.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 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t31/t31.abi - output file -> t31.abo - root for input files -> t31i - root for output files -> t31o DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 6.94100000E+00 1.00794000E+00 chempot2 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 -2.00000000E-01 1.00000000E-02 -5.00000000E-02 2.00000000E-01 -1.00000000E-02 -5.00000000E-02 diemac 1.00000000E+00 diemix 5.00000000E-01 dtion1 1.00000000E+02 dtion2 1.00000000E+01 ecut 1.00000000E+01 Hartree - fftalg 312 ionmov 2 istwfk 9 jdtset 1 2 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+01 P mkmem 1 natom 2 nband 2 ndtset 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym1 8 nsym2 2 ntime1 10 ntime2 50 ntypat 2 nzchempot1 0 nzchempot2 2 occ 2.000000 0.000000 optforces 1 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 99 spgroup2 6 symafm1 1 1 1 1 1 1 1 1 symafm2 1 1 symrel1 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 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolmxf 1.00000000E-05 tolrff 1.00000000E-02 typat 1 2 xangst -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 xred -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 3.00000 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: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/3li.1.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/3li.1.hgh - Hartwigsen-Goedecker-Hutter psp for Li, from PRB58, 3641 (1998) - 3.00000 1.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.7875530 cc1 = -1.8926120; cc2 = 0.2860600; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.6663750; h11s= 1.8588110; h22s= 0.0000000; h33s= 0.0000000 rrp = 1.0793060; h11p= -0.0058950; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0000190; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -4.06105052 --- l ekb(1:nproj) --> 0 1.949828 1 -0.061213 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/1h.1.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/1h.1.hgh - Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998) - 1.00000 1.00000 10605 znucl, zion, pspdat 3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.00129784 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -8.12469672E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74243410691218 -7.424E-01 3.581E-05 2.584E+01 1.095E-02 1.095E-02 ETOT 2 -0.76069785976772 -1.826E-02 1.791E-07 4.870E+00 7.185E-03 3.769E-03 ETOT 3 -0.76222853493582 -1.531E-03 2.035E-06 9.174E-01 4.919E-03 1.151E-03 ETOT 4 -0.76224154501000 -1.301E-05 3.003E-07 4.547E-03 2.344E-04 1.385E-03 ETOT 5 -0.76224340914709 -1.864E-06 2.396E-08 8.370E-04 6.012E-06 1.391E-03 ETOT 6 -0.76224353596579 -1.268E-07 7.277E-10 2.145E-05 1.278E-04 1.263E-03 ETOT 7 -0.76224354295170 -6.986E-09 6.974E-11 3.949E-06 4.656E-05 1.310E-03 ETOT 8 -0.76224354304079 -8.909E-11 9.245E-12 2.283E-07 3.376E-06 1.313E-03 ETOT 9 -0.76224354305954 -1.875E-11 1.249E-12 2.818E-10 2.453E-06 1.311E-03 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.453E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600454E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317703E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25317703E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.875E-11, res2: 2.818E-10, residm: 1.249E-12, diffor: 2.453E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20497114E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600454E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25317703E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25317703E-05, ] pressure_GPa: -2.2062E-01 xred : - [ -1.5000E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5000E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.31091242E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31091242E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31091242E-03, max: 1.31091242E-03, mean: 1.31091242E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402081 2 2.00000 1.17823892 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.50000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.50000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31091E-03 7.56856E-04 (free atoms) -1.31091242094932E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.31091242094932E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.31091242094932E-02 0.00000000000000E+00 0.00000000000000E+00 -1.31091242094932E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -7.62243543059543E-01 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76224669999652 -7.622E-01 1.942E-13 2.279E-03 5.865E-05 1.370E-03 ETOT 2 -0.76224680024530 -1.002E-07 7.244E-15 5.380E-04 1.363E-04 1.233E-03 ETOT 3 -0.76224680939245 -9.147E-09 2.172E-10 3.818E-06 7.404E-05 1.159E-03 ETOT 4 -0.76224681046358 -1.071E-09 1.151E-11 7.281E-09 2.203E-05 1.181E-03 ETOT 5 -0.76224681046427 -6.919E-13 5.980E-15 9.194E-10 4.076E-07 1.182E-03 ETOT 6 -0.76224681046430 -3.453E-14 2.681E-16 5.594E-11 1.272E-08 1.182E-03 At SCF step 6, forces are sufficiently converged : for the second time, max diff in force= 1.272E-08 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.80340833E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25534780E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25534780E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.453E-14, res2: 5.594E-11, residm: 2.681E-16, diffor: 1.272E-08, } etotal : -7.62246810E-01 entropy : 0.00000000E+00 fermie : -1.20465855E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.80340833E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25534780E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25534780E-05, ] pressure_GPa: -2.2485E-01 xred : - [ -1.5013E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5013E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.18169043E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.18169043E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.18169043E-03, max: 1.18169043E-03, mean: 1.18169043E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21385887 2 2.00000 1.17797029 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.50131091242095E+00 0.00000000000000E+00 0.00000000000000E+00 1.50131091242095E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.50131091242095E-01 0.00000000000000E+00 0.00000000000000E+00 1.50131091242095E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.18169E-03 6.82249E-04 (free atoms) -1.18169042986243E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.18169042986243E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.18169042986243E-02 0.00000000000000E+00 0.00000000000000E+00 -1.18169042986243E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -7.62246810464304E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.26740E-06 Relative =-4.28655E-06 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76225190940891 -7.623E-01 1.242E-11 3.692E-02 5.802E-04 1.762E-03 ETOT 2 -0.76226040753029 -8.498E-06 6.012E-13 6.856E-03 1.255E-03 5.072E-04 ETOT 3 -0.76226124231195 -8.348E-07 1.389E-08 2.644E-04 5.880E-04 8.077E-05 ETOT 4 -0.76226126204846 -1.974E-08 1.810E-10 3.889E-07 1.123E-04 3.149E-05 ETOT 5 -0.76226126207967 -3.121E-11 1.774E-13 6.529E-08 2.336E-06 3.382E-05 ETOT 6 -0.76226126208220 -2.529E-12 2.523E-14 2.366E-09 1.638E-07 3.366E-05 ETOT 7 -0.76226126208235 -1.464E-13 6.534E-16 3.740E-11 7.634E-08 3.374E-05 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 7.634E-08 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.23173123E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.27507171E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.27507171E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.464E-13, res2: 3.740E-11, residm: 6.534E-16, diffor: 7.634E-08, } etotal : -7.62261262E-01 entropy : 0.00000000E+00 