.00107 0.01420 0.00000 -0.00002 -1.13626 0.00000 0.00022 8.86398 Atom # 11 0.65177 -1.87958 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00705 -1.87958 5.49114 0.00555 -0.00592 -0.00269 -0.03976 0.04241 0.01931 -0.00206 0.00555 -0.37253 0.00058 0.00109 1.31024 -0.00299 -0.00583 0.00218 -0.00592 0.00058 -0.37066 0.00022 -0.00299 1.30022 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.36998 -0.00583 -0.00134 1.29671 0.01462 -0.03976 1.31024 -0.00299 -0.00583 -2.09259 0.01486 0.02991 -0.01552 0.04241 -0.00299 1.30022 -0.00134 0.01486 -2.04112 0.00770 -0.00705 0.01931 -0.00583 -0.00134 1.29671 0.02991 0.00770 -2.02365 Augmentation waves occupancies Rhoij: Atom # 1 1.46744 -0.01097 0.00000 0.10539 -0.04468 0.00000 -0.00044 -0.00042 -0.01097 0.00015 0.00000 0.00464 -0.00053 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27473 0.00000 0.00000 0.00906 0.00000 0.00000 0.10539 0.00464 0.00000 0.84705 0.00654 0.00000 0.00364 0.00006 -0.04468 -0.00053 0.00000 0.00654 1.11079 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00265 0.02949 0.01291 0.01705 0.01048 0.01112 -0.00913 -0.00409 0.02949 0.00249 0.02974 -0.02820 -0.01300 0.00145 -0.00129 -0.00059 0.01291 0.02974 1.84412 -0.04750 -0.00079 0.05432 -0.00640 -0.00977 0.01705 -0.02820 -0.04750 1.82026 0.09493 -0.00629 0.03450 0.00152 0.01048 -0.01300 -0.00079 0.09493 1.76794 -0.00985 0.00153 0.02752 0.01112 0.00145 0.05432 -0.00629 -0.00985 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00640 0.03450 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00977 0.00152 0.02752 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15531101264136E+00 7.33141106903232E-17 1.25315005615131E-01 8.53041192060226E+00 3.65594418046833E-17 -5.62257678434894E-01 1.07136777426855E+01 -3.76391072313704E+00 5.73305250013388E-01 1.49299364641216E+01 -3.61008504381432E+00 -6.85363116648555E-01 1.07136777426855E+01 3.76391072313704E+00 5.73305250013388E-01 1.49299364641216E+01 3.61008504381432E+00 -6.85363116648555E-01 1.71507245388350E+01 3.05902657349145E-16 2.13222608528585E-01 2.13756055183202E+01 6.50324888196899E-17 -8.67920897954721E-01 1.05536778278018E+01 2.15814852904998E+00 3.76304571652820E+00 9.80949576131598E+00 -1.19580141505498E-16 2.85314868050270E+00 1.05536778278018E+01 -2.15814852904998E+00 3.76304571652820E+00 Reduced coordinates (xred) 1.63513274258248E-01 1.63513274258248E-01 4.14790869584726E-03 3.35675375360802E-01 3.35675375360802E-01 -1.86106484394187E-02 6.78116949852913E-01 1.65058697757951E-01 1.89763214726958E-02 8.33544562026006E-01 3.41454271172924E-01 -2.26854207714791E-02 1.65058697757951E-01 6.78116949852913E-01 1.89763214726958E-02 3.41454271172924E-01 8.33544562026006E-01 -2.26854207714791E-02 6.74888381811779E-01 6.74888381811779E-01 7.05763773241343E-03 8.41139264165800E-01 8.41139264165800E-01 -2.87280571250220E-02 2.68203265392372E-01 5.62380251384444E-01 1.24556273000505E-01 3.86007874230235E-01 3.86007874230235E-01 9.44388117313645E-02 5.62380251384444E-01 2.68203265392372E-01 1.24556273000505E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.32740E-04 1.14445E-04 (free atoms) 7.24054001065212E-05 3.21220501114149E-21 -3.86517881510387E-05 -4.61244383722494E-06 5.36593311902915E-21 4.09241728539179E-07 -1.34843060459608E-05 -1.43926057924001E-04 1.00952042539291E-04 1.43947271024624E-05 -7.00190650897081E-07 6.02252100700019E-05 -1.34843060459608E-05 1.43926057924001E-04 1.00952042539291E-04 1.43947271024624E-05 7.00190650897091E-07 6.02252100700019E-05 4.99003556635345E-05 5.41688800540419E-21 4.30049331686191E-05 8.61521993796956E-05 4.69697391311167E-21 -2.40308830482624E-05 -3.84916942726728E-06 -3.32739875506478E-04 -1.94130772832084E-04 -1.97968014570995E-04 1.32040976630419E-20 8.51755367477248E-05 -3.84916942726729E-06 3.32739875506478E-04 -1.94130772832084E-04 Reduced forces (fred) -9.20007741885688E-04 -9.20007741885688E-04 1.16773280328749E-03 5.86072866528872E-05 5.86072866528871E-05 -1.23638520686767E-05 -8.84537731786384E-04 1.22721012743613E-03 -3.04992387858870E-03 -1.88041074785247E-04 -1.77767562612349E-04 -1.81950064273369E-03 1.22721012743613E-03 -8.84537731786384E-04 -3.04992387858870E-03 -1.77767562612349E-04 -1.88041074785247E-04 -1.81950064273369E-03 -6.34050961195728E-04 -6.34050961195728E-04 -1.29924832889868E-03 -1.09467926830309E-03 -1.09467926830309E-03 7.26011700099501E-04 -2.39214569791995E-03 2.48996342056786E-03 5.86500346834497E-03 2.51544920383156E-03 2.51544920383156E-03 -2.57329021646479E-03 2.48996342056786E-03 -2.39214569791994E-03 5.86500346834497E-03 Scale of Primitive Cell (acell) [bohr] 1.46724497959751E+01 1.46724497959751E+01 3.02116113936144E+01 Real space primitive translations (rprimd) [bohr] 1.27063415233145E+01 -7.33622489798756E+00 0.00000000000000E+00 1.27063415233145E+01 7.33622489798756E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02116113936144E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63244612314001E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721269985288E+01 1.46721269985288E+01 3.02116113936144E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.95905915760192E-06 0.00000000000000E+00 1.00530167649147E-08 0.00000000000000E+00 1.59810305244973E-06 0.00000000000000E+00 1.00530167649147E-08 0.00000000000000E+00 2.38222579891360E-07 Total energy (etotal) [Ha]= -6.97162108724998E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.68001E-06 Relative =-5.27856E-08 --- Iteration: (176/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716232107719 -6.972E+01 1.802E-06 1.220E-02 5.323E-03 5.517E-03 ETOT 2 -69.716210826064 2.128E-05 1.528E-07 2.372E-03 5.280E-03 8.627E-04 ETOT 3 -69.716207670819 3.155E-06 2.377E-07 3.696E-04 1.207E-03 1.267E-03 ETOT 4 -69.716206733736 9.371E-07 1.110E-07 1.290E-04 5.371E-04 8.377E-04 ETOT 5 -69.716206597990 1.357E-07 6.627E-08 1.078E-05 1.802E-04 7.789E-04 ETOT 6 -69.716206568607 2.938E-08 6.953E-08 5.668E-06 5.889E-05 8.241E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 5.889E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.49629451E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.23241959E-06 sigma(3 1)= 9.44208143E-08 sigma(3 3)= 1.00779271E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51474799 2 1.90945 1.58071760 3 1.90945 1.51754903 4 1.90945 1.52942745 5 1.90945 1.51754903 6 1.90945 1.52942745 7 1.90945 1.50308891 8 1.90945 1.52687870 9 1.41465 4.64012866 10 1.50737 2.68666926 11 1.41465 4.64012866 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430525374246727 Compensation charge over fine fft grid = 0.430645105949025 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09591 0.00000 0.00014 0.00007 0.00000 -0.00097 -0.00108 -4.09591 33.40194 0.00000 -0.00085 -0.00112 0.00000 0.00620 0.01436 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85938 0.00000 0.00000 -0.00097 0.00620 0.00000 -1.13707 -0.00002 0.00000 8.87337 0.00023 -0.00108 0.01436 0.00000 -0.00002 -1.13627 0.00000 0.00023 8.86417 Atom # 11 0.65182 -1.87977 -0.00205 0.00219 0.00098 0.01455 -0.01559 -0.00702 -1.87977 5.49175 0.00553 -0.00595 -0.00268 -0.03958 0.04259 0.01921 -0.00205 0.00553 -0.37263 0.00057 0.00108 1.31081 -0.00297 -0.00582 0.00219 -0.00595 0.00057 -0.37077 0.00022 -0.00297 1.30081 -0.00134 0.00098 -0.00268 0.00108 0.00022 -0.37009 -0.00582 -0.00134 1.29729 0.01455 -0.03958 1.31081 -0.00297 -0.00582 -2.09562 0.01481 0.02985 -0.01559 0.04259 -0.00297 1.30081 -0.00134 0.01481 -2.04426 0.00770 -0.00702 0.01921 -0.00582 -0.00134 1.29729 0.02985 0.00770 -2.02670 Augmentation waves occupancies Rhoij: Atom # 1 1.46765 -0.01096 0.00000 0.10613 -0.04514 0.00000 -0.00043 -0.00043 -0.01096 0.00015 0.00000 0.00475 -0.00058 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27491 0.00000 0.00000 0.00905 0.00000 0.00000 0.10613 0.00475 0.00000 0.84722 0.00651 0.00000 0.00363 0.00006 -0.04514 -0.00058 0.00000 0.00651 1.10961 0.00000 0.00008 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00263 0.02952 0.01250 0.01695 0.01052 0.01105 -0.00917 -0.00406 0.02952 0.00249 0.02961 -0.02831 -0.01293 0.00144 -0.00129 -0.00059 0.01250 0.02961 1.84363 -0.04670 -0.00056 0.05432 -0.00635 -0.00975 0.01695 -0.02831 -0.04670 1.82164 0.09458 -0.00624 0.03458 0.00151 0.01052 -0.01293 -0.00056 0.09458 1.76800 -0.00982 0.00152 0.02752 0.01105 0.00144 0.05432 -0.00624 -0.00982 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00635 0.03458 0.00152 -0.00041 0.00113 0.00018 -0.00406 -0.00059 -0.00975 0.00151 0.02752 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15661050194378E+00 -2.48356039754822E-17 1.22569446013796E-01 8.53298843125580E+00 1.72112717371024E-16 -5.66465638005046E-01 1.07147003038354E+01 -3.76323625041642E+00 5.79603201113454E-01 1.49295969400544E+01 -3.60989145138089E+00 -6.83952193826211E-01 1.07147003038354E+01 3.76323625041642E+00 5.79603201113454E-01 1.49295969400544E+01 3.60989145138089E+00 -6.83952193826211E-01 1.71511927298690E+01 -7.86788020354924E-18 2.12229482040713E-01 2.13764892834801E+01 -1.77462133211201E-16 -8.66843575508695E-01 1.05507853186605E+01 2.15891726869056E+00 3.76095590770690E+00 9.80737669570367E+00 -1.79786775422973E-16 2.84869087641563E+00 1.05507853186605E+01 -2.15891726869056E+00 3.76095590770690E+00 Reduced coordinates (xred) 1.63566015825258E-01 1.63566015825258E-01 4.05707090480405E-03 3.35780059288896E-01 3.35780059288896E-01 -1.87501154101885E-02 6.78117878068552E-01 1.65146526253424E-01 1.91849711330507E-02 8.33526191973669E-01 3.41457457911114E-01 -2.26389417272629E-02 1.65146526253424E-01 6.78117878068552E-01 1.91849711330507E-02 3.41457457911114E-01 8.33526191973669E-01 -2.26389417272629E-02 6.74913432510434E-01 6.74913432510434E-01 7.02483436722149E-03 8.41182300529503E-01 8.41182300529503E-01 -2.86926796488646E-02 2.68039682470187E-01 5.62324344947774E-01 1.24488323017232E-01 3.85928277634763E-01 3.85928277634763E-01 9.42921849396771E-02 5.62324344947774E-01 2.68039682470187E-01 1.24488323017232E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.24052E-04 2.98001E-04 (free atoms) 1.06295473550460E-04 1.02035946076658E-20 2.62524267853761E-05 -5.68535627640404E-05 8.78568972651914E-21 -1.13545306069020E-04 -8.98043480035326E-05 -5.59370159180475E-04 -4.25579422518606E-04 4.27098711833321E-05 6.42647786594656E-06 6.41561220406017E-05 -8.98043480035326E-05 5.59370159180475E-04 -4.25579422518606E-04 4.27098711833321E-05 -6.42647786594654E-06 6.41561220406017E-05 8.21517003892767E-05 1.25047382507084E-20 1.08495195692044E-04 2.74964894527860E-04 8.04376905448316E-21 8.71634001295818E-05 -9.34113291121079E-05 -8.24051563121606E-04 -6.28147080707811E-06 -1.25546893838939E-04 1.96080806302190E-20 6.27043826032184E-04 -9.34113291121078E-05 8.24051563121606E-04 -6.28147080707811E-06 Reduced forces (fred) -1.35061332710135E-03 -1.35061332710135E-03 -7.93120328212922E-04 7.22393691824087E-04 7.22393691824087E-04 3.43035297851637E-03 -2.96255148247998E-03 5.24469850518722E-03 1.28573138791362E-02 -4.95535256886494E-04 -5.89826504856010E-04 -1.93824079524925E-03 5.24469850518722E-03 -2.96255148247998E-03 1.28573138791362E-02 -5.89826504856010E-04 -4.95535256886495E-04 -1.93824079524925E-03 -1.04383731201050E-03 -1.04383731201050E-03 -3.27778250446289E-03 -3.49376355012946E-03 -3.49376355012946E-03 -2.63332091482825E-03 -4.85846363755268E-03 7.23227282785978E-03 1.89771491561491E-04 1.59522604614538E-03 1.59522604614538E-03 -1.89438183819091E-02 7.23227282785978E-03 -4.85846363755268E-03 1.89771491561491E-04 Scale of Primitive Cell (acell) [bohr] 1.46723057227284E+01 1.46723057227284E+01 3.02113147366143E+01 Real space primitive translations (rprimd) [bohr] 1.27062167558828E+01 -7.33615286136422E+00 0.00000000000000E+00 1.27062167558828E+01 7.33615286136422E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02113147366143E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63228020466502E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719829284518E+01 1.46719829284518E+01 3.02113147366143E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.49629450684334E-06 0.00000000000000E+00 9.44208143290306E-08 0.00000000000000E+00 3.23241958714376E-06 0.00000000000000E+00 9.44208143290306E-08 0.00000000000000E+00 1.00779271024559E-06 Total energy (etotal) [Ha]= -6.97162065686072E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.30389E-06 Relative = 6.17345E-08 --- Iteration: (177/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716250308706 -6.972E+01 7.970E-07 2.145E-02 4.730E-03 4.724E-03 ETOT 2 -69.716225122500 2.519E-05 8.895E-07 8.657E-03 6.165E-03 1.480E-03 ETOT 3 -69.716210398243 1.472E-05 6.127E-07 3.061E-04 2.098E-03 6.573E-04 ETOT 4 -69.716211894839 -1.497E-06 4.341E-08 3.516E-04 6.025E-04 4.717E-04 ETOT 5 -69.716211258425 6.364E-07 3.756E-08 7.522E-05 2.684E-04 4.656E-04 ETOT 6 -69.716211227718 3.071E-08 9.370E-08 3.240E-06 1.750E-04 3.785E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.750E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.83838117E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.13172809E-07 sigma(3 1)= 1.39022246E-08 sigma(3 3)= -8.93401866E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51485446 2 1.90945 1.58110345 3 1.90945 1.51722937 4 1.90945 1.52936974 5 1.90945 1.51722937 6 1.90945 1.52936974 7 1.90945 1.50398920 8 1.90945 1.52738217 9 1.41465 4.64020647 10 1.50737 2.68862905 11 1.41465 4.64020647 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430664315647907 Compensation charge over fine fft grid = 0.430543390936825 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09571 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09571 33.39937 0.00000 -0.00087 -0.00110 0.00000 0.00637 0.01423 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13583 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13703 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13623 0.00000 0.00000 -1.13583 0.00000 0.00000 8.85872 0.00000 0.00000 -0.00098 0.00637 0.00000 -1.13703 -0.00002 0.00000 8.87270 0.00022 -0.00107 0.01423 0.00000 -0.00002 -1.13623 0.00000 0.00022 8.86351 Atom # 11 0.65176 -1.87954 -0.00205 0.00218 0.00099 0.01460 -0.01553 -0.00705 -1.87954 5.49100 0.00555 -0.00592 -0.00269 -0.03972 0.04243 0.01930 -0.00205 0.00555 -0.37252 0.00057 0.00109 1.31018 -0.00298 -0.00583 0.00218 -0.00592 0.00057 -0.37065 0.00022 -0.00298 1.30016 -0.00134 0.00099 -0.00269 0.00109 0.00022 -0.36997 -0.00583 -0.00134 1.29665 0.01460 -0.03972 1.31018 -0.00298 -0.00583 -2.09226 0.01485 0.02992 -0.01553 0.04243 -0.00298 1.30016 -0.00134 0.01485 -2.04078 0.00769 -0.00705 0.01930 -0.00583 -0.00134 1.29665 0.02992 0.00769 -2.02330 Augmentation waves occupancies Rhoij: Atom # 1 1.46740 -0.01097 0.00000 0.10564 -0.04460 0.00000 -0.00044 -0.00042 -0.01097 0.00015 0.00000 0.00469 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27476 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00469 0.00000 0.84706 0.00650 0.00000 0.00364 0.00006 -0.04460 -0.00051 0.00000 0.00650 1.11059 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00266 0.02953 0.01285 0.01698 0.01049 0.01111 -0.00913 -0.00408 0.02953 0.00249 0.02971 -0.02821 -0.01299 0.00144 -0.00129 -0.00059 0.01285 0.02971 1.84421 -0.04733 -0.00076 0.05434 -0.00638 -0.00978 0.01698 -0.02821 -0.04733 1.82071 0.09488 -0.00627 0.03453 0.00152 0.01049 -0.01299 -0.00076 0.09488 1.76815 -0.00985 0.00153 0.02754 0.01111 0.00144 0.05434 -0.00627 -0.00985 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00638 0.03453 0.00153 -0.00041 0.00113 0.00018 -0.00408 -0.00059 -0.00978 0.00152 0.02754 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15552745181616E+00 -3.91350939273704E-16 1.24301750008586E-01 8.53084418858411E+00 1.69742220010063E-15 -5.63048482359715E-01 1.07136921684175E+01 -3.76390093535395E+00 5.74887979005209E-01 1.49297533711747E+01 -3.60988538131297E+00 -6.84817225779901E-01 1.07136921684175E+01 3.76390093535396E+00 5.74887979005211E-01 1.49297533711747E+01 3.60988538131298E+00 -6.84817225779901E-01 1.71510748150644E+01 -2.11418170966774E-15 2.12965337498422E-01 2.13760647899076E+01 -4.49502329991173E-15 -8.68165053519231E-01 1.05532012036315E+01 2.15819813231701E+00 3.76237092745475E+00 9.80864552281987E+00 -3.55156574403121E-15 2.85250013563852E+00 1.05532012036315E+01 -2.15819813231701E+00 3.76237092745475E+00 Reduced coordinates (xred) 1.63522627826033E-01 1.63522627826033E-01 4.11439113024551E-03 3.35694102726248E-01 3.35694102726248E-01 -1.86369192835901E-02 6.78120319736977E-01 1.65060776965031E-01 1.90288069278222E-02 8.33528013640960E-01 3.41462421319148E-01 -2.26674678304492E-02 1.65060776965032E-01 6.78120319736979E-01 1.90288069278222E-02 3.41462421319148E-01 8.33528013640961E-01 -2.26674678304492E-02 6.74905618196433E-01 6.74905618196433E-01 7.04915816223605E-03 8.41161640142110E-01 8.41161640142110E-01 -2.87362856560098E-02 2.68182501359002E-01 5.62367753839273E-01 1.24534574706665E-01 3.85976391662283E-01 3.85976391662283E-01 9.44178280376951E-02 5.62367753839273E-01 2.68182501359002E-01 1.24534574706665E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.78521E-04 1.17193E-04 (free atoms) 6.58092614503581E-05 -2.15226174000506E-21 -2.12390878646847E-05 -2.44267024459626E-05 -2.97960539602091E-21 -2.67587756489680E-05 -3.07012269031558E-05 -1.89506497985946E-04 -8.55148228284736E-05 1.91020428051333E-05 -6.06082076573240E-08 7.28746311031782E-05 -3.07012269031558E-05 1.89506497985946E-04 -8.55148228284736E-05 1.91020428051333E-05 6.06082076573145E-08 7.28746311031782E-05 4.97216007605549E-05 -3.90327263761031E-21 5.55825625811582E-05 1.07421685943342E-04 -3.62077307441375E-21 6.48733564031104E-06 1.59493626949776E-05 -3.78521435074591E-04 -2.77642369034785E-06 -2.07226202902203E-04 6.82369337374656E-21 1.67611961234699E-05 1.59493626949776E-05 3.78521435074591E-04 -2.77642369034785E-06 Reduced forces (fred) -8.36190673353319E-04 -8.36190673353319E-04 6.41663786108953E-04 3.10372435671507E-04 3.10372435671507E-04 8.08421595312787E-04 -1.00015689773964E-03 1.78035345461145E-03 2.58352737811273E-03 -2.43160471084644E-04 -2.42271204750140E-04 -2.20164877149506E-03 1.78035345461145E-03 -1.00015689773964E-03 2.58352737811273E-03 -2.42271204750140E-04 -2.43160471084644E-04 -2.20164877149506E-03 -6.31776408120548E-04 -6.31776408120548E-04 -1.67923018985982E-03 -1.36492964549480E-03 -1.36492964549480E-03 -1.95991860631786E-04 -2.97956118217580E-03 2.57424715683820E-03 8.38798044596554E-05 2.63307343559774E-03 2.63307343559774E-03 -5.06380153084793E-04 2.57424715683820E-03 -2.97956118217580E-03 8.38798044596554E-05 Scale of Primitive Cell (acell) [bohr] 1.46723747306928E+01 1.46723747306928E+01 3.02114568288914E+01 Real space primitive translations (rprimd) [bohr] 1.27062765167800E+01 -7.33618736534640E+00 0.00000000000000E+00 1.27062765167800E+01 7.33618736534640E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02114568288914E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63235967561397E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720519348979E+01 1.46720519348979E+01 3.02114568288914E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.83838116781463E-06 0.00000000000000E+00 1.39022246444629E-08 0.00000000000000E+00 4.13172808914935E-07 0.00000000000000E+00 1.39022246444629E-08 0.00000000000000E+00 -8.93401866477561E-07 Total energy (etotal) [Ha]= -6.97162112277183E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.65911E-06 Relative =-6.68297E-08 --- Iteration: (178/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716213045543 -6.972E+01 4.085E-08 7.342E-04 1.136E-03 1.152E-03 ETOT 2 -69.716211935612 1.110E-06 2.537E-08 1.674E-04 9.691E-04 4.380E-04 ETOT 3 -69.716211652534 2.831E-07 2.771E-08 1.333E-05 3.979E-04 2.759E-04 ETOT 4 -69.716211668222 -1.569E-08 7.204E-09 9.762E-06 1.211E-04 2.660E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.211E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.90873729E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.50636734E-06 sigma(3 1)= -5.15660391E-09 sigma(3 3)= 1.90123876E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51527767 2 1.90945 1.58066138 3 1.90945 1.51699821 4 1.90945 1.52921440 5 1.90945 1.51699821 6 1.90945 1.52921440 7 1.90945 1.50367685 8 1.90945 1.52784637 9 1.41465 4.63934777 10 1.50737 2.68804734 11 1.41465 4.63934777 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430528287045971 Compensation charge over fine fft grid = 0.430698609269685 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09579 0.00000 0.00014 0.00006 0.00000 -0.00099 -0.00107 -4.09579 33.40039 0.00000 -0.00087 -0.00110 0.00000 0.00640 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85900 0.00000 0.00000 -0.00099 0.00640 0.00000 -1.13705 -0.00002 0.00000 8.87299 0.00022 -0.00107 0.01418 0.00000 -0.00002 -1.13625 0.00000 0.00022 8.86379 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00706 -1.87960 5.49120 0.00555 -0.00592 -0.00270 -0.03974 0.04241 0.01935 -0.00205 0.00555 -0.37254 0.00057 0.00109 1.31033 -0.00298 -0.00583 0.00218 -0.00592 0.00057 -0.37068 0.00022 -0.00298 1.30030 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37000 -0.00583 -0.00134 1.29679 0.01461 -0.03974 1.31033 -0.00298 -0.00583 -2.09304 0.01483 0.02994 -0.01552 0.04241 -0.00298 1.30030 -0.00134 0.01483 -2.04155 0.00769 -0.00706 0.01935 -0.00583 -0.00134 1.29679 0.02994 0.00769 -2.02408 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01096 0.00000 0.10568 -0.04448 0.00000 -0.00044 -0.00042 -0.01096 0.00015 0.00000 0.00470 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27479 0.00000 0.00000 0.00906 0.00000 0.00000 0.10568 0.00470 0.00000 0.84707 0.00650 0.00000 0.00364 0.00006 -0.04448 -0.00050 0.00000 0.00650 1.11084 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00267 0.02951 0.01293 0.01698 0.01048 0.01112 -0.00913 -0.00409 0.02951 0.00249 0.02973 -0.02819 -0.01303 0.00145 -0.00129 -0.00059 0.01293 0.02973 1.84435 -0.04746 -0.00082 0.05434 -0.00638 -0.00979 0.01698 -0.02819 -0.04746 1.82049 0.09494 -0.00627 0.03451 0.00152 0.01048 -0.01303 -0.00082 0.09494 1.76821 -0.00986 0.00153 0.02753 0.01112 0.00145 0.05434 -0.00627 -0.00986 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00638 0.03451 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00979 0.00152 0.02753 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15521026725940E+00 -5.26642051546067E-17 1.24383706074335E-01 8.53032459173415E+00 -6.94836599703813E-17 -5.62278581784645E-01 1.07133682511794E+01 -3.76403527911466E+00 5.74106557609706E-01 1.49297115357177E+01 -3.60978191594853E+00 -6.84788894908068E-01 1.07133682511794E+01 3.76403527911466E+00 5.74106557609706E-01 1.49297115357177E+01 3.60978191594853E+00 -6.84788894908068E-01 1.71511934336060E+01 -2.74178309373603E-16 2.13107958371222E-01 2.13760822859525E+01 8.61840507813658E-17 -8.68671205207518E-01 1.05538196646176E+01 2.15797631246372E+00 3.76247406114258E+00 9.80872388342985E+00 -2.44679614765738E-18 2.85330378271199E+00 1.05538196646176E+01 -2.15797631246372E+00 3.76247406114258E+00 Reduced coordinates (xred) 1.63510289670245E-01 1.63510289670245E-01 4.11710748526712E-03 3.35673950357178E-01 3.35673950357178E-01 -1.86114518608045E-02 6.78117323748323E-01 1.65039018974967E-01 1.90029585085949E-02 8.33520045951188E-01 3.41468125951112E-01 -2.26665499367649E-02 1.65039018974967E-01 6.78117323748323E-01 1.90029585085949E-02 3.41468125951112E-01 8.33520045951188E-01 -2.26665499367649E-02 6.74910877222340E-01 6.74910877222340E-01 7.05388509694186E-03 8.41163065592917E-01 8.41163065592917E-01 -2.87530644814403E-02 2.68222191384447E-01 5.62377465189525E-01 1.24538097546281E-01 3.85979813371246E-01 3.85979813371246E-01 9.44445115224656E-02 5.62377465189525E-01 2.68222191384447E-01 1.24538097546281E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.66020E-04 9.28210E-05 (free atoms) 6.80600673797874E-05 1.53147083749209E-21 -3.42764481089771E-05 -2.36184973825208E-05 -6.92557745942720E-23 -1.70751964952193E-05 2.46428286261744E-05 -1.73010050477422E-04 -3.94668646357044E-05 1.97332218684098E-05 -4.63406451105009E-06 6.63351912822596E-05 2.46428286261744E-05 1.73010050477422E-04 -3.94668646357044E-05 1.97332218684098E-05 4.63406451105009E-06 6.63351912822596E-05 4.41993438389282E-05 1.61699303592539E-22 4.59125907687299E-05 7.89939017152322E-05 7.51934202670740E-22 -1.48493307944531E-05 -2.64716856239796E-05 -2.66020496735350E-04 2.67677074355297E-05 -2.03443545292636E-04 -9.29755204980783E-21 -8.69836835342500E-05 -2.64716856239796E-05 2.66020496735350E-04 2.67677074355297E-05 Reduced forces (fred) -8.64789278207494E-04 -8.64789278207494E-04 1.03554052502047E-03 3.00102895722986E-04 3.00102895722986E-04 5.15866109792632E-04 -1.58235135471934E-03 9.56114714026585E-04 1.19235043245526E-03 -2.84731889680035E-04 -2.16739218218353E-04 -2.00408101181795E-03 9.56114714026585E-04 -1.58235135471934E-03 1.19235043245526E-03 -2.16739218218353E-04 -2.84731889680035E-04 -2.00408101181795E-03 -5.61608592633617E-04 -5.61608592633617E-04 -1.38708503864053E-03 -1.00371747894268E-03 -1.00371747894268E-03 4.48619523184006E-04 -1.61521823452287E-03 2.28793075994407E-03 -8.08690729075951E-04 2.58500767723075E-03 2.58500767723075E-03 2.62790149752070E-03 2.28793075994407E-03 -1.61521823452287E-03 -8.08690729075951E-04 Scale of Primitive Cell (acell) [bohr] 1.46723618757467E+01 1.46723618757467E+01 3.02114303596485E+01 Real space primitive translations (rprimd) [bohr] 1.27062653843966E+01 -7.33618093787333E+00 0.00000000000000E+00 1.27062653843966E+01 7.33618093787333E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02114303596485E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63234487154479E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720390802346E+01 1.46720390802346E+01 3.02114303596485E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.90873728554653E-06 0.00000000000000E+00 -5.15660391258206E-09 0.00000000000000E+00 1.50636733962730E-06 0.00000000000000E+00 -5.15660391258206E-09 0.00000000000000E+00 1.90123876378024E-07 Total energy (etotal) [Ha]= -6.97162116682220E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.40504E-07 Relative =-6.31853E-09 --- Iteration: (179/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212369439 -6.972E+01 5.183E-08 4.240E-04 1.021E-03 9.946E-04 ETOT 2 -69.716211547119 8.223E-07 9.059E-09 2.369E-05 8.037E-04 3.575E-04 ETOT 3 -69.716211512764 3.436E-08 1.207E-08 3.380E-06 2.286E-04 2.236E-04 ETOT 4 -69.716211509519 3.245E-09 5.727E-09 5.243E-07 5.800E-05 2.581E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 5.800E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.02483044E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.52957211E-06 sigma(3 1)= -3.56286237E-08 sigma(3 3)= 2.23271521E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51527675 2 1.90945 1.58029736 3 1.90945 1.51687513 4 1.90945 1.52953797 5 1.90945 1.51687513 6 1.90945 1.52953797 7 1.90945 1.50341997 8 1.90945 1.52795355 9 1.41465 4.63872347 10 1.50737 2.68903242 11 1.41465 4.63872347 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430675020233304 Compensation charge over fine fft grid = 0.430708765457545 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09580 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09580 33.40053 0.00000 -0.00087 -0.00110 0.00000 0.00637 0.01415 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85904 0.00000 0.00000 -0.00098 0.00637 0.00000 -1.13705 -0.00002 0.00000 8.87303 0.00022 -0.00106 0.01415 0.00000 -0.00002 -1.13625 0.00000 0.00022 8.86382 Atom # 11 0.65177 -1.87958 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00708 -1.87958 5.49114 0.00555 -0.00592 -0.00270 -0.03976 0.04240 0.01938 -0.00206 0.00555 -0.37254 0.00057 0.00109 1.31030 -0.00298 -0.00584 0.00218 -0.00592 0.00057 -0.37067 0.00022 -0.00298 1.30026 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.36999 -0.00584 -0.00134 1.29676 0.01462 -0.03976 1.31030 -0.00298 -0.00584 -2.09288 0.01481 0.02997 -0.01552 0.04240 -0.00298 1.30026 -0.00134 0.01481 -2.04135 0.00769 -0.00708 0.01938 -0.00584 -0.00134 1.29676 0.02997 0.00769 -2.02390 Augmentation waves occupancies Rhoij: Atom # 1 1.46750 -0.01095 0.00000 0.10574 -0.04438 0.00000 -0.00044 -0.00042 -0.01095 0.00015 0.00000 0.00473 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27483 0.00000 0.00000 0.00906 0.00000 0.00000 0.10574 0.00473 0.00000 0.84710 0.00648 0.00000 0.00364 0.00006 -0.04438 -0.00049 0.00000 0.00648 1.11106 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02954 0.01300 0.01695 0.01049 0.01112 -0.00913 -0.00410 0.02954 0.00249 0.02973 -0.02817 -0.01304 0.00145 -0.00129 -0.00059 0.01300 0.02973 1.84453 -0.04756 -0.00089 0.05435 -0.00638 -0.00980 0.01695 -0.02817 -0.04756 1.82040 0.09501 -0.00627 0.03452 0.00152 0.01049 -0.01304 -0.00089 0.09501 1.76830 -0.00987 0.00154 0.02755 0.01112 0.00145 0.05435 -0.00627 -0.00987 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00638 0.03452 0.00154 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00980 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15486460536130E+00 -4.27408103768202E-17 1.24032064460779E-01 8.52988651525011E+00 -1.37554331602553E-16 -5.61656567712229E-01 1.07129955053105E+01 -3.76418984539475E+00 5.74011134647607E-01 1.49295448004940E+01 -3.60949803146058E+00 -6.84393217134363E-01 1.07129955053105E+01 3.76418984539475E+00 5.74011134647607E-01 1.49295448004940E+01 3.60949803146058E+00 -6.84393217134363E-01 1.71518011242731E+01 -3.83513280151701E-16 2.12932126624085E-01 2.13766347399847E+01 2.76633043182381E-16 -8.69979259751528E-01 1.05541094316945E+01 2.15779159582647E+00 3.76237964329673E+00 9.80831151411367E+00 -9.59436481204334E-17 2.85406925139159E+00 1.05541094316945E+01 -2.15779159582647E+00 3.76237964329673E+00 Reduced coordinates (xred) 1.63497343753565E-01 1.63497343753565E-01 4.10548460375915E-03 3.35658058739911E-01 3.35658058739911E-01 -1.85909377657092E-02 6.78115911724889E-01 1.65014478854868E-01 1.89998762491555E-02 8.33497481357745E-01 3.41482283412883E-01 -2.26535438886517E-02 1.65014478854868E-01 6.78115911724889E-01 1.89998762491555E-02 3.41482283412883E-01 8.33497481357745E-01 -2.26535438886517E-02 6.74937498754954E-01 6.74937498754954E-01 7.04809334022904E-03 8.41188180685309E-01 8.41188180685309E-01 -2.87964767177533E-02 2.68247259806167E-01 5.62378535094526E-01 1.24535472066870E-01 3.85965135228669E-01 3.85965135228669E-01 9.44702276833892E-02 5.62378535094526E-01 2.68247259806167E-01 1.24535472066870E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.58118E-04 7.36455E-05 (free atoms) 5.30231267639833E-05 1.92419491186004E-21 -4.92246881274408E-05 -4.32997754644147E-05 2.02970555862915E-21 -4.59418365419503E-06 4.00122505296765E-05 -8.43951110460639E-05 1.78583711052417E-05 1.55331152290124E-05 -6.42396169683637E-06 6.46161740722597E-05 4.00122505296765E-05 8.43951110460639E-05 1.78583711052417E-05 1.55331152290124E-05 6.42396169683637E-06 6.46161740722597E-05 1.53918005619990E-05 1.59708082656104E-21 3.41418824507694E-05 3.57012637679478E-05 1.10461365545168E-21 -1.72792706427457E-05 1.23149985075342E-05 -1.18010910398210E-04 6.50624021224203E-05 -1.96537144161962E-04 -1.21031031351812E-20 -2.58117634626231E-04 1.23149985075342E-05 1.18010910398210E-04 6.50624021224203E-05 Reduced forces (fred) -6.73723216535305E-04 -6.73723216535305E-04 1.48714226946414E-03 5.50176230288959E-04 5.50176230288959E-04 1.38796302541244E-04 -1.12753955396823E-03 1.10731086687072E-04 -5.39524769880198E-04 -2.44494248541464E-04 -1.50239936090297E-04 -1.95213920919373E-03 1.10731086687072E-04 -1.12753955396823E-03 -5.39524769880198E-04 -1.50239936090297E-04 -2.44494248541464E-04 -1.95213920919373E-03 -1.95571517859708E-04 -1.95571517859708E-04 -1.03147096473549E-03 -4.53627911593764E-04 -4.53627911593764E-04 5.22029386794896E-04 -1.02222292840857E-03 7.09268905796711E-04 -1.96562034275614E-03 2.49724309022459E-03 2.49724309022459E-03 7.79807164959535E-03 7.09268905796711E-04 -1.02222292840857E-03 -1.96562034275614E-03 Scale of Primitive Cell (acell) [bohr] 1.46723029960756E+01 1.46723029960756E+01 3.02113091222434E+01 Real space primitive translations (rprimd) [bohr] 1.27062143946015E+01 -7.33615149803782E+00 0.00000000000000E+00 1.27062143946015E+01 7.33615149803782E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02113091222434E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63227706461258E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719802018590E+01 1.46719802018590E+01 3.02113091222434E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.02483044271919E-06 0.00000000000000E+00 -3.56286237396668E-08 0.00000000000000E+00 1.52957210500601E-06 0.00000000000000E+00 -3.56286237396668E-08 0.00000000000000E+00 2.23271520672415E-07 Total energy (etotal) [Ha]= -6.97162115095190E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.58703E-07 Relative = 2.27641E-09 --- Iteration: (180/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716214624560 -6.972E+01 3.191E-05 1.204E-03 2.123E-03 2.058E-03 ETOT 2 -69.716211957207 2.667E-06 2.662E-06 8.606E-05 2.026E-03 4.599E-04 ETOT 3 -69.716211829103 1.281E-07 4.584E-07 2.282E-05 2.795E-04 3.592E-04 ETOT 4 -69.716211768401 6.070E-08 5.323E-07 3.881E-06 1.245E-04 4.569E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.245E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.62392337E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.04336534E-06 sigma(3 1)= -6.49608010E-08 sigma(3 3)= 5.88728408E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51425213 2 1.90945 1.58179602 3 1.90945 1.51681139 4 1.90945 1.53025976 5 1.90945 1.51681139 6 1.90945 1.53025976 7 1.90945 1.50494917 8 1.90945 1.52807402 9 1.41465 4.64021437 10 1.50737 2.69017555 11 1.41465 4.64021437 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430867050393491 Compensation charge over fine fft grid = 0.430817789049043 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09583 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09583 33.40088 0.00000 -0.00086 -0.00110 0.00000 0.00631 0.01413 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85914 0.00000 0.00000 -0.00098 0.00631 0.00000 -1.13706 -0.00002 0.00000 8.87313 0.00023 -0.00106 0.01413 0.00000 -0.00002 -1.13626 0.00000 0.00023 8.86393 Atom # 11 0.65178 -1.87960 -0.00206 0.00218 0.00099 0.01462 -0.01552 -0.00709 -1.87960 5.49121 0.00555 -0.00592 -0.00271 -0.03975 0.04240 0.01942 -0.00206 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00297 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00297 1.30036 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01462 -0.03975 1.31040 -0.00297 -0.00585 -2.09339 0.01476 0.03002 -0.01552 0.04240 -0.00297 1.30036 -0.00134 0.01476 -2.04184 0.00768 -0.00709 0.01942 -0.00585 -0.00134 1.29685 0.03002 0.00768 -2.02438 Augmentation waves occupancies Rhoij: Atom # 1 1.46745 -0.01095 0.00000 0.10585 -0.04428 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00476 -0.00047 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27496 0.00000 0.00000 0.00906 0.00000 0.00000 0.10585 0.00476 0.00000 0.84717 0.00645 0.00000 0.00364 0.00006 -0.04428 -0.00047 0.00000 0.00645 1.11121 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02957 0.01305 0.01688 0.01051 0.01112 -0.00913 -0.00411 0.02957 0.00249 0.02972 -0.02817 -0.01307 0.00145 -0.00129 -0.00059 0.01305 0.02972 1.84476 -0.04756 -0.00095 0.05437 -0.00636 -0.00981 0.01688 -0.02817 -0.04756 1.82056 0.09505 -0.00625 0.03453 0.00152 0.01051 -0.01307 -0.00095 0.09505 1.76854 -0.00988 0.00154 0.02757 0.01112 0.00145 0.05437 -0.00625 -0.00988 0.00203 -0.00041 -0.00052 -0.00913 -0.00129 -0.00636 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15440690039284E+00 -9.64535464686101E-18 1.22915489202035E-01 8.52949199701699E+00 2.14796499111112E-16 -5.61322129259337E-01 1.07125145141985E+01 -3.76434194259889E+00 5.74931874432388E-01 1.49291759101122E+01 -3.60893497838316E+00 -6.83424081370788E-01 1.07125145141985E+01 3.76434194259889E+00 5.74931874432388E-01 1.49291759101122E+01 3.60893497838316E+00 -6.83424081370788E-01 1.71528937093414E+01 3.83153596788334E-16 2.12701802811272E-01 2.13776575924886E+01 -3.66611855046291E-16 -8.71967148883047E-01 1.05542492218161E+01 2.15758411887221E+00 3.76173403976920E+00 9.80728968843070E+00 2.09113514354882E-16 2.85450097697762E+00 1.05542492218161E+01 -2.15758411887221E+00 3.76173403976920E+00 Reduced coordinates (xred) 1.63480777129866E-01 1.63480777129866E-01 4.06856170121897E-03 3.35645499737509E-01 3.35645499737509E-01 -1.85800319551053E-02 6.78113342117856E-01 1.64986642927202E-01 1.90305210540293E-02 8.33451953994582E-01 3.41509159931369E-01 -2.26216651880673E-02 1.64986642927202E-01 6.78113342117856E-01 1.90305210540293E-02 3.41509159931369E-01 8.33451953994582E-01 -2.26216651880673E-02 6.74986456758477E-01 6.74986456758477E-01 7.04053178583322E-03 8.41235863561112E-01 8.41235863561112E-01 -2.88625312375026E-02 2.68269271692781E-01 5.62374864124356E-01 1.24515202630160E-01 3.85928335438391E-01 3.85928335438391E-01 9.44853527120075E-02 5.62374864124356E-01 2.68269271692781E-01 1.24515202630160E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.56943E-04 1.05123E-04 (free atoms) 5.23225866844362E-05 -4.71747737713959E-22 -5.15781944163792E-05 -6.88191099125479E-05 2.43407281796656E-21 -1.88555331084149E-06 6.87819698766369E-05 -5.17902809163912E-05 -1.57931436087179E-05 2.70645513460784E-05 -1.16560286890544E-05 6.56966388175341E-05 6.87819698766369E-05 5.17902809163912E-05 -1.57931436087179E-05 2.70645513460784E-05 1.16560286890544E-05 6.56966388175341E-05 -1.68327785241394E-05 -2.52895415523827E-22 2.53955257611999E-05 5.43745612892504E-06 -1.92189520683423E-22 7.42510758889144E-06 2.46535410823609E-05 -2.28875539126867E-05 1.88889442715336E-04 -2.13108278986826E-04 1.01657502620095E-20 -4.56942761471175E-04 2.46535410823609E-05 2.28875539126867E-05 1.88889442715336E-04 Reduced forces (fred) -6.64816130019832E-04 -6.64816130019832E-04 1.55823100751981E-03 8.74422638915114E-04 8.74422638915114E-04 5.69645306224951E-05 -1.25388872376093E-03 -4.94012743890647E-04 4.77127327851990E-04 -4.29394590251436E-04 -2.58375316658577E-04 -1.98476392695907E-03 -4.94012743890647E-04 -1.25388872376093E-03 4.77127327851990E-04 -2.58375316658577E-04 -4.29394590251436E-04 -1.98476392695907E-03 2.13879003027731E-04 2.13879003027731E-04 -7.67225300170710E-04 -6.90888728912909E-05 -6.90888728912909E-05 -2.24320238622139E-04 -4.81155490187231E-04 -1.45345331437303E-04 -5.70654692283497E-03 2.70777555715440E-03 2.70777555715440E-03 1.38047170445347E-02 -1.45345331437303E-04 -4.81155490187231E-04 -5.70654692283497E-03 Scale of Primitive Cell (acell) [bohr] 1.46721733581056E+01 1.46721733581056E+01 3.02110421884985E+01 Real space primitive translations (rprimd) [bohr] 1.27061021281195E+01 -7.33608667905282E+00 0.00000000000000E+00 1.27061021281195E+01 7.33608667905282E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110421884985E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63212777301589E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718505667410E+01 1.46718505667410E+01 3.02110421884985E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.62392336891915E-06 0.00000000000000E+00 -6.49608009831447E-08 0.00000000000000E+00 2.04336533944684E-06 0.00000000000000E+00 -6.49608009831447E-08 0.00000000000000E+00 5.88728407876308E-07 Total energy (etotal) [Ha]= -6.97162117684012E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.58882E-07 Relative =-3.71337E-09 --- Iteration: (181/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212725417 -6.972E+01 3.975E-08 6.228E-04 1.612E-03 1.423E-03 ETOT 2 -69.716211446700 1.279E-06 4.997E-09 6.038E-05 1.599E-03 3.701E-04 ETOT 3 -69.716211369710 7.699E-08 8.035E-09 1.476E-05 1.351E-04 4.480E-04 ETOT 4 -69.716211334304 3.541E-08 3.425E-09 3.332E-06 1.039E-04 5.282E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.039E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.20021507E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.58934608E-06 sigma(3 1)= -7.39491769E-08 sigma(3 3)= 7.62316943E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51351944 2 1.90945 1.58184869 3 1.90945 1.51737005 4 1.90945 1.53045697 5 1.90945 1.51737005 6 1.90945 1.53045697 7 1.90945 1.50473755 8 1.90945 1.52803708 9 1.41465 4.63929706 10 1.50737 2.68826951 11 1.41465 4.63929706 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431036096436371 Compensation charge over fine fft grid = 0.430962503937030 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09578 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09578 33.40021 0.00000 -0.00086 -0.00110 0.00000 0.00626 0.01415 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13584 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13624 0.00000 0.00000 -1.13584 0.00000 0.00000 8.85895 0.00000 0.00000 -0.00097 0.00626 0.00000 -1.13705 -0.00002 0.00000 8.87295 0.00023 -0.00106 0.01415 0.00000 -0.00002 -1.13624 0.00000 0.00023 8.86374 Atom # 11 0.65178 -1.87961 -0.00205 0.00218 0.00099 0.01461 -0.01553 -0.00710 -1.87961 5.49123 0.00555 -0.00592 -0.00271 -0.03973 0.04242 0.01943 -0.00205 0.00555 -0.37257 0.00057 0.00109 1.31044 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37070 0.00022 -0.00296 1.30040 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37002 -0.00585 -0.00134 1.29689 0.01461 -0.03973 1.31044 -0.00296 -0.00585 -2.09362 0.01473 0.03004 -0.01553 0.04242 -0.00296 1.30040 -0.00134 0.01473 -2.04207 0.00768 -0.00710 0.01943 -0.00585 -0.00134 1.29689 0.03004 0.00768 -2.02460 Augmentation waves occupancies Rhoij: Atom # 1 1.46739 -0.01095 0.00000 0.10588 -0.04432 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00478 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27504 0.00000 0.00000 0.00906 0.00000 0.00000 0.10588 0.00478 0.00000 0.84719 0.00643 0.00000 0.00364 0.00006 -0.04432 -0.00048 0.00000 0.00643 1.11112 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00277 0.02959 0.01304 0.01681 0.01052 0.01112 -0.00914 -0.00411 0.02959 0.00249 0.02970 -0.02818 -0.01308 0.00145 -0.00129 -0.00059 0.01304 0.02970 1.84485 -0.04745 -0.00096 0.05438 -0.00634 -0.00982 0.01681 -0.02818 -0.04745 1.82084 0.09502 -0.00623 0.03454 0.00152 0.01052 -0.01308 -0.00096 0.09502 1.76872 -0.00989 0.00154 0.02758 0.01112 0.00145 0.05438 -0.00623 -0.00989 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00634 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00982 0.00152 0.02758 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15431622636071E+00 1.32704810090493E-15 1.21964819301642E-01 8.52960380435802E+00 -1.43103029796565E-16 -5.61555769581183E-01 1.07123910138006E+01 -3.76438297981850E+00 5.76161711841424E-01 1.49289054137763E+01 -3.60862996438275E+00 -6.82774885708145E-01 1.07123910138006E+01 3.76438297981850E+00 5.76161711841425E-01 1.49289054137763E+01 3.60862996438275E+00 -6.82774885708146E-01 1.71534820602871E+01 -2.68600970289849E-15 2.12590065879566E-01 2.13782194473218E+01 4.62248181874291E-15 -8.72794611604644E-01 1.05540595740973E+01 2.15755020695534E+00 3.76106340251975E+00 9.80646966785698E+00 3.29587484488104E-16 2.85415226312673E+00 1.05540595740973E+01 -2.15755020695533E+00 3.76106340251975E+00 Reduced coordinates (xred) 1.63478208848788E-01 1.63478208848789E-01 4.03711876252580E-03 3.35651952366610E-01 3.35651952366610E-01 -1.85878792471617E-02 6.78115426593154E-01 1.64979995133136E-01 1.90713459048489E-02 8.33425618353452E-01 3.41521392965000E-01 -2.26003147256470E-02 1.64979995133136E-01 6.78115426593154E-01 1.90713459048489E-02 3.41521392965000E-01 8.33425618353452E-01 -2.26003147256470E-02 6.75013737505518E-01 6.75013737505518E-01 7.03687627795665E-03 8.41263118452132E-01 8.41263118452132E-01 -2.88900973454163E-02 2.68265760880212E-01 5.62368529455598E-01 1.24493765630965E-01 3.85898426859918E-01 3.85898426859919E-01 9.44743879304818E-02 5.62368529455597E-01 2.68265760880212E-01 1.24493765630965E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.28188E-04 1.42875E-04 (free atoms) 4.99312148094892E-05 2.78154746158419E-22 -4.39935072576413E-05 -1.02257856818970E-04 -4.08742834825888E-21 -4.27138572294868E-05 7.23690739481853E-05 -8.33056903503317E-05 -1.41787087874112E-04 3.99745209043371E-05 -9.31606620805280E-06 6.81068447099945E-05 7.23690739481853E-05 8.33056903503317E-05 -1.41787087874112E-04 3.99745209043371E-05 9.31606620805280E-06 6.81068447099945E-05 -3.65010304832686E-05 1.62429367196760E-21 2.48969533390598E-05 7.91063608165367E-06 -1.70422823273845E-21 3.04955745002455E-05 3.44457067809366E-05 -1.35570156846959E-05 3.53431465291151E-04 -2.12661566855822E-04 1.19775670589945E-20 -5.28187607606244E-04 3.44457067809366E-05 1.35570156846959E-05 3.53431465291151E-04 Reduced forces (fred) -6.34427234509367E-04 -6.34427234509367E-04 1.32908157494150E-03 1.29929082550951E-03 1.29929082550951E-03 1.29042225039997E-03 -1.53065724806879E-03 -3.08389193085518E-04 4.28350949503719E-03 -5.76260289858895E-04 -4.39574187429078E-04 -2.05756617451165E-03 -3.08389193085518E-04 -1.53065724806879E-03 4.28350949503719E-03 -4.39574187429078E-04 -5.76260289858895E-04 -2.05756617451165E-03 4.63782984543795E-04 4.63782984543795E-04 -7.52158307391488E-04 -1.00512735202665E-04 -1.00512735202665E-04 -9.21297453012051E-04 -5.37122825291638E-04 -3.38213157505121E-04 -1.06774676038464E-02 2.70208306089776E-03 2.70208306089776E-03 1.59570005017038E-02 -3.38213157505121E-04 -5.37122825291638E-04 -1.06774676038464E-02 Scale of Primitive Cell (acell) [bohr] 1.46720836216971E+01 1.46720836216971E+01 3.02108574148893E+01 Real space primitive translations (rprimd) [bohr] 1.27060244163897E+01 -7.33604181084854E+00 0.00000000000000E+00 1.27060244163897E+01 7.33604181084854E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02108574148893E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63202443375957E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717608323067E+01 1.46717608323067E+01 3.02108574148893E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 4.20021506732270E-06 0.00000000000000E+00 -7.39491769018181E-08 0.00000000000000E+00 1.58934607561738E-06 0.00000000000000E+00 -7.39491769018181E-08 0.00000000000000E+00 7.62316942674271E-08 Total energy (etotal) [Ha]= -6.97162113343040E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.34097E-07 Relative = 6.22663E-09 --- Iteration: (182/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716212766211 -6.972E+01 1.374E-08 5.028E-04 1.253E-03 1.606E-03 ETOT 2 -69.716212056382 7.098E-07 3.212E-09 1.778E-04 1.406E-03 4.635E-04 ETOT 3 -69.716211743452 3.129E-07 1.577E-08 4.141E-06 2.692E-04 5.200E-04 ETOT 4 -69.716211763662 -2.021E-08 1.471E-09 7.780E-06 1.313E-04 4.555E-04 At SCF step 4, forces are converged : for the second time, max diff in force= 1.313E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.22032415E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.01545456E-07 sigma(3 1)= -5.35569877E-08 sigma(3 3)= -6.39919220E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51377232 2 1.90945 1.58069508 3 1.90945 1.51741428 4 1.90945 1.53048139 5 1.90945 1.51741428 6 1.90945 1.53048139 7 1.90945 1.50488607 8 1.90945 1.52792598 9 1.41465 4.63961115 10 1.50737 2.68845270 11 1.41465 4.63961115 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430941097187892 Compensation charge over fine fft grid = 0.431053942227433 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09568 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09568 33.39897 0.00000 -0.00086 -0.00110 0.00000 0.00630 0.01418 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85862 