.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 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 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t65/t65.abi - output file -> t65.abo - root for input files -> t65i - root for output files -> t65o DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 349 nfft = 6144 nkpt = 1 ================================================================================ P This job should need less than 2.281 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.049 Mbytes. ================================================================================ DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 4 mpw = 354 nfft = 6144 nkpt = 4 ================================================================================ P This job should need less than 2.311 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.049 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 densfor_pred 1 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.20000000E+01 Hartree - fftalg 312 getwfk -1 getxcart -1 ionmov 2 jdtset 1 2 kpt1 1.00000000E+00 1.00000000E+00 1.00000000E+00 kpt2 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 kptnrm1 4.00000000E+00 kptnrm2 8.00000000E+00 kptopt 0 P mkmem1 1 P mkmem2 4 natom 2 nband1 1 nband2 1 ndtset 2 ngfft 24 16 16 nkpt1 1 nkpt2 4 nline 3 nstep 10 nsym 8 ntime 5 ntypat 1 occ1 2.000000 occ2 2.000000 occopt 0 optforces 1 spgroup 47 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 toldff 5.00000000E-06 typat 1 1 wtk1 1.00000 wtk2 0.12500 0.37500 0.37500 0.12500 xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 349, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.05208 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 349.000 349.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1397308596924 -1.140E+00 1.171E-05 7.719E+00 3.303E-02 3.303E-02 ETOT 2 -1.1420073057884 -2.276E-03 5.064E-09 1.536E+00 1.025E-02 2.278E-02 ETOT 3 -1.1423572305838 -3.499E-04 2.580E-06 2.089E-02 6.755E-03 1.603E-02 ETOT 4 -1.1423692639397 -1.203E-05 9.063E-08 1.236E-04 1.275E-03 1.730E-02 ETOT 5 -1.1423694182712 -1.543E-07 1.066E-09 5.354E-06 1.358E-04 1.717E-02 ETOT 6 -1.1423694220501 -3.779E-09 1.173E-11 9.674E-08 1.624E-05 1.718E-02 ETOT 7 -1.1423694221380 -8.792E-11 5.268E-13 3.043E-10 3.714E-06 1.719E-02 ETOT 8 -1.1423694221381 -1.064E-13 1.153E-15 3.883E-11 5.546E-08 1.719E-02 At SCF step 8, forces are converged : for the second time, max diff in force= 5.546E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.01757588E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.30440675E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.30440675E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.064E-13, res2: 3.883E-11, residm: 1.153E-15, diffor: 5.546E-08, } etotal : -1.14236942E+00 entropy : 0.00000000E+00 fermie : -3.25690620E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.01757588E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.30440675E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.30440675E-04, ] pressure_GPa: -4.5371E+00 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.71885500E-02, -0.00000000E+00, -0.00000000E+00, ] - [ -1.71885500E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.71885500E-02, max: 1.71885500E-02, mean: 1.71885500E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.43762103 2 2.00000 1.43762103 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.27544561160973E-01 0.00000000000000E+00 0.00000000000000E+00 7.27544561160973E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.03934937308710E-01 0.00000000000000E+00 0.00000000000000E+00 1.03934937308710E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71886E-02 9.92381E-03 (free atoms) 1.71885500459798E-02 -0.00000000000000E+00 -0.00000000000000E+00 -1.71885500459798E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.20319850321858E-01 -0.00000000000000E+00 -0.00000000000000E+00 1.20319850321858E-01 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14236942213815E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1427800460578 -1.143E+00 1.892E-09 3.025E-02 7.100E-03 1.009E-02 ETOT 2 -1.1428052175103 -2.517E-05 6.447E-11 3.591E-03 1.312E-03 8.777E-03 ETOT 3 -1.1428083100766 -3.093E-06 1.968E-08 6.300E-06 6.635E-04 8.113E-03 ETOT 4 -1.1428083139879 -3.911E-09 3.256E-11 4.972E-08 4.444E-06 8.118E-03 ETOT 5 -1.1428083140113 -2.337E-11 1.897E-13 1.315E-08 1.509E-06 8.116E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.509E-06 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.20432724E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.29527250E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.29527250E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.337E-11, res2: 1.315E-08, residm: 