fermie : -1.20182198E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.23173123E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.27507171E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.27507171E-05, ] pressure_GPa: -2.6298E-01 xred : - [ -1.5133E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5133E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -3.37359886E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 3.37359886E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 3.37359886E-05, max: 3.37359886E-05, mean: 3.37359886E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21240947 2 2.00000 1.17709606 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.51329875326131E+00 0.00000000000000E+00 0.00000000000000E+00 1.51329875326131E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.51329875326131E-01 0.00000000000000E+00 0.00000000000000E+00 1.51329875326131E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.37360E-05 1.94775E-05 (free atoms) -3.37359885736870E-05 -0.00000000000000E+00 -0.00000000000000E+00 3.37359885736870E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 3.37359885736870E-04 0.00000000000000E+00 0.00000000000000E+00 -3.37359885736870E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -7.62261262082349E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.44516E-05 Relative =-1.89591E-05 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76226126622100 -7.623E-01 1.450E-14 4.421E-04 1.695E-05 5.068E-05 ETOT 2 -0.76226127351846 -7.297E-09 5.255E-16 1.097E-04 3.634E-05 1.434E-05 ETOT 3 -0.76226127414739 -6.289E-10 1.692E-11 2.352E-07 2.029E-05 5.949E-06 ETOT 4 -0.76226127425224 -1.048E-10 1.194E-12 3.155E-10 6.767E-06 8.180E-07 ETOT 5 -0.76226127425230 -6.528E-14 1.005E-16 4.625E-11 3.228E-08 8.503E-07 ETOT 6 -0.76226127425231 -9.548E-15 1.591E-17 2.652E-12 2.936E-09 8.474E-07 ETOT 7 -0.76226127425229 1.976E-14 1.225E-18 3.151E-15 5.734E-09 8.531E-07 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 5.734E-09 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.24417763E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.27564846E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.27564846E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: 1.976E-14, res2: 3.151E-15, residm: 1.225E-18, diffor: 5.734E-09, } etotal : -7.62261274E-01 entropy : 0.00000000E+00 fermie : -1.20173861E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.24417763E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.27564846E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.27564846E-05, ] pressure_GPa: -2.6409E-01 xred : - [ -1.5137E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5137E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -8.53122271E-07, -0.00000000E+00, -0.00000000E+00, ] - [ 8.53122271E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 8.53122271E-07, max: 8.53122271E-07, mean: 8.53122271E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21236625 2 2.00000 1.17702454 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.51365105091970E+00 0.00000000000000E+00 0.00000000000000E+00 1.51365105091970E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.51365105091970E-01 0.00000000000000E+00 0.00000000000000E+00 1.51365105091970E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.53122E-07 4.92550E-07 (free atoms) -8.53122270635878E-07 -0.00000000000000E+00 -0.00000000000000E+00 8.53122270635878E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.53122270635878E-06 0.00000000000000E+00 0.00000000000000E+00 -8.53122270635878E-06 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -7.62261274252293E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.21699E-08 Relative =-1.59656E-08 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 8.5312E-07 < tolmxf= 1.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.040E-20; max= 12.253E-19 reduced coordinates (array xred) for 2 atoms -0.151365105092 0.000000000000 0.000000000000 0.151365105092 0.000000000000 0.000000000000 rms dE/dt= 3.6755E-05; max dE/dt= 7.1618E-05; dE/dt below (all hartree) 1 0.000071617764 0.000000000000 0.000000000000 2 0.000054555319 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.80098963790501 0.00000000000000 0.00000000000000 2 0.80098963790501 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000085312227 -0.00000000000000 -0.00000000000000 2 0.00000085312227 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.9255037E-07 8.5312227E-07 -6.309E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00004386930731 -0.00000000000000 -0.00000000000000 2 0.00004386930731 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.5327956E-05 4.3869307E-05 -3.244E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t31o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.12017 Average Vxc (hartree)= -0.08474 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12017 0.03371 --- !EnergyTerms iteration_state : {dtset: 1, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 6.54609768208693E-01 hartree : 4.51395212215999E-01 xc : -5.03398050649651E-01 Ewald energy : -2.15259639486218E-01 psp_core : -8.12469672201600E-03 local_psp : -1.16741069463647E+00 non_local_psp : 2.59268268173700E-02 total_energy : -7.62261274252293E-01 total_energy_eV : -2.07421841352919E+01 band_energy : -2.40347722300705E-01 ... rms coord change= 7.8814E-04 atom, delta coord (reduced): 1 -0.001365105092 0.000000000000 0.000000000000 2 0.001365105092 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.24417763E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.27564846E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.27564846E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.6409E-01 GPa] - sigma(1 1)= 2.13131028E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.69518779E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.69518779E-01 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: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74243410856169 -7.424E-01 3.581E-05 2.585E+01 1.095E-02 1.095E-02 ETOT 2 -0.76069785873859 -1.826E-02 1.797E-07 4.862E+00 7.185E-03 5.010E-03 ETOT 3 -0.76222853562652 -1.531E-03 2.038E-06 9.158E-01 4.923E-03 5.001E-03 ETOT 4 -0.76224153320131 -1.300E-05 3.008E-07 4.515E-03 2.316E-04 5.000E-03 ETOT 5 -0.76224341243684 -1.879E-06 2.305E-08 8.405E-04 5.279E-06 5.000E-03 ETOT 6 -0.76224353600714 -1.236E-07 7.219E-10 2.194E-05 1.273E-04 5.000E-03 ETOT 7 -0.76224354295010 -6.943E-09 7.084E-11 4.004E-06 4.622E-05 5.000E-03 ETOT 8 -0.76224354303991 -8.981E-11 9.950E-12 2.264E-07 3.610E-06 5.000E-03 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 3.610E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75612020E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25307018E-05 sigma(3 1)= 1.19234679E-12 sigma(3 3)= -2.25307017E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -8.981E-11, res2: 2.264E-07, residm: 9.950E-12, diffor: 3.610E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20496741E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75612020E-05, 0.00000000E+00, 1.19234679E-12, ] - [ 0.00000000E+00, -2.25307018E-05, 0.00000000E+00, ] - [ 1.19234679E-12, 0.00000000E+00, -2.25307017E-05, ] pressure_GPa: -2.2066E-01 xred : - [ -1.5000E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5000E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.31340699E-03, -0.00000000E+00, -4.99999701E-03, ] - [ 1.31340699E-03, -0.00000000E+00, 4.99999700E-03, ] force_length_stats: {min: 5.16962357E-03, max: 5.16962358E-03, mean: 5.16962358E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401859 2 2.00000 1.17823650 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.50000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.50000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 