0.00000 0.00000 -0.00098 0.00630 0.00000 -1.13702 -0.00002 0.00000 8.87261 0.00023 -0.00107 0.01418 0.00000 -0.00002 -1.13622 0.00000 0.00023 8.86341 Atom # 11 0.65177 -1.87960 -0.00205 0.00218 0.00099 0.01461 -0.01552 -0.00709 -1.87960 5.49120 0.00555 -0.00592 -0.00271 -0.03972 0.04242 0.01941 -0.00205 0.00555 -0.37256 0.00057 0.00109 1.31040 -0.00296 -0.00585 0.00218 -0.00592 0.00057 -0.37069 0.00022 -0.00296 1.30036 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37001 -0.00585 -0.00134 1.29685 0.01461 -0.03972 1.31040 -0.00296 -0.00585 -2.09339 0.01474 0.03002 -0.01552 0.04242 -0.00296 1.30036 -0.00134 0.01474 -2.04186 0.00767 -0.00709 0.01941 -0.00585 -0.00134 1.29685 0.03002 0.00767 -2.02439 Augmentation waves occupancies Rhoij: Atom # 1 1.46736 -0.01095 0.00000 0.10570 -0.04445 0.00000 -0.00043 -0.00042 -0.01095 0.00015 0.00000 0.00474 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10570 0.00474 0.00000 0.84712 0.00646 0.00000 0.00364 0.00006 -0.04445 -0.00049 0.00000 0.00646 1.11095 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02956 0.01300 0.01683 0.01051 0.01112 -0.00914 -0.00411 0.02956 0.00249 0.02971 -0.02819 -0.01306 0.00145 -0.00129 -0.00059 0.01300 0.02971 1.84476 -0.04740 -0.00091 0.05437 -0.00635 -0.00981 0.01683 -0.02819 -0.04740 1.82088 0.09497 -0.00624 0.03453 0.00152 0.01051 -0.01306 -0.00091 0.09497 1.76869 -0.00988 0.00154 0.02756 0.01112 0.00145 0.05437 -0.00624 -0.00988 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00411 -0.00059 -0.00981 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15449377282537E+00 1.31632917187199E-15 1.22439505094357E-01 8.52980740817653E+00 8.92559263879351E-16 -5.61773947722853E-01 1.07126525984847E+01 -3.76430651842890E+00 5.75894588677020E-01 1.49290428438527E+01 -3.60886251930706E+00 -6.83181320584933E-01 1.07126525984847E+01 3.76430651842890E+00 5.75894588677020E-01 1.49290428438527E+01 3.60886251930706E+00 -6.83181320584934E-01 1.71530269333032E+01 -4.18877068279475E-15 2.12747327607166E-01 2.13777811644897E+01 4.14271440157413E-15 -8.71943621875513E-01 1.05539448859484E+01 2.15766952543610E+00 3.76129416219645E+00 9.80691072157406E+00 6.43859585337097E-16 2.85380689430932E+00 1.05539448859483E+01 -2.15766952543609E+00 3.76129416219645E+00 Reduced coordinates (xred) 1.63484585978790E-01 1.63484585978790E-01 4.05281607478350E-03 3.35658712916109E-01 3.35658712916109E-01 -1.85950317585096E-02 6.78117980514766E-01 1.64994885006186E-01 1.90624328689697E-02 8.33443768978385E-01 3.41509677504715E-01 -2.26136836793376E-02 1.64994885006186E-01 6.78117980514766E-01 1.90624328689697E-02 3.41509677504715E-01 8.33443768978385E-01 -2.26136836793376E-02 6.74993310813654E-01 6.74993310813654E-01 7.04205549123287E-03 8.41242734718301E-01 8.41242734718302E-01 -2.88618213894176E-02 2.68252115178506E-01 5.62370051790744E-01 1.24500939715425E-01 3.85914344013359E-01 3.85914344013360E-01 9.44626037705034E-02 5.62370051790742E-01 2.68252115178507E-01 1.24500939715425E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.55457E-04 1.54670E-04 (free atoms) 5.07081782854666E-05 4.36796989968611E-22 -3.28291851938823E-05 -9.30998213186677E-05 4.47526172965022E-21 -6.35752589309662E-05 5.93654112386221E-05 -1.46954440989668E-04 -2.32837414219868E-04 3.86976674170585E-05 -4.11844156926703E-06 7.77875323427221E-05 5.93654112386221E-05 1.46954440989668E-04 -2.32837414219868E-04 3.86976674170585E-05 4.11844156926703E-06 7.77875323427221E-05 -2.57551445895742E-05 -4.05730624061764E-22 3.45251372296708E-05 2.44535352437278E-05 -1.25538701441111E-21 3.40765568757033E-05 4.13087153469293E-05 -8.62281811260632E-05 3.96679530643637E-04 -2.35050335626172E-04 -1.34555733433650E-21 -4.55456547513507E-04 4.13087153469293E-05 8.62281811260632E-05 3.96679530643637E-04 Reduced forces (fred) -6.44301753761731E-04 -6.44301753761731E-04 9.91801530989703E-04 1.18293301354337E-03 1.18293301354337E-03 1.92067024412623E-03 -1.83236912028389E-03 3.23766765906142E-04 7.03424414986644E-03 -5.21908512604304E-04 -4.61482168202111E-04 -2.35003681065467E-03 3.23766765906142E-04 -1.83236912028389E-03 7.03424414986644E-03 -4.61482168202111E-04 -5.21908512604304E-04 -2.35003681065467E-03 3.27246716181197E-04 3.27246716181197E-04 -1.04303788716627E-03 -3.10708374387091E-04 -3.10708374387091E-04 -1.02948583952301E-03 -1.15744740350272E-03 1.07704397795142E-04 -1.19840734237276E-02 2.98656643931599E-03 2.98656643931599E-03 1.37597841206049E-02 1.07704397795142E-04 -1.15744740350272E-03 -1.19840734237276E-02 Scale of Primitive Cell (acell) [bohr] 1.46721383285152E+01 1.46721383285152E+01 3.02109700600953E+01 Real space primitive translations (rprimd) [bohr] 1.27060717924942E+01 -7.33606916425759E+00 0.00000000000000E+00 1.27060717924942E+01 7.33606916425759E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109700600953E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63208743325433E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718155379212E+01 1.46718155379212E+01 3.02109700600953E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.22032415077825E-06 0.00000000000000E+00 -5.35569877488794E-08 0.00000000000000E+00 7.01545456170308E-07 0.00000000000000E+00 -5.35569877488794E-08 0.00000000000000E+00 -6.39919220306418E-07 Total energy (etotal) [Ha]= -6.97162117636618E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.29358E-07 Relative =-6.15865E-09 --- Iteration: (183/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716468883421 -6.972E+01 4.708E-06 1.521E-01 1.823E-02 1.819E-02 ETOT 2 -69.716206603289 2.623E-04 1.513E-07 1.938E-02 1.985E-02 4.099E-03 ETOT 3 -69.716180705419 2.590E-05 3.492E-06 3.925E-03 4.356E-03 1.314E-03 ETOT 4 -69.716175672479 5.033E-06 1.044E-06 1.503E-03 2.037E-03 2.385E-03 ETOT 5 -69.716175179687 4.928E-07 3.445E-07 1.332E-04 6.390E-04 2.639E-03 ETOT 6 -69.716175901229 -7.215E-07 1.361E-07 5.156E-05 2.371E-04 2.655E-03 ETOT 7 -69.716176240229 -3.390E-07 6.204E-08 2.925E-05 1.120E-04 2.716E-03 At SCF step 7, 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)= -1.87469846E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.50223172E-06 sigma(3 1)= 3.92547654E-07 sigma(3 3)= -5.00639077E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51525221 2 1.90945 1.58011051 3 1.90945 1.51695428 4 1.90945 1.52910668 5 1.90945 1.51695428 6 1.90945 1.52910668 7 1.90945 1.50412982 8 1.90945 1.52473585 9 1.41465 4.63672016 10 1.50737 2.68593290 11 1.41465 4.63672016 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429339120260841 Compensation charge over fine fft grid = 0.429005489585838 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09556 0.00000 0.00014 0.00007 0.00000 -0.00101 -0.00110 -4.09556 33.39759 0.00000 -0.00089 -0.00113 0.00000 0.00661 0.01454 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13579 0.00000 0.00000 0.00014 -0.00089 0.00000 0.12782 0.00000 0.00000 -1.13698 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12776 0.00000 -0.00002 -1.13618 0.00000 0.00000 -1.13579 0.00000 0.00000 8.85819 0.00000 0.00000 -0.00101 0.00661 0.00000 -1.13698 -0.00002 0.00000 8.87214 0.00021 -0.00110 0.01454 0.00000 -0.00002 -1.13618 0.00000 0.00021 8.86296 Atom # 11 0.65172 -1.87943 -0.00204 0.00219 0.00097 0.01454 -0.01558 -0.00688 -1.87943 5.49065 0.00552 -0.00595 -0.00263 -0.03956 0.04259 0.01886 -0.00204 0.00552 -0.37240 0.00059 0.00107 1.30956 -0.00305 -0.00574 0.00219 -0.00595 0.00059 -0.37055 0.00022 -0.00305 1.29962 -0.00135 0.00097 -0.00263 0.00107 0.00022 -0.36987 -0.00574 -0.00135 1.29608 0.01454 -0.03956 1.30956 -0.00305 -0.00574 -2.08910 0.01520 0.02946 -0.01558 0.04259 -0.00305 1.29962 -0.00135 0.01520 -2.03801 0.00774 -0.00688 0.01886 -0.00574 -0.00135 1.29608 0.02946 0.00774 -2.02040 Augmentation waves occupancies Rhoij: Atom # 1 1.46818 -0.01100 0.00000 0.10570 -0.04592 0.00000 -0.00045 -0.00044 -0.01100 0.00015 0.00000 0.00453 -0.00066 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27407 0.00000 0.00000 0.00904 0.00000 0.00000 0.10570 0.00453 0.00000 0.84649 0.00691 0.00000 0.00364 0.00007 -0.04592 -0.00066 0.00000 0.00691 1.10795 0.00000 0.00009 0.00791 0.00000 0.00000 0.00904 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00045 0.00003 0.00000 0.00364 0.00009 0.00000 0.00002 0.00000 -0.00044 -0.00000 0.00000 0.00007 0.00791 0.00000 0.00000 0.00006 Atom # 11 2.00240 0.02936 0.01195 0.01761 0.01043 0.01101 -0.00914 -0.00398 0.02936 0.00248 0.02962 -0.02836 -0.01269 0.00144 -0.00129 -0.00058 0.01195 0.02962 1.84124 -0.04649 0.00002 0.05417 -0.00649 -0.00961 0.01761 -0.02836 -0.04649 1.82037 0.09419 -0.00638 0.03456 0.00150 0.01043 -0.01269 0.00002 0.09419 1.76579 -0.00968 0.00151 0.02740 0.01101 0.00144 0.05417 -0.00638 -0.00968 0.00202 -0.00041 -0.00051 -0.00914 -0.00129 -0.00649 0.03456 0.00151 -0.00041 0.00113 0.00017 -0.00398 -0.00058 -0.00961 0.00150 0.02740 -0.00051 0.00017 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15910030546807E+00 6.42082884258442E-17 1.31334977380842E-01 8.53583037533568E+00 1.58347846909326E-16 -5.68965647931047E-01 1.07191704833953E+01 -3.76230422854358E+00 5.73896854004534E-01 1.49317459579893E+01 -3.61392930540731E+00 -6.91528395268406E-01 1.07191704833953E+01 3.76230422854358E+00 5.73896854004534E-01 1.49317459579893E+01 3.61392930540731E+00 -6.91528395268406E-01 1.71431382871359E+01 2.52932370256151E-16 2.16095402534663E-01 2.13684703014263E+01 -2.61407699106348E-16 -8.52294567955694E-01 1.05498158903022E+01 2.16073574086462E+00 3.76496921669606E+00 9.81548076461646E+00 -5.22417744535804E-17 2.84313734506831E+00 1.05498158903022E+01 -2.16073574086462E+00 3.76496921669606E+00 Reduced coordinates (xred) 1.63653366464833E-01 1.63653366464833E-01 4.34692936017060E-03 3.35870085811563E-01 3.35870085811563E-01 -1.88316435518017E-02 6.78186229658204E-01 1.65375217038227E-01 1.89948567710779E-02 8.33831823642223E-01 3.41244665861963E-01 -2.28882293561988E-02 1.65375217038227E-01 6.78186229658204E-01 1.89948567710779E-02 3.41244665861963E-01 8.33831823642223E-01 -2.28882293561988E-02 6.74552688420006E-01 6.74552688420006E-01 7.15233267335859E-03 8.40812157483817E-01 8.40812157483817E-01 -2.82092733774738E-02 2.67860204817289E-01 5.62373624245333E-01 1.24613073794780E-01 3.86222103970035E-01 3.86222103970035E-01 9.41022524748819E-02 5.62373624245333E-01 2.67860204817289E-01 1.24613073794780E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.71554E-03 7.92881E-04 (free atoms) 1.83176882966585E-04 1.20089903685302E-20 5.10086296561875E-05 1.74717030156285E-04 -1.32435271255551E-20 -2.59676007396127E-04 -4.60168759904246E-04 -7.05253281430984E-04 7.93160087518385E-05 1.00813359061120E-04 7.38971603042908E-05 3.65121963359391E-05 -4.60168759904246E-04 7.05253281430984E-04 7.93160087518385E-05 1.00813359061120E-04 -7.38971603042908E-05 3.65121963359391E-05 2.60193062149376E-04 -4.85161687860133E-21 9.02971385032820E-05 5.77519552436554E-04 2.14414970978462E-20 2.01016290401018E-05 -3.09094036335237E-04 -1.88331949918677E-03 -1.42446167758815E-03 1.41292346647926E-04 6.73581104958596E-21 2.71553555519731E-03 -3.09094036335237E-04 1.88331949918677E-03 -1.42446167758815E-03 Reduced forces (fred) -2.32763629113834E-03 -2.32763629113834E-03 -1.54113781638729E-03 -2.22013658866478E-03 -2.22013658866478E-03 7.84566293397952E-03 6.73201833726204E-04 1.10215654126041E-02 -2.39639647950308E-03 -7.38883496851355E-04 -1.82319561904920E-03 -1.10315307256735E-03 1.10215654126041E-02 6.73201833726204E-04 -2.39639647950308E-03 -1.82319561904920E-03 -7.38883496851355E-04 -1.10315307256735E-03 -3.30628409192758E-03 -3.30628409192758E-03 -2.72817238567178E-03 -7.33856503791753E-03 -7.33856503791753E-03 -6.07336070259086E-04 -9.88954594425391E-03 1.77448875648401E-02 4.30376541013251E-02 -1.79540774136769E-03 -1.79540774136769E-03 -8.20452257601707E-02 1.77448875648401E-02 -9.88954594425391E-03 4.30376541013251E-02 Scale of Primitive Cell (acell) [bohr] 1.46732583191682E+01 1.46732583191682E+01 3.02132762000273E+01 Real space primitive translations (rprimd) [bohr] 1.27070417043997E+01 -7.33662915958412E+00 0.00000000000000E+00 1.27070417043997E+01 7.33662915958412E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02132762000273E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63337729980197E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46729355039342E+01 1.46729355039342E+01 3.02132762000273E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.87469846201856E-06 0.00000000000000E+00 3.92547653940776E-07 0.00000000000000E+00 -3.50223171541803E-06 0.00000000000000E+00 3.92547653940776E-07 0.00000000000000E+00 -5.00639076681664E-06 Total energy (etotal) [Ha]= -6.97161762402293E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.55234E-05 Relative = 5.09543E-07 --- Iteration: (184/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716492741909 -6.972E+01 2.855E-03 1.186E-01 1.622E-02 1.610E-02 ETOT 2 -69.716221669472 2.711E-04 1.255E-04 6.626E-03 1.364E-02 3.527E-03 ETOT 3 -69.716208594408 1.308E-05 1.276E-05 5.152E-04 3.962E-03 6.866E-04 ETOT 4 -69.716208225566 3.688E-07 1.942E-06 2.482E-04 6.124E-04 4.685E-04 ETOT 5 -69.716207951835 2.737E-07 2.267E-06 6.371E-05 4.393E-04 3.391E-04 ETOT 6 -69.716207872917 7.892E-08 1.795E-07 1.743E-05 1.906E-04 2.333E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.906E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.06113427E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.10291239E-06 sigma(3 1)= -1.34948780E-08 sigma(3 3)= 5.80943206E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51443997 2 1.90945 1.58087002 3 1.90945 1.51760353 4 1.90945 1.53020444 5 1.90945 1.51760353 6 1.90945 1.53020444 7 1.90945 1.50462251 8 1.90945 1.52801630 9 1.41465 4.64020441 10 1.50737 2.68817477 11 1.41465 4.64020441 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430172972739390 Compensation charge over fine fft grid = 0.430180142910418 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44961 -4.09633 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09633 33.40717 0.00000 -0.00085 -0.00110 0.00000 0.00621 0.01416 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13597 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13717 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12778 0.00000 -0.00002 -1.13637 0.00000 0.00000 -1.13597 0.00000 0.00000 8.86080 0.00000 0.00000 -0.00097 0.00621 0.00000 -1.13717 -0.00002 0.00000 8.87480 0.00023 -0.00106 0.01416 0.00000 -0.00002 -1.13637 0.00000 0.00023 8.86559 Atom # 11 0.65184 -1.87982 -0.00205 0.00218 0.00099 0.01460 -0.01554 -0.00707 -1.87982 5.49194 0.00555 -0.00593 -0.00270 -0.03971 0.04247 0.01937 -0.00205 0.00555 -0.37268 0.00057 0.00109 1.31103 -0.00297 -0.00584 0.00218 -0.00593 0.00057 -0.37081 0.00022 -0.00297 1.30100 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37013 -0.00584 -0.00134 1.29749 0.01460 -0.03971 1.31103 -0.00297 -0.00584 -2.09675 0.01477 0.02997 -0.01554 0.04247 -0.00297 1.30100 -0.00134 0.01477 -2.04525 0.00769 -0.00707 0.01937 -0.00584 -0.00134 1.29749 0.02997 0.00769 -2.02776 Augmentation waves occupancies Rhoij: Atom # 1 1.46735 -0.01097 0.00000 0.10660 -0.04418 0.00000 -0.00043 -0.00042 -0.01097 0.00016 0.00000 0.00488 -0.00044 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27502 0.00000 0.00000 0.00906 0.00000 0.00000 0.10660 0.00488 0.00000 0.84739 0.00646 0.00000 0.00364 0.00006 -0.04418 -0.00044 0.00000 0.00646 1.11096 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00275 0.02955 0.01291 0.01691 0.01054 0.01111 -0.00914 -0.00409 0.02955 0.00249 0.02969 -0.02822 -0.01303 0.00144 -0.00129 -0.00059 0.01291 0.02969 1.84445 -0.04737 -0.00088 0.05436 -0.00635 -0.00980 0.01691 -0.02822 -0.04737 1.82072 0.09496 -0.00624 0.03454 0.00152 0.01054 -0.01303 -0.00088 0.09496 1.76842 -0.00987 0.00153 0.02756 0.01111 0.00144 0.05436 -0.00624 -0.00987 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00635 0.03454 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15482108699773E+00 -4.71415121932177E-17 1.22918737862783E-01 8.53026238974305E+00 1.06179058406301E-16 -5.62358192755304E-01 1.07131185003311E+01 -3.76418130799147E+00 5.75963453850141E-01 1.49291949795672E+01 -3.60918518667195E+00 -6.83711450789856E-01 1.07131185003311E+01 3.76418130799147E+00 5.75963453850141E-01 1.49291949795672E+01 3.60918518667195E+00 -6.83711450789856E-01 1.71523695261467E+01 3.61766098084756E-16 2.13022853618790E-01 2.13771723835508E+01 -1.07475131905922E-16 -8.70591048597623E-01 1.05536257370379E+01 2.15788480248494E+00 3.76143962281651E+00 9.80740988766790E+00 -1.25172971261554E-16 2.85295706307866E+00 1.05536257370379E+01 -2.15788480248494E+00 3.76143962281651E+00 Reduced coordinates (xred) 1.63496714917428E-01 1.63496714917428E-01 4.06866025134845E-03 3.35675074546824E-01 3.35675074546824E-01 -1.86142850607354E-02 6.78124664381451E-01 1.65020994432431E-01 1.90646247403339E-02 8.33467917663585E-01 3.41492103194869E-01 -2.26311272926170E-02 1.65020994432431E-01 6.78124664381451E-01 1.90646247403339E-02 3.41492103194869E-01 8.33467917663585E-01 -2.26311272926170E-02 6.74964339463584E-01 6.74964339463584E-01 7.05114315536762E-03 8.41214912928941E-01 8.41214912928941E-01 -2.88169180402997E-02 2.68223651236651E-01 5.62369581224557E-01 1.24505182426172E-01 3.85932213423197E-01 3.85932213423197E-01 9.44340399452351E-02 5.62369581224557E-01 2.68223651236651E-01 1.24505182426172E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.33256E-04 8.59261E-05 (free atoms) 6.64988306947699E-05 8.40302753736517E-22 -2.19082085785768E-05 -9.15190940664930E-05 -5.02106486908760E-21 4.95326284552511E-06 -3.83102195619777E-05 -1.51375088736544E-04 1.88710832386737E-05 4.71337120755729E-05 -6.00093704049780E-06 6.84887537295292E-05 -3.83102195619777E-05 1.51375088736544E-04 1.88710832386737E-05 4.71337120755729E-05 6.00093704049780E-06 6.84887537295292E-05 -6.72384968636756E-06 -1.37140174532780E-21 4.78488056610935E-05 7.27185142661960E-05 6.67842419427650E-22 1.78947470333698E-05 8.73173231950222E-05 -1.88778284834833E-04 -9.00324103029547E-05 -2.33256032625340E-04 -5.61807137372730E-21 -4.34434602919083E-05 8.73173231950222E-05 1.88778284834833E-04 -9.00324103029547E-05 Reduced forces (fred) -8.44942799526152E-04 -8.44942799526152E-04 6.61871274806187E-04 1.16285352302776E-03 1.16285352302776E-03 -1.49643563153935E-04 -6.23728586675011E-04 1.59727786051825E-03 -5.70116350470042E-04 -6.42910572900476E-04 -5.54863589956387E-04 -2.06912119620669E-03 1.59727786051825E-03 -6.23728586675011E-04 -5.70116350470042E-04 -5.54863589956387E-04 -6.42910572900476E-04 -2.06912119620669E-03 8.54341094156903E-05 8.54341094156904E-05 -1.44556547776481E-03 -9.23970908653805E-04 -9.23970908653805E-04 -5.40620151064863E-04 -2.49436219336061E-03 2.75431642651405E-04 2.71997895069161E-03 2.96378151545933E-03 2.96378151545933E-03 1.31247510914766E-03 2.75431642651405E-04 -2.49436219336061E-03 2.71997895069161E-03 Scale of Primitive Cell (acell) [bohr] 1.46722057488517E+01 1.46722057488517E+01 3.02111088833346E+01 Real space primitive translations (rprimd) [bohr] 1.27061301785056E+01 -7.33610287442587E+00 0.00000000000000E+00 1.27061301785056E+01 7.33610287442587E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111088833346E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216507407941E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718829567745E+01 1.46718829567745E+01 3.02111088833346E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.06113427425201E-05 0.00000000000000E+00 -1.34948779885873E-08 0.00000000000000E+00 8.10291238582000E-06 0.00000000000000E+00 -1.34948779885873E-08 0.00000000000000E+00 5.80943205846894E-06 Total energy (etotal) [Ha]= -6.97162078729165E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.16327E-05 Relative =-4.53735E-07 --- Iteration: (185/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716269477682 -6.972E+01 1.051E-03 2.802E-02 8.357E-03 8.445E-03 ETOT 2 -69.716208766247 6.071E-05 1.182E-05 2.257E-03 6.841E-03 1.604E-03 ETOT 3 -69.716205896035 2.870E-06 5.907E-06 3.136E-04 2.281E-03 1.404E-03 ETOT 4 -69.716205673155 2.229E-07 5.084E-07 1.020E-04 4.336E-04 1.406E-03 ETOT 5 -69.716205710723 -3.757E-08 1.958E-07 1.392E-05 2.558E-04 1.386E-03 At SCF step 5, 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)= 6.47646871E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.65221799E-06 sigma(3 1)= -1.97389183E-07 sigma(3 3)= 2.04979236E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51486703 2 1.90945 1.58241784 3 1.90945 1.51788117 4 1.90945 1.53087845 5 1.90945 1.51788117 6 1.90945 1.53087845 7 1.90945 1.50310992 8 1.90945 1.52904595 9 1.41465 4.64018113 10 1.50737 2.68893512 11 1.41465 4.64018113 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430962850605023 Compensation charge over fine fft grid = 0.430978611685799 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09589 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00105 -4.09589 33.40156 0.00000 -0.00084 -0.00109 0.00000 0.00611 0.01400 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00084 0.00000 0.12783 0.00000 0.00000 -1.13708 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13628 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85935 0.00000 0.00000 -0.00096 0.00611 0.00000 -1.13708 -0.00002 0.00000 8.87337 0.00023 -0.00105 0.01400 0.00000 -0.00002 -1.13628 0.00000 0.00023 8.86416 Atom # 11 0.65179 -1.87964 -0.00206 0.00218 0.00100 0.01463 -0.01550 -0.00717 -1.87964 5.49132 0.00556 -0.00591 -0.00274 -0.03978 0.04236 0.01963 -0.00206 0.00556 -0.37261 0.00057 0.00110 1.31065 -0.00293 -0.00589 0.00218 -0.00591 0.00057 -0.37073 0.00022 -0.00293 1.30058 -0.00133 0.00100 -0.00274 0.00110 0.00022 -0.37005 -0.00589 -0.00133 1.29707 0.01463 -0.03978 1.31065 -0.00293 -0.00589 -2.09463 0.01460 0.03022 -0.01550 0.04236 -0.00293 1.30058 -0.00133 0.01460 -2.04295 0.00765 -0.00717 0.01963 -0.00589 -0.00133 1.29707 0.03022 0.00765 -2.02550 Augmentation waves occupancies Rhoij: Atom # 1 1.46666 -0.01097 0.00000 0.10623 -0.04356 0.00000 -0.00042 -0.00041 -0.01097 0.00016 0.00000 0.00491 -0.00037 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27540 0.00000 0.00000 0.00907 0.00000 0.00000 0.10623 0.00491 0.00000 0.84747 0.00632 0.00000 0.00364 0.00006 -0.04356 -0.00037 0.00000 0.00632 1.11206 0.00000 0.00008 0.00795 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00042 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00795 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02965 0.01338 0.01657 0.01057 0.01115 -0.00914 -0.00415 0.02965 0.00249 0.02973 -0.02814 -0.01320 0.00145 -0.00128 -0.00060 0.01338 0.02973 1.84591 -0.04774 -0.00127 0.05445 -0.00629 -0.00989 0.01657 -0.02814 -0.04774 1.82082 0.09531 -0.00618 0.03453 0.00153 0.01057 -0.01320 -0.00127 0.09531 1.76967 -0.00996 0.00155 0.02764 0.01115 0.00145 0.05445 -0.00618 -0.00996 0.00203 -0.00040 -0.00052 -0.00914 -0.00128 -0.00629 0.03453 0.00155 -0.00040 0.00113 0.00018 -0.00415 -0.00060 -0.00989 0.00153 0.02764 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15214709582743E+00 -1.09150028664257E-16 1.19595425340787E-01 8.52708341462978E+00 -1.02771682554429E-16 -5.58491337178943E-01 1.07102642484350E+01 -3.76509293972074E+00 5.75977230046927E-01 1.49279403424243E+01 -3.60680378563477E+00 -6.79942026626927E-01 1.07102642484350E+01 3.76509293972074E+00 5.75977230046927E-01 1.49279403424243E+01 3.60680378563477E+00 -6.79942026626927E-01 1.71567725347741E+01 1.76080790598442E-16 2.12933088653943E-01 2.13807971420695E+01 -3.80605356584086E-16 -8.79480365987165E-01 1.05561328210560E+01 2.15653030823272E+00 3.75952597503683E+00 9.80408019813940E+00 -3.97712236826050E-17 2.85735740723677E+00 1.05561328210560E+01 -2.15653030823272E+00 3.75952597503683E+00 Reduced coordinates (xred) 1.63396828475874E-01 