1.897E-13, diffor: 1.509E-06, } etotal : -1.14280831E+00 entropy : 0.00000000E+00 fermie : -3.29346534E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.20432724E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.29527250E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.29527250E-04, ] pressure_GPa: -3.7216E+00 xred : - [ -1.0148E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0148E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 8.11639400E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -8.11639400E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 8.11639400E-03, max: 8.11639400E-03, mean: 8.11639400E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44888443 2 2.00000 1.44888443 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.10356011114993E-01 0.00000000000000E+00 0.00000000000000E+00 7.10356011114993E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.01479430159285E-01 0.00000000000000E+00 0.00000000000000E+00 1.01479430159285E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.11639E-03 4.68600E-03 (free atoms) 8.11639399898793E-03 -0.00000000000000E+00 -0.00000000000000E+00 -8.11639399898793E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.68147579929155E-02 -0.00000000000000E+00 -0.00000000000000E+00 5.68147579929155E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14280831401132E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.38892E-04 Relative =-3.84121E-04 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1428936772379 -1.143E+00 1.430E-09 2.458E-02 7.554E-03 5.622E-04 ETOT 2 -1.1429144848248 -2.081E-05 4.975E-11 2.899E-03 1.213E-03 6.511E-04 ETOT 3 -1.1429170248060 -2.540E-06 1.632E-08 4.985E-06 6.105E-04 1.262E-03 ETOT 4 -1.1429170278489 -3.043E-09 2.432E-11 3.625E-08 3.333E-06 1.258E-03 ETOT 5 -1.1429170278655 -1.666E-11 1.345E-13 9.838E-09 1.272E-06 1.260E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.272E-06 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.07715441E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28829026E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28829026E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.666E-11, res2: 9.838E-09, residm: 1.345E-13, diffor: 1.272E-06, } etotal : -1.14291703E+00 entropy : 0.00000000E+00 fermie : -3.32722526E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.07715441E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28829026E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28829026E-04, ] pressure_GPa: -2.9267E+00 xred : - [ -9.9283E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9283E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.25954832E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.25954832E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.25954832E-03, max: 1.25954832E-03, mean: 1.25954832E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47545534 2 2.00000 1.47545534 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.94978294536721E-01 0.00000000000000E+00 0.00000000000000E+00 6.94978294536721E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.92826135052459E-02 0.00000000000000E+00 0.00000000000000E+00 9.92826135052459E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25955E-03 7.27201E-04 (free atoms) -1.25954832164307E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.25954832164307E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.81683825150152E-03 0.00000000000000E+00 0.00000000000000E+00 -8.81683825150152E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291702786553E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.08714E-04 Relative =-9.51242E-05 --- Iteration: (4/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1429190367908 -1.143E+00 2.549E-11 4.484E-04 1.087E-03 1.723E-04 ETOT 2 -1.1429194201492 -3.834E-07 9.218E-13 5.231E-05 1.656E-04 6.619E-06 ETOT 3 -1.1429194665046 -4.636E-08 2.961E-10 8.494E-08 8.211E-05 7.550E-05 ETOT 4 -1.1429194665544 -4.976E-11 4.157E-13 3.882E-10 2.415E-07 7.525E-05 ETOT 5 -1.1429194665545 -1.199E-13 1.378E-15 1.483E-10 1.184E-07 7.537E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 1.184E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.18749415E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28924043E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28924043E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.199E-13, res2: 1.483E-10, residm: 1.378E-15, diffor: 1.184E-07, } etotal : -1.14291947E+00 entropy : 0.00000000E+00 fermie : -3.32262356E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.18749415E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28924043E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28924043E-04, ] pressure_GPa: -3.0375E+00 xred : - [ -9.9578E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9578E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.53731148E-05, -0.00000000E+00, -0.00000000E+00, ] - [ -7.53731148E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.53731148E-05, max: 7.53731148E-05, mean: 7.53731148E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47263379 2 2.00000 1.47263379 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.97044111117551E-01 0.00000000000000E+00 0.00000000000000E+00 6.97044111117551E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95777301596502E-02 0.00000000000000E+00 0.00000000000000E+00 9.95777301596502E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.53731E-05 4.35167E-05 (free atoms) 7.53731148174688E-05 -0.00000000000000E+00 -0.00000000000000E+00 -7.53731148174688E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.27611803722282E-04 -0.00000000000000E+00 -0.00000000000000E+00 5.27611803722282E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291946655450E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.43869E-06 Relative =-2.13374E-06 --- Iteration: (5/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1429194740603 -1.143E+00 8.140E-14 1.427E-06 6.076E-05 1.461E-05 ETOT 2 -1.1429194752787 -1.218E-09 2.930E-15 1.667E-07 9.331E-06 5.279E-06 ETOT 3 -1.1429194754263 -1.475E-10 9.426E-13 2.721E-10 4.634E-06 6.447E-07 ETOT 4 -1.1429194754264 -1.454E-13 1.332E-15 1.310E-12 1.487E-08 6.596E-07 At SCF step 4, forces are converged : for the second time, max diff in force= 1.487E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.12518387E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28918365E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28918365E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.454E-13, res2: 1.310E-12, residm: 1.332E-15, diffor: 1.487E-08, } etotal : -1.14291948E+00 entropy : 0.00000000E+00 fermie : -3.32288325E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.12518387E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28918365E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28918365E-04, ] pressure_GPa: -3.0312E+00 xred : - [ -9.9561E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9561E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 6.59563358E-07, -0.00000000E+00, -0.00000000E+00, ] - [ -6.59563358E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 6.59563358E-07, max: 6.59563358E-07, mean: 6.59563358E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47271178 2 2.00000 1.47271178 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96927469773659E-01 0.00000000000000E+00 0.00000000000000E+00 6.96927469773659E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95610671105228E-02 0.00000000000000E+00 0.00000000000000E+00 9.95610671105228E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.59563E-07 3.80799E-07 (free atoms) 6.59563357758131E-07 -0.00000000000000E+00 -0.00000000000000E+00 -6.59563357758131E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.61694350430691E-06 -0.00000000000000E+00 -0.00000000000000E+00 4.61694350430691E-06 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291947542640E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-8.87191E-09 Relative =-7.76249E-09 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 6.5956E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.316E-16; max= 13.316E-16 reduced coordinates (array xred) for 2 atoms -0.099561067111 0.000000000000 0.000000000000 0.099561067111 0.000000000000 0.000000000000 rms dE/dt= 2.6656E-06; max dE/dt= 4.6169E-06; dE/dt below (all hartree) 1 -0.000004616944 0.000000000000 0.000000000000 2 0.000004616944 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36879813304452 0.00000000000000 0.00000000000000 2 0.36879813304452 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000065956336 -0.00000000000000 -0.00000000000000 2 -0.00000065956336 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8079908E-07 6.5956336E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00003391610866 -0.00000000000000 -0.00000000000000 2 -0.00003391610866 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.9581474E-05 3.3916109E-05 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t65o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.33229 Average Vxc (hartree)= -0.20314 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33229 --- !EnergyTerms iteration_state : {dtset: 1, itime: 5, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02485731317966E+00 hartree : 4.24521652493920E-01 xc : -6.49576908789818E-01 Ewald energy : -2.53512409265981E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69016882658364E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14291947542640E+00 total_energy_eV : -3.11004205668977E+01 band_energy : -6.64576650505163E-01 ... rms coord change= 2.5253E-03 atom, delta coord (reduced): 1 0.004373870198 0.000000000000 0.000000000000 2 -0.004373870198 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.12518387E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28918365E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28918365E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0312E+00 GPa] - sigma(1 1)= 1.50788090E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.79290861E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.79290860E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 4, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 354, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. find_getdtset : getxcart/=0, take data from output of dataset with index 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.05208 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t65o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 351.000 350.990 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1167271728684 -1.117E+00 2.034E-06 2.820E-01 1.670E-02 1.670E-02 ETOT 2 -1.1168164072195 -8.923E-05 5.517E-10 6.217E-02 2.534E-03 1.417E-02 ETOT 3 -1.1168291772167 -1.277E-05 1.669E-07 1.342E-03 1.642E-03 1.253E-02 ETOT 4 -1.1168296451584 -4.679E-07 4.565E-09 3.228E-07 1.590E-04 1.269E-02 ETOT 5 -1.1168296452886 -1.302E-10 3.813E-12 4.630E-08 2.617E-06 1.269E-02 ETOT 6 -1.1168296452983 -9.724E-12 7.070E-14 3.396E-10 1.900E-06 1.269E-02 At SCF step 6, forces are converged : for the second time, max diff in force= 1.900E-06 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.71095707E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.88872243E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.06311179E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -9.724E-12, res2: 3.396E-10, residm: 7.070E-14, diffor: 1.900E-06, } etotal : -1.11682965E+00 entropy : 0.00000000E+00 fermie : -2.80971978E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.71095707E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.88872243E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -7.06311179E-04, ] pressure_GPa: 3.0042E+00 xred : - [ -9.9561E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9561E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.26907043E-02, -0.00000000E+00, -0.00000000E+00, ] - [ -1.26907043E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.26907043E-02, max: 1.26907043E-02, mean: 1.26907043E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.51155805 2 2.00000 1.51155805 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96927469773659E-01 0.00000000000000E+00 0.00000000000000E+00 6.96927469773659E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95610671105228E-02 0.00000000000000E+00 0.00000000000000E+00 9.95610671105228E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26907E-02 7.32698E-03 (free atoms) 1.26907042519976E-02 -0.00000000000000E+00 -0.00000000000000E+00 -1.26907042519976E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.88349297639829E-02 -0.00000000000000E+00 -0.00000000000000E+00 8.88349297639829E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11682964529834E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1170328464389 -1.117E+00 1.790E-09 1.708E-02 6.982E-03 5.709E-03 ETOT 2 -1.1170461579477 -1.331E-05 7.652E-11 2.118E-03 8.939E-04 4.815E-03 ETOT 3 -1.1170479057422 -1.748E-06 2.196E-08 2.506E-06 4.709E-04 4.344E-03 ETOT 4 -1.1170479071779 -1.436E-09 1.931E-11 1.148E-08 1.811E-07 4.344E-03 ETOT 5 -1.1170479071832 -5.243E-12 1.123E-13 3.435E-09 5.990E-07 4.343E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 5.990E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.95286458E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.10361130E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.98026810E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -5.243E-12, res2: 3.435E-09, residm: 1.123E-13, diffor: 5.990E-07, } etotal : -1.11704791E+00 entropy : 0.00000000E+00 fermie : -2.84451677E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.95286458E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.10361130E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.98026810E-04, ] pressure_GPa: 3.6453E+00 xred : - [ -9.7748E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.7748E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 4.34340054E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -4.34340054E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.34340054E-03, max: 4.34340054E-03, mean: 4.34340054E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.52429889 2 2.00000 1.52429889 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.84236765521662E-01 0.00000000000000E+00 