1.50000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.00000E-03 2.98468E-03 (free atoms) -1.31340699109102E-03 -0.00000000000000E+00 -4.99999700756580E-03 1.31340699109102E-03 -0.00000000000000E+00 4.99999699776585E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.31340699109102E-02 0.00000000000000E+00 4.99999700756579E-02 -1.31340699109102E-02 -0.00000000000000E+00 -4.99999699776585E-02 Total energy (etotal) [Ha]= -7.62243543039909E-01 --- Iteration: ( 2/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76229530691454 -7.623E-01 1.109E-10 1.024E-02 6.233E-04 5.623E-03 ETOT 2 -0.76229652746630 -1.221E-06 1.152E-11 1.485E-03 4.526E-04 5.171E-03 ETOT 3 -0.76229666481121 -1.373E-07 4.470E-09 8.979E-05 2.166E-04 4.954E-03 ETOT 4 -0.76229666521679 -4.056E-10 2.682E-12 2.336E-06 1.851E-05 4.972E-03 ETOT 5 -0.76229666526106 -4.427E-11 6.555E-13 2.554E-07 1.479E-06 4.971E-03 At SCF step 5, forces are sufficiently converged : for the second time, max diff in force= 1.479E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.80367270E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25541089E-05 sigma(3 1)= -6.87538836E-08 sigma(3 3)= -2.25533536E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.427E-11, res2: 2.554E-07, residm: 6.555E-13, diffor: 1.479E-06, } etotal : -7.62296665E-01 entropy : 0.00000000E+00 fermie : -1.20465610E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.80367270E-05, 0.00000000E+00, -6.87538836E-08, ] - [ 0.00000000E+00, -2.25541089E-05, 0.00000000E+00, ] - [ -6.87538836E-08, 0.00000000E+00, -2.25533536E-05, ] pressure_GPa: -2.2487E-01 xred : - [ -1.5013E-01, 0.0000E+00, -5.0000E-04, Li] - [ 1.5013E-01, 0.0000E+00, 5.0000E-04, H] cartesian_forces: # hartree/bohr - [ -1.18103987E-03, -0.00000000E+00, -4.97110397E-03, ] - [ 1.18103987E-03, -0.00000000E+00, 4.97100066E-03, ] force_length_stats: {min: 5.10937401E-03, max: 5.10947452E-03, mean: 5.10942426E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21385802 2 2.00000 1.17796670 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.50131340699109E+00 0.00000000000000E+00 -4.99999700266582E-03 1.50131340699109E+00 0.00000000000000E+00 4.99999700266582E-03 Reduced coordinates (xred) -1.50131340699109E-01 0.00000000000000E+00 -4.99999700266582E-04 1.50131340699109E-01 0.00000000000000E+00 4.99999700266582E-04 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.97110E-03 2.94993E-03 (free atoms) -1.18103987462709E-03 -0.00000000000000E+00 -4.97110397083062E-03 1.18103987462709E-03 -0.00000000000000E+00 4.97100065793120E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.18103987462709E-02 0.00000000000000E+00 4.97110397083062E-02 -1.18103987462709E-02 -0.00000000000000E+00 -4.97100065793120E-02 Total energy (etotal) [Ha]= -7.62296665261061E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.31222E-05 Relative =-6.96895E-05 --- Iteration: ( 3/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.75413731732704 -7.541E-01 2.981E-07 1.583E+01 4.045E-02 4.543E-02 ETOT 2 -0.76240584560571 -8.269E-03 1.068E-07 2.290E+00 3.051E-02 1.492E-02 ETOT 3 -0.76339596968091 -9.901E-04 1.199E-05 1.904E-01 1.590E-02 1.140E-02 ETOT 4 -0.76340572100177 -9.751E-06 1.483E-07 2.329E-02 6.582E-04 1.074E-02 ETOT 5 -0.76340688388992 -1.163E-06 5.874E-08 1.744E-03 2.804E-04 1.069E-02 ETOT 6 -0.76340692048131 -3.659E-08 1.222E-09 1.165E-04 1.031E-04 1.069E-02 ETOT 7 -0.76340692554485 -5.064E-09 6.314E-10 8.607E-06 2.148E-05 1.069E-02 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 2.148E-05 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05699499E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.55664948E-05 sigma(3 1)= 5.20309674E-06 sigma(3 3)= -1.69667808E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.064E-09, res2: 8.607E-06, residm: 6.314E-10, diffor: 2.148E-05, } etotal : -7.63406926E-01 entropy : 0.00000000E+00 fermie : -1.14726049E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.05699499E-04, 0.00000000E+00, 5.20309674E-06, ] - [ 0.00000000E+00, -2.55664948E-05, 0.00000000E+00, ] - [ 5.20309674E-06, 0.00000000E+00, -1.69667808E-05, ] pressure_GPa: -6.1947E-01 xred : - [ -1.6054E-01, 0.0000E+00, -4.4119E-02, Li] - [ 1.6054E-01, 0.0000E+00, 4.4119E-02, H] cartesian_forces: # hartree/bohr - [ 1.06897953E-02, -0.00000000E+00, 1.20555798E-03, ] - [ -1.06897953E-02, -0.00000000E+00, -1.20323972E-03, ] force_length_stats: {min: 1.07573003E-02, max: 1.07575598E-02, mean: 1.07574301E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.15919388 2 2.00000 1.13823787 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.60542592023763E+00 0.00000000000000E+00 -4.41189166136587E-01 1.60542592023763E+00 0.00000000000000E+00 4.41189166136587E-01 Reduced coordinates (xred) -1.60542592023763E-01 0.00000000000000E+00 -4.41189166136587E-02 1.60542592023763E-01 0.00000000000000E+00 4.41189166136587E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.06898E-02 6.21081E-03 (free atoms) 1.06897953037577E-02 -0.00000000000000E+00 1.20555798119486E-03 -1.06897953037577E-02 -0.00000000000000E+00 -1.20323972079805E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.06897953037577E-01 -0.00000000000000E+00 -1.20555798119486E-02 1.06897953037577E-01 0.00000000000000E+00 1.20323972079805E-02 Total energy (etotal) [Ha]= -7.63406925544852E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.11026E-03 Relative =-1.45541E-03 --- Iteration: ( 4/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76269852402190 -7.627E-01 1.950E-07 2.802E+00 1.562E-02 1.683E-02 ETOT 2 -0.76387729981519 -1.179E-03 5.775E-09 3.603E-01 1.296E-02 7.768E-03 ETOT 3 -0.76401909891853 -1.418E-04 3.412E-06 1.870E-02 6.145E-03 5.461E-03 ETOT 4 -0.76401947621838 -3.773E-07 1.781E-08 2.015E-03 2.481E-04 5.647E-03 ETOT 5 -0.76401950646172 -3.024E-08 7.846E-09 3.888E-05 1.319E-04 5.695E-03 ETOT 6 -0.76401950924886 -2.787E-09 5.580E-10 4.854E-06 2.618E-05 5.670E-03 ETOT 7 -0.76401950928757 -3.871E-11 7.640E-11 1.108E-07 5.499E-07 5.670E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 5.499E-07 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.01549214E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.40166413E-05 sigma(3 1)= 2.27090067E-07 sigma(3 3)= -2.12436812E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.871E-11, res2: 1.108E-07, residm: 7.640E-11, diffor: 5.499E-07, } etotal : -7.64019509E-01 entropy : 0.00000000E+00 fermie : -1.17901235E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.01549214E-05, 0.00000000E+00, 2.27090067E-07, ] - [ 0.00000000E+00, -2.40166413E-05, 0.00000000E+00, ] - [ 2.27090067E-07, 0.00000000E+00, -2.12436812E-05, ] pressure_GPa: -4.4028E-01 xred : - [ -1.5580E-01, 0.0000E+00, -2.6698E-02, Li] - [ 1.5580E-01, 0.0000E+00, 2.6698E-02, H] cartesian_forces: # hartree/bohr - [ 5.66995769E-03, -0.00000000E+00, -2.08128081E-03, ] - [ -5.66995769E-03, -0.00000000E+00, 2.08186378E-03, ] force_length_stats: {min: 6.03987996E-03, max: 6.04008088E-03, mean: 6.03998042E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.17946114 2 2.00000 1.15795257 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.55804452375558E+00 0.00000000000000E+00 -2.66978341321269E-01 1.55804452375558E+00 0.00000000000000E+00 2.66978341321269E-01 Reduced coordinates (xred) -1.55804452375558E-01 0.00000000000000E+00 -2.66978341321269E-02 1.55804452375558E-01 0.00000000000000E+00 2.66978341321269E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.66996E-03 3.48718E-03 (free atoms) 5.66995768631263E-03 -0.00000000000000E+00 -2.08128080735771E-03 -5.66995768631263E-03 -0.00000000000000E+00 2.08186378394881E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.66995768631263E-02 -0.00000000000000E+00 2.08128080735771E-02 5.66995768631263E-02 -0.00000000000000E+00 -2.08186378394881E-02 Total energy (etotal) [Ha]= -7.64019509287571E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.12584E-04 