1.63396828475874E-01 3.95878658386362E-03 3.35560940868372E-01 3.35560940868372E-01 -1.84868945156385E-02 6.78096632454363E-01 1.64851928829246E-01 1.90657035954624E-02 8.33283461911331E-01 3.41616199076281E-01 -2.25070931028139E-02 1.64851928829246E-01 6.78096632454363E-01 1.90657035954624E-02 3.41616199076281E-01 8.33283461911331E-01 -2.25070931028139E-02 6.75159659416020E-01 6.75159659416020E-01 7.04840216272375E-03 8.41385038312087E-01 8.41385038312087E-01 -2.91121091272549E-02 2.68423393850163E-01 5.62394293540511E-01 1.24445905428682E-01 3.85813790679268E-01 3.85813790679268E-01 9.45827830524427E-02 5.62394293540511E-01 2.68423393850163E-01 1.24445905428682E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38610E-03 3.49043E-04 (free atoms) 1.77136006576313E-05 -9.41550186196430E-21 -6.88670144735561E-05 -2.30716894536751E-04 1.42414325202355E-21 -3.72978712061036E-05 1.98708796630849E-04 1.17238569864684E-04 -1.29921470848797E-04 5.94242891736888E-05 -2.63500734829448E-05 7.96950356529776E-05 1.98708796630849E-04 -1.17238569864684E-04 -1.29921470848797E-04 5.94242891736888E-05 2.63500734829448E-05 7.96950356529776E-05 -1.53929070941694E-04 -7.21335730274757E-22 -2.18600349271923E-05 -1.58354130912026E-04 -1.96807258905613E-20 4.73795698826651E-05 1.35530985395761E-04 4.96556786330567E-04 7.83600724575519E-04 -2.62041646667757E-04 -2.46237245259657E-20 -1.38610322803521E-03 1.35530985395761E-04 -4.96556786330566E-04 7.83600724575519E-04 Reduced forces (fred) -2.25063963031848E-04 -2.25063963031848E-04 2.08048090328651E-03 2.93142312658334E-03 2.93142312658334E-03 1.12677323637043E-03 -1.66469124265843E-03 -3.38478346589117E-03 3.92494347394148E-03 -9.48328621868842E-04 -5.61727552511393E-04 -2.40759674323363E-03 -3.38478346589117E-03 -1.66469124265843E-03 3.92494347394148E-03 -5.61727552511393E-04 -9.48328621868841E-04 -2.40759674323363E-03 1.95577891821915E-03 1.95577891821915E-03 6.60394320254190E-04 2.01200246942287E-03 2.01200246942287E-03 -1.43134258251697E-03 1.92065457594773E-03 -5.36469074638497E-03 -2.36726734234549E-02 3.32942650217356E-03 3.32942650217356E-03 4.18743475081000E-02 -5.36469074638497E-03 1.92065457594773E-03 -2.36726734234549E-02 Scale of Primitive Cell (acell) [bohr] 1.46717264226104E+01 1.46717264226104E+01 3.02101219167179E+01 Real space primitive translations (rprimd) [bohr] 1.27057150819806E+01 -7.33586321130522E+00 0.00000000000000E+00 1.27057150819806E+01 7.33586321130522E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02101219167179E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63161310056544E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714036410785E+01 1.46714036410785E+01 3.02101219167179E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.47646870661802E-06 0.00000000000000E+00 -1.97389182526135E-07 0.00000000000000E+00 3.65221799269094E-06 0.00000000000000E+00 -1.97389182526135E-07 0.00000000000000E+00 2.04979236364260E-06 Total energy (etotal) [Ha]= -6.97162057107232E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.16219E-06 Relative = 3.10142E-08 --- Iteration: (186/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716228310717 -6.972E+01 2.692E-07 8.477E-03 4.545E-03 5.328E-03 ETOT 2 -69.716212919186 1.539E-05 1.496E-08 1.271E-03 4.853E-03 1.123E-03 ETOT 3 -69.716211020339 1.899E-06 1.798E-07 2.008E-04 1.031E-03 1.175E-03 ETOT 4 -69.716210752249 2.681E-07 3.359E-08 9.120E-05 4.996E-04 8.929E-04 ETOT 5 -69.716210699429 5.282E-08 1.379E-08 9.224E-06 1.519E-04 8.290E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.519E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55136986E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.04958025E-06 sigma(3 1)= -1.05904906E-07 sigma(3 3)= -2.16985371E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51440632 2 1.90945 1.58085185 3 1.90945 1.51731468 4 1.90945 1.53052025 5 1.90945 1.51731468 6 1.90945 1.53052025 7 1.90945 1.50466118 8 1.90945 1.52808896 9 1.41465 4.64017731 10 1.50737 2.68814746 11 1.41465 4.64017731 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430791008300192 Compensation charge over fine fft grid = 0.430895749741062 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09553 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00106 -4.09553 33.39710 0.00000 -0.00086 -0.00110 0.00000 0.00628 0.01412 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13579 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13699 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13619 0.00000 0.00000 -1.13579 0.00000 0.00000 8.85815 0.00000 0.00000 -0.00097 0.00628 0.00000 -1.13699 -0.00002 0.00000 8.87214 0.00023 -0.00106 0.01412 0.00000 -0.00002 -1.13619 0.00000 0.00023 8.86295 Atom # 11 0.65175 -1.87952 -0.00205 0.00218 0.00100 0.01461 -0.01551 -0.00712 -1.87952 5.49096 0.00555 -0.00592 -0.00272 -0.03974 0.04239 0.01949 -0.00205 0.00555 -0.37253 0.00057 0.00109 1.31023 -0.00295 -0.00587 0.00218 -0.00592 0.00057 -0.37066 0.00022 -0.00295 1.30018 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.36998 -0.00587 -0.00133 1.29668 0.01461 -0.03974 1.31023 -0.00295 -0.00587 -2.09247 0.01467 0.03011 -0.01551 0.04239 -0.00295 1.30018 -0.00133 0.01467 -2.04090 0.00766 -0.00712 0.01949 -0.00587 -0.00133 1.29668 0.03011 0.00766 -2.02343 Augmentation waves occupancies Rhoij: Atom # 1 1.46677 -0.01099 0.00000 0.10567 -0.04421 0.00000 -0.00043 -0.00042 -0.01099 0.00015 0.00000 0.00476 -0.00046 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27515 0.00000 0.00000 0.00906 0.00000 0.00000 0.10567 0.00476 0.00000 0.84714 0.00643 0.00000 0.00364 0.00006 -0.04421 -0.00046 0.00000 0.00643 1.11127 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02959 0.01314 0.01672 0.01052 0.01113 -0.00914 -0.00413 0.02959 0.00249 0.02971 -0.02815 -0.01313 0.00145 -0.00128 -0.00060 0.01314 0.02971 1.84521 -0.04752 -0.00104 0.05439 -0.00633 -0.00984 0.01672 -0.02815 -0.04752 1.82088 0.09508 -0.00622 0.03453 0.00153 0.01052 -0.01313 -0.00104 0.09508 1.76911 -0.00991 0.00154 0.02759 0.01113 0.00145 0.05439 -0.00622 -0.00991 0.00203 -0.00041 -0.00052 -0.00914 -0.00128 -0.00633 0.03453 0.00154 -0.00041 0.00113 0.00018 -0.00413 -0.00060 -0.00984 0.00153 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15331528393995E+00 3.64919114273597E-16 1.21557611101372E-01 8.52852452345258E+00 -2.00745667909184E-15 -5.60323111776529E-01 1.07117680786887E+01 -3.76465007050743E+00 5.75615411289542E-01 1.49285989417753E+01 -3.60799973181489E+00 -6.81925448801437E-01 1.07117680786887E+01 3.76465007050743E+00 5.75615411289541E-01 1.49285989417753E+01 3.60799973181488E+00 -6.81925448801438E-01 1.71543955956624E+01 2.53375439970694E-15 2.13568560100304E-01 2.13786472687315E+01 -3.69777188163532E-15 -8.74762724186509E-01 1.05551346884950E+01 2.15722402102010E+00 3.76041073612705E+00 9.80603333069113E+00 5.02551175003415E-15 2.85495545268252E+00 1.05551346884950E+01 -2.15722402102009E+00 3.76041073612705E+00 Reduced coordinates (xred) 1.63439903054099E-01 1.63439903054099E-01 4.02366654782752E-03 3.35611704388910E-01 3.35611704388910E-01 -1.85472002978873E-02 6.78113609365750E-01 1.64938370380935E-01 1.90533892023283E-02 8.33376124385188E-01 3.41554550014615E-01 -2.25723473141176E-02 1.64938370380935E-01 6.78113609365749E-01 1.90533892023283E-02 3.41554550014615E-01 8.33376124385188E-01 -2.25723473141176E-02 6.75054158288471E-01 6.75054158288471E-01 7.06931193495281E-03 8.41285526899523E-01 8.41285526899522E-01 -2.89554350295717E-02 2.68332077446635E-01 5.62392330537185E-01 1.24472986495496E-01 3.85883812652204E-01 3.85883812652205E-01 9.45016000760049E-02 5.62392330537184E-01 2.68332077446635E-01 1.24472986495496E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.29008E-04 2.35154E-04 (free atoms) 4.01572004314777E-05 -2.45351640530604E-22 -4.71475660072215E-05 -1.38336697044040E-04 3.66096249037679E-21 -9.62239927689943E-05 1.19607334398521E-04 -3.61542040421679E-05 -2.48335348342129E-04 5.45987758220469E-05 -9.29565570406471E-06 7.58175775335915E-05 1.19607334398521E-04 3.61542040421678E-05 -2.48335348342129E-04 5.45987758220469E-05 9.29565570406471E-06 7.58175775335915E-05 -8.33227146017605E-05 -2.20726180433968E-21 -4.13677225775519E-06 -4.75740523865762E-05 -6.25367361370957E-21 4.72841531735927E-05 5.49285202260742E-05 1.60054440817430E-04 6.37133876189036E-04 -2.29192997292385E-04 -4.10998804312907E-21 -8.29008032900618E-04 5.49285202260742E-05 -1.60054440817430E-04 6.37133876189036E-04 Reduced forces (fred) -5.10234989117346E-04 -5.10234989117346E-04 1.42435895841729E-03 1.75769780643042E-03 1.75769780643042E-03 2.90699006803882E-03 -1.78495063930756E-03 -1.25449664832490E-03 7.50237410025816E-03 -7.61921650243493E-04 -6.25535915924166E-04 -2.29049885096778E-03 -1.25449664832490E-03 -1.78495063930756E-03 7.50237410025816E-03 -6.25535915924166E-04 -7.61921650243493E-04 -2.29049885096778E-03 1.05869343284029E-03 1.05869343284029E-03 1.24974608940856E-04 6.04473066870102E-04 6.04473066870102E-04 -1.42848534648992E-03 4.76239795842769E-04 -1.87207678739828E-03 -1.92482331775512E-02 2.91211252833216E-03 2.91211252833216E-03 2.50448775676146E-02 -1.87207678739828E-03 4.76239795842769E-04 -1.92482331775512E-02 Scale of Primitive Cell (acell) [bohr] 1.46719864269165E+01 1.46719864269165E+01 3.02106572839651E+01 Real space primitive translations (rprimd) [bohr] 1.27059402457097E+01 -7.33599321345827E+00 0.00000000000000E+00 1.27059402457097E+01 7.33599321345827E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02106572839651E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63191250696718E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716636396645E+01 1.46716636396645E+01 3.02106572839651E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.55136986277002E-06 0.00000000000000E+00 -1.05904906042295E-07 0.00000000000000E+00 -1.04958024531832E-06 0.00000000000000E+00 -1.05904906042295E-07 0.00000000000000E+00 -2.16985370971165E-06 Total energy (etotal) [Ha]= -6.97162106994287E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.98871E-06 Relative =-7.15573E-08 --- Iteration: (187/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716381939645 -6.972E+01 4.172E-06 9.364E-02 1.621E-02 1.615E-02 ETOT 2 -69.716210929876 1.710E-04 1.256E-07 9.025E-03 1.360E-02 3.488E-03 ETOT 3 -69.716199953656 1.098E-05 1.812E-06 2.359E-03 3.798E-03 1.133E-03 ETOT 4 -69.716196619317 3.334E-06 6.517E-07 7.301E-04 1.418E-03 1.294E-03 ETOT 5 -69.716196599722 1.960E-08 1.494E-07 5.543E-05 4.822E-04 1.458E-03 ETOT 6 -69.716197038829 -4.391E-07 1.173E-07 2.320E-05 1.032E-04 1.469E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.032E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.03676468E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.88103481E-06 sigma(3 1)= 2.04856138E-07 sigma(3 3)= -4.38808459E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51466157 2 1.90945 1.57981380 3 1.90945 1.51769270 4 1.90945 1.52923355 5 1.90945 1.51769270 6 1.90945 1.52923355 7 1.90945 1.50452005 8 1.90945 1.52544888 9 1.41465 4.63804347 10 1.50737 2.68446148 11 1.41465 4.63804347 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.429872641130399 Compensation charge over fine fft grid = 0.429603097156319 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09555 0.00000 0.00014 0.00007 0.00000 -0.00100 -0.00109 -4.09555 33.39746 0.00000 -0.00088 -0.00113 0.00000 0.00644 0.01448 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13579 0.00000 0.00000 0.00014 -0.00088 0.00000 0.12782 0.00000 0.00000 -1.13699 -0.00002 0.00007 -0.00113 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13619 0.00000 0.00000 -1.13579 0.00000 0.00000 8.85819 0.00000 0.00000 -0.00100 0.00644 0.00000 -1.13699 -0.00002 0.00000 8.87215 0.00022 -0.00109 0.01448 0.00000 -0.00002 -1.13619 0.00000 0.00022 8.86296 Atom # 11 0.65174 -1.87948 -0.00205 0.00219 0.00098 0.01455 -0.01557 -0.00696 -1.87948 5.49080 0.00553 -0.00594 -0.00266 -0.03958 0.04256 0.01905 -0.00205 0.00553 -0.37245 0.00058 0.00108 1.30985 -0.00301 -0.00578 0.00219 -0.00594 0.00058 -0.37060 0.00022 -0.00301 1.29987 -0.00135 0.00098 -0.00266 0.00108 0.00022 -0.36992 -0.00578 -0.00135 1.29635 0.01455 -0.03958 1.30985 -0.00301 -0.00578 -2.09057 0.01501 0.02967 -0.01557 0.04256 -0.00301 1.29987 -0.00135 0.01501 -2.03930 0.00772 -0.00696 0.01905 -0.00578 -0.00135 1.29635 0.02967 0.00772 -2.02175 Augmentation waves occupancies Rhoij: Atom # 1 1.46749 -0.01102 0.00000 0.10556 -0.04572 0.00000 -0.00044 -0.00043 -0.01102 0.00015 0.00000 0.00458 -0.00067 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27437 0.00000 0.00000 0.00905 0.00000 0.00000 0.10556 0.00458 0.00000 0.84661 0.00664 0.00000 0.00364 0.00007 -0.04572 -0.00067 0.00000 0.00664 1.10908 0.00000 0.00008 0.00792 0.00000 0.00000 0.00905 0.00000 0.00000 0.00007 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00007 0.00792 0.00000 0.00000 0.00006 Atom # 11 2.00251 0.02945 0.01225 0.01729 0.01045 0.01104 -0.00915 -0.00402 0.02945 0.00248 0.02963 -0.02832 -0.01282 0.00144 -0.00129 -0.00058 0.01225 0.02963 1.84249 -0.04667 -0.00026 0.05425 -0.00643 -0.00968 0.01729 -0.02832 -0.04667 1.82095 0.09442 -0.00632 0.03456 0.00150 0.01045 -0.01282 -0.00026 0.09442 1.76683 -0.00975 0.00151 0.02746 0.01104 0.00144 0.05425 -0.00632 -0.00975 0.00202 -0.00041 -0.00051 -0.00915 -0.00129 -0.00643 0.03456 0.00151 -0.00041 0.00113 0.00018 -0.00402 -0.00058 -0.00968 0.00150 0.02746 -0.00051 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15861363442742E+00 -5.33706513282416E-17 1.26739016570539E-01 8.53470984608067E+00 -8.93823052527448E-17 -5.67947720903803E-01 1.07170114768717E+01 -3.76297995797639E+00 5.76483805144334E-01 1.49308809145994E+01 -3.61229026526189E+00 -6.88422340984345E-01 1.07170114768717E+01 3.76297995797639E+00 5.76483805144334E-01 1.49308809145994E+01 3.61229026526189E+00 -6.88422340984345E-01 1.71463957956261E+01 -1.59479007049683E-16 2.13710915885169E-01 2.13721976710160E+01 -6.70049274935823E-17 -8.58164634990540E-01 1.05501922091243E+01 2.15982708428565E+00 3.76334669880114E+00 9.81141167029617E+00 2.07928520546255E-16 2.84655811310582E+00 1.05501922091243E+01 -2.15982708428565E+00 3.76334669880114E+00 Reduced coordinates (xred) 1.63639106568852E-01 1.63639106568852E-01 4.19493745008481E-03 3.35836030179639E-01 3.35836030179639E-01 -1.87985138955505E-02 6.78167592857135E-01 1.65249149994416E-01 1.90810499324130E-02 8.33710995594600E-01 3.41332529932331E-01 -2.27861059507510E-02 1.65249149994416E-01 6.78167592857135E-01 1.90810499324130E-02 3.41332529932331E-01 8.33710995594600E-01 -2.27861059507510E-02 6.74701026718126E-01 6.74701026718126E-01 7.07362222618840E-03 8.40983952763742E-01 8.40983952763742E-01 -2.84044098105856E-02 2.67944944901373E-01 5.62343309308360E-01 1.24563093762586E-01 3.86073528594953E-01 3.86073528594953E-01 9.42182885399331E-02 5.62343309308360E-01 2.67944944901373E-01 1.24563093762586E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.46860E-03 4.80498E-04 (free atoms) 1.11982069089805E-04 2.60191452866247E-20 4.08782737213285E-05 1.22975863506353E-04 2.36924253030439E-20 -1.23086428402853E-04 -2.14061318999260E-04 -5.29028144488197E-04 -1.43076898945886E-04 4.37284190199812E-05 3.51222294120749E-05 6.57367307343259E-05 -2.14061318999260E-04 5.29028144488197E-04 -1.43076898945886E-04 4.37284190199812E-05 -3.51222294120749E-05 6.57367307343259E-05 2.22293906307791E-04 1.53269727995425E-20 1.11246850171549E-04 3.84624028031197E-04 -3.35009329900012E-21 7.38704949217623E-06 -2.87791733959023E-04 -1.30723858983617E-03 -6.75174524561694E-04 7.43734009414576E-05 2.03650644791684E-20 1.46860364056431E-03 -2.87791733959023E-04 1.30723858983616E-03 -6.75174524561694E-04 Reduced forces (fred) -1.42291830202676E-03 -1.42291830202676E-03 -1.23502966902110E-03 -1.56261273177945E-03 -1.56261273177945E-03 3.71873313358754E-03 -1.16116250508790E-03 6.60117216084390E-03 4.32269269378433E-03 -2.97971167642431E-04 -8.13313312952889E-04 -1.98606265408375E-03 6.60117216084390E-03 -1.16116250508790E-03 4.32269269378433E-03 -8.13313312952889E-04 -2.97971167642431E-04 -1.98606265408375E-03 -2.82461353219608E-03 -2.82461353219608E-03 -3.36103137533721E-03 -4.88728752141509E-03 -4.88728752141509E-03 -2.23180297474372E-04 -5.93356588265291E-03 1.32473104624911E-02 2.03986248363966E-02 -9.45037667581456E-04 -9.45037667581456E-04 -4.43700015439491E-02 1.32473104624911E-02 -5.93356588265290E-03 2.03986248363966E-02 Scale of Primitive Cell (acell) [bohr] 1.46728198618646E+01 1.46728198618646E+01 3.02123733854426E+01 Real space primitive translations (rprimd) [bohr] 1.27066620003748E+01 -7.33640993093231E+00 0.00000000000000E+00 1.27066620003748E+01 7.33640993093231E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02123733854426E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63287231551806E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46724970562768E+01 1.46724970562768E+01 3.02123733854426E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.03676468463251E-07 0.00000000000000E+00 2.04856137784862E-07 0.00000000000000E+00 -2.88103481235668E-06 0.00000000000000E+00 2.04856137784862E-07 0.00000000000000E+00 -4.38808459477094E-06 Total energy (etotal) [Ha]= -6.97161970388286E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.36606E-05 Relative = 1.95946E-07 --- Iteration: (188/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716308474982 -6.972E+01 1.065E-03 4.098E-02 1.047E-02 1.018E-02 ETOT 2 -69.716216335615 9.214E-05 4.915E-07 3.290E-03 8.390E-03 2.182E-03 ETOT 3 -69.716211060053 5.276E-06 5.149E-07 4.805E-04 2.814E-03 6.789E-04 ETOT 4 -69.716210460056 6.000E-07 6.501E-08 1.658E-04 5.493E-04 5.520E-04 ETOT 5 -69.716210338697 1.214E-07 6.714E-08 2.284E-05 3.008E-04 4.569E-04 ETOT 6 -69.716210328342 1.036E-08 1.899E-08 9.741E-06 1.306E-04 3.262E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 1.306E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.29610473E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.83186203E-06 sigma(3 1)= 4.64637807E-09 sigma(3 3)= 2.83503273E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51425889 2 1.90945 1.58124102 3 1.90945 1.51798398 4 1.90945 1.53002912 5 1.90945 1.51798398 6 1.90945 1.53002912 7 1.90945 1.50378370 8 1.90945 1.52814696 9 1.41465 4.64006836 10 1.50737 2.68738543 11 1.41465 4.64006836 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430401352935486 Compensation charge over fine fft grid = 0.430293965059692 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09607 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09607 33.40395 0.00000 -0.00086 -0.00110 0.00000 0.00626 0.01421 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13591 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13711 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13631 0.00000 0.00000 -1.13591 0.00000 0.00000 8.85994 0.00000 0.00000 -0.00097 0.00626 0.00000 -1.13711 -0.00002 0.00000 8.87393 0.00023 -0.00107 0.01421 0.00000 -0.00002 -1.13631 0.00000 0.00023 8.86473 Atom # 11 0.65181 -1.87972 -0.00205 0.00218 0.00099 0.01459 -0.01555 -0.00706 -1.87972 5.49158 0.00554 -0.00593 -0.00270 -0.03969 0.04248 0.01933 -0.00205 0.00554 -0.37262 0.00057 0.00109 1.31072 -0.00297 -0.00584 0.00218 -0.00593 0.00057 -0.37075 0.00022 -0.00297 1.30069 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37007 -0.00584 -0.00134 1.29718 0.01459 -0.03969 1.31072 -0.00297 -0.00584 -2.09508 0.01479 0.02995 -0.01555 0.04248 -0.00297 1.30069 -0.00134 0.01479 -2.04360 0.00769 -0.00706 0.01933 -0.00584 -0.00134 1.29718 0.02995 0.00769 -2.02611 Augmentation waves occupancies Rhoij: Atom # 1 1.46726 -0.01098 0.00000 0.10606 -0.04444 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00477 -0.00048 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27497 0.00000 0.00000 0.00906 0.00000 0.00000 0.10606 0.00477 0.00000 0.84726 0.00647 0.00000 0.00364 0.00006 -0.04444 -0.00048 0.00000 0.00647 1.11070 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00273 0.02955 0.01283 0.01693 0.01053 0.01110 -0.00915 -0.00409 0.02955 0.00249 0.02968 -0.02822 -0.01301 0.00144 -0.00129 -0.00059 0.01283 0.02968 1.84427 -0.04725 -0.00081 0.05435 -0.00636 -0.00979 0.01693 -0.02822 -0.04725 1.82085 0.09489 -0.00625 0.03455 0.00152 0.01053 -0.01301 -0.00081 0.09489 1.76831 -0.00986 0.00153 0.02755 0.01110 0.00144 0.05435 -0.00625 -0.00986 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00636 0.03455 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00979 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15519784080799E+00 1.31220407701760E-15 1.23001094754437E-01 8.53070077597442E+00 -2.42531415769624E-15 -5.63082568937262E-01 1.07135136158257E+01 -3.76405712381903E+00 5.76290072342655E-01 1.49293579182648E+01 -3.60940033439082E+00 -6.83970801856415E-01 1.07135136158257E+01 3.76405712381903E+00 5.76290072342655E-01 1.49293579182648E+01 3.60940033439081E+00 -6.83970801856415E-01 1.71518529412623E+01 2.29146023202881E-15 2.13304426628025E-01 2.13767320613393E+01 4.43123393738539E-15 -8.69355056638654E-01 1.05532308190130E+01 2.15811982877633E+00 3.76135802047261E+00 9.80762086101904E+00 -1.25143989436588E-15 2.85213705365766E+00 1.05532308190129E+01 -2.15811982877632E+00 3.76135802047261E+00 Reduced coordinates (xred) 1.63511055892845E-01 1.63511055892845E-01 4.07137422921404E-03 3.35691330431154E-01 3.35691330431153E-01 -1.86382069579759E-02 6.78129738519649E-01 1.65044517320550E-01 1.90753794002564E-02 8.33486522400087E-01 3.41482839127598E-01 -2.26396448078167E-02 1.65044517320550E-01 6.78129738519649E-01 1.90753794002564E-02 3.41482839127598E-01 8.33486522400087E-01 -2.26396448078168E-02 6.74942010558816E-01 6.74942010558817E-01 7.06044240731677E-03 8.41195092219327E-01 8.41195092219328E-01 -2.87759209029954E-02 2.68191297314903E-01 5.62368392214672E-01 1.24502112293983E-01 3.85939371413921E-01 3.85939371413921E-01 9.44066174502836E-02 5.62368392214671E-01 2.68191297314903E-01 1.24502112293982E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.26234E-04 1.09619E-04 (free atoms) 6.88237111740302E-05 -3.49165477274871E-21 -1.36720013701359E-05 -6.35247304565968E-05 -6.93698491470704E-21 -4.00075826570998E-05 -5.82951111138160E-05 -1.95622284013292E-04 -7.34288736545867E-05 4.61736640032484E-05 -7.94226364480424E-07 6.27672036026280E-05 -5.82951111138160E-05 1.95622284013292E-04 -7.34288736545867E-05 4.61736640032484E-05 7.94226364480413E-07 6.27672036026280E-05 2.47547371918204E-05 -4.83701301302386E-21 4.60505109937451E-05 1.01162260452239E-04 -5.68179426075506E-21 2.62292233378205E-05 5.23622966728378E-05 -3.26234218311786E-04 -2.10883803771396E-05 -2.11697677486033E-04 -1.61706568171271E-20 4.48999505538666E-05 5.23622966728378E-05 3.26234218311786E-04 -2.10883803771396E-05 Reduced forces (fred) -8.74485625773629E-04 -8.74485625773629E-04 4.13047546438767E-04 8.07155887379695E-04 8.07155887379695E-04 1.20867701868120E-03 -6.94401987877567E-04 2.17581692038544E-03 2.21837427306283E-03 -5.92516868350775E-04 -5.80863781176832E-04 -1.89627244344185E-03 2.17581692038544E-03 -6.94401987877567E-04 2.21837427306283E-03 -5.80863781176832E-04 -5.92516868350775E-04 -1.89627244344185E-03 -3.14537845675188E-04 -3.14537845675188E-04 -1.39124112580664E-03 -1.28538466071025E-03 -1.28538466071025E-03 -7.92416271135400E-04 -3.05861901129590E-03 1.72797075092806E-03 6.37105244311304E-04 2.68986622216694E-03 2.68986622216694E-03 -1.35648131604248E-03 1.72797075092806E-03 -3.05861901129590E-03 6.37105244311304E-04 Scale of Primitive Cell (acell) [bohr] 1.46722492416456E+01 1.46722492416456E+01 3.02111984380719E+01 Real space primitive translations (rprimd) [bohr] 1.27061678432651E+01 -7.33612462082282E+00 0.00000000000000E+00 1.27061678432651E+01 