0.00000000000000E+00 6.84236765521662E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.77481093602374E-02 0.00000000000000E+00 0.00000000000000E+00 9.77481093602374E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.34340E-03 2.50766E-03 (free atoms) 4.34340054498786E-03 -0.00000000000000E+00 -0.00000000000000E+00 -4.34340054498786E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.04038038149150E-02 -0.00000000000000E+00 -0.00000000000000E+00 3.04038038149150E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11704790718319E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.18262E-04 Relative =-1.95411E-04 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1170700782503 -1.117E+00 4.653E-10 4.648E-03 4.029E-03 3.149E-04 ETOT 2 -1.1170737408978 -3.663E-06 2.055E-11 5.736E-04 4.735E-04 1.586E-04 ETOT 3 -1.1170742196118 -4.787E-07 6.000E-09 6.622E-07 2.480E-04 4.066E-04 ETOT 4 -1.1170742199823 -3.704E-10 5.139E-12 2.380E-09 1.961E-07 4.068E-04 ETOT 5 -1.1170742199832 -8.975E-13 2.635E-14 8.511E-10 2.465E-07 4.070E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 2.465E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53700152E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.21960274E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.93619598E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -8.975E-13, res2: 8.511E-10, residm: 2.635E-14, diffor: 2.465E-07, } etotal : -1.11707422E+00 entropy : 0.00000000E+00 fermie : -2.86291470E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.53700152E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.21960274E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.93619598E-04, ] pressure_GPa: 3.9985E+00 xred : - [ -9.6805E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.6805E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -4.07048154E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 4.07048154E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.07048154E-04, max: 4.07048154E-04, mean: 4.07048154E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.52743156 2 2.00000 1.52743156 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.77633338391280E-01 0.00000000000000E+00 0.00000000000000E+00 6.77633338391280E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.68047626273257E-02 0.00000000000000E+00 0.00000000000000E+00 9.68047626273257E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.07048E-04 2.35009E-04 (free atoms) -4.07048154259062E-04 -0.00000000000000E+00 -0.00000000000000E+00 4.07048154259062E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.84933707981343E-03 0.00000000000000E+00 0.00000000000000E+00 -2.84933707981343E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11707421998318E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.63128E-05 Relative =-2.35554E-05 --- Iteration: (4/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1170744130231 -1.117E+00 3.405E-12 3.424E-05 3.563E-04 5.074E-05 ETOT 2 -1.1170744401334 -2.711E-08 1.534E-13 4.208E-06 4.086E-05 9.880E-06 ETOT 3 -1.1170744436628 -3.529E-09 4.423E-11 4.708E-09 2.126E-05 1.138E-05 ETOT 4 -1.1170744436654 -2.579E-12 3.845E-14 1.421E-11 4.142E-08 1.142E-05 ETOT 5 -1.1170744436654 -2.176E-14 1.677E-16 5.982E-12 1.479E-08 1.144E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 1.479E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.57321670E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.20979984E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.93998301E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.176E-14, res2: 5.982E-12, residm: 1.677E-16, diffor: 1.479E-08, } etotal : -1.11707444E+00 entropy : 0.00000000E+00 fermie : -2.86132796E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.57321670E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.20979984E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.93998301E-04, ] pressure_GPa: 3.9677E+00 xred : - [ -9.6886E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.6886E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.14367305E-05, -0.00000000E+00, -0.00000000E+00, ] - [ -1.14367305E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.14367305E-05, max: 1.14367305E-05, mean: 1.14367305E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.52707532 2 2.00000 1.52707532 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.78199161326202E-01 0.00000000000000E+00 0.00000000000000E+00 6.78199161326202E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.68855944751718E-02 0.00000000000000E+00 0.00000000000000E+00 9.68855944751718E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.14367E-05 6.60300E-06 (free atoms) 1.14367304752042E-05 -0.00000000000000E+00 -0.00000000000000E+00 -1.14367304752042E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.00571133264294E-05 -0.00000000000000E+00 -0.00000000000000E+00 8.00571133264294E-05 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11707444366538E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.23682E-07 Relative =-2.00239E-07 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 1.1437E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 60.025E-18; max= 16.772E-17 reduced coordinates (array xred) for 2 atoms -0.096885594475 0.000000000000 0.000000000000 0.096885594475 0.000000000000 0.000000000000 rms dE/dt= 4.6221E-05; max dE/dt= 8.0057E-05; dE/dt below (all hartree) 1 -0.000080057113 0.000000000000 0.000000000000 2 0.000080057113 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.35888753905868 0.00000000000000 0.00000000000000 2 0.35888753905868 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00001143673048 -0.00000000000000 -0.00000000000000 2 -0.00001143673048 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.6029994E-06 1.1436730E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00058810027721 -0.00000000000000 -0.00000000000000 2 -0.00058810027721 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.3953985E-04 5.8810028E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t65o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.28613 Average Vxc (hartree)= -0.19761 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 1, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.36674 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.12418356741544E+00 hartree : 4.62671501452371E-01 xc : -6.71588895745404E-01 Ewald energy : -2.33929639964917E-01 psp_core : 9.59703539458021E-04 local_psp : -1.79937068036233E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.11707444366538E+00 total_energy_eV : -3.03971414867747E+01 band_energy : -6.27132069509985E-01 ... rms coord change= 1.5447E-03 atom, delta coord (reduced): 1 0.002675472635 0.000000000000 0.000000000000 2 -0.002675472635 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.57321670E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.20979984E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.93998301E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.9677E+00 GPa] - sigma(1 1)= 7.57066364E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.44355558E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.04181315E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 densfor_pred 1 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.20000000E+01 Hartree etotal1 -1.1429194754E+00 etotal2 -1.1170744437E+00 fcart1 6.5956335776E-07 -0.0000000000E+00 -0.0000000000E+00 -6.5956335776E-07 -0.0000000000E+00 -0.0000000000E+00 fcart2 1.1436730475E-05 -0.0000000000E+00 -0.0000000000E+00 -1.1436730475E-05 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getwfk -1 getxcart -1 ionmov 2 jdtset 1 2 kpt1 1.00000000E+00 1.00000000E+00 1.00000000E+00 kpt2 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 kptnrm1 4.00000000E+00 kptnrm2 8.00000000E+00 kptopt 0 P mkmem1 1 P mkmem2 4 natom 2 nband1 1 nband2 1 ndtset 2 ngfft 24 16 16 nkpt1 1 nkpt2 4 nline 3 nstep 10 nsym 8 ntime 5 ntypat 1 occ1 2.000000 occ2 2.000000 occopt 0 optforces 1 spgroup 47 strten1 5.1251838660E-05 1.2891836488E-04 1.2891836484E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 2.5732167013E-04 3.2097998424E-05 -6.9399830128E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 toldff 5.00000000E-06 typat 1 1 wtk1 1.00000 wtk2 0.12500 0.37500 0.37500 0.12500 xangst1 -3.6879813304E-01 0.0000000000E+00 0.0000000000E+00 3.6879813304E-01 0.0000000000E+00 0.0000000000E+00 xangst2 -3.5888753906E-01 0.0000000000E+00 0.0000000000E+00 3.5888753906E-01 0.0000000000E+00 0.0000000000E+00 xcart1 -6.9692746977E-01 0.0000000000E+00 0.0000000000E+00 6.9692746977E-01 0.0000000000E+00 0.0000000000E+00 xcart2 -6.7819916133E-01 0.0000000000E+00 0.0000000000E+00 6.7819916133E-01 0.0000000000E+00 0.0000000000E+00 xred1 -9.9561067111E-02 0.0000000000E+00 0.0000000000E+00 9.9561067111E-02 0.0000000000E+00 0.0000000000E+00 xred2 -9.6885594475E-02 0.0000000000E+00 0.0000000000E+00 9.6885594475E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth 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/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] 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/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] 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/sites/default/files/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 - - Proc. 0 individual time (sec): cpu= 1.9 wall= 2.1 ================================================================================ Calculation completed. .Delivered 49 WARNINGs and 11 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.9 wall= 2.1