Relative =-8.02112E-04 --- Iteration: ( 5/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76408570577183 -7.641E-01 6.871E-10 8.652E-02 2.829E-03 6.040E-03 ETOT 2 -0.76411745711288 -3.175E-05 6.233E-11 1.132E-02 2.229E-03 6.090E-03 ETOT 3 -0.76412101863180 -3.562E-06 8.940E-08 5.936E-04 1.025E-03 6.096E-03 ETOT 4 -0.76412102912535 -1.049E-08 9.887E-11 3.825E-05 5.591E-05 6.087E-03 ETOT 5 -0.76412102973677 -6.114E-10 2.356E-11 1.348E-06 1.733E-05 6.086E-03 At SCF step 5, forces are sufficiently converged : for the second time, max diff in force= 1.733E-05 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.07820488E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.41459739E-05 sigma(3 1)= 5.07749013E-07 sigma(3 3)= -2.07212889E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -6.114E-10, res2: 1.348E-06, residm: 2.356E-11, diffor: 1.733E-05, } etotal : -7.64121030E-01 entropy : 0.00000000E+00 fermie : -1.17627271E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.07820488E-05, 0.00000000E+00, 5.07749013E-07, ] - [ 0.00000000E+00, -2.41459739E-05, 0.00000000E+00, ] - [ 5.07749013E-07, 0.00000000E+00, -2.07212889E-05, ] pressure_GPa: -4.5029E-01 xred : - [ -1.5584E-01, 0.0000E+00, -2.9497E-02, Li] - [ 1.5584E-01, 0.0000E+00, 2.9497E-02, H] cartesian_forces: # hartree/bohr - [ 6.08566722E-03, -0.00000000E+00, -1.70931770E-03, ] - [ -6.08566722E-03, -0.00000000E+00, 1.71053947E-03, ] force_length_stats: {min: 6.32116386E-03, max: 6.32149435E-03, mean: 6.32132910E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.17960540 2 2.00000 1.15892709 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.55844061830137E+00 0.00000000000000E+00 -2.94974199763186E-01 1.55844061830137E+00 0.00000000000000E+00 2.94974199763186E-01 Reduced coordinates (xred) -1.55844061830137E-01 0.00000000000000E+00 -2.94974199763186E-02 1.55844061830137E-01 0.00000000000000E+00 2.94974199763186E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.08567E-03 3.64962E-03 (free atoms) 6.08566722249708E-03 -0.00000000000000E+00 -1.70931769503159E-03 -6.08566722249708E-03 -0.00000000000000E+00 1.71053947129958E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.08566722249708E-02 -0.00000000000000E+00 1.70931769503159E-02 6.08566722249708E-02 -0.00000000000000E+00 -1.71053947129958E-02 Total energy (etotal) [Ha]= -7.64121029736770E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.01520E-04 Relative =-1.32868E-04 --- Iteration: ( 6/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76364687545397 -7.636E-01 9.296E-08 2.030E+00 1.487E-02 1.658E-02 ETOT 2 -0.76455726374724 -9.104E-04 9.424E-09 2.890E-01 1.155E-02 8.261E-03 ETOT 3 -0.76465863919297 -1.014E-04 2.401E-06 1.952E-02 5.191E-03 7.240E-03 ETOT 4 -0.76465909071428 -4.515E-07 1.044E-08 4.727E-03 8.290E-05 7.219E-03 ETOT 5 -0.76465915057568 -5.986E-08 2.681E-09 4.890E-05 1.706E-04 7.227E-03 ETOT 6 -0.76465915600911 -5.433E-09 1.387E-09 8.558E-06 2.091E-05 7.222E-03 ETOT 7 -0.76465915602869 -1.958E-11 2.273E-11 1.921E-07 1.822E-06 7.222E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 1.822E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.75963902E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.46147281E-05 sigma(3 1)= 1.71132189E-06 sigma(3 3)= -1.66864671E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.958E-11, res2: 1.921E-07, residm: 2.273E-11, diffor: 1.822E-06, } etotal : -7.64659156E-01 entropy : 0.00000000E+00 fermie : -1.16322273E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 8.75963902E-05, 0.00000000E+00, 1.71132189E-06, ] - [ 0.00000000E+00, -2.46147281E-05, 0.00000000E+00, ] - [ 1.71132189E-06, 0.00000000E+00, -1.66864671E-05, ] pressure_GPa: -4.5402E-01 xred : - [ -1.5362E-01, 0.0000E+00, -4.4219E-02, Li] - [ 1.5362E-01, 0.0000E+00, 4.4219E-02, H] cartesian_forces: # hartree/bohr - [ 7.22201559E-03, -0.00000000E+00, 8.20205793E-05, ] - [ -7.22201559E-03, -0.00000000E+00, -7.94148856E-05, ] force_length_stats: {min: 7.22245220E-03, max: 7.22248133E-03, mean: 7.22246677E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18036924 2 2.00000 1.15963799 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.53618412100981E+00 0.00000000000000E+00 -4.42192234923007E-01 1.53618412100981E+00 0.00000000000000E+00 4.42192234923007E-01 Reduced coordinates (xred) -1.53618412100981E-01 0.00000000000000E+00 -4.42192234923007E-02 1.53618412100981E-01 0.00000000000000E+00 4.42192234923007E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.22202E-03 4.16989E-03 (free atoms) 7.22201558631667E-03 -0.00000000000000E+00 8.20205793180054E-05 -7.22201558631667E-03 -0.00000000000000E+00 -7.94148856322690E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.22201558631668E-02 -0.00000000000000E+00 -8.20205793180054E-04 7.22201558631668E-02 0.00000000000000E+00 7.94148856322690E-04 Total energy (etotal) [Ha]= -7.64659156028690E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.38126E-04 Relative =-7.03994E-04 --- Iteration: ( 7/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76446675886184 -7.645E-01 4.228E-07 1.673E+00 1.230E-02 1.376E-02 ETOT 2 -0.76516580724719 -6.990E-04 4.472E-08 2.125E-01 9.165E-03 8.853E-03 ETOT 3 -0.76524044606836 -7.464E-05 1.328E-06 1.731E-02 4.026E-03 6.765E-03 ETOT 4 -0.76524073288600 -2.868E-07 2.600E-08 1.712E-03 1.177E-04 6.820E-03 ETOT 5 -0.76524075318753 -2.030E-08 4.472E-09 4.275E-05 7.135E-05 6.849E-03 ETOT 6 -0.76524075604767 -2.860E-09 1.717E-09 4.474E-06 8.229E-06 6.841E-03 ETOT 7 -0.76524075610049 -5.281E-11 1.038E-10 8.492E-08 1.649E-06 6.839E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 1.649E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.73552766E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.47071358E-05 sigma(3 1)= 1.39571691E-06 sigma(3 3)= -1.22886192E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.281E-11, res2: 8.492E-08, residm: 1.038E-10, diffor: 1.649E-06, } etotal : -7.65240756E-01 entropy : 0.00000000E+00 fermie : -1.15657795E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.73552766E-05, 0.00000000E+00, 1.39571691E-06, ] - [ 0.00000000E+00, -2.47071358E-05, 0.00000000E+00, ] - [ 1.39571691E-06, 0.00000000E+00, -1.22886192E-05, ] pressure_GPa: -3.9581E-01 xred : - [ -1.4864E-01, 0.0000E+00, -5.5694E-02, Li] - [ 1.4864E-01, 0.0000E+00, 5.5694E-02, H] cartesian_forces: # hartree/bohr - [ 6.83921358E-03, -0.00000000E+00, 8.92550072E-04, ] - [ -6.83921358E-03, -0.00000000E+00, -8.95060589E-04, ] force_length_stats: {min: 6.89720871E-03, max: 6.89753404E-03, mean: 6.89737137E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18056283 2 2.00000 1.16211520 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.48635469932948E+00 0.00000000000000E+00 -5.56942559630160E-01 1.48635469932948E+00 0.00000000000000E+00 5.56942559630160E-01 Reduced coordinates (xred) -1.48635469932948E-01 0.00000000000000E+00 -5.56942559630160E-02 1.48635469932948E-01 0.00000000000000E+00 5.56942559630160E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.83921E-03 3.98220E-03 (free atoms) 6.83921357512177E-03 -0.00000000000000E+00 8.92550072137810E-04 -6.83921357512177E-03 -0.00000000000000E+00 -8.95060589067811E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.83921357512177E-02 -0.00000000000000E+00 -8.92550072137810E-03 6.83921357512177E-02 0.00000000000000E+00 8.95060589067811E-03 Total energy (etotal) [Ha]= -7.65240756100485E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.81600E-04 Relative =-7.60311E-04 --- Iteration: ( 8/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76286294550769 -7.629E-01 2.379E-05 7.682E+00 2.708E-02 2.659E-02 ETOT 2 -0.76624003871123 -3.377E-03 1.102E-08 1.045E+00 1.825E-02 1.138E-02 ETOT 3 -0.76662092424823 -3.809E-04 6.512E-06 7.660E-02 8.520E-03 4.351E-03 ETOT 4 -0.76662219031898 -1.266E-06 