7.33612462082282E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111984380719E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63221516047917E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46719264486116E+01 1.46719264486116E+01 3.02111984380719E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 7.29610472641430E-06 0.00000000000000E+00 4.64637806844727E-09 0.00000000000000E+00 4.83186203399281E-06 0.00000000000000E+00 4.64637806844727E-09 0.00000000000000E+00 2.83503273377319E-06 Total energy (etotal) [Ha]= -6.97162103283416E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.32895E-05 Relative =-1.90623E-07 --- Iteration: (189/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716285820861 -6.972E+01 2.286E-06 3.380E-02 9.733E-03 9.785E-03 ETOT 2 -69.716212024982 7.380E-05 3.052E-07 3.446E-03 8.008E-03 1.777E-03 ETOT 3 -69.716207155616 4.869E-06 5.831E-07 5.156E-04 2.696E-03 1.431E-03 ETOT 4 -69.716206673325 4.823E-07 9.295E-08 1.855E-04 6.088E-04 1.212E-03 ETOT 5 -69.716206607484 6.584E-08 9.046E-08 1.564E-05 3.136E-04 1.167E-03 ETOT 6 -69.716206701506 -9.402E-08 5.357E-08 9.076E-06 1.251E-04 1.222E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.251E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.92641597E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.09006836E-06 sigma(3 1)= -1.76878601E-07 sigma(3 3)= 1.52681652E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51480228 2 1.90945 1.58251245 3 1.90945 1.51830156 4 1.90945 1.53043623 5 1.90945 1.51830156 6 1.90945 1.53043623 7 1.90945 1.50294054 8 1.90945 1.52885200 9 1.41465 4.64000755 10 1.50737 2.68971260 11 1.41465 4.64000755 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431081124488174 Compensation charge over fine fft grid = 0.430981029913165 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09588 0.00000 0.00014 0.00006 0.00000 -0.00096 -0.00105 -4.09588 33.40141 0.00000 -0.00085 -0.00109 0.00000 0.00620 0.01401 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85930 0.00000 0.00000 -0.00096 0.00620 0.00000 -1.13707 -0.00002 0.00000 8.87330 0.00023 -0.00105 0.01401 0.00000 -0.00002 -1.13627 0.00000 0.00023 8.86410 Atom # 11 0.65178 -1.87963 -0.00206 0.00218 0.00100 0.01462 -0.01551 -0.00716 -1.87963 5.49130 0.00555 -0.00592 -0.00274 -0.03976 0.04237 0.01961 -0.00206 0.00555 -0.37260 0.00057 0.00110 1.31060 -0.00294 -0.00589 0.00218 -0.00592 0.00057 -0.37072 0.00022 -0.00294 1.30054 -0.00133 0.00100 -0.00274 0.00110 0.00022 -0.37005 -0.00589 -0.00133 1.29703 0.01462 -0.03976 1.31060 -0.00294 -0.00589 -2.09439 0.01461 0.03020 -0.01551 0.04237 -0.00294 1.30054 -0.00133 0.01461 -2.04275 0.00765 -0.00716 0.01961 -0.00589 -0.00133 1.29703 0.03020 0.00765 -2.02529 Augmentation waves occupancies Rhoij: Atom # 1 1.46681 -0.01097 0.00000 0.10581 -0.04371 0.00000 -0.00043 -0.00041 -0.01097 0.00015 0.00000 0.00482 -0.00038 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27540 0.00000 0.00000 0.00907 0.00000 0.00000 0.10581 0.00482 0.00000 0.84742 0.00637 0.00000 0.00364 0.00006 -0.04371 -0.00038 0.00000 0.00637 1.11189 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02964 0.01334 0.01663 0.01058 0.01114 -0.00913 -0.00415 0.02964 0.00249 0.02971 -0.02812 -0.01320 0.00145 -0.00128 -0.00060 0.01334 0.02971 1.84574 -0.04775 -0.00125 0.05443 -0.00630 -0.00988 0.01663 -0.02812 -0.04775 1.82067 0.09527 -0.00619 0.03454 0.00154 0.01058 -0.01320 -0.00125 0.09527 1.76956 -0.00995 0.00155 0.02764 0.01114 0.00145 0.05443 -0.00619 -0.00995 0.00203 -0.00040 -0.00052 -0.00913 -0.00128 -0.00630 0.03454 0.00155 -0.00040 0.00113 0.00018 -0.00415 -0.00060 -0.00988 0.00154 0.02764 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15192695435474E+00 -6.26785840767405E-18 1.20297698815763E-01 8.52699983590880E+00 8.06072288041388E-17 -5.58497950304870E-01 1.07105441989728E+01 -3.76509875014192E+00 5.75445481089761E-01 1.49279788436380E+01 -3.60694594950747E+00 -6.80392871630932E-01 1.07105441989728E+01 3.76509875014192E+00 5.75445481089761E-01 1.49279788436380E+01 3.60694594950747E+00 -6.80392871630932E-01 1.71561547918264E+01 2.31066267199826E-16 2.14192700401890E-01 2.13798761984452E+01 -1.10794892934825E-16 -8.78407570519653E-01 1.05566361307434E+01 2.15655264979514E+00 3.75938601886142E+00 9.80478631691416E+00 2.13154888428149E-16 2.85660889840885E+00 1.05566361307434E+01 -2.15655264979514E+00 3.75938601886142E+00 Reduced coordinates (xred) 1.63387544173363E-01 1.63387544173363E-01 3.98201774116236E-03 3.35556376032710E-01 3.35556376032710E-01 -1.84870431305823E-02 6.78105466983189E-01 1.64861922698349E-01 1.90480294912415E-02 8.33291498426169E-01 3.41606725722854E-01 -2.25219311131142E-02 1.64861922698349E-01 6.78105466983189E-01 1.90480294912415E-02 3.41606725722854E-01 8.33291498426169E-01 -2.25219311131142E-02 6.75132782852686E-01 6.75132782852686E-01 7.09007022930715E-03 8.41345598127792E-01 8.41345598127792E-01 -2.90764874491702E-02 2.68440656881113E-01 5.62413484386899E-01 1.24440799536079E-01 3.85840111128391E-01 3.85840111128391E-01 9.45576467796556E-02 5.62413484386899E-01 2.68440656881113E-01 1.24440799536079E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22230E-03 3.19926E-04 (free atoms) 3.44592331743225E-05 1.37147188422286E-22 -6.48197472205406E-05 -2.27833748639432E-04 6.89791816233287E-21 -7.02897449360210E-05 1.42215685438059E-04 1.42176556097514E-04 -8.31510504403982E-05 7.65899591833413E-05 -2.03721869280934E-05 7.31461080301457E-05 1.42215685438059E-04 -1.42176556097514E-04 -8.31510504403982E-05 7.65899591833413E-05 2.03721869280934E-05 7.31461080301457E-05 -1.57314288474025E-04 -5.94599356222457E-21 -3.75932171172068E-05 -1.37034248870503E-04 -1.16535713138707E-20 4.70219453553944E-05 1.63424381498258E-04 5.43402934806080E-04 6.83994586326569E-04 -2.76736999429678E-04 8.74970758000496E-22 -1.22229852391426E-03 1.63424381498258E-04 -5.43402934806080E-04 6.83994586326569E-04 Reduced forces (fred) -4.37830863321679E-04 -4.37830863321679E-04 1.95821991143975E-03 2.89480170252158E-03 2.89480170252158E-03 2.12346983760098E-03 -7.63967116638000E-04 -2.84995058247248E-03 2.51201292216580E-03 -1.12258204428334E-03 -8.23685754618357E-04 -2.20976124299918E-03 -2.84995058247248E-03 -7.63967116638000E-04 2.51201292216580E-03 -8.23685754618357E-04 -1.12258204428334E-03 -2.20976124299918E-03 1.99879812725323E-03 1.99879812725323E-03 1.13569999036750E-03 1.74112474250640E-03 1.74112474250640E-03 -1.42054410296106E-03 1.90991323122426E-03 -6.06277627824710E-03 -2.06636384079764E-02 3.51615483607548E-03 3.51615483607548E-03 3.69259278211723E-02 -6.06277627824710E-03 1.90991323122426E-03 -2.06636384079764E-02 Scale of Primitive Cell (acell) [bohr] 1.46717822058074E+01 1.46717822058074E+01 3.02102367782640E+01 Real space primitive translations (rprimd) [bohr] 1.27057633902292E+01 -7.33589110290370E+00 0.00000000000000E+00 1.27057633902292E+01 7.33589110290370E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02102367782640E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63167733647772E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714594230482E+01 1.46714594230482E+01 3.02102367782640E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.92641597258577E-06 0.00000000000000E+00 -1.76878601049131E-07 0.00000000000000E+00 3.09006835890708E-06 0.00000000000000E+00 -1.76878601049131E-07 0.00000000000000E+00 1.52681651874027E-06 Total energy (etotal) [Ha]= -6.97162067015056E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.62684E-06 Relative = 5.20229E-08 --- Iteration: (190/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716233350927 -6.972E+01 4.597E-07 1.056E-02 5.465E-03 5.301E-03 ETOT 2 -69.716213383396 1.997E-05 1.978E-08 1.394E-03 4.857E-03 1.087E-03 ETOT 3 -69.716211332033 2.051E-06 2.057E-07 2.493E-04 1.229E-03 1.122E-03 ETOT 4 -69.716210974842 3.572E-07 5.323E-08 1.017E-04 5.248E-04 7.582E-04 ETOT 5 -69.716210927143 4.770E-08 7.103E-09 9.462E-06 1.905E-04 6.202E-04 ETOT 6 -69.716210955331 -2.819E-08 6.518E-09 3.126E-06 6.051E-05 6.196E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 6.051E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.72144915E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.68561665E-07 sigma(3 1)= -8.12894623E-08 sigma(3 3)= -2.13848560E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51414833 2 1.90945 1.58108451 3 1.90945 1.51738507 4 1.90945 1.53025070 5 1.90945 1.51738507 6 1.90945 1.53025070 7 1.90945 1.50416983 8 1.90945 1.52900112 9 1.41465 4.63981738 10 1.50737 2.68890744 11 1.41465 4.63981738 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430899831432145 Compensation charge over fine fft grid = 0.430801569665763 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09558 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00106 -4.09558 33.39770 0.00000 -0.00086 -0.00110 0.00000 0.00629 0.01415 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13700 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13620 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85830 0.00000 0.00000 -0.00098 0.00629 0.00000 -1.13700 -0.00002 0.00000 8.87229 0.00023 -0.00106 0.01415 0.00000 -0.00002 -1.13620 0.00000 0.00023 8.86310 Atom # 11 0.65175 -1.87952 -0.00205 0.00218 0.00100 0.01461 -0.01552 -0.00711 -1.87952 5.49094 0.00555 -0.00592 -0.00272 -0.03972 0.04240 0.01947 -0.00205 0.00555 -0.37252 0.00057 0.00109 1.31020 -0.00295 -0.00586 0.00218 -0.00592 0.00057 -0.37065 0.00022 -0.00295 1.30016 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.36997 -0.00586 -0.00133 1.29665 0.01461 -0.03972 1.31020 -0.00295 -0.00586 -2.09231 0.01471 0.03007 -0.01552 0.04240 -0.00295 1.30016 -0.00133 0.01471 -2.04076 0.00766 -0.00711 0.01947 -0.00586 -0.00133 1.29665 0.03007 0.00766 -2.02328 Augmentation waves occupancies Rhoij: Atom # 1 1.46694 -0.01098 0.00000 0.10549 -0.04441 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00472 -0.00049 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27512 0.00000 0.00000 0.00906 0.00000 0.00000 0.10549 0.00472 0.00000 0.84713 0.00644 0.00000 0.00364 0.00006 -0.04441 -0.00049 0.00000 0.00644 1.11112 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02959 0.01306 0.01677 0.01052 0.01112 -0.00914 -0.00412 0.02959 0.00249 0.02970 -0.02817 -0.01310 0.00145 -0.00129 -0.00060 0.01306 0.02970 1.84494 -0.04745 -0.00098 0.05439 -0.00633 -0.00983 0.01677 -0.02817 -0.04745 1.82082 0.09504 -0.00622 0.03454 0.00153 0.01052 -0.01310 -0.00098 0.09504 1.76890 -0.00990 0.00154 0.02759 0.01112 0.00145 0.05439 -0.00622 -0.00990 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00633 0.03454 0.00154 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00983 0.00153 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15362595690226E+00 1.11533237640393E-15 1.21886214550971E-01 8.52891809686764E+00 -3.94672911979740E-16 -5.60974134278852E-01 1.07121799416142E+01 -3.76453547327087E+00 5.75710098495079E-01 1.49287569478412E+01 -3.60826997837400E+00 -6.82357171015007E-01 1.07121799416142E+01 3.76453547327086E+00 5.75710098495078E-01 1.49287569478412E+01 3.60826997837399E+00 -6.82357171015008E-01 1.71537039806133E+01 1.91839227166670E-16 2.14115024293248E-01 2.13779540126625E+01 1.71488367684800E-15 -8.73269115984422E-01 1.05549608798509E+01 2.15741395131711E+00 3.76036025125946E+00 9.80646330138489E+00 2.91339967433357E-15 2.85404962305330E+00 1.05549608798509E+01 -2.15741395131711E+00 3.76036025125945E+00 Reduced coordinates (xred) 1.63451465169402E-01 1.63451465169403E-01 4.03452724377960E-03 3.35625829987476E-01 3.35625829987476E-01 -1.85686743668395E-02 6.78119254025733E-01 1.64961718975960E-01 1.90564460915809E-02 8.33397378976013E-01 3.41540962415884E-01 -2.25865460387825E-02 1.64961718975960E-01 6.78119254025732E-01 1.90564460915809E-02 3.41540962415884E-01 8.33397378976012E-01 -2.25865460387825E-02 6.75024202421082E-01 6.75024202421082E-01 7.08737162767815E-03 8.41254831790336E-01 8.41254831790336E-01 -2.89058779335306E-02 2.68311203718209E-01 5.62396153428609E-01 1.24470810222659E-01 3.85899166504812E-01 3.85899166504812E-01 9.44712328767267E-02 5.62396153428608E-01 2.68311203718209E-01 1.24470810222659E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.19566E-04 1.75567E-04 (free atoms) 5.20688740464102E-05 1.52757325460997E-21 -3.88540827965139E-05 -1.18080364495727E-04 -4.41740707419084E-21 -9.96821763488597E-05 8.98936574532596E-05 -4.39520986273850E-05 -1.88900936192172E-04 6.11763878493014E-05 -5.65653940247634E-06 6.99511258939218E-05 8.98936574532596E-05 4.39520986273850E-05 -1.88900936192172E-04 6.11763878493014E-05 5.65653940247633E-06 6.99511258939218E-05 -5.94322998836360E-05 6.74632308156399E-21 -4.00659248470990E-06 -4.30118088870950E-06 8.71483136195928E-22 4.33271135579531E-05 -6.99121933287629E-06 6.41866605577057E-05 4.78340815230625E-04 -1.58412680717708E-04 -1.30315239758712E-21 -6.19566271792618E-04 -6.99121933287629E-06 -6.41866605577057E-05 4.78340815230625E-04 Reduced forces (fred) -6.61586687405020E-04 -6.61586687405020E-04 1.17381214347199E-03 1.50032814469302E-03 1.50032814469302E-03 3.01147628934651E-03 -1.46462168161791E-03 -8.19754469869996E-04 5.70684460567149E-03 -8.18803186317266E-04 -7.35810180146125E-04 -2.11327806794066E-03 -8.19754469869996E-04 -1.46462168161791E-03 5.70684460567149E-03 -7.35810180146125E-04 -8.18803186317266E-04 -2.11327806794066E-03 7.55146315816816E-04 7.55146315816816E-04 1.21042283693235E-04 5.46507691630656E-05 5.46507691630656E-05 -1.30894589127911E-03 5.59705192948659E-04 -3.82044441719933E-04 -1.44510490847663E-02 2.01279022445470E-03 2.01279022445470E-03 1.87175802688384E-02 -3.82044441719933E-04 5.59705192948659E-04 -1.44510490847663E-02 Scale of Primitive Cell (acell) [bohr] 1.46720459747541E+01 1.46720459747541E+01 3.02107798971723E+01 Real space primitive translations (rprimd) [bohr] 1.27059918141370E+01 -7.33602298737703E+00 0.00000000000000E+00 1.27059918141370E+01 7.33602298737703E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107798971723E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63198108041639E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717231861919E+01 1.46717231861919E+01 3.02107798971723E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.72144915333008E-06 0.00000000000000E+00 -8.12894622652988E-08 0.00000000000000E+00 -8.68561664811224E-07 0.00000000000000E+00 -8.12894622652988E-08 0.00000000000000E+00 -2.13848559974992E-06 Total energy (etotal) [Ha]= -6.97162109553312E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.25383E-06 Relative =-6.10163E-08 --- Iteration: (191/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716290127906 -6.972E+01 2.336E-06 3.883E-02 1.115E-02 1.116E-02 ETOT 2 -69.716213511754 7.662E-05 8.572E-08 3.877E-03 8.770E-03 2.385E-03 ETOT 3 -69.716208152625 5.359E-06 7.835E-07 9.761E-04 2.598E-03 9.198E-04 ETOT 4 -69.716206797164 1.355E-06 2.939E-07 3.132E-04 9.303E-04 8.805E-04 ETOT 5 -69.716206771040 2.612E-08 5.261E-08 2.646E-05 3.016E-04 9.032E-04 ETOT 6 -69.716206926395 -1.554E-07 6.026E-08 7.368E-06 6.717E-05 8.504E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 6.717E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17945971E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.04608011E-06 sigma(3 1)= 9.21496476E-08 sigma(3 3)= -2.62362097E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51498848 2 1.90945 1.58143940 3 1.90945 1.51718685 4 1.90945 1.52891344 5 1.90945 1.51718685 6 1.90945 1.52891344 7 1.90945 1.50369362 8 1.90945 1.52650967 9 1.41465 4.63820979 10 1.50737 2.68876605 11 1.41465 4.63820979 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430363112816000 Compensation charge over fine fft grid = 0.430207222119588 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09563 0.00000 0.00014 0.00007 0.00000 -0.00098 -0.00109 -4.09563 33.39843 0.00000 -0.00087 -0.00112 0.00000 0.00634 0.01438 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00087 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85846 0.00000 0.00000 -0.00098 0.00634 0.00000 -1.13701 -0.00002 0.00000 8.87243 0.00022 -0.00109 0.01438 0.00000 -0.00002 -1.13621 0.00000 0.00022 8.86324 Atom # 11 0.65176 -1.87956 -0.00205 0.00218 0.00098 0.01457 -0.01556 -0.00700 -1.87956 5.49106 0.00553 -0.00594 -0.00268 -0.03963 0.04253 0.01918 -0.00205 0.00553 -0.37252 0.00058 0.00108 1.31018 -0.00299 -0.00581 0.00218 -0.00594 0.00058 -0.37065 0.00022 -0.00299 1.30017 -0.00135 0.00098 -0.00268 0.00108 0.00022 -0.36997 -0.00581 -0.00135 1.29665 0.01457 -0.03963 1.31018 -0.00299 -0.00581 -2.09227 0.01489 0.02980 -0.01556 0.04253 -0.00299 1.30017 -0.00135 0.01489 -2.04088 0.00772 -0.00700 0.01918 -0.00581 -0.00135 1.29665 0.02980 0.00772 -2.02336 Augmentation waves occupancies Rhoij: Atom # 1 1.46741 -0.01099 0.00000 0.10558 -0.04536 0.00000 -0.00044 -0.00043 -0.01099 0.00015 0.00000 0.00464 -0.00063 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27466 0.00000 0.00000 0.00905 0.00000 0.00000 0.10558 0.00464 0.00000 0.84689 0.00653 0.00000 0.00364 0.00006 -0.04536 -0.00063 0.00000 0.00653 1.10982 0.00000 0.00008 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00044 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00261 0.02951 0.01251 0.01707 0.01046 0.01106 -0.00915 -0.00405 0.02951 0.00249 0.02965 -0.02828 -0.01290 0.00144 -0.00129 -0.00059 0.01251 0.02965 1.84341 -0.04689 -0.00051 0.05431 -0.00639 -0.00973 0.01707 -0.02828 -0.04689 1.82118 0.09462 -0.00628 0.03456 0.00150 0.01046 -0.01290 -0.00051 0.09462 1.76758 -0.00980 0.00151 0.02751 0.01106 0.00144 0.05431 -0.00628 -0.00980 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00639 0.03456 0.00151 -0.00041 0.00113 0.00018 -0.00405 -0.00059 -0.00973 0.00150 0.02751 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15731398999085E+00 8.38291811667652E-18 1.24176333881939E-01 8.53309096677373E+00 -7.97830420558940E-18 -5.66184029377648E-01 1.07152857255496E+01 -3.76333331310647E+00 5.77413910770212E-01 1.49301774221542E+01 -3.61078957092128E+00 -6.85860402151444E-01 1.07152857255496E+01 3.76333331310647E+00 5.77413910770212E-01 1.49301774221542E+01 3.61078957092128E+00 -6.85860402151444E-01 1.71495519484591E+01 4.24583894559274E-16 2.12377349280732E-01 2.13752821155629E+01 3.29117226506316E-16 -8.64233566552318E-01 1.05507358714375E+01 2.15912518760638E+00 3.76245707770694E+00 9.80899961314462E+00 2.13200187654061E-16 2.84936038676113E+00 1.05507358714375E+01 -2.15912518760638E+00 3.76245707770694E+00 Reduced coordinates (xred) 1.63591474468164E-01 1.63591474468164E-01 4.11020330259978E-03 3.35779528894462E-01 3.35779528894462E-01 -1.87405393175787E-02 6.78138310305149E-01 1.65160702187380E-01 1.91122453757669E-02 8.33598912714828E-01 3.41414446604164E-01 -2.27017951160120E-02 1.65160702187380E-01 6.78138310305149E-01 1.91122453757669E-02 3.41414446604164E-01 8.33598912714828E-01 -2.27017951160120E-02 6.74839691317848E-01 6.74839691317848E-01 7.02963322496682E-03 8.41123361592808E-01 8.41123361592808E-01 -2.86058989536457E-02 2.68019921847619E-01 5.62328924589363E-01 1.24536318823713E-01 3.85986892891752E-01 3.85986892891752E-01 9.43130635753609E-02 5.62328924589363E-01 2.68019921847619E-01 1.24536318823713E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.50396E-04 2.79254E-04 (free atoms) 8.22081896098428E-05 8.05580710785058E-22 2.31834801267132E-05 6.21807599737594E-05 -1.59063488676634E-21 -6.26557301425596E-05 -9.19961031537279E-05 -4.17441047594798E-04 -2.52175043464364E-04 2.34912429519466E-05 1.60437616614094E-05 7.47390307413955E-05 -9.19961031537279E-05 4.17441047594798E-04 -2.52175043464364E-04 2.34912429519466E-05 -1.60437616614094E-05 7.47390307413955E-05 1.45924331238371E-04 5.73712605095957E-21 9.84798049606452E-05 2.39788098312511E-04 1.31688619137217E-20 3.65428040565524E-05 -1.55052177774957E-04 -8.50395933565709E-04 -1.84169625827613E-04 -8.29873031810082E-05 4.51457015527796E-21 6.27660918099811E-04 -1.55052177774957E-04 8.50395933565709E-04 -1.84169625827613E-04 Reduced forces (fred) -1.04456927803817E-03 -1.04456927803817E-03 -7.00412937466895E-04 -7.90092956211724E-04 -7.90092956211724E-04 1.89293771937703E-03 -1.89351465222728E-03 4.23139129224780E-03 7.61864318831056E-03 -1.80787794746426E-04 -4.16189971264278E-04 -2.25799508006958E-03 4.23139129224780E-03 -1.89351465222728E-03 7.61864318831056E-03 -4.16189971264278E-04 -1.80787794746426E-04 -2.25799508006958E-03 -1.85417139160085E-03 -1.85417139160085E-03 -2.97524483367680E-03 -3.04684097685634E-03 -3.04684097685634E-03 -1.10402116475322E-03 -4.26856601657665E-03 8.20887274672852E-03 5.56408217890731E-03 1.05446899854539E-03 1.05446899854539E-03 -1.89627193577767E-02 8.20887274672852E-03 -4.26856601657665E-03 5.56408217890731E-03 Scale of Primitive Cell (acell) [bohr] 1.46725052070596E+01 1.46725052070596E+01 3.02117254889546E+01 Real space primitive translations (rprimd) [bohr] 1.27063895093136E+01 -7.33625260352979E+00 0.00000000000000E+00 1.27063895093136E+01 7.33625260352979E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02117254889546E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63250993684479E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46721824083942E+01 1.46721824083942E+01 3.02117254889546E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.17945971226141E-06 0.00000000000000E+00 9.21496475678819E-08 0.00000000000000E+00 -1.04608010505076E-06 0.00000000000000E+00 9.21496475678819E-08 0.00000000000000E+00 -2.62362096932582E-06 Total energy (etotal) [Ha]= -6.97162069263950E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 4.02894E-06 Relative = 5.77905E-08 --- Iteration: (192/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716247433461 -6.972E+01 1.846E-05 1.475E-02 6.689E-03 6.534E-03 ETOT 2 -69.716214042125 3.339E-05 3.952E-06 1.546E-03 5.402E-03 1.229E-03 ETOT 3 -69.716211569469 2.473E-06 5.128E-07 2.369E-04 1.828E-03 5.992E-04 ETOT 4 -69.716211282841 2.866E-07 2.983E-08 8.841E-05 4.145E-04 4.444E-04 ETOT 5 -69.716211218606 6.423E-08 2.759E-07 7.718E-06 2.073E-04 4.028E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 2.073E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.18543210E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.77678536E-06 sigma(3 1)= 3.42426847E-09 sigma(3 3)= 1.86672800E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51427278 2 1.90945 1.58117460 3 1.90945 1.51752270 4 1.90945 1.53031448 5 1.90945 1.51752270 6 1.90945 1.53031448 7 1.90945 1.50392783 8 1.90945 1.52774859 9 1.41465 4.63978766 10 1.50737 2.68768581 11 1.41465 4.63978766 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430621017171379 Compensation charge over fine fft grid = 0.430667961816008 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44959 -4.09595 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09595 33.40236 0.00000 -0.00086 -0.00110 0.00000 0.00626 0.01422 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13588 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12783 0.00000 0.00000 -1.13709 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13628 0.00000 0.00000 -1.13588 0.00000 0.00000 8.85953 0.00000 0.00000 -0.00097 0.00626 0.00000 -1.13709 -0.00002 0.00000 8.87352 0.00023 -0.00107 0.01422 0.00000 -0.00002 -1.13628 0.00000 0.00023 8.86432 Atom # 11 0.65180 -1.87968 -0.00205 0.00218 0.00099 0.01459 -0.01554 -0.00707 -1.87968 5.49147 0.00554 -0.00593 -0.00270 -0.03969 0.04247 0.01935 -0.00205 0.00554 -0.37260 0.00057 0.00109 1.31063 -0.00297 -0.00584 0.00218 -0.00593 0.00057 -0.37073 0.00022 -0.00297 1.30061 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37006 -0.00584 -0.00134 1.29709 0.01459 -0.03969 1.31063 -0.00297 -0.00584 -2.09464 0.01479 0.02996 -0.01554 0.04247 -0.00297 1.30061 -0.00134 0.01479 -2.04314 0.00769 -0.00707 0.01935 -0.00584 -0.00134 1.29709 0.02996 0.00769 -2.02563 Augmentation waves occupancies Rhoij: Atom # 1 1.46732 -0.01097 0.00000 0.10582 -0.04456 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00474 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27499 0.00000 0.00000 0.00906 0.00000 0.00000 0.10582 0.00474 0.00000 0.84722 0.00645 0.00000 0.00364 0.00006 -0.04456 -0.00050 0.00000 0.00645 1.11067 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02955 0.01284 0.01688 0.01053 0.01110 -0.00915 -0.00409 0.02955 0.00249 0.02968 -0.02824 -0.01301 0.00144 -0.00129 -0.00059 0.01284 0.02968 1.84437 -0.04720 -0.00081 0.05436 -0.00635 -0.00979 0.01688 -0.02824 -0.04720 1.82106 0.09490 -0.00624 0.03455 0.00152 0.01053 -0.01301 -0.00081 0.09490 1.76844 -0.00986 0.00153 0.02755 0.01110 0.00144 0.05436 -0.00624 -0.00986 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00635 0.03455 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00979 0.00152 0.02755 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15516711710480E+00 2.65026474151085E-15 1.22518990153981E-01 8.53066067405627E+00 2.26000470038768E-18 -5.63158418669811E-01 1.07133768491193E+01 -3.76402781227793E+00 5.76718722006122E-01 1.49292977953366E+01 -3.60921955025762E+00 -6.83590360007382E-01 1.07133768491193E+01 3.76402781227793E+00 5.76718722006123E-01 1.49292977953366E+01 3.60921955025762E+00 -6.83590360007382E-01 1.71522497106237E+01 -5.60893671626466E-16 2.13126250919537E-01 2.13771680871015E+01 8.55029728830690E-15 -8.69936430619120E-01 1.05530519364156E+01 2.15811260620164E+00 3.76115472840385E+00 9.80724638122555E+00 -1.40973815230060E-15 2.85221822711899E+00 1.05530519364156E+01 -2.15811260620163E+00 3.76115472840385E+00 Reduced coordinates (xred) 1.63510293064669E-01 1.63510293064670E-01 4.05542748428713E-03 3.35690668398936E-01 3.35690668398936E-01 -1.86407684736130E-02 6.78124209297415E-01 1.65041583529857E-01 1.90896199273855E-02 8.33474109349062E-01 3.41493726585341E-01 -2.26271138089167E-02 1.65041583529857E-01 6.78124209297415E-01 1.90896199273855E-02 3.41493726585341E-01 8.33474109349061E-01 -2.26271138089167E-02 6.74959465615095E-01 6.74959465615095E-01 7.05456398649630E-03 8.41214545722083E-01 8.41214545722084E-01 -2.87952431364437E-02 2.68185482184560E-01 5.62362395298784E-01 1.24495722981846E-01 3.85925688367726E-01 3.85925688367725E-01 9.44095619373437E-02 5.62362395298783E-01 2.68185482184560E-01 1.24495722981846E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.02751E-04 1.36603E-04 (free atoms) 6.06216651229491E-05 5.83362836567858E-21 -6.86339280050799E-06 -6.91448000127307E-05 4.01838463130555E-22 -5.45524338354726E-05 -1.75742435388485E-05 -2.56488643144068E-04 -1.78129039508598E-04 4.15246068776291E-05 3.81418090802181E-07 6.96086806585624E-05 -1.75742435388485E-05 2.56488643144068E-04 -1.78129039508598E-04 4.15246068776291E-05 -3.81418090802171E-07 6.96086806585624E-05 2.13914697896838E-05 5.19123812115582E-21 4.71867877906834E-05 9.66223397017779E-05 4.46173055771450E-21 4.38935431477741E-05 1.18411359088677E-05 -4.02751080336246E-04 1.07893810212229E-04 -1.81073673096977E-04 1.08205607806134E-20 -2.84114070268630E-05 1.18411359088677E-05 4.02751080336246E-04 1.07893810212229E-04 Reduced forces (fred) -7.70266950116076E-04 -7.70266950116076E-04 2.07350756043947E-04 8.78563037062303E-04 8.78563037062303E-04 1.64808990663997E-03 -1.65832683663019E-03 2.10492819420793E-03 5.38147707541323E-03 -5.24819061860266E-04 -5.30415307882971E-04 -2.10295592592432E-03 2.10492819420793E-03 -1.65832683663019E-03 5.38147707541323E-03 -5.30415307882971E-04 -5.24819061860266E-04 -2.10295592592432E-03 -2.71802863876833E-04 -2.71802863876833E-04 -1.42556551957209E-03 -1.22769631557008E-03 -1.22769631557008E-03 -1.32607292365154E-03 -3.10507910381230E-03 2.80416900429803E-03 -3.25959241591301E-03 2.30074620418045E-03 2.30074620418045E-03 8.58340313387912E-04 2.80416900429803E-03 -3.10507910381230E-03 -3.25959241591301E-03 Scale of Primitive Cell (acell) [bohr] 1.46722092046950E+01 1.46722092046950E+01 3.02111159991601E+01 Real space primitive translations (rprimd) [bohr] 1.27061331712659E+01 -7.33610460234750E+00 0.00000000000000E+00 1.27061331712659E+01 7.33610460234750E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02111159991601E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63216905382547E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718864125418E+01 1.46718864125418E+01 3.02111159991601E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 6.18543210471142E-06 0.00000000000000E+00 3.42426847374488E-09 0.00000000000000E+00 3.77678536095226E-06 0.00000000000000E+00 3.42426847374488E-09 0.00000000000000E+00 1.86672799770536E-06 Total energy (etotal) [Ha]= -6.97162112186063E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.29221E-06 Relative =-6.15669E-08 --- Iteration: (193/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716303089925 -6.972E+01 2.761E-06 4.049E-02 1.130E-02 1.131E-02 ETOT 2 -69.716213043478 9.005E-05 3.474E-07 4.265E-03 9.272E-03 2.035E-03 ETOT 3 -69.716206564311 6.479E-06 6.931E-07 6.885E-04 2.958E-03 1.564E-03 ETOT 4 -69.716205846294 7.180E-07 1.085E-07 2.489E-04 7.110E-04 1.237E-03 ETOT 5 -69.716205732532 1.138E-07 9.328E-08 1.904E-05 3.433E-04 1.177E-03 ETOT 6 -69.716205823471 -9.094E-08 5.963E-08 1.107E-05 1.212E-04 1.227E-03 At SCF step 6, forces are converged : for the second time, max diff in force= 1.212E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.92529278E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.06129942E-06 sigma(3 1)= -1.73939263E-07 sigma(3 3)= 1.50114209E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51478350 2 1.90945 1.58294872 3 1.90945 1.51800935 4 1.90945 1.53014600 5 1.90945 1.51800935 6 1.90945 1.53014600 7 1.90945 1.50373597 8 1.90945 1.52902575 9 1.41465 4.64149918 10 1.50737 2.68995802 11 1.41465 4.64149918 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431258867077119 Compensation charge over fine fft grid = 0.431111643824138 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09587 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00105 -4.09587 33.40136 0.00000 -0.00085 -0.00108 0.00000 0.00622 0.01399 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00108 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85928 0.00000 0.00000 -0.00097 0.00622 0.00000 -1.13707 -0.00002 0.00000 8.87329 0.00023 -0.00105 0.01399 0.00000 -0.00002 -1.13627 0.00000 0.00023 8.86408 Atom # 11 0.65178 -1.87962 -0.00206 0.00218 0.00101 0.01462 -0.01551 -0.00717 -1.87962 5.49126 0.00555 -0.00591 -0.00274 -0.03976 0.04236 0.01964 -0.00206 0.00555 -0.37259 0.00057 0.00110 1.31057 -0.00293 -0.00589 0.00218 -0.00591 0.00057 -0.37072 0.00021 -0.00293 1.30052 -0.00133 0.00101 -0.00274 0.00110 0.00021 -0.37004 -0.00589 -0.00133 1.29701 0.01462 -0.03976 1.31057 -0.00293 -0.00589 -2.09427 0.01460 0.03023 -0.01551 0.04236 -0.00293 1.30052 -0.00133 0.01460 -2.04264 0.00763 -0.00717 0.01964 -0.00589 -0.00133 1.29701 0.03023 0.00763 -2.02517 Augmentation waves occupancies Rhoij: Atom # 1 1.46690 -0.01096 0.00000 0.10564 -0.04368 0.00000 -0.00043 -0.00041 -0.01096 0.00015 0.00000 0.00480 -0.00037 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27545 0.00000 0.00000 0.00907 0.00000 0.00000 0.10564 0.00480 0.00000 0.84737 0.00639 0.00000 0.00364 0.00006 -0.04368 -0.00037 0.00000 0.00639 1.11190 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00288 0.02965 0.01339 0.01660 0.01059 0.01115 -0.00913 -0.00416 0.02965 0.00249 0.02971 -0.02812 -0.01322 0.00145 -0.00128 -0.00060 0.01339 0.02971 1.84585 -0.04776 -0.00129 0.05443 -0.00629 -0.00989 0.01660 -0.02812 -0.04776 1.82062 0.09529 -0.00618 0.03454 0.00154 0.01059 -0.01322 -0.00129 0.09529 1.76969 -0.00996 0.00156 0.02765 0.01115 0.00145 0.05443 -0.00618 -0.00996 0.00203 -0.00040 -0.00052 -0.00913 -0.00128 -0.00629 0.03454 0.00156 -0.00040 0.00113 0.00018 -0.00416 -0.00060 -0.00989 0.00154 0.02765 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15133400606297E+00 -8.39613778366601E-17 1.20343456812771E-01 8.52651344232422E+00 -8.15790492289248E-17 -5.58063373016744E-01 1.07104094003691E+01 -3.76534172603336E+00 5.75305075474353E-01 1.49277367322625E+01 -3.60673972756704E+00 -6.80379762618659E-01 1.07104094003692E+01 3.76534172603336E+00 5.75305075474353E-01 1.49277367322625E+01 3.60673972756704E+00 -6.80379762618659E-01 1.71561506032514E+01 3.16431448460242E-16 2.15242230112066E-01 2.13795643918675E+01 5.89107175581971E-17 -8.78617945100283E-01 1.05575263855756E+01 2.15627897183870E+00 3.75891148029453E+00 9.80488054791130E+00 -1.70037000139189E-16 2.85647443615250E+00 1.05575263855756E+01 -2.15627897183870E+00 3.75891148029453E+00 Reduced coordinates (xred) 1.63364546372424E-01 1.63364546372424E-01 3.98354058710936E-03 3.35537925546176E-01 3.35537925546176E-01 -1.84726960274207E-02 6.78118117968150E-01 1.64840396378723E-01 1.90434210452138E-02 8.33269629106155E-01 3.41611956461948E-01 -2.25215435123818E-02 1.64840396378723E-01 6.78118117968150E-01 1.90434210452138E-02 3.41611956461948E-01 8.33269629106155E-01 -2.25215435123818E-02 6.75134006732250E-01 6.75134006732250E-01 7.12482574806972E-03 8.41335058421331E-01 8.41335058421331E-01 -2.90835109574331E-02 2.68494896017568E-01 5.62431021422711E-01 1.24425347598255E-01 3.85844612986082E-01 3.85844612986082E-01 9.45533903862921E-02 5.62431021422711E-01 2.68494896017568E-01 1.24425347598255E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22739E-03 3.33352E-04 (free atoms) 4.57259279839050E-05 1.50932663819137E-21 -6.84586528467363E-05 -2.47551636678688E-04 1.27802212668228E-20 -9.42467463780490E-05 1.30184528589124E-04 1.83768218732247E-04 -6.85522689372880E-05 9.55713852266815E-05 -1.84341501891391E-05 7.06206652465419E-05 1.30184528589124E-04 -1.83768218732247E-04 -6.85522689372880E-05 9.55713852266815E-05 1.84341501891391E-05 7.06206652465419E-05 -1.84338782498097E-04 -3.98902840964386E-21 -6.13967886596074E-05 -1.48578991455849E-04 1.16464541158596E-20 5.63007927626760E-05 1.73156619150707E-04 6.26177217620833E-04 6.95528294660285E-04 -2.63081583284296E-04 2.04233139346235E-20 -1.22739198681736E-03 1.73156619150707E-04 -6.26177217620833E-04 6.95528294660285E-04 Reduced forces (fred) -5.80981626716083E-04 -5.80981626716083E-04 2.06814785795868E-03 3.14532605274708E-03 3.14532605274708E-03 2.84721066711188E-03 -3.05989547124539E-04 -3.00219128278003E-03 2.07097601640314E-03 -1.34953555001109E-03 -1.07907426961033E-03 -2.13346263012559E-03 -3.00219128278003E-03 -3.05989547124539E-04 2.07097601640314E-03 -1.07907426961033E-03 -1.34953555001109E-03 -2.13346263012559E-03 2.34216013637391E-03 2.34216013637391E-03 1.85480770759809E-03 1.88780562708839E-03 1.88780562708838E-03 -1.70085678159901E-03 2.39347592396127E-03 -6.79364093783459E-03 -2.10120312471194E-02 3.34264547390602E-03 3.34264547390602E-03 3.70797262706140E-02 -6.79364093783459E-03 2.39347592396127E-03 -2.10120312471194E-02 Scale of Primitive Cell (acell) [bohr] 1.46717520268502E+01 1.46717520268502E+01 3.02101746376576E+01 Real space primitive translations (rprimd) [bohr] 1.27057372552523E+01 -7.33587601342508E+00 0.00000000000000E+00 1.27057372552523E+01 7.33587601342508E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02101746376576E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63164258450333E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714292447549E+01 1.46714292447549E+01 3.02101746376576E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.92529278162067E-06 0.00000000000000E+00 -1.73939263177855E-07 0.00000000000000E+00 3.06129941700299E-06 0.00000000000000E+00 -1.73939263177855E-07 0.00000000000000E+00 1.50114209032804E-06 Total energy (etotal) [Ha]= -6.97162058234715E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.39513E-06 Relative = 7.73871E-08 --- Iteration: (194/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716247929715 -6.972E+01 1.029E-06 1.646E-02 7.318E-03 7.145E-03 ETOT 2 -69.716214447597 3.348E-05 3.042E-08 1.984E-03 5.660E-03 1.485E-03 ETOT 3 -69.716211435631 3.012E-06 3.171E-07 4.003E-04 1.654E-03 1.266E-03 ETOT 4 -69.716210845193 5.904E-07 9.114E-08 1.500E-04 6.393E-04 7.612E-04 ETOT 5 -69.716210791523 5.367E-08 9.372E-09 1.387E-05 2.121E-04 5.765E-04 ETOT 6 -69.716210836038 -4.451E-08 4.324E-09 3.644E-06 5.859E-05 5.789E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 5.859E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58653392E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.00597063E-06 sigma(3 1)= -7.47989406E-08 sigma(3 3)= -2.30511218E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51411897 2 1.90945 1.58180581 3 1.90945 1.51727894 4 1.90945 1.53042184 5 1.90945 1.51727894 6 1.90945 1.53042184 7 1.90945 1.50443016 8 1.90945 1.52862059 9 1.41465 4.63979050 10 1.50737 2.68895827 11 1.41465 4.63979050 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430974590326479 Compensation charge over fine fft grid = 0.430865690128920 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09556 0.00000 0.00014 0.00006 0.00000 -0.00098 -0.00107 -4.09556 33.39754 0.00000 -0.00086 -0.00110 0.00000 0.00628 0.01417 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13700 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13620 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85825 0.00000 0.00000 -0.00098 0.00628 0.00000 -1.13700 -0.00002 0.00000 8.87224 0.00023 -0.00107 0.01417 0.00000 -0.00002 -1.13620 0.00000 0.00023 8.86305 Atom # 11 0.65175 -1.87952 -0.00205 0.00218 0.00100 0.01460 -0.01552 -0.00711 -1.87952 5.49095 0.00555 -0.00592 -0.00272 -0.03970 0.04242 0.01947 -0.00205 0.00555 -0.37252 0.00057 0.00109 1.31021 -0.00295 -0.00586 0.00218 -0.00592 0.00057 -0.37065 0.00022 -0.00295 1.30018 -0.00133 0.00100 -0.00272 0.00109 0.00022 -0.36998 -0.00586 -0.00133 1.29667 0.01460 -0.03970 1.31021 -0.00295 -0.00586 -2.09240 0.01471 0.03006 -0.01552 0.04242 -0.00295 1.30018 -0.00133 0.01471 -2.04086 0.00766 -0.00711 0.01947 -0.00586 -0.00133 1.29667 0.03006 0.00766 -2.02337 Augmentation waves occupancies Rhoij: Atom # 1 1.46700 -0.01098 0.00000 0.10543 -0.04453 0.00000 -0.00043 -0.00042 -0.01098 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27512 0.00000 0.00000 0.00906 0.00000 0.00000 0.10543 0.00471 0.00000 0.84710 0.00644 0.00000 0.00364 0.00006 -0.04453 -0.00051 0.00000 0.00644 1.11102 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02959 0.01304 0.01677 0.01052 0.01111 -0.00914 -0.00412 0.02959 0.00249 0.02969 -0.02818 -0.01310 0.00145 -0.00129 -0.00060 0.01304 0.02969 1.84492 -0.04739 -0.00097 0.05439 -0.00633 -0.00983 0.01677 -0.02818 -0.04739 1.82093 0.09501 -0.00622 0.03455 0.00153 0.01052 -0.01310 -0.00097 0.09501 1.76890 -0.00990 0.00154 0.02759 0.01111 0.00145 0.05439 -0.00622 -0.00990 0.00203 -0.00041 -0.00052 -0.00914 -0.00129 -0.00633 0.03455 0.00154 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00983 0.00153 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15373623663980E+00 2.28573452712572E-15 1.21715577883752E-01 8.52912364648965E+00 -1.69220318752128E-15 -5.61331388983599E-01 1.07123130647670E+01 -3.76452676453424E+00 5.76221108536396E-01 1.49287182455130E+01 -3.60830702186088E+00 -6.82433266172503E-01 1.07123130647670E+01 3.76452676453424E+00 5.76221108536397E-01 1.49287182455130E+01 3.60830702186088E+00 -6.82433266172503E-01 1.71536002968429E+01 -1.96242473311387E-15 2.14107986529137E-01 2.13779282961954E+01 1.00008128466750E-14 -8.72944153892935E-01 1.05547832919634E+01 2.15742703896548E+00 3.76023040891850E+00 9.80641348174077E+00 7.90904973249749E-16 2.85364742569988E+00 1.05547832919634E+01 -2.15742703896547E+00 3.76023040891849E+00 Reduced coordinates (xred) 1.63455841262302E-01 1.63455841262302E-01 4.02887993678383E-03 3.35633993456204E-01 3.35633993456204E-01 -1.85805039115286E-02 6.78124050151218E-01 1.64967587888427E-01 1.90733651657216E-02 8.33398566430523E-01 3.41536990749786E-01 -2.25890698797995E-02 1.64967587888428E-01 6.78124050151219E-01 1.90733651657216E-02 3.41536990749786E-01 8.33398566430522E-01 -2.25890698797995E-02 6.75020272704157E-01 6.75020272704157E-01 7.08714025131842E-03 8.41254007242060E-01 8.41254007242061E-01 -2.88951278768193E-02 2.68303383132380E-01 5.62390182391087E-01 1.24466540072998E-01 3.85897292005380E-01 3.85897292005381E-01 9.44579408811386E-02 5.62390182391086E-01 2.68303383132380E-01 1.24466540072998E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.78890E-04 1.77766E-04 (free atoms) 5.60257480481591E-05 8.08018617428399E-22 -3.37193737309392E-05 -1.11921036452160E-04 -3.10613829718555E-21 -1.07647879741557E-04 8.68815283153348E-05 -6.58607371653182E-05 -2.32460689880452E-04 6.42885579085018E-05 -3.33767700990288E-06 7.15578342897607E-05 8.68815283153348E-05 6.58607371653182E-05 -2.32460689880452E-04 6.42885579085018E-05 3.33767700990288E-06 7.15578342897607E-05 -5.38376350963047E-05 2.21465152712801E-21 -1.77925358682815E-06 7.71988551781359E-06 1.20859823374729E-21 4.96050835415302E-05 -2.37264282342642E-05 4.88652720387239E-05 4.97118320709058E-04 -1.52874277996652E-04 -2.21825560410266E-21 -5.78889506718938E-04 -2.37264282342642E-05 -4.88652720387239E-05 4.97118320709058E-04 Reduced forces (fred) -7.11862537475929E-04 -7.11862537475929E-04 1.01868835108940E-03 1.42206745615044E-03 1.42206745615044E-03 3.25212567668712E-03 -1.58707151578094E-03 -6.20759967457001E-04 7.02281717202063E-03 -8.41334978345493E-04 -7.92364438718086E-04 -2.16181749998754E-03 -6.20759967457001E-04 -1.58707151578094E-03 7.02281717202063E-03 -7.92364438718086E-04 -8.41334978345493E-04 -2.16181749998754E-03 6.84060398415651E-04 6.84060398415650E-04 5.37526265166899E-05 -9.80887803409710E-05 -9.80887803409710E-05 -1.49860792676014E-03 6.59944414846394E-04 -5.70089433354937E-05 -1.50183288236692E-02 1.94241889204143E-03 1.94241889204143E-03 1.74886995757393E-02 -5.70089433354938E-05 6.59944414846394E-04 -1.50183288236692E-02 Scale of Primitive Cell (acell) [bohr] 1.46720427057836E+01 1.46720427057836E+01 3.02107731661309E+01 Real space primitive translations (rprimd) [bohr] 1.27059889832086E+01 -7.33602135289178E+00 0.00000000000000E+00 1.27059889832086E+01 7.33602135289178E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107731661309E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63197731595655E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717199172933E+01 1.46717199172933E+01 3.02107731661309E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.58653391824228E-06 0.00000000000000E+00 -7.47989406253912E-08 0.00000000000000E+00 -1.00597062552243E-06 0.00000000000000E+00 -7.47989406253912E-08 0.00000000000000E+00 -2.30511218347220E-06 Total energy (etotal) [Ha]= -6.97162108360381E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.01257E-06 Relative =-7.18996E-08 --- Iteration: (195/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716277328788 -6.972E+01 2.730E-06 3.038E-02 1.050E-02 1.052E-02 ETOT 2 -69.716213002805 6.433E-05 1.020E-07 2.791E-03 8.305E-03 2.219E-03 ETOT 3 -69.716208794203 4.209E-06 5.852E-07 7.436E-04 2.456E-03 9.446E-04 ETOT 4 -69.716207755796 1.038E-06 2.266E-07 2.242E-04 7.879E-04 8.084E-04 ETOT 5 -69.716207754522 1.273E-09 4.697E-08 1.979E-05 2.496E-04 8.052E-04 ETOT 6 -69.716207851281 -9.676E-08 6.023E-08 4.402E-06 6.415E-05 7.570E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 6.415E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95466698E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.57173223E-07 sigma(3 1)= 5.21793031E-08 sigma(3 3)= -2.05173488E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51467736 2 1.90945 1.58107416 3 1.90945 1.51731876 4 1.90945 1.52912966 5 1.90945 1.51731876 6 1.90945 1.52912966 7 1.90945 1.50290704 8 1.90945 1.52626659 9 1.41465 4.63890967 10 1.50737 2.68753913 11 1.41465 4.63890967 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430549250941532 Compensation charge over fine fft grid = 0.430434263217176 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09566 0.00000 0.00014 0.00007 0.00000 -0.00098 -0.00109 -4.09566 33.39876 0.00000 -0.00086 -0.00112 0.00000 0.00628 0.01438 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13581 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13621 0.00000 0.00000 -1.13581 0.00000 0.00000 8.85855 0.00000 0.00000 -0.00098 0.00628 0.00000 -1.13701 -0.00002 0.00000 8.87252 0.00022 -0.00109 0.01438 0.00000 -0.00002 -1.13621 0.00000 0.00022 8.86333 Atom # 11 0.65178 -1.87961 -0.00205 0.00219 0.00098 0.01457 -0.01557 -0.00701 -1.87961 5.49122 0.00553 -0.00594 -0.00268 -0.03963 0.04254 0.01920 -0.00205 0.00553 -0.37255 0.00057 0.00108 1.31036 -0.00298 -0.00581 0.00219 -0.00594 0.00057 -0.37069 0.00022 -0.00298 1.30035 -0.00135 0.00098 -0.00268 0.00108 0.00022 -0.37001 -0.00581 -0.00135 1.29683 0.01457 -0.03963 1.31036 -0.00298 -0.00581 -2.09321 0.01485 0.02983 -0.01557 0.04254 -0.00298 1.30035 -0.00135 0.01485 -2.04177 0.00772 -0.00701 0.01920 -0.00581 -0.00135 1.29683 0.02983 0.00772 -2.02427 Augmentation waves occupancies Rhoij: Atom # 1 1.46740 -0.01098 0.00000 0.10562 -0.04534 0.00000 -0.00043 -0.00043 -0.01098 0.00015 0.00000 0.00467 -0.00063 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27477 0.00000 0.00000 0.00905 0.00000 0.00000 0.10562 0.00467 0.00000 0.84701 0.00648 0.00000 0.00364 0.00006 -0.04534 -0.00063 0.00000 0.00648 1.10996 0.00000 0.00008 0.00793 0.00000 0.00000 0.00905 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00264 0.02953 0.01255 0.01698 0.01046 0.01107 -0.00916 -0.00406 0.02953 0.00249 0.02965 -0.02828 -0.01292 0.00144 -0.00129 -0.00059 0.01255 0.02965 1.84368 -0.04688 -0.00057 0.05433 -0.00637 -0.00974 0.01698 -0.02828 -0.04688 1.82145 0.09464 -0.00626 0.03457 0.00150 0.01046 -0.01292 -0.00057 0.09464 1.76781 -0.00981 0.00151 0.02752 0.01107 0.00144 0.05433 -0.00626 -0.00981 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00637 0.03457 0.00151 -0.00041 0.00113 0.00018 -0.00406 -0.00059 -0.00974 0.00150 0.02752 -0.00052 0.00018 0.00069 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15724937387582E+00 -3.30823446850663E-17 1.22836921364535E-01 8.53305307289230E+00 -1.17575925447042E-16 -5.66070103315642E-01 1.07148246638023E+01 -3.76331227588210E+00 5.78651308442599E-01 1.49299124390167E+01 -3.61031807457421E+00 -6.84829261326436E-01 1.07148246638023E+01 3.76331227588210E+00 5.78651308442599E-01 1.49299124390167E+01 3.61031807457421E+00 -6.84829261326436E-01 1.71508960968342E+01 3.31982171998319E-16 2.11143320093130E-01 2.13768332579008E+01 8.75387060426438E-17 -8.66459931090976E-01 1.05501010795264E+01 2.15904135298645E+00 3.76216372414293E+00 9.80776560033562E+00 -3.41058179721278E-17 2.85001689631330E+00 1.05501010795264E+01 -2.15904135298645E+00 3.76216372414293E+00 Reduced coordinates (xred) 1.63590357716172E-01 1.63590357716172E-01 4.06590454782178E-03 3.35780964542935E-01 3.35780964542935E-01 -1.87369317131186E-02 6.78124644379935E-01 1.65145432528299E-01 1.91533698538220E-02 8.33563616497525E-01 3.41439130231051E-01 -2.26678622125782E-02 1.65145432528299E-01 6.78124644379935E-01 1.91533698538220E-02 3.41439130231051E-01 8.33563616497525E-01 -2.26678622125782E-02 6.74898466583501E-01 6.74898466583501E-01 6.98884810749341E-03 8.41191731598879E-01 8.41191731598879E-01 -2.86798410054037E-02 2.68002992336753E-01 5.62303132856045E-01 1.24527694326107E-01 3.85941698142451E-01 3.85941698142451E-01 9.43356161271784E-02 5.62303132856045E-01 2.68002992336753E-01 1.24527694326107E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.57025E-04 2.51085E-04 (free atoms) 6.83818248364446E-05 3.52239102410492E-22 2.49608756051824E-05 3.43889609874547E-05 -1.12457242198492E-24 -5.62115909276526E-05 -5.03945181632739E-05 -4.37029185932408E-04 -3.59053292524475E-04 2.25400174841455E-05 1.44787783874083E-05 8.34437195945750E-05 -5.03945181632739E-05 4.37029185932408E-04 -3.59053292524475E-04 2.25400174841455E-05 -1.44787783874083E-05 