8.210E-09 9.595E-03 3.247E-04 4.535E-03 ETOT 5 -0.76662243117474 -2.409E-07 8.569E-09 2.003E-04 5.801E-05 4.516E-03 ETOT 6 -0.76662243879374 -7.619E-09 5.071E-09 2.066E-05 6.834E-06 4.523E-03 ETOT 7 -0.76662243927223 -4.785E-10 3.372E-10 4.832E-07 5.706E-06 4.517E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 5.706E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.81554328E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.44784102E-05 sigma(3 1)= -3.09518202E-06 sigma(3 3)= -2.10140337E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.785E-10, res2: 4.832E-07, residm: 3.372E-10, diffor: 5.706E-06, } etotal : -7.66622439E-01 entropy : 0.00000000E+00 fermie : -1.15098181E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.81554328E-05, 0.00000000E+00, -3.09518202E-06, ] - [ 0.00000000E+00, -2.44784102E-05, 0.00000000E+00, ] - [ -3.09518202E-06, 0.00000000E+00, -2.10140337E-06, ] pressure_GPa: -2.1159E-01 xred : - [ -1.3311E-01, 0.0000E+00, -7.7684E-02, Li] - [ 1.3311E-01, 0.0000E+00, 7.7684E-02, H] cartesian_forces: # hartree/bohr - [ 4.51735879E-03, -0.00000000E+00, 3.72295966E-04, ] - [ -4.51735879E-03, -0.00000000E+00, -3.69443936E-04, ] force_length_stats: {min: 4.53244076E-03, max: 4.53267413E-03, mean: 4.53255744E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18958563 2 2.00000 1.16636438 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.33109583421959E+00 0.00000000000000E+00 -7.76840390905323E-01 1.33109583421959E+00 0.00000000000000E+00 7.76840390905323E-01 Reduced coordinates (xred) -1.33109583421959E-01 0.00000000000000E+00 -7.76840390905323E-02 1.33109583421959E-01 0.00000000000000E+00 7.76840390905323E-02 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.51736E-03 2.61687E-03 (free atoms) 4.51735879119155E-03 -0.00000000000000E+00 3.72295965822469E-04 -4.51735879119155E-03 -0.00000000000000E+00 -3.69443935569731E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.51735879119155E-02 -0.00000000000000E+00 -3.72295965822469E-03 4.51735879119155E-02 0.00000000000000E+00 3.69443935569731E-03 Total energy (etotal) [Ha]= -7.66622439272235E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.38168E-03 Relative =-1.80393E-03 --- Iteration: ( 9/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74674371081241 -7.467E-01 6.720E-07 3.929E+01 5.099E-02 5.062E-02 ETOT 2 -0.76643104545208 -1.969E-02 1.187E-03 6.618E+00 3.772E-02 2.699E-02 ETOT 3 -0.76920264706778 -2.772E-03 7.184E-05 8.519E-01 2.217E-02 1.180E-02 ETOT 4 -0.76923531530849 -3.267E-05 4.695E-05 1.423E-01 2.178E-03 1.166E-02 ETOT 5 -0.76924416296724 -8.848E-06 1.026E-05 9.821E-03 8.219E-04 1.084E-02 ETOT 6 -0.76924453453683 -3.716E-07 1.946E-06 1.694E-03 1.419E-04 1.098E-02 ETOT 7 -0.76924456473124 -3.019E-08 4.022E-07 7.339E-05 5.637E-05 1.104E-02 ETOT 8 -0.76924456948193 -4.751E-09 6.979E-08 1.068E-05 2.671E-05 1.101E-02 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 2.671E-05 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.16112027E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.69709787E-05 sigma(3 1)= 1.13781978E-05 sigma(3 3)= 6.61665115E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.751E-09, res2: 1.068E-05, residm: 6.979E-08, diffor: 2.671E-05, } etotal : -7.69244569E-01 entropy : 0.00000000E+00 fermie : -1.09989897E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.16112027E-05, 0.00000000E+00, 1.13781978E-05, ] - [ 0.00000000E+00, -2.69709787E-05, 0.00000000E+00, ] - [ 1.13781978E-05, 0.00000000E+00, 6.61665115E-05, ] pressure_GPa: -4.9826E-01 xred : - [ -9.2602E-02, 0.0000E+00, -1.3902E-01, Li] - [ 9.2602E-02, 0.0000E+00, 1.3902E-01, H] cartesian_forces: # hartree/bohr - [ 1.10083421E-02, -0.00000000E+00, 7.17213240E-03, ] - [ -1.10083421E-02, -0.00000000E+00, -7.17430725E-03, ] force_length_stats: {min: 1.31386103E-02, max: 1.31397976E-02, mean: 1.31392039E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.15924120 2 2.00000 1.14080968 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -9.26016848403376E-01 0.00000000000000E+00 -1.39016297728842E+00 9.26016848403376E-01 0.00000000000000E+00 1.39016297728842E+00 Reduced coordinates (xred) -9.26016848403376E-02 0.00000000000000E+00 -1.39016297728842E-01 9.26016848403376E-02 0.00000000000000E+00 1.39016297728842E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10083E-02 7.58592E-03 (free atoms) 1.10083421397780E-02 -0.00000000000000E+00 7.17213240180344E-03 -1.10083421397780E-02 -0.00000000000000E+00 -7.17430724757893E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.10083421397780E-01 -0.00000000000000E+00 -7.17213240180344E-02 1.10083421397780E-01 0.00000000000000E+00 7.17430724757893E-02 Total energy (etotal) [Ha]= -7.69244569481931E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.62213E-03 Relative =-3.41453E-03 --- Iteration: (10/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 10, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74748640878712 -7.475E-01 2.293E-05 3.844E+01 4.798E-02 4.080E-02 ETOT 2 -0.76786980683394 -2.038E-02 3.832E-08 5.865E+00 3.542E-02 1.947E-02 ETOT 3 -0.77010444904187 -2.235E-03 3.071E-05 5.728E-01 1.643E-02 1.269E-02 ETOT 4 -0.77014235125073 -3.790E-05 1.700E-06 6.730E-02 2.224E-03 1.047E-02 ETOT 5 -0.77014641323381 -4.062E-06 2.732E-07 4.279E-03 5.400E-04 1.033E-02 ETOT 6 -0.77014674315397 -3.299E-07 1.348E-09 5.912E-04 1.804E-04 1.026E-02 ETOT 7 -0.77014675567247 -1.252E-08 9.456E-10 6.149E-05 3.735E-05 1.026E-02 ETOT 8 -0.77014675677593 -1.103E-09 8.824E-11 4.815E-06 3.323E-06 1.026E-02 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 3.323E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.15705446E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.84207295E-05 sigma(3 1)= 9.08821109E-06 sigma(3 3)= 1.67801192E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 10, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.103E-09, res2: 4.815E-06, residm: 8.824E-11, diffor: 3.323E-06, } etotal : -7.70146757E-01 entropy : 0.00000000E+00 fermie : -1.09659073E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.15705446E-05, 0.00000000E+00, 9.08821109E-06, ] - [ 0.00000000E+00, -2.84207295E-05, 0.00000000E+00, ] - [ 9.08821109E-06, 0.00000000E+00, 1.67801192E-04, ] pressure_GPa: -1.1554E+00 xred : - [ -3.7909E-02, 0.0000E+00, -1.9208E-01, Li] - [ 3.7909E-02, 0.0000E+00, 1.9208E-01, H] cartesian_forces: # hartree/bohr - [ 7.23565081E-03, -0.00000000E+00, 1.02524847E-02, ] - [ -7.23565081E-03, -0.00000000E+00, -1.02595907E-02, ] force_length_stats: {min: 1.25486288E-02, max: 1.25544353E-02, mean: 1.25515320E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.09962218 2 2.00000 1.07818962 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -3.79091656911299E-01 0.00000000000000E+00 -1.92083733419304E+00 3.79091656911299E-01 0.00000000000000E+00 1.92083733419304E+00 Reduced coordinates (xred) -3.79091656911299E-02 0.00000000000000E+00 -1.92083733419304E-01 3.79091656911299E-02 0.00000000000000E+00 1.92083733419304E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02596E-02 7.24663E-03 (free atoms) 7.23565080584227E-03 -0.00000000000000E+00 1.02524846919838E-02 -7.23565080584227E-03 -0.00000000000000E+00 -1.02595907308906E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.23565080584227E-02 -0.00000000000000E+00 -1.02524846919838E-01 7.23565080584227E-02 0.00000000000000E+00 1.02595907308906E-01 Total energy (etotal) [Ha]= -7.70146756775934E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.02187E-04 Relative =-1.17214E-03 --- Iteration: (11/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 11, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76964316841584 -7.696E-01 6.949E-06 1.315E+01 3.709E-02 4.735E-02 ETOT 2 -0.77466142065605 -5.018E-03 5.496E-08 1.941E+00 3.064E-02 1.671E-02 ETOT 3 -0.77522512788267 -5.637E-04 8.022E-06 