8.34437195945750E-05 1.21809593242242E-04 5.74110898991792E-22 1.09524161059354E-04 2.06996814331323E-04 9.08215853508905E-21 6.24798758124381E-05 -1.07632964527609E-04 -7.57024723734872E-04 1.73433216153512E-05 -1.60602262983991E-04 9.71836585182333E-21 3.75779181079775E-04 -1.07632964527609E-04 7.57024723734872E-04 1.73433216153512E-05 Reduced forces (fred) -8.68878528216860E-04 -8.68878528216860E-04 -7.54104548653593E-04 -4.36955724436327E-04 -4.36955724436327E-04 1.69823435187494E-03 -2.56580176158529E-03 3.84645535270053E-03 1.08475249580403E-02 -1.80180695528605E-04 -3.92618795109409E-04 -2.52095677644334E-03 3.84645535270053E-03 -2.56580176158529E-03 1.08475249580403E-02 -3.92618795109409E-04 -1.80180695528605E-04 -2.52095677644334E-03 -1.54774664689274E-03 -1.54774664689274E-03 -3.30888504669202E-03 -2.63015922450089E-03 -2.63015922450089E-03 -1.88760840343633E-03 -4.18606174162221E-03 6.92129064287037E-03 -5.23967104590798E-04 2.04065712232143E-03 2.04065712232143E-03 -1.13528385071053E-02 6.92129064287037E-03 -4.18606174162221E-03 -5.23967104590798E-04 Scale of Primitive Cell (acell) [bohr] 1.46723773164146E+01 1.46723773164146E+01 3.02114621530754E+01 Real space primitive translations (rprimd) [bohr] 1.27062787560151E+01 -7.33618865820732E+00 0.00000000000000E+00 1.27062787560151E+01 7.33618865820732E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02114621530754E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63236265339736E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46720545205629E+01 1.46720545205629E+01 3.02114621530754E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.95466698184564E-06 0.00000000000000E+00 5.21793031040505E-08 0.00000000000000E+00 -3.57173222683861E-07 0.00000000000000E+00 5.21793031040505E-08 0.00000000000000E+00 -2.05173487958171E-06 Total energy (etotal) [Ha]= -6.97162078512809E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.98476E-06 Relative = 4.28130E-08 --- Iteration: (196/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716241727370 -6.972E+01 5.957E-03 1.238E-02 6.386E-03 6.278E-03 ETOT 2 -69.716213647691 2.808E-05 3.850E-04 1.583E-03 5.187E-03 1.091E-03 ETOT 3 -69.716211071718 2.576E-06 5.591E-05 2.201E-04 1.726E-03 7.168E-04 ETOT 4 -69.716210846401 2.253E-07 6.558E-07 9.279E-05 4.228E-04 4.536E-04 ETOT 5 -69.716210774776 7.163E-08 3.477E-05 6.880E-06 1.956E-04 3.780E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.956E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.71185411E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.27071200E-06 sigma(3 1)= -1.11199247E-08 sigma(3 3)= 1.37086241E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51392104 2 1.90945 1.58108505 3 1.90945 1.51760343 4 1.90945 1.53038022 5 1.90945 1.51760343 6 1.90945 1.53038022 7 1.90945 1.50494728 8 1.90945 1.52810842 9 1.41465 4.64065574 10 1.50737 2.68851364 11 1.41465 4.64065574 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430772985007766 Compensation charge over fine fft grid = 0.430846955608239 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09589 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09589 33.40160 0.00000 -0.00085 -0.00111 0.00000 0.00623 0.01424 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13587 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13707 -0.00002 0.00006 -0.00111 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13627 0.00000 0.00000 -1.13587 0.00000 0.00000 8.85932 0.00000 0.00000 -0.00097 0.00623 0.00000 -1.13707 -0.00002 0.00000 8.87332 0.00023 -0.00107 0.01424 0.00000 -0.00002 -1.13627 0.00000 0.00023 8.86412 Atom # 11 0.65180 -1.87969 -0.00205 0.00218 0.00099 0.01459 -0.01555 -0.00707 -1.87969 5.49149 0.00554 -0.00593 -0.00270 -0.03968 0.04248 0.01935 -0.00205 0.00554 -0.37261 0.00057 0.00109 1.31067 -0.00297 -0.00584 0.00218 -0.00593 0.00057 -0.37074 0.00022 -0.00297 1.30064 -0.00134 0.00099 -0.00270 0.00109 0.00022 -0.37006 -0.00584 -0.00134 1.29712 0.01459 -0.03968 1.31067 -0.00297 -0.00584 -2.09482 0.01477 0.02997 -0.01555 0.04248 -0.00297 1.30064 -0.00134 0.01477 -2.04331 0.00769 -0.00707 0.01935 -0.00584 -0.00134 1.29712 0.02997 0.00769 -2.02580 Augmentation waves occupancies Rhoij: Atom # 1 1.46732 -0.01096 0.00000 0.10572 -0.04460 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00473 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27503 0.00000 0.00000 0.00906 0.00000 0.00000 0.10572 0.00473 0.00000 0.84721 0.00643 0.00000 0.00364 0.00006 -0.04460 -0.00051 0.00000 0.00643 1.11064 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00271 0.02956 0.01284 0.01683 0.01052 0.01109 -0.00916 -0.00409 0.02956 0.00249 0.02968 -0.02824 -0.01301 0.00144 -0.00129 -0.00059 0.01284 0.02968 1.84448 -0.04714 -0.00082 0.05437 -0.00634 -0.00980 0.01683 -0.02824 -0.04714 1.82129 0.09488 -0.00623 0.03456 0.00152 0.01052 -0.01301 -0.00082 0.09488 1.76857 -0.00987 0.00153 0.02756 0.01109 0.00144 0.05437 -0.00623 -0.00987 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00634 0.03456 0.00153 -0.00041 0.00113 0.00018 -0.00409 -0.00059 -0.00980 0.00152 0.02756 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15523565881993E+00 3.05641757664659E-15 1.21787819412923E-01 8.53082368104078E+00 6.23574343778267E-17 -5.63352919266055E-01 1.07132713367114E+01 -3.76401693178029E+00 5.77647985629299E-01 1.49291452862361E+01 -3.60904075421842E+00 -6.83178766108323E-01 1.07132713367114E+01 3.76401693178029E+00 5.77647985629300E-01 1.49291452862361E+01 3.60904075421842E+00 -6.83178766108323E-01 1.71527776409876E+01 2.91921459976481E-15 2.12589494888007E-01 2.13778331854488E+01 1.36447479088870E-14 -8.70680639181534E-01 1.05526307905789E+01 2.15809481834432E+00 3.76090626984972E+00 9.80662563119803E+00 -6.09206731565455E-15 2.85220239524905E+00 1.05526307905789E+01 -2.15809481834431E+00 3.76090626984971E+00 Reduced coordinates (xred) 1.63513669865396E-01 1.63513669865397E-01 4.03124219589064E-03 3.35698478159902E-01 3.35698478159902E-01 -1.86472840245510E-02 6.78122134172433E-01 1.65038859024728E-01 1.91204583944868E-02 8.33459386018614E-01 3.41501330601444E-01 -2.26135838752044E-02 1.65038859024728E-01 6.78122134172434E-01 1.91204583944868E-02 3.41501330601443E-01 8.33459386018613E-01 -2.26135838752044E-02 6.74983045669071E-01 6.74983045669071E-01 7.03682639468191E-03 8.41244214513625E-01 8.41244214513627E-01 -2.88199965212711E-02 2.68171236591395E-01 5.62346947685150E-01 1.24488016313059E-01 3.85902865111781E-01 3.85902865111780E-01 9.44094302892845E-02 5.62346947685148E-01 2.68171236591396E-01 1.24488016313059E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.77972E-04 1.61798E-04 (free atoms) 5.61684444870556E-05 3.63018766081963E-21 -1.88708637682756E-06 -8.23579809917903E-05 9.99037814916545E-21 -7.15624227057008E-05 -2.72743174958615E-06 -2.89776971331388E-04 -2.89140018712786E-04 4.47415868979466E-05 3.74930958304710E-06 7.65879041692657E-05 -2.72743174958615E-06 2.89776971331388E-04 -2.89140018712786E-04 4.47415868979466E-05 -3.74930958304709E-06 7.65879041692657E-05 1.23570904091665E-05 4.14507869558767E-21 5.17589866773279E-05 9.03104354409273E-05 8.00521901601834E-21 6.14833041855587E-05 2.66930344542527E-05 -3.77972248638393E-04 2.58018678813583E-04 -2.13892368550585E-04 5.28907156354243E-21 -1.30725910320484E-04 2.66930344542527E-05 3.77972248638393E-04 2.58018678813583E-04 Reduced forces (fred) -7.13680769397413E-04 -7.13680769397413E-04 5.70107484764721E-05 1.04644712484043E-03 1.04644712484042E-03 2.16197166772005E-03 -2.09117037046202E-03 2.16048030444006E-03 8.73520633911254E-03 -5.40984985630367E-04 -5.95995411565660E-04 -2.31379644013674E-03 2.16048030444006E-03 -2.09117037046202E-03 8.73520633911254E-03 -5.95995411565660E-04 -5.40984985630367E-04 -2.31379644013674E-03 -1.57010183765365E-04 -1.57010183765365E-04 -1.56369025132751E-03 -1.14749165013729E-03 -1.14749165013729E-03 -1.85747151453556E-03 -3.11199626889785E-03 2.43366858719561E-03 -7.79499983715739E-03 2.71773362337987E-03 2.71773362337987E-03 3.94935922602973E-03 2.43366858719561E-03 -3.11199626889785E-03 -7.79499983715739E-03 Scale of Primitive Cell (acell) [bohr] 1.46721482227099E+01 1.46721482227099E+01 3.02109904329417E+01 Real space primitive translations (rprimd) [bohr] 1.27060803608668E+01 -7.33607411135494E+00 0.00000000000000E+00 1.27060803608668E+01 7.33607411135494E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02109904329417E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63209882730052E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718254318983E+01 1.46718254318983E+01 3.02109904329417E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.71185411369511E-06 0.00000000000000E+00 -1.11199246985494E-08 0.00000000000000E+00 3.27071200227618E-06 0.00000000000000E+00 -1.11199246985494E-08 0.00000000000000E+00 1.37086240929831E-06 Total energy (etotal) [Ha]= -6.97162107747764E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.92350E-06 Relative =-4.19342E-08 --- Iteration: (197/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716277266323 -6.972E+01 2.252E-06 2.838E-02 9.789E-03 9.815E-03 ETOT 2 -69.716213091854 6.417E-05 2.374E-07 3.118E-03 8.064E-03 1.752E-03 ETOT 3 -69.716208177883 4.914E-06 4.798E-07 5.100E-04 2.487E-03 1.415E-03 ETOT 4 -69.716207637206 5.407E-07 7.534E-08 1.884E-04 6.193E-04 1.014E-03 ETOT 5 -69.716207544448 9.276E-08 5.903E-08 1.375E-05 2.879E-04 9.599E-04 ETOT 6 -69.716207604765 -6.032E-08 4.022E-08 7.606E-06 9.408E-05 9.965E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 9.408E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.37048457E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.56242248E-06 sigma(3 1)= -1.38145173E-07 sigma(3 3)= 9.48864508E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51473746 2 1.90945 1.58251878 3 1.90945 1.51786177 4 1.90945 1.53045268 5 1.90945 1.51786177 6 1.90945 1.53045268 7 1.90945 1.50455109 8 1.90945 1.52819965 9 1.41465 4.64052349 10 1.50737 2.69052032 11 1.41465 4.64052349 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431283974222306 Compensation charge over fine fft grid = 0.431151471801463 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09583 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00105 -4.09583 33.40083 0.00000 -0.00085 -0.00109 0.00000 0.00623 0.01405 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13586 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13706 -0.00002 0.00006 -0.00109 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13626 0.00000 0.00000 -1.13586 0.00000 0.00000 8.85913 0.00000 0.00000 -0.00097 0.00623 0.00000 -1.13706 -0.00002 0.00000 8.87313 0.00023 -0.00105 0.01405 0.00000 -0.00002 -1.13626 0.00000 0.00023 8.86393 Atom # 11 0.65178 -1.87962 -0.00205 0.00218 0.00100 0.01461 -0.01552 -0.00715 -1.87962 5.49128 0.00555 -0.00592 -0.00273 -0.03973 0.04240 0.01959 -0.00205 0.00555 -0.37259 0.00057 0.00110 1.31058 -0.00294 -0.00588 0.00218 -0.00592 0.00057 -0.37072 0.00021 -0.00294 1.30053 -0.00133 0.00100 -0.00273 0.00110 0.00021 -0.37004 -0.00588 -0.00133 1.29702 0.01461 -0.03973 1.31058 -0.00294 -0.00588 -2.09429 0.01462 0.03019 -0.01552 0.04240 -0.00294 1.30053 -0.00133 0.01462 -2.04270 0.00763 -0.00715 0.01959 -0.00588 -0.00133 1.29702 0.03019 0.00763 -2.02521 Augmentation waves occupancies Rhoij: Atom # 1 1.46702 -0.01096 0.00000 0.10557 -0.04385 0.00000 -0.00043 -0.00041 -0.01096 0.00015 0.00000 0.00477 -0.00039 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27540 0.00000 0.00000 0.00907 0.00000 0.00000 0.10557 0.00477 0.00000 0.84728 0.00640 0.00000 0.00363 0.00006 -0.04385 -0.00039 0.00000 0.00640 1.11157 0.00000 0.00008 0.00794 0.00000 0.00000 0.00907 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00041 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00286 0.02964 0.01329 0.01662 0.01059 0.01113 -0.00914 -0.00415 0.02964 0.00249 0.02969 -0.02815 -0.01319 0.00145 -0.00128 -0.00060 0.01329 0.02969 1.84563 -0.04759 -0.00120 0.05442 -0.00630 -0.00988 0.01662 -0.02815 -0.04759 1.82085 0.09519 -0.00619 0.03455 0.00154 0.01059 -0.01319 -0.00120 0.09519 1.76956 -0.00995 0.00155 0.02763 0.01113 0.00145 0.05442 -0.00619 -0.00995 0.00203 -0.00040 -0.00052 -0.00914 -0.00128 -0.00630 0.03455 0.00155 -0.00040 0.00113 0.00018 -0.00415 -0.00060 -0.00988 0.00154 0.02763 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15194366650848E+00 5.50270668534304E-17 1.20382865254174E-01 8.52733853151052E+00 1.19378208396459E-16 -5.59207872207869E-01 1.07109916099100E+01 -3.76518812855852E+00 5.76260324176183E-01 1.49278414099103E+01 -3.60710023298436E+00 -6.80901582901889E-01 1.07109916099100E+01 3.76518812855852E+00 5.76260324176183E-01 1.49278414099103E+01 3.60710023298436E+00 -6.80901582901889E-01 1.71554509730963E+01 5.14392381877487E-17 2.15180752740551E-01 2.13791091232099E+01 -9.92864209845628E-18 -8.76928916556501E-01 1.05568249374373E+01 2.15651166839818E+00 3.75887301687415E+00 9.80509193599205E+00 1.98007419207020E-16 2.85519343916144E+00 1.05568249374373E+01 -2.15651166839818E+00 3.75887301687415E+00 Reduced coordinates (xred) 1.63387971955762E-01 1.63387971955762E-01 3.98483125987636E-03 3.35569232329054E-01 3.35569232329054E-01 -1.85105164695821E-02 6.78128211365775E-01 1.64873205486326E-01 1.90749750702094E-02 8.33295433362906E-01 3.41590321141347E-01 -2.25387384385476E-02 1.64873205486326E-01 6.78128211365775E-01 1.90749750702094E-02 3.41590321141347E-01 8.33295433362906E-01 -2.25387384385476E-02 6.75104136188304E-01 6.75104136188304E-01 7.12276608663410E-03 8.41314228330959E-01 8.41314228330959E-01 -2.90275011481561E-02 2.68450502360445E-01 5.62417329847112E-01 1.24423643414041E-01 3.85851595045543E-01 3.85851595045543E-01 9.45106601786083E-02 5.62417329847112E-01 2.68450502360445E-01 1.24423643414041E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.96463E-04 2.82308E-04 (free atoms) 5.19735751450199E-05 5.38881366762434E-21 -5.18921917647920E-05 -2.27364699209105E-04 4.54834743102769E-21 -1.19416001157848E-04 9.48660934985645E-05 8.71942180245772E-05 -1.63409133195848E-04 9.70877718086753E-05 -1.18824754491443E-05 7.36374259918968E-05 9.48660934985645E-05 -8.71942180245772E-05 -1.63409133195848E-04 9.70877718086753E-05 1.18824754491443E-05 7.36374259918968E-05 -1.56695528736358E-04 1.49084751663244E-20 -4.76278322651855E-05 -9.79981025162915E-05 1.12430387296212E-20 6.74877162140232E-05 1.46899576350150E-04 4.59684849918884E-04 6.63727242567923E-04 -2.47622127998046E-04 1.50811858843685E-20 -9.96462761754140E-04 1.46899576350150E-04 -4.59684849918884E-04 6.63727242567923E-04 Reduced forces (fred) -6.60364877432944E-04 -6.60364877432944E-04 1.56767760579115E-03 2.88884613588460E-03 2.88884613588460E-03 3.60759074576812E-03 -5.65699645424378E-04 -1.84499602178429E-03 4.93663555114440E-03 -1.32074466082646E-03 -1.14640732368799E-03 -2.22460720485358E-03 -1.84499602178429E-03 -5.65699645424378E-04 4.93663555114440E-03 -1.14640732368799E-03 -1.32074466082646E-03 -2.22460720485358E-03 1.99093911356972E-03 1.99093911356972E-03 1.43885011434741E-03 1.24514245510842E-03 1.24514245510842E-03 -2.03882275495820E-03 1.50572885990496E-03 -5.23867663041113E-03 -2.00513853653260E-02 3.14623259509949E-03 3.14623259509949E-03 3.01034183271220E-02 -5.23867663041113E-03 1.50572885990496E-03 -2.00513853653260E-02 Scale of Primitive Cell (acell) [bohr] 1.46718028482040E+01 1.46718028482040E+01 3.02102792824178E+01 Real space primitive translations (rprimd) [bohr] 1.27057812665446E+01 -7.33590142410198E+00 0.00000000000000E+00 1.27057812665446E+01 7.33590142410198E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02102792824178E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63170110689883E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46714800649906E+01 1.46714800649906E+01 3.02102792824178E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.37048457457105E-06 0.00000000000000E+00 -1.38145172649703E-07 0.00000000000000E+00 2.56242247700961E-06 0.00000000000000E+00 -1.38145172649703E-07 0.00000000000000E+00 9.48864507690510E-07 Total energy (etotal) [Ha]= -6.97162076047651E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 3.17001E-06 Relative = 4.54702E-08 --- Iteration: (198/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716236071591 -6.972E+01 8.294E-07 1.073E-02 6.225E-03 6.078E-03 ETOT 2 -69.716213088534 2.298E-05 2.057E-08 1.226E-03 4.831E-03 1.247E-03 ETOT 3 -69.716211149634 1.939E-06 2.046E-07 2.615E-04 1.395E-03 1.163E-03 ETOT 4 -69.716210757977 3.917E-07 5.928E-08 9.394E-05 5.069E-04 7.615E-04 ETOT 5 -69.716210730047 2.793E-08 5.428E-09 8.750E-06 1.681E-04 5.934E-04 ETOT 6 -69.716210755110 -2.506E-08 2.966E-09 1.919E-06 3.957E-05 5.604E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 3.957E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.18016879E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.25164014E-07 sigma(3 1)= -7.34439729E-08 sigma(3 3)= -1.87074509E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51377270 2 1.90945 1.58092492 3 1.90945 1.51743849 4 1.90945 1.53039752 5 1.90945 1.51743849 6 1.90945 1.53039752 7 1.90945 1.50452070 8 1.90945 1.52797296 9 1.41465 4.63926122 10 1.50737 2.68925641 11 1.41465 4.63926122 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.431068114159638 Compensation charge over fine fft grid = 0.430989192951382 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44956 -4.09559 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09559 33.39792 0.00000 -0.00086 -0.00110 0.00000 0.00625 0.01419 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13580 0.00000 0.00000 0.00014 -0.00086 0.00000 0.12782 0.00000 0.00000 -1.13701 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13620 0.00000 0.00000 -1.13580 0.00000 0.00000 8.85835 0.00000 0.00000 -0.00097 0.00625 0.00000 -1.13701 -0.00002 0.00000 8.87234 0.00023 -0.00107 0.01419 0.00000 -0.00002 -1.13620 0.00000 0.00023 8.86315 Atom # 11 0.65176 -1.87957 -0.00205 0.00218 0.00100 0.01459 -0.01553 -0.00710 -1.87957 5.49110 0.00554 -0.00593 -0.00271 -0.03968 0.04245 0.01945 -0.00205 0.00554 -0.37255 0.00057 0.00109 1.31035 -0.00295 -0.00586 0.00218 -0.00593 0.00057 -0.37068 0.00022 -0.00295 1.30032 -0.00134 0.00100 -0.00271 0.00109 0.00022 -0.37000 -0.00586 -0.00134 1.29680 0.01459 -0.03968 1.31035 -0.00295 -0.00586 -2.09314 0.01469 0.03006 -0.01553 0.04245 -0.00295 1.30032 -0.00134 0.01469 -2.04160 0.00766 -0.00710 0.01945 -0.00586 -0.00134 1.29680 0.03006 0.00766 -2.02410 Augmentation waves occupancies Rhoij: Atom # 1 1.46710 -0.01097 0.00000 0.10547 -0.04456 0.00000 -0.00043 -0.00042 -0.01097 0.00015 0.00000 0.00471 -0.00051 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27515 0.00000 0.00000 0.00906 0.00000 0.00000 0.10547 0.00471 0.00000 0.84712 0.00643 0.00000 0.00364 0.00006 -0.04456 -0.00051 0.00000 0.00643 1.11091 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00364 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00276 0.02960 0.01300 0.01674 0.01052 0.01110 -0.00915 -0.00412 0.02960 0.00249 0.02967 -0.02820 -0.01309 0.00144 -0.00129 -0.00060 0.01300 0.02967 1.84493 -0.04729 -0.00095 0.05439 -0.00632 -0.00983 0.01674 -0.02820 -0.04729 1.82119 0.09497 -0.00621 0.03456 0.00152 0.01052 -0.01309 -0.00095 0.09497 1.76895 -0.00990 0.00154 0.02759 0.01110 0.00144 0.05439 -0.00621 -0.00990 0.00203 -0.00041 -0.00052 -0.00915 -0.00129 -0.00632 0.03456 0.00154 -0.00041 0.00113 0.00018 -0.00412 -0.00060 -0.00983 0.00152 0.02759 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15401308227772E+00 4.83701414090203E-17 1.21074453201825E-01 8.52955739355690E+00 -6.88828326351606E-17 -5.61897796392961E-01 1.07124147928001E+01 -3.76446626085313E+00 5.77382054875566E-01 1.49286155151260E+01 -3.60827308394167E+00 -6.82241348132943E-01 1.07124147928001E+01 3.76446626085312E+00 5.77382054875566E-01 1.49286155151260E+01 3.60827308394167E+00 -6.82241348132943E-01 1.71538212979405E+01 4.07832946590661E-16 2.13618342766921E-01 2.13783537407032E+01 2.94181416242625E-16 -8.73009317453137E-01 1.05541830923042E+01 2.15748970295970E+00 3.75997980353041E+00 9.80591871288184E+00 -1.87833562760021E-16 2.85318214045129E+00 1.05541830923042E+01 -2.15748970295970E+00 3.75997980353041E+00 Reduced coordinates (xred) 1.63467152318397E-01 1.63467152318397E-01 4.00766843058776E-03 3.35651917806805E-01 3.35651917806805E-01 -1.85992998545044E-02 6.78125658443917E-01 1.64976135386897E-01 1.91118421146652E-02 8.33394335468550E-01 3.41536131999213E-01 -2.25827748186999E-02 1.64976135386897E-01 6.78125658443917E-01 1.91118421146652E-02 3.41536131999213E-01 8.33394335468550E-01 -2.25827748186999E-02 6.75030690422251E-01 6.75030690422251E-01 7.07095069076524E-03 8.41272893953410E-01 8.41272893953410E-01 -2.88973585148777E-02 2.68276177352254E-01 5.62372268367105E-01 1.24458562147191E-01 3.85878805894744E-01 3.85878805894744E-01 9.44427803604661E-02 5.62372268367105E-01 2.68276177352254E-01 1.24458562147191E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.60369E-04 1.97368E-04 (free atoms) 5.45047724807181E-05 7.98908256073126E-22 -2.29742391237285E-05 -1.21952391447172E-04 -6.84179941299893E-21 -1.21791428949137E-04 7.98008848842090E-05 -1.27443486307346E-04 -3.27704050548279E-04 6.77527488562185E-05 -7.87689525158482E-07 7.69483278285357E-05 7.98008848842090E-05 1.27443486307346E-04 -3.27704050548279E-04 6.77527488562185E-05 7.87689525158484E-07 7.69483278285357E-05 -5.15132010755239E-05 -4.05368531632143E-21 9.28747677005185E-06 1.93282232760291E-05 6.50616263946220E-22 6.68285773317563E-05 -7.78702937878708E-06 4.07373893534585E-06 5.60368965684969E-04 -1.79900611957332E-04 4.19774442136794E-21 -5.50576871959394E-04 -7.78702937878708E-06 -4.07373893534585E-06 5.60368965684969E-04 Reduced forces (fred) -6.92535273051284E-04 -6.92535273051284E-04 6.94067757303327E-04 1.54952179169269E-03 1.54952179169269E-03 3.67940385290882E-03 -1.94887233237014E-03 -7.90208258875340E-05 9.90016749622598E-03 -8.66641978218580E-04 -8.55084993331128E-04 -2.32466255080597E-03 -7.90208258875340E-05 -1.94887233237014E-03 9.90016749622598E-03 -8.55084993331128E-04 -8.66641978218580E-04 -2.32466255080597E-03 6.54524496643007E-04 6.54524496643007E-04 -2.80581138643189E-04 -2.45583565894093E-04 -2.45583565894093E-04 -2.01893784349610E-03 1.28826616870701E-04 6.90566976227033E-05 -1.69291365507573E-02 2.28580936592366E-03 2.28580936592366E-03 1.66333105826018E-02 6.90566976227032E-05 1.28826616870701E-04 -1.69291365507573E-02 Scale of Primitive Cell (acell) [bohr] 1.46720052994567E+01 1.46720052994567E+01 3.02106961438594E+01 Real space primitive translations (rprimd) [bohr] 1.27059565893295E+01 -7.33600264972833E+00 0.00000000000000E+00 1.27059565893295E+01 7.33600264972833E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02106961438594E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63193423994082E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46716825117894E+01 1.46716825117894E+01 3.02106961438594E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.18016878685692E-06 0.00000000000000E+00 -7.34439728805940E-08 0.00000000000000E+00 -4.25164014068233E-07 0.00000000000000E+00 -7.34439728805940E-08 0.00000000000000E+00 -1.87074509194620E-06 Total energy (etotal) [Ha]= -6.97162107551096E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.15034E-06 Relative =-4.51881E-08 --- Iteration: (199/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716246941361 -6.972E+01 1.726E-06 1.603E-02 8.039E-03 8.046E-03 ETOT 2 -69.716211256709 3.568E-05 7.480E-08 1.315E-03 6.378E-03 1.668E-03 ETOT 3 -69.716209070597 2.186E-06 2.679E-07 3.606E-04 1.891E-03 9.138E-04 ETOT 4 -69.716208588259 4.823E-07 1.076E-07 1.016E-04 5.247E-04 6.296E-04 ETOT 5 -69.716208598475 -1.022E-08 2.592E-08 9.676E-06 1.627E-04 6.094E-04 ETOT 6 -69.716208632442 -3.397E-08 4.046E-08 2.052E-06 4.688E-05 