8.425E-02 1.466E-02 5.858E-03 ETOT 4 -0.77522950591973 -4.378E-06 2.533E-07 6.041E-03 1.421E-03 5.783E-03 ETOT 5 -0.77522972132321 -2.154E-07 6.133E-08 1.387E-04 3.230E-04 5.782E-03 ETOT 6 -0.77522972370186 -2.379E-09 1.095E-09 1.017E-05 7.202E-06 5.774E-03 ETOT 7 -0.77522972399234 -2.905E-10 2.263E-10 5.311E-07 8.203E-06 5.774E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 8.203E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57675657E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.49856705E-05 sigma(3 1)= 3.10774786E-06 sigma(3 3)= 9.17704816E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 11, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.905E-10, res2: 5.311E-07, residm: 2.263E-10, diffor: 8.203E-06, } etotal : -7.75229724E-01 entropy : 0.00000000E+00 fermie : -1.15604677E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.57675657E-05, 0.00000000E+00, 3.10774786E-06, ] - [ 0.00000000E+00, -2.49856705E-05, 0.00000000E+00, ] - [ 3.10774786E-06, 0.00000000E+00, 9.17704816E-05, ] pressure_GPa: -5.0033E-01 xred : - [ -4.6926E-02, 0.0000E+00, -1.5494E-01, Li] - [ 4.6926E-02, 0.0000E+00, 1.5494E-01, H] cartesian_forces: # hartree/bohr - [ 5.77427315E-03, -0.00000000E+00, 3.47241886E-03, ] - [ -5.77427315E-03, -0.00000000E+00, -3.48091566E-03, ] force_length_stats: {min: 6.73794651E-03, max: 6.74232929E-03, mean: 6.74013790E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.17071723 2 2.00000 1.15372075 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -4.69256206046773E-01 0.00000000000000E+00 -1.54939356317986E+00 4.69256206046772E-01 0.00000000000000E+00 1.54939356317986E+00 Reduced coordinates (xred) -4.69256206046773E-02 0.00000000000000E+00 -1.54939356317986E-01 4.69256206046772E-02 0.00000000000000E+00 1.54939356317986E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.77427E-03 3.89142E-03 (free atoms) 5.77427315088393E-03 -0.00000000000000E+00 3.47241885823401E-03 -5.77427315088393E-03 -0.00000000000000E+00 -3.48091566009032E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.77427315088393E-02 -0.00000000000000E+00 -3.47241885823401E-02 5.77427315088393E-02 0.00000000000000E+00 3.48091566009032E-02 Total energy (etotal) [Ha]= -7.75229723992342E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.08297E-03 Relative =-6.57829E-03 --- Iteration: (12/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 12, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.77330676128457 -7.733E-01 2.689E-07 7.442E+00 2.837E-02 3.414E-02 ETOT 2 -0.77663450981068 -3.328E-03 1.216E-08 1.021E+00 2.244E-02 1.171E-02 ETOT 3 -0.77705181916721 -4.173E-04 1.183E-05 5.178E-02 1.097E-02 5.492E-03 ETOT 4 -0.77705310352722 -1.284E-06 4.163E-08 1.101E-02 2.814E-04 5.306E-03 ETOT 5 -0.77705333663845 -2.331E-07 5.329E-08 1.469E-04 1.511E-04 5.230E-03 ETOT 6 -0.77705334215148 -5.513E-09 2.032E-09 2.175E-05 3.229E-05 5.247E-03 ETOT 7 -0.77705334245152 -3.000E-10 5.928E-10 1.916E-07 8.976E-06 5.246E-03 At SCF step 7, forces are sufficiently converged : for the second time, max diff in force= 8.976E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.18238173E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.27691064E-05 sigma(3 1)= -2.05310009E-06 sigma(3 3)= 6.92771552E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 12, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.000E-10, res2: 1.916E-07, residm: 5.928E-10, diffor: 8.976E-06, } etotal : -7.77053342E-01 entropy : 0.00000000E+00 fermie : -1.19991741E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.18238173E-05, 0.00000000E+00, -2.05310009E-06, ] - [ 0.00000000E+00, -2.27691064E-05, 0.00000000E+00, ] - [ -2.05310009E-06, 0.00000000E+00, 6.92771552E-05, ] pressure_GPa: -2.4208E-01 xred : - [ -1.7241E-02, 0.0000E+00, -1.4997E-01, Li] - [ 1.7241E-02, 0.0000E+00, 1.4997E-01, H] cartesian_forces: # hartree/bohr - [ 1.14384077E-03, -0.00000000E+00, -5.24624207E-03, ] - [ -1.14384077E-03, -0.00000000E+00, 5.23641546E-03, ] force_length_stats: {min: 5.35988979E-03, max: 5.36949044E-03, mean: 5.36469011E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.20603684 2 2.00000 1.17649701 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.72412393786857E-01 0.00000000000000E+00 -1.49969119771842E+00 1.72412393786856E-01 0.00000000000000E+00 1.49969119771842E+00 Reduced coordinates (xred) -1.72412393786857E-02 0.00000000000000E+00 -1.49969119771842E-01 1.72412393786856E-02 0.00000000000000E+00 1.49969119771842E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.24624E-03 3.09731E-03 (free atoms) 1.14384077057582E-03 -0.00000000000000E+00 -5.24624206830172E-03 -1.14384077057582E-03 -0.00000000000000E+00 5.23641546077111E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.14384077057582E-02 -0.00000000000000E+00 5.24624206830172E-02 1.14384077057582E-02 -0.00000000000000E+00 -5.23641546077111E-02 Total energy (etotal) [Ha]= -7.77053342451521E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.82362E-03 Relative =-2.34960E-03 --- Iteration: (13/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 13, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.75078153126489 -7.508E-01 1.896E-06 3.412E+01 3.558E-02 3.672E-02 ETOT 2 -0.76985286165177 -1.907E-02 2.370E-08 4.853E+00 3.141E-02 8.737E-03 ETOT 3 -0.77186996925201 -2.017E-03 2.177E-05 4.529E-01 1.542E-02 1.288E-02 ETOT 4 -0.77190614778280 -3.618E-05 5.945E-07 4.788E-02 2.346E-03 1.053E-02 ETOT 5 -0.77191027761148 -4.130E-06 8.396E-08 5.088E-03 5.780E-04 1.038E-02 ETOT 6 -0.77191054395737 -2.663E-07 8.577E-10 4.426E-04 2.372E-04 1.029E-02 ETOT 7 -0.77191055605821 -1.210E-08 1.475E-09 5.118E-05 1.894E-05 1.028E-02 ETOT 8 -0.77191055687291 -8.147E-10 4.238E-11 4.258E-06 3.700E-06 1.028E-02 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 3.700E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.91795472E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.76681029E-05 sigma(3 1)= -9.70258245E-06 sigma(3 3)= 1.48188339E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 13, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -8.147E-10, res2: 4.258E-06, residm: 4.238E-11, diffor: 3.700E-06, } etotal : -7.71910557E-01 entropy : 0.00000000E+00 fermie : -1.10933494E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.91795472E-05, 0.00000000E+00, -9.70258245E-06, ] - [ 0.00000000E+00, -2.76681029E-05, 0.00000000E+00, ] - [ -9.70258245E-06, 0.00000000E+00, 1.48188339E-04, ] pressure_GPa: -9.9385E-01 xred : - [ 4.2108E-02, 0.0000E+00, -1.8058E-01, Li] - [ -4.2108E-02, 0.0000E+00, 1.8058E-01, H] cartesian_forces: # hartree/bohr - [ -7.59073096E-03, -0.00000000E+00, 1.02778572E-02, ] - [ 7.59073096E-03, -0.00000000E+00, -1.02809228E-02, ] force_length_stats: {min: 1.27770710E-02, max: 1.27795372E-02, mean: 1.27783041E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.11674184 2 2.00000 1.09791825 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 4.21077181318203E-01 0.00000000000000E+00 -1.80584845237749E+00 -4.21077181318204E-01 0.00000000000000E+00 1.80584845237750E+00 Reduced coordinates (xred) 4.21077181318203E-02 0.00000000000000E+00 -1.80584845237749E-01 -4.21077181318204E-02 0.00000000000000E+00 1.80584845237750E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.02809E-02 7.37756E-03 (free atoms) -7.59073095703410E-03 -0.00000000000000E+00 1.02778571510580E-02 7.59073095703410E-03 -0.00000000000000E+00 -1.02809227913617E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.59073095703410E-02 -0.00000000000000E+00 -1.02778571510580E-01 -7.59073095703410E-02 -0.00000000000000E+00 1.02809227913617E-01 Total energy (etotal) [Ha]= -7.71910556872910E-01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.14279E-03 Relative = 6.64029E-03 --- Iteration: (14/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 14, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.76951189571488 -7.695E-01 2.970E-06 1.626E+01 2.985E-02 3.744E-02 ETOT 2 -0.77668238490269 -7.170E-03 2.686E-08 2.325E+00 2.535E-02 1.209E-02 ETOT 3 -0.77761079047104 -9.284E-04 1.750E-05 1.602E-01 1.311E-02 1.025E-03 ETOT 4 -0.77761623605792 -5.446E-06 4.166E-08 1.084E-02 7.266E-04 1.285E-03 ETOT 5 -0.77761658305447 -3.470E-07 1.282E-09 6.170E-04 7.319E-05 1.212E-03 ETOT 6 -0.77761662571702 -4.266E-08 1.990E-09 5.016E-05 6.989E-05 1.142E-03 ETOT 7 -0.77761662618761 -4.706E-10 6.725E-11 2.154E-06 6.715E-06 1.140E-03 ETOT 8 -0.77761662658295 -3.953E-10 4.144E-11 3.680E-07 9.301E-06 1.140E-03 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 9.301E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.37745326E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.39772512E-05 sigma(3 1)= 1.48908272E-07 sigma(3 3)= 9.77430529E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 14, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.953E-10, res2: 3.680E-07, residm: 4.144E-11, diffor: 9.301E-06, } etotal : -7.77616627E-01 entropy : 0.00000000E+00 fermie : -1.18304375E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.37745326E-05, 0.00000000E+00, 1.48908272E-07, ] - [ 0.00000000E+00, -2.39772512E-05, 0.00000000E+00, ] - [ 1.48908272E-07, 0.00000000E+00, 9.77430529E-05, ] pressure_GPa: -4.9026E-01 xred : - [ -7.1385E-03, 0.0000E+00, -1.5900E-01, Li] - [ 7.1385E-03, 0.0000E+00, 1.5900E-01, H] cartesian_forces: # hartree/bohr - [ 8.25935565E-04, -0.00000000E+00, 1.13430031E-03, ] - [ -8.25935565E-04, -0.00000000E+00, -1.13960057E-03, ] force_length_stats: {min: 1.40314174E-03, max: 1.40742993E-03, mean: 1.40528584E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18166562 2 2.00000 1.15877999 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.13854403123571E-02 0.00000000000000E+00 -1.58996415804604E+00 7.13854403123562E-02 0.00000000000000E+00 1.58996415804604E+00 Reduced coordinates (xred) -7.13854403123571E-03 0.00000000000000E+00 -1.58996415804604E-01 7.13854403123562E-03 0.00000000000000E+00 1.58996415804604E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13960E-03 8.11343E-04 (free atoms) 8.25935565177694E-04 -0.00000000000000E+00 1.13430030915379E-03 -8.25935565177694E-04 -0.00000000000000E+00 -1.13960056712815E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.25935565177694E-03 -0.00000000000000E+00 -1.13430030915379E-02 8.25935565177694E-03 0.00000000000000E+00 1.13960056712815E-02 Total energy (etotal) [Ha]= -7.77616626582949E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.70607E-03 Relative =-7.36492E-03 --- Iteration: (15/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 15, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.77761537396873 -7.776E-01 1.189E-08 1.657E-01 3.006E-03 3.832E-03 ETOT 2 -0.77766839846320 -5.302E-05 1.824E-10 2.076E-02 2.394E-03 1.438E-03 ETOT 3 -0.77767442717700 -6.029E-06 1.545E-07 1.669E-03 1.042E-03 3.957E-04 ETOT 4 -0.77767445245527 -2.528E-08 2.769E-09 1.772E-04 4.804E-05 3.949E-04 ETOT 5 -0.77767445367148 -1.216E-09 8.637E-11 4.922E-06 2.531E-05 4.202E-04 ETOT 6 -0.77767445387163 -2.001E-10 5.905E-11 4.231E-07 5.821E-06 4.166E-04 ETOT 7 -0.77767445387469 -3.057E-12 4.242E-12 1.052E-08 6.219E-07 4.161E-04 ETOT 8 -0.77767445387555 -8.589E-13 1.304E-13 6.262E-10 4.394E-07 4.158E-04 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 4.394E-07 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.37029818E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.37597976E-05 sigma(3 1)= -1.87538424E-10 sigma(3 3)= 9.36543747E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 15, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -8.589E-13, res2: 6.262E-10, residm: 1.304E-13, diffor: 4.394E-07, } etotal : -7.77674454E-01 entropy : 0.00000000E+00 fermie : -1.18662466E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.37029818E-05, 0.00000000E+00, -1.87538424E-10, ] - [ 0.00000000E+00, -2.37597976E-05, 0.00000000E+00, ] - [ -1.87538424E-10, 0.00000000E+00, 9.36543747E-05, ] pressure_GPa: -4.5300E-01 xred : - [ -3.8279E-03, 0.0000E+00, -1.5771E-01, Li] - [ 3.8279E-03, 0.0000E+00, 1.5771E-01, H] cartesian_forces: # hartree/bohr - [ 4.15835596E-04, -0.00000000E+00, 1.78229764E-04, ] - [ -4.15835596E-04, -0.00000000E+00, -1.87168794E-04, ] force_length_stats: {min: 4.52421366E-04, max: 4.56016887E-04, mean: 4.54219126E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18413526 2 2.00000 1.16098266 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -3.82790364097313E-02 0.00000000000000E+00 -1.57712809713733E+00 3.82790364097303E-02 0.00000000000000E+00 1.57712809713733E+00 Reduced coordinates (xred) -3.82790364097313E-03 0.00000000000000E+00 -1.57712809713733E-01 3.82790364097303E-03 0.00000000000000E+00 1.57712809713733E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.15836E-04 2.62246E-04 (free atoms) 4.15835596452563E-04 -0.00000000000000E+00 1.78229764393047E-04 -4.15835596452563E-04 -0.00000000000000E+00 -1.87168794247433E-04 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.15835596452563E-03 -0.00000000000000E+00 -1.78229764393047E-03 4.15835596452563E-03 0.00000000000000E+00 1.87168794247433E-03 Total energy (etotal) [Ha]= -7.77674453875545E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.78273E-05 Relative =-7.43620E-05 --- Iteration: (16/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 16, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.77763463776840 -7.776E-01 1.550E-09 1.208E-01 3.369E-03 3.785E-03 ETOT 2 -0.77768466941835 -5.003E-05 8.731E-11 2.223E-02 2.631E-03 1.154E-03 ETOT 3 -0.77769050793816 -5.839E-06 1.127E-07 7.139E-03 1.105E-03 4.877E-05 ETOT 4 -0.77769054919985 -4.126E-08 3.706E-09 6.216E-04 2.854E-05 7.731E-05 ETOT 5 -0.77769055898127 -9.781E-09 2.593E-10 1.184E-04 5.431E-05 4.571E-05 ETOT 6 -0.77769055904883 -6.757E-11 3.053E-11 3.980E-05 2.014E-06 4.496E-05 ETOT 7 -0.77769055910939 -6.056E-11 1.093E-12 1.080E-06 5.379E-06 4.558E-05 ETOT 8 -0.77769055910901 3.840E-13 7.398E-14 4.209E-06 6.037E-08 4.554E-05 ETOT 9 -0.77769055910962 -6.087E-13 3.842E-14 3.990E-08 3.081E-07 4.552E-05 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 3.081E-07 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.37260516E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.37262809E-05 sigma(3 1)= -7.68697876E-10 sigma(3 3)= 9.31381116E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 16, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -6.087E-13, res2: 3.990E-08, residm: 3.842E-14, diffor: 3.081E-07, } etotal : -7.77690559E-01 entropy : 0.00000000E+00 fermie : -1.18722109E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.37260516E-05, 0.00000000E+00, -7.68697876E-10, ] - [ 0.00000000E+00, -2.37262809E-05, 0.00000000E+00, ] - [ -7.68697876E-10, 0.00000000E+00, 9.31381116E-05, ] pressure_GPa: -4.4804E-01 xred : - [ -2.4311E-04, 0.0000E+00, -1.5756E-01, Li] - [ 2.4311E-04, 0.0000E+00, 1.5756E-01, H] cartesian_forces: # hartree/bohr - [ 2.61225415E-05, -0.00000000E+00, 3.50414265E-05, ] - [ -2.61225415E-05, -0.00000000E+00, -4.55226664E-05, ] force_length_stats: {min: 4.37068501E-05, max: 5.24852391E-05, mean: 4.80960446E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18514646 2 2.00000 1.16302376 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.43105484273895E-03 0.00000000000000E+00 -1.57564976079154E+00 2.43105484273792E-03 0.00000000000000E+00 1.57564976079154E+00 Reduced coordinates (xred) -2.43105484273895E-04 0.00000000000000E+00 -1.57564976079154E-01 2.43105484273792E-04 0.00000000000000E+00 1.57564976079154E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.55227E-05 2.78837E-05 (free atoms) 2.61225415046990E-05 -0.00000000000000E+00 3.50414264642894E-05 -2.61225415046990E-05 -0.00000000000000E+00 -4.55226663547203E-05 