5.687E-04 At SCF step 6, forces are converged : for the second time, max diff in force= 4.688E-05 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.78944840E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.55728075E-07 sigma(3 1)= -9.83008732E-10 sigma(3 3)= -1.45766436E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51539230 2 1.90945 1.58093779 3 1.90945 1.51773606 4 1.90945 1.52955621 5 1.90945 1.51773606 6 1.90945 1.52955621 7 1.90945 1.50449068 8 1.90945 1.52712655 9 1.41465 4.63969300 10 1.50737 2.68825466 11 1.41465 4.63969300 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430808544159511 Compensation charge over fine fft grid = 0.430719730734279 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44957 -4.09567 0.00000 0.00014 0.00007 0.00000 -0.00097 -0.00108 -4.09567 33.39896 0.00000 -0.00085 -0.00112 0.00000 0.00621 0.01436 0.00000 0.00000 0.12774 0.00000 0.00000 -1.13582 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12782 0.00000 0.00000 -1.13702 -0.00002 0.00007 -0.00112 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13622 0.00000 0.00000 -1.13582 0.00000 0.00000 8.85860 0.00000 0.00000 -0.00097 0.00621 0.00000 -1.13702 -0.00002 0.00000 8.87258 0.00022 -0.00108 0.01436 0.00000 -0.00002 -1.13622 0.00000 0.00022 8.86339 Atom # 11 0.65179 -1.87965 -0.00205 0.00219 0.00099 0.01457 -0.01557 -0.00703 -1.87965 5.49137 0.00553 -0.00594 -0.00269 -0.03963 0.04255 0.01926 -0.00205 0.00553 -0.37259 0.00057 0.00109 1.31055 -0.00297 -0.00583 0.00219 -0.00594 0.00057 -0.37072 0.00022 -0.00297 1.30052 -0.00135 0.00099 -0.00269 0.00109 0.00022 -0.37004 -0.00583 -0.00135 1.29701 0.01457 -0.03963 1.31055 -0.00297 -0.00583 -2.09419 0.01478 0.02990 -0.01557 0.04255 -0.00297 1.30052 -0.00135 0.01478 -2.04270 0.00772 -0.00703 0.01926 -0.00583 -0.00135 1.29701 0.02990 0.00772 -2.02520 Augmentation waves occupancies Rhoij: Atom # 1 1.46736 -0.01097 0.00000 0.10564 -0.04514 0.00000 -0.00043 -0.00043 -0.01097 0.00015 0.00000 0.00470 -0.00060 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27492 0.00000 0.00000 0.00906 0.00000 0.00000 0.10564 0.00470 0.00000 0.84709 0.00643 0.00000 0.00363 0.00006 -0.04514 -0.00060 0.00000 0.00643 1.11017 0.00000 0.00008 0.00793 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00043 -0.00000 0.00000 0.00006 0.00793 0.00000 0.00000 0.00006 Atom # 11 2.00269 0.02956 0.01264 0.01686 0.01047 0.01107 -0.00917 -0.00407 0.02956 0.00249 0.02964 -0.02827 -0.01295 0.00144 -0.00129 -0.00059 0.01264 0.02964 1.84410 -0.04690 -0.00067 0.05436 -0.00634 -0.00977 0.01686 -0.02827 -0.04690 1.82173 0.09470 -0.00623 0.03458 0.00150 0.01047 -0.01295 -0.00067 0.09470 1.76822 -0.00984 0.00151 0.02754 0.01107 0.00144 0.05436 -0.00623 -0.00984 0.00203 -0.00041 -0.00052 -0.00917 -0.00129 -0.00634 0.03458 0.00151 -0.00041 0.00113 0.00018 -0.00407 -0.00059 -0.00977 0.00150 0.02754 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15672699752029E+00 -9.68737200689085E-17 1.21224685035687E-01 8.53262806518573E+00 2.00869713517539E-16 -5.65441420839968E-01 1.07140944333920E+01 -3.76351807265372E+00 5.79914607916983E-01 1.49293874588585E+01 -3.60958025767528E+00 -6.83521194999608E-01 1.07140944333920E+01 3.76351807265372E+00 5.79914607916983E-01 1.49293874588585E+01 3.60958025767528E+00 -6.83521194999608E-01 1.71525498624358E+01 -8.59847986941668E-17 2.10514225725746E-01 2.13784505250744E+01 4.23850732999892E-16 -8.69383361571143E-01 1.05501189978825E+01 2.15872097906120E+00 3.76138870337858E+00 9.80621917831282E+00 3.68338713708067E-18 2.85084497674504E+00 1.05501189978825E+01 -2.15872097906120E+00 3.76138870337858E+00 Reduced coordinates (xred) 1.63571882898515E-01 1.63571882898515E-01 4.01259054273473E-03 3.35768511987376E-01 3.35768511987376E-01 -1.87163604266327E-02 6.78118562752867E-01 1.65104771888976E-01 1.91954293025086E-02 8.33503276199041E-01 3.41473102391016E-01 -2.26248530322579E-02 1.65104771888976E-01 6.78118562752867E-01 1.91954293025086E-02 3.41473102391016E-01 8.33503276199041E-01 -2.26248530322579E-02 6.74972130520725E-01 6.74972130520725E-01 6.96811372213162E-03 8.41266074949175E-01 8.41266074949175E-01 -2.87769727232068E-02 2.68028942566949E-01 5.62289156416464E-01 1.24503625101463E-01 3.85885754842461E-01 3.85885754842461E-01 9.43642261402649E-02 5.62289156416464E-01 2.68028942566949E-01 1.24503625101463E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.68686E-04 2.31302E-04 (free atoms) 5.61506443606034E-05 1.08282253612270E-20 1.94791285848061E-05 -3.03296423528218E-05 1.10428381831041E-20 -7.99686086050606E-05 -3.86300597269674E-06 -4.19833226291030E-04 -4.76835885019111E-04 3.57138516094373E-05 1.49882987386734E-05 9.14700704757755E-05 -3.86300597269676E-06 4.19833226291030E-04 -4.76835885019111E-04 3.57138516094373E-05 -1.49882987386734E-05 9.14700704757755E-05 6.36908154909693E-05 9.69428699624227E-21 1.00014536997101E-04 1.52309181825853E-04 1.18982398788991E-20 9.20071906911383E-05 -4.25699749553531E-05 -5.68686417611875E-04 3.01313848784046E-04 -2.20382740687378E-04 2.21033624157815E-20 3.65716838505949E-05 -4.25699749553531E-05 5.68686417611875E-04 3.01313848784046E-04 Reduced forces (fred) -7.13456662618144E-04 -7.13456662618144E-04 -5.88485469004124E-04 3.85371987407299E-04 3.85371987407299E-04 2.41593785551906E-03 -3.03085276228342E-03 3.12902037479573E-03 1.44057260165297E-02 -3.43828792423692E-04 -5.63739969027115E-04 -2.76340941482178E-03 3.12902037479573E-03 -3.03085276228342E-03 1.44057260165297E-02 -5.63739969027115E-04 -3.43828792423692E-04 -2.76340941482178E-03 -8.09262959972321E-04 -8.09262959972321E-04 -3.02154695759226E-03 -1.93525830004216E-03 -1.93525830004216E-03 -2.77963639543198E-03 -3.63103868262560E-03 4.71283685627911E-03 -9.10301612554824E-03 2.80020891051031E-03 2.80020891051031E-03 -1.10486998581010E-03 4.71283685627911E-03 -3.63103868262560E-03 -9.10301612554824E-03 Scale of Primitive Cell (acell) [bohr] 1.46721906493630E+01 1.46721906493630E+01 3.02110777924198E+01 Real space primitive translations (rprimd) [bohr] 1.27061171023484E+01 -7.33609532468151E+00 0.00000000000000E+00 1.27061171023484E+01 7.33609532468151E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02110777924198E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63214768554350E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46718678576180E+01 1.46718678576180E+01 3.02110777924198E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.78944840120711E-06 0.00000000000000E+00 -9.83008731526299E-10 0.00000000000000E+00 3.55728075178427E-07 0.00000000000000E+00 -9.83008731526299E-10 0.00000000000000E+00 -1.45766435719683E-06 Total energy (etotal) [Ha]= -6.97162086324419E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 2.12267E-06 Relative = 3.04473E-08 --- Iteration: (200/200) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -69.716234149117 -6.972E+01 6.468E-06 9.739E-03 5.791E-03 5.749E-03 ETOT 2 -69.716212700203 2.145E-05 2.089E-06 1.531E-03 4.739E-03 1.010E-03 ETOT 3 -69.716210178266 2.522E-06 2.699E-07 1.756E-04 1.553E-03 8.886E-04 ETOT 4 -69.716210068743 1.095E-07 2.566E-08 8.956E-05 3.992E-04 6.647E-04 ETOT 5 -69.716209990586 7.816E-08 2.508E-07 6.630E-06 1.761E-04 4.886E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.761E-04 < toldff= 5.000E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.15149577E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.63699132E-06 sigma(3 1)= -4.16442600E-08 sigma(3 3)= 7.63799693E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90945 1.51409391 2 1.90945 1.58110491 3 1.90945 1.51790501 4 1.90945 1.53026246 5 1.90945 1.51790501 6 1.90945 1.53026246 7 1.90945 1.50468782 8 1.90945 1.52716955 9 1.41465 4.63981627 10 1.50737 2.68914920 11 1.41465 4.63981627 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.430981431943007 Compensation charge over fine fft grid = 0.431077269865179 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.44958 -4.09581 0.00000 0.00014 0.00006 0.00000 -0.00097 -0.00107 -4.09581 33.40062 0.00000 -0.00085 -0.00110 0.00000 0.00620 0.01423 0.00000 0.00000 0.12775 0.00000 0.00000 -1.13585 0.00000 0.00000 0.00014 -0.00085 0.00000 0.12783 0.00000 0.00000 -1.13705 -0.00002 0.00006 -0.00110 0.00000 0.00000 0.12777 0.00000 -0.00002 -1.13625 0.00000 0.00000 -1.13585 0.00000 0.00000 8.85906 0.00000 0.00000 -0.00097 0.00620 0.00000 -1.13705 -0.00002 0.00000 8.87306 0.00023 -0.00107 0.01423 0.00000 -0.00002 -1.13625 0.00000 0.00023 8.86386 Atom # 11 0.65180 -1.87969 -0.00205 0.00218 0.00099 0.01459 -0.01555 -0.00708 -1.87969 5.49149 0.00554 -0.00593 -0.00271 -0.03966 0.04249 0.01939 -0.00205 0.00554 -0.37262 0.00057 0.00109 1.31071 -0.00296 -0.00585 0.00218 -0.00593 0.00057 -0.37075 0.00022 -0.00296 1.30067 -0.00134 0.00099 -0.00271 0.00109 0.00022 -0.37007 -0.00585 -0.00134 1.29715 0.01459 -0.03966 1.31071 -0.00296 -0.00585 -2.09500 0.01472 0.03001 -0.01555 0.04249 -0.00296 1.30067 -0.00134 0.01472 -2.04347 0.00768 -0.00708 0.01939 -0.00585 -0.00134 1.29715 0.03001 0.00768 -2.02596 Augmentation waves occupancies Rhoij: Atom # 1 1.46726 -0.01096 0.00000 0.10560 -0.04453 0.00000 -0.00043 -0.00042 -0.01096 0.00015 0.00000 0.00472 -0.00050 0.00000 0.00003 -0.00000 0.00000 0.00000 1.27512 0.00000 0.00000 0.00906 0.00000 0.00000 0.10560 0.00472 0.00000 0.84719 0.00640 0.00000 0.00363 0.00006 -0.04453 -0.00050 0.00000 0.00640 1.11070 0.00000 0.00008 0.00794 0.00000 0.00000 0.00906 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00043 0.00003 0.00000 0.00363 0.00008 0.00000 0.00002 0.00000 -0.00042 -0.00000 0.00000 0.00006 0.00794 0.00000 0.00000 0.00006 Atom # 11 2.00274 0.02958 0.01289 0.01674 0.01053 0.01109 -0.00916 -0.00410 0.02958 0.00249 0.02967 -0.02824 -0.01304 0.00144 -0.00129 -0.00059 0.01289 0.02967 1.84474 -0.04711 -0.00087 0.05438 -0.00632 -0.00981 0.01674 -0.02824 -0.04711 1.82152 0.09489 -0.00621 0.03457 0.00152 0.01053 -0.01304 -0.00087 0.09489 1.76885 -0.00988 0.00153 0.02757 0.01109 0.00144 0.05438 -0.00621 -0.00988 0.00203 -0.00041 -0.00052 -0.00916 -0.00129 -0.00632 0.03457 0.00153 -0.00041 0.00113 0.00018 -0.00410 -0.00059 -0.00981 0.00152 0.02757 -0.00052 0.00018 0.00070 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.15491030138502E+00 -9.18692252620270E-17 1.20736249850779E-01 8.53061905576525E+00 -2.01339208029001E-16 -5.63095625600519E-01 1.07128797415233E+01 -3.76417097296390E+00 5.78652807769876E-01 1.49287738119355E+01 -3.60859146658806E+00 -6.82424176249001E-01 1.07128797415233E+01 3.76417097296390E+00 5.78652807769876E-01 1.49287738119355E+01 3.60859146658806E+00 -6.82424176249001E-01 1.71537012051455E+01 -3.15843577344500E-16 2.12370820515488E-01 2.13787286512710E+01 3.41771374365819E-16 -8.72266375605643E-01 1.05526932431450E+01 2.15787086709567E+00 3.76028398954834E+00 9.80566261318219E+00 1.88790144579364E-16 2.85245377566313E+00 1.05526932431450E+01 -2.15787086709567E+00 3.76028398954834E+00 Reduced coordinates (xred) 1.63502184343405E-01 1.63502184343405E-01 3.99646688722944E-03 3.35693131318418E-01 3.35693131318418E-01 -1.86389176807922E-02 6.78122688424137E-01 1.65014280267291E-01 1.91538729115143E-02 8.33420862943553E-01 3.41520086807597E-01 -2.25887885932741E-02 1.65014280267291E-01 6.78122688424137E-01 1.91538729115143E-02 3.41520086807597E-01 8.33420862943553E-01 -2.25887885932741E-02 6.75024829219649E-01 6.75024829219649E-01 7.02964480885290E-03 8.41286232293041E-01 8.41286232293041E-01 -2.88727179389787E-02 2.68191119280500E-01 5.62338673569637E-01 1.24468421616394E-01 3.85868078946328E-01 3.85868078946328E-01 9.44185120531700E-02 5.62338673569637E-01 2.68191119280500E-01 1.24468421616394E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.88626E-04 2.02954E-04 (free atoms) 5.01135947905452E-05 8.83429574091653E-22 -2.17468260740248E-06 -1.22787430682508E-04 3.89068507702153E-21 -1.05992196149784E-04 2.84501773076854E-05 -2.88122125965765E-04 -4.13012746634114E-04 5.88742278362711E-05 6.31075572945643E-06 8.41302897602557E-05 2.84501773076854E-05 2.88122125965765E-04 -4.13012746634114E-04 5.88742278362711E-05 -6.31075572945643E-06 8.41302897602557E-05 -2.11191788960203E-05 2.80165111254665E-22 4.36009125304862E-05 6.15051702134088E-05 1.13198950219498E-21 8.39338962131990E-05 4.92146995381050E-05 -2.57041944402885E-04 4.88625791244659E-04 -2.40790364789549E-04 7.53112728057487E-21 -3.38854598728099E-04 4.92146995381050E-05 2.57041944402885E-04 4.88625791244659E-04 Reduced forces (fred) -6.36742230909131E-04 -6.36742230909131E-04 6.56987859632965E-05 1.56013438802700E-03 1.56013438802700E-03 3.20210341726231E-03 -2.47515556043514E-03 1.75218090877141E-03 1.24774235784404E-02 -7.01758842684434E-04 -7.94350439924540E-04 -2.54163889533798E-03 1.75218090877141E-03 -2.47515556043514E-03 1.24774235784404E-02 -7.94350439924540E-04 -7.01758842684434E-04 -2.54163889533798E-03 2.68339821587856E-04 2.68339821587856E-04 -1.31721613553820E-03 -7.81483337162644E-04 -7.81483337162644E-04 -2.53570569958393E-03 -2.51098444445590E-03 1.26034266916949E-03 -1.47617501357925E-02 3.05947706801603E-03 3.05947706801603E-03 1.02370505372768E-02 1.26034266916949E-03 -2.51098444445590E-03 -1.47617501357925E-02 Scale of Primitive Cell (acell) [bohr] 1.46720299769996E+01 1.46720299769996E+01 3.02107469566649E+01 Real space primitive translations (rprimd) [bohr] 1.27059779600817E+01 -7.33601498849980E+00 0.00000000000000E+00 1.27059779600817E+01 7.33601498849980E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.02107469566649E+01 Unitary Cell Volume (ucvol) [Bohr^3]= 5.63196265784212E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 6.00014555616547E+01 Lengths [Bohr] 1.46717071887894E+01 1.46717071887894E+01 3.02107469566649E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 5.15149577111426E-06 0.00000000000000E+00 -4.16442599964939E-08 0.00000000000000E+00 2.63699132108726E-06 0.00000000000000E+00 -4.16442599964939E-08 0.00000000000000E+00 7.63799693397513E-07 Total energy (etotal) [Ha]= -6.97162099905856E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.35814E-06 Relative =-1.94810E-08 fconv : WARNING - ntime= 200 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 4.8863E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.568E-10; max= 25.085E-08 reduced coordinates (array xred) for 11 atoms 0.163502184343 0.163502184343 0.003996466887 0.335693131318 0.335693131318 -0.018638917681 0.678122688424 0.165014280267 0.019153872912 0.833420862944 0.341520086808 -0.022588788593 0.165014280267 0.678122688424 0.019153872912 0.341520086808 0.833420862944 -0.022588788593 0.675024829220 0.675024829220 0.007029644809 0.841286232293 0.841286232293 -0.028872717939 0.268191119280 0.562338673570 0.124468421616 0.385868078946 0.385868078946 0.094418512053 0.562338673570 0.268191119280 0.124468421616 rms dE/dt= 5.3658E-03; max dE/dt= 1.2776E-02; dE/dt below (all hartree) 1 -0.000231123624 -0.000231123624 0.000364432345 2 0.001965752995 0.001965752995 0.003500836976 3 -0.002069536954 0.002157799516 0.012776157138 4 -0.000296140236 -0.000388731833 -0.002242905336 5 0.002157799516 -0.002069536954 0.012776157138 6 -0.000388731833 -0.000296140236 -0.002242905336 7 0.000673958428 0.000673958428 -0.001018482576 8 -0.000375864730 -0.000375864730 -0.002236972140 9 -0.002105365838 0.001665961276 -0.014463016577 10 0.003465095675 0.003465095675 0.010535784096 11 0.001665961276 -0.002105365838 -0.014463016577 cartesian coordinates (angstrom) at end: 1 2.19868383522876 -0.00000000000000 0.06389087167166 2 4.51420917947452 -0.00000000000000 -0.29797737132452 3 5.66901179757968 -1.99191348812854 0.30620987755843 4 7.89996685347154 -1.90958435923076 -0.36112332066178 5 5.66901179757968 1.99191348812854 0.30620987755843 6 7.89996685347154 1.90958435923076 -0.36112332066178 7 9.07734772072581 -0.00000000000000 0.11238179798635 8 11.31313595088266 0.00000000000000 -0.46158348578991 9 5.58424475351404 1.14189608194737 1.98985658509486 10 5.18893317001908 0.00000000000000 1.50945352663742 11 5.58424475351404 -1.14189608194737 1.98985658509486 cartesian forces (hartree/bohr) at end: 1 0.00005011359479 0.00000000000000 -0.00000217468261 2 -0.00012278743068 0.00000000000000 -0.00010599219615 3 0.00002845017731 -0.00028812212597 -0.00041301274663 4 0.00005887422784 0.00000631075573 0.00008413028976 5 0.00002845017731 0.00028812212597 -0.00041301274663 6 0.00005887422784 -0.00000631075573 0.00008413028976 7 -0.00002111917890 0.00000000000000 0.00004360091253 8 0.00006150517021 0.00000000000000 0.00008393389621 9 0.00004921469954 -0.00025704194440 0.00048862579124 10 -0.00024079036479 0.00000000000000 -0.00033885459873 11 0.00004921469954 0.00025704194440 0.00048862579124 frms,max,avg= 2.0295353E-04 4.8862579E-04 -3.192E-05 0.000E+00 -9.888E-06 h/b cartesian forces (eV/Angstrom) at end: 1 0.00257694443811 0.00000000000000 -0.00011182666646 2 -0.00631398301977 0.00000000000000 -0.00545033740830 3 0.00146296681535 -0.01481583416849 -0.02123796755661 4 0.00302743426419 0.00032451207991 0.00432615307643 5 0.00146296681535 0.01481583416849 -0.02123796755661 6 0.00302743426419 -0.00032451207991 0.00432615307643 7 -0.00108599175176 0.00000000000000 0.00224204887938 8 0.00316272274936 0.00000000000000 0.00431605411504 9 0.00253072138963 -0.01321762710814 0.02512614631473 10 -0.01238193735429 0.00000000000000 -0.01742460258877 11 0.00253072138963 0.01321762710814 0.02512614631473 frms,max,avg= 1.0436289E-02 2.5126146E-02 -1.642E-03 0.000E+00 -5.085E-04 e/A length scales= 14.672029977000 14.672029977000 30.210746956665 bohr = 7.764103867577 7.764103867577 15.986838743947 angstroms prteigrs : about to open file siliceneandco2relaxuppero_EIG Fermi (or HOMO) energy (hartree) = -0.09945 Average Vxc (hartree)= -0.11443 Eigenvalues (hartree) for nkpt= 13 k points: kpt# 1, nband= 26, wtk= 0.02778, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.97045 -0.90078 -0.52499 -0.49830 -0.45592 -0.42816 -0.41245 -0.38947 -0.38913 -0.36997 -0.36552 -0.33028 -0.30737 -0.28210 -0.25404 -0.20078 -0.19749 -0.18079 -0.17423 -0.16834 -0.13998 -0.13215 -0.12048 -0.09945 -0.09633 -0.07043 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.02541931770087E+01 Hartree energy = 1.38662854686521E+02 XC energy = -2.69382924280971E+01 Ewald energy = 8.05197674697874E+01 PspCore energy = 4.38188977175312E-01 Loc. psp. energy= -3.10555918605012E+02 Spherical terms = 1.79044710435265E+01 >>>>>>>>> Etotal= -6.97147356790896E+01 "Double-counting" decomposition of free energy: Band energy = -1.67975252879248E+01 Ewald energy = 8.05197674697874E+01 PspCore energy = 4.38188977175312E-01 Dble-C XC-energy= -1.42420621448347E+02 Spherical terms = 8.54398029872403E+00 >>>> Etotal (DC)= -6.97162099905856E+01 >Total energy in eV = -1.89703443326214E+03 >Total DC energy in eV = -1.89707455131819E+03 -------------------------------------------------------------------------------- rms coord change= 2.1035E-03 atom, delta coord (reduced): 1 -0.001138417410 -0.001138417410 -0.001513363722 2 -0.001765071266 -0.001765071266 -0.000329651822 3 -0.002748769583 0.001269394332 -0.000327930989 4 -0.002007278176 0.002655495395 0.004638694054 5 0.001269394332 -0.002748769583 -0.000327930989 6 0.002655495395 -0.002007278176 0.004638694054 7 0.003253394451 0.003253394451 -0.000858282704 8 0.002268315163 0.002268315163 -0.001107650332 9 -0.001700421738 0.000920264386 -0.001864202722 10 -0.001006905556 -0.001006905556 -0.001084172107 11 0.000920264386 -0.001700421738 -0.001864202722 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.15149577E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.63699132E-06 sigma(3 1)= -4.16442600E-08 sigma(3 3)= 7.63799693E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -8.3872E-02 GPa] - sigma(1 1)= 1.51562213E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.75829501E-02 sigma(3 1)= -1.22521622E-03 - sigma(3 3)= 2.24717590E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.4672029977E+01 1.4672029977E+01 3.0210746957E+01 Bohr amu 2.80855000E+01 1.20110000E+01 1.59994000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 2.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal -6.9716209991E+01 fcart 5.0113594791E-05 8.8342957409E-22 -2.1746826074E-06 -1.2278743068E-04 3.8906850770E-21 -1.0599219615E-04 2.8450177308E-05 -2.8812212597E-04 -4.1301274663E-04 5.8874227836E-05 6.3107557295E-06 8.4130289760E-05 2.8450177308E-05 2.8812212597E-04 -4.1301274663E-04 5.8874227836E-05 -6.3107557295E-06 8.4130289760E-05 -2.1119178896E-05 2.8016511125E-22 4.3600912530E-05 6.1505170213E-05 1.1319895022E-21 8.3933896213E-05 4.9214699538E-05 -2.5704194440E-04 4.8862579124E-04 -2.4079036479E-04 7.5311272806E-21 -3.3885459873E-04 4.9214699538E-05 2.5704194440E-04 4.8862579124E-04 - fftalg 112 ionmov 2 istwfk 4 0 0 5 0 0 0 0 0 0 0 0 9 ixc 11 kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.66666667E-01 0.00000000E+00 5.00000000E-01 3.33333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 1.66666667E-01 5.00000000E-01 5.00000000E-01 1.66666667E-01 5.00000000E-01 -3.33333333E-01 1.66666667E-01 5.00000000E-01 -1.66666667E-01 1.66666667E-01 5.00000000E-01 3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 3.33333333E-01 5.00000000E-01 -3.33333333E-01 3.33333333E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 8.81716264E+01 P mkmem 13 natom 11 nband 26 ngfft 64 64 128 ngfftdg 90 90 192 nkpt 13 nstep 50 nsym 2 ntime 200 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 optcell 1 optforces 1 pawecutdg 4.00000000E+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 5.1514957711E-06 2.6369913211E-06 7.6379969340E-07 0.0000000000E+00 -4.1644259996E-08 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 typat 1 1 1 1 1 1 1 1 3 2 3 useylm 1 wtk 0.02778 0.11111 0.11111 0.05556 0.05556 0.11111 0.11111 0.11111 0.05556 0.05556 0.11111 0.05556 0.02778 xangst 2.1986838352E+00 -4.8615100179E-17 6.3890871672E-02 4.5142091795E+00 -1.0654412008E-16 -2.9797737132E-01 5.6690117976E+00 -1.9919134881E+00 3.0620987756E-01 7.8999668535E+00 -1.9095843592E+00 -3.6112332066E-01 5.6690117976E+00 1.9919134881E+00 3.0620987756E-01 7.8999668535E+00 1.9095843592E+00 -3.6112332066E-01 9.0773477207E+00 -1.6713722261E-16 1.1238179799E-01 1.1313135951E+01 1.8085762186E-16 -4.6158348579E-01 5.5842447535E+00 1.1418960819E+00 1.9898565851E+00 5.1889331700E+00 9.9903441718E-17 1.5094535266E+00 5.5842447535E+00 -1.1418960819E+00 1.9898565851E+00 xcart 4.1549103014E+00 -9.1869225262E-17 1.2073624985E-01 8.5306190558E+00 -2.0133920803E-16 -5.6309562560E-01 1.0712879742E+01 -3.7641709730E+00 5.7865280777E-01 1.4928773812E+01 -3.6085914666E+00 -6.8242417625E-01 1.0712879742E+01 3.7641709730E+00 5.7865280777E-01 1.4928773812E+01 3.6085914666E+00 -6.8242417625E-01 1.7153701205E+01 -3.1584357734E-16 2.1237082052E-01 2.1378728651E+01 3.4177137437E-16 -8.7226637561E-01 1.0552693243E+01 2.1578708671E+00 3.7602839895E+00 9.8056626132E+00 1.8879014458E-16 2.8524537757E+00 1.0552693243E+01 -2.1578708671E+00 3.7602839895E+00 xred 1.6350218434E-01 1.6350218434E-01 3.9964668872E-03 3.3569313132E-01 3.3569313132E-01 -1.8638917681E-02 6.7812268842E-01 1.6501428027E-01 1.9153872912E-02 8.3342086294E-01 3.4152008681E-01 -2.2588788593E-02 1.6501428027E-01 6.7812268842E-01 1.9153872912E-02 3.4152008681E-01 8.3342086294E-01 -2.2588788593E-02 6.7502482922E-01 6.7502482922E-01 7.0296448089E-03 8.4128623229E-01 8.4128623229E-01 -2.8872717939E-02 2.6819111928E-01 5.6233867357E-01 1.2446842162E-01 3.8586807895E-01 3.8586807895E-01 9.4418512053E-02 5.6233867357E-01 2.6819111928E-01 1.2446842162E-01 znucl 14.00000 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= 485319.7 wall= 64681.7 ================================================================================ Calculation completed. .Delivered 1304 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 485319.7 wall= 64681.7