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.61225415046990E-04 -0.00000000000000E+00 -3.50414264642894E-04 2.61225415046990E-04 0.00000000000000E+00 4.55226663547203E-04 Total energy (etotal) [Ha]= -7.77690559109618E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.61052E-05 Relative =-2.07093E-05 --- Iteration: (17/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 17, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.77769038000845 -7.777E-01 2.341E-11 1.026E-03 2.223E-04 2.484E-04 ETOT 2 -0.77769061798784 -2.380E-07 1.194E-12 3.556E-04 1.733E-04 7.505E-05 ETOT 3 -0.77769064415391 -2.617E-08 4.638E-10 1.950E-04 6.168E-05 1.337E-05 ETOT 4 -0.77769064537253 -1.219E-09 5.503E-11 1.634E-05 5.464E-06 9.858E-06 ETOT 5 -0.77769064553133 -1.588E-10 4.341E-12 2.171E-06 5.742E-06 7.141E-06 ETOT 6 -0.77769064553821 -6.882E-12 5.426E-13 5.363E-08 1.028E-06 6.629E-06 ETOT 7 -0.77769064553901 -7.997E-13 7.313E-14 2.431E-08 2.997E-07 6.506E-06 ETOT 8 -0.77769064553902 -5.884E-15 5.878E-16 1.687E-08 3.797E-09 6.510E-06 ETOT 9 -0.77769064553903 -7.105E-15 2.354E-15 4.052E-09 8.931E-09 6.501E-06 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 8.931E-09 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.37179354E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.37179356E-05 sigma(3 1)= -3.12238067E-11 sigma(3 3)= 9.29633450E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 17, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -7.105E-15, res2: 4.052E-09, residm: 2.354E-15, diffor: 8.931E-09, } etotal : -7.77690646E-01 entropy : 0.00000000E+00 fermie : -1.18734778E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.37179354E-05, 0.00000000E+00, -3.12238067E-11, ] - [ 0.00000000E+00, -2.37179356E-05, 0.00000000E+00, ] - [ -3.12238067E-11, 0.00000000E+00, 9.29633450E-05, ] pressure_GPa: -4.4649E-01 xred : - [ -7.7763E-06, 0.0000E+00, -1.5751E-01, Li] - [ 7.7763E-06, 0.0000E+00, 1.5751E-01, H] cartesian_forces: # hartree/bohr - [ 8.33698639E-07, -0.00000000E+00, -4.06412706E-06, ] - [ -8.33698639E-07, -0.00000000E+00, -6.50135452E-06, ] force_length_stats: {min: 4.14875670E-06, max: 6.55459107E-06, mean: 5.35167388E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.18516430 2 2.00000 1.16268318 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.77630617728604E-05 0.00000000000000E+00 -1.57509587929225E+00 7.77630617718301E-05 0.00000000000000E+00 1.57509587929225E+00 Reduced coordinates (xred) -7.77630617728604E-06 0.00000000000000E+00 -1.57509587929225E-01 7.77630617718301E-06 0.00000000000000E+00 1.57509587929225E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.50135E-06 3.16688E-06 (free atoms) 8.33698638760591E-07 -0.00000000000000E+00 -4.06412705911651E-06 -8.33698638760591E-07 -0.00000000000000E+00 -6.50135452327572E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) -8.33698638760591E-06 -0.00000000000000E+00 4.06412705911651E-05 8.33698638760591E-06 0.00000000000000E+00 6.50135452327572E-05 Total energy (etotal) [Ha]= -7.77690645539025E-01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.64294E-08 Relative =-1.11136E-07 At Broyd/MD step 17, gradients are converged : max grad (force/stress) = 6.5014E-06 < tolmxf= 1.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.110E-16; max= 23.539E-16 reduced coordinates (array xred) for 2 atoms -0.000007776306 0.000000000000 -0.157509587929 0.000007776306 0.000000000000 0.157509587929 rms dE/dt= 3.1669E-05; max dE/dt= 6.5014E-05; dE/dt below (all hartree) 1 -0.000008310531 0.000000000000 0.000040641271 2 0.000008363442 0.000000000000 0.000065013545 cartesian coordinates (angstrom) at end: 1 -0.00004115043996 0.00000000000000 -0.83350484066548 2 0.00004115043996 0.00000000000000 0.83350484066548 cartesian forces (hartree/bohr) at end: 1 0.00000083369864 -0.00000000000000 0.00000121861373 2 -0.00000083369864 -0.00000000000000 -0.00000121861373 frms,max,avg= 8.5246170E-07 1.2186137E-06 -2.646E-09 0.000E+00 -5.283E-06 h/b cartesian forces (eV/Angstrom) at end: 1 0.00004287050409 -0.00000000000000 0.00006266363234 2 -0.00004287050409 -0.00000000000000 -0.00006266363234 frms,max,avg= 4.3835339E-05 6.2663632E-05 -1.360E-07 0.000E+00 -2.716E-04 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t31o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.11873 Average Vxc (hartree)= -0.08541 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11873 0.03193 --- !EnergyTerms iteration_state : {dtset: 2, itime: 17, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 6.41698033044445E-01 hartree : 4.41629625071480E-01 xc : -4.98613616050719E-01 Ewald energy : -2.26084454992626E-01 psp_core : -8.12469672201600E-03 local_psp : -1.13498780833817E+00 non_local_psp : 2.25432312415021E-02 chem_potential : -1.57509587929225E-02 total_energy : -7.77690645539025E-01 total_energy_eV : -2.11620386800936E+01 band_energy : -2.37469555286952E-01 ... rms coord change= 1.2557E-01 atom, delta coord (reduced): 1 0.149992223694 0.000000000000 -0.157509587929 2 -0.149992223694 0.000000000000 0.157509587929 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.37179354E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.37179356E-05 sigma(3 1)= -3.12238067E-11 sigma(3 3)= 9.29633450E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.4649E-01 GPa] - sigma(1 1)= -6.97805634E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.97805638E-01 sigma(3 1)= -9.18635955E-07 - sigma(3 3)= 2.73507558E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 6.94100000E+00 1.00794000E+00 chempot2 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 -2.00000000E-01 1.00000000E-02 -5.00000000E-02 2.00000000E-01 -1.00000000E-02 -5.00000000E-02 diemac 1.00000000E+00 diemix 5.00000000E-01 dtion1 1.00000000E+02 dtion2 1.00000000E+01 ecut 1.00000000E+01 Hartree etotal1 -7.6226127425E-01 etotal2 -7.7769064554E-01 fcart1 -8.5312227064E-07 -0.0000000000E+00 -0.0000000000E+00 8.5312227064E-07 -0.0000000000E+00 -0.0000000000E+00 fcart2 8.3369863876E-07 -0.0000000000E+00 -4.0641270591E-06 -8.3369863876E-07 -0.0000000000E+00 -6.5013545233E-06 - fftalg 312 ionmov 2 istwfk 9 jdtset 1 2 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+01 P mkmem 1 natom 2 nband 2 ndtset 2 ngfft 30 30 30 nkpt 1 nstep 10 nsym1 8 nsym2 2 ntime1 10 ntime2 50 ntypat 2 nzchempot1 0 nzchempot2 2 occ 2.000000 0.000000 optforces 1 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 99 spgroup2 6 strten1 7.2441776347E-05 -2.2756484596E-05 -2.2756484596E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -2.3717935429E-05 -2.3717935556E-05 9.2963344958E-05 0.0000000000E+00 -3.1223806741E-11 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 symafm2 1 1 symrel1 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 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolmxf 1.00000000E-05 tolrff 1.00000000E-02 typat 1 2 xangst1 -8.0098963791E-01 0.0000000000E+00 0.0000000000E+00 8.0098963791E-01 0.0000000000E+00 0.0000000000E+00 xangst2 -4.1150439960E-05 0.0000000000E+00 -8.3350484067E-01 4.1150439960E-05 0.0000000000E+00 8.3350484067E-01 xcart1 -1.5136510509E+00 0.0000000000E+00 0.0000000000E+00 1.5136510509E+00 0.0000000000E+00 0.0000000000E+00 xcart2 -7.7763061773E-05 0.0000000000E+00 -1.5750958793E+00 7.7763061772E-05 0.0000000000E+00 1.5750958793E+00 xred1 -1.5136510509E-01 0.0000000000E+00 0.0000000000E+00 1.5136510509E-01 0.0000000000E+00 0.0000000000E+00 xred2 -7.7763061773E-06 0.0000000000E+00 -1.5750958793E-01 7.7763061772E-06 0.0000000000E+00 1.5750958793E-01 znucl 3.00000 1.00000 ================================================================================ - 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] 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= 5.4 wall= 5.9 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 11 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.4 wall= 5.9