.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 : Mon 17 Jul 2023. - ( at 17h10 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t188/t188.abi - output file -> t188.abo - root for input files -> t188i - root for output files -> t188o Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 10 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 4 occopt = 1 xclevel = 1 - mband = 29 mffmem = 1 mkmem = 1 mpw = 57 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 2.733 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.027 Mbytes ; DEN or POT disk file : 0.028 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 1.0586468891E+01 1.0586468891E+01 1.0586468891E+01 Bohr amu 8.76200000E+01 5.19961000E+01 1.90200000E+02 1.59994000E+01 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.05864689E+01 P mkmem 1 natom 10 nband 29 ngfft 15 15 15 nkpt 1 nline 1 nstep 1 nsym 48 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim -7.0710740595E-01 4.4625993908E-07 -7.0710615642E-01 7.0710669193E-01 -7.0710687044E-01 -9.8177128692E-07 -7.0710687044E-01 -7.0710669193E-01 2.6775593866E-07 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 1 0 0 -1 0 -1 0 1 1 -1 0 0 1 0 1 0 1 1 -1 0 -1 0 0 0 -1 -1 -1 1 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 -1 0 1 0 0 0 -1 -1 0 1 0 -1 0 0 0 1 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 1 0 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 -1 0 1 0 0 -1 0 1 0 1 0 -1 0 0 1 0 -1 0 0 -1 0 -1 0 1 -1 -1 0 0 1 0 1 0 -1 1 1 0 0 0 -1 1 1 0 1 0 -1 0 0 1 -1 -1 0 -1 0 1 0 0 1 1 0 -1 1 1 0 0 0 -1 -1 0 1 -1 -1 0 0 1 0 -1 -1 0 -1 0 1 0 -1 0 1 1 0 1 0 -1 1 0 0 -1 0 1 1 1 0 -1 0 0 1 0 -1 -1 -1 0 1 1 -1 -1 -1 0 1 0 -1 -1 -1 1 1 1 0 -1 0 1 -1 -1 1 1 0 -1 -1 -1 0 1 1 -1 -1 0 1 1 1 0 -1 0 0 1 1 0 -1 0 1 1 0 0 -1 -1 0 1 0 -1 1 0 -1 -1 0 0 1 1 -1 -1 0 1 1 0 0 -1 -1 1 1 1 0 -1 -1 1 1 0 0 -1 -1 0 1 1 -1 -1 0 0 -1 -1 0 1 0 0 -1 -1 1 1 1 0 -1 0 0 1 1 -1 -1 0 1 1 1 -1 -1 0 0 1 0 -1 -1 -1 1 1 0 0 0 -1 0 -1 0 0 -1 -1 1 0 1 0 1 0 0 1 1 -1 0 0 1 1 1 -1 1 0 0 0 0 -1 -1 -1 1 -1 0 0 0 0 -1 1 0 0 1 1 -1 0 0 1 -1 0 0 -1 -1 1 0 1 0 -1 -1 1 -1 0 0 0 -1 0 1 1 -1 1 0 0 tolwfr 1.00000000E-12 typat 1 1 2 3 4 4 4 4 4 4 xangst -1.9806503333E+00 -5.9419422500E+00 -1.9806490833E+00 -1.9806498333E+00 -1.9806465833E+00 -1.9806470833E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000305080E-07 -3.9612956667E+00 -1.9999991375E-06 -1.9706176725E+00 -3.9612954179E+00 -2.5886196152E-07 1.9706166725E+00 -3.9612959154E+00 -3.7411363135E-06 -7.4873848457E-07 -5.9319128392E+00 -2.9949343751E-06 -2.5126761588E-07 -1.9906784942E+00 -1.0050638999E-06 -2.2411400987E-06 -3.9612946717E+00 -1.9706191725E+00 -3.9612979255E+00 -3.9612941616E+00 -1.9906769942E+00 xcart -3.7428866950E+00 -1.1228643550E+01 -3.7428843328E+00 -3.7428857501E+00 -3.7428796085E+00 -3.7428805534E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -9.4486883162E-07 -7.4857639414E+00 -3.7794506359E-06 -3.7239277136E+00 -7.4857634713E+00 -4.8917821350E-07 3.7239258239E+00 -7.4857644114E+00 -7.0697230583E-06 -1.4149106810E-06 -1.1209690710E+01 -5.6596057549E-06 -4.7482698007E-07 -3.7618371726E+00 -1.8992955169E-06 -4.2351410121E-06 -7.4857620612E+00 -3.7239305482E+00 -7.4857682100E+00 -7.4857610972E+00 -3.7618343380E+00 xred 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2705494209E-21 5.0000000000E-01 5.0000000000E-01 1.2705494209E-21 2.5126608333E-01 7.4873391667E-01 8.4703294725E-22 7.4873391667E-01 2.5126608333E-01 1.2705494209E-21 7.4873391667E-01 7.4873391667E-01 1.2705494209E-21 2.5126608333E-01 2.5126608333E-01 4.9746783333E-01 7.4873391667E-01 2.5126608333E-01 5.0253216667E-01 2.5126608333E-01 7.4873391667E-01 znucl 38.00000 24.00000 76.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 10, nkpt: 1, mband: 29, nsppol: 1, nspinor: 1, nspden: 1, mpw: 57, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 5.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -7.4857706 0.0000047 -7.4857573 G(1)= -0.0000001 0.0000001 -0.1335869 R(2)= 7.4857630 -7.4857649 -0.0000104 G(2)= 0.0667934 -0.0667934 -0.0667935 R(3)= -7.4857649 -7.4857630 0.0000028 G(3)= -0.0667934 -0.0667935 0.0667935 Unit cell volume ucvol= 8.3895444E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 6.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.08786 --- 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/38sr.2.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/38sr.2.hgh - Hartwigsen-Goedecker-Hutter psp for Sr, from PRB58, 3641 (1998) - 38.00000 2.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 1.0100000 cc1 = 0.6847490; cc2 = -0.0621250; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.8375640; h11s= 1.2003950; h22s= 0.9266750; h33s= -0.3158580 rrp = 1.1741780; h11p= 0.4399830; h22p= 0.0182670; h33p= 0.0000000 k11p= 0.0040220; k22p= 0.0222070; k33p= 0.0000000 rrd = 0.7431750; h11d= -1.3869900; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0028460; k22d= 0.0000000; k33d= 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= 20.90598926 --- l ekb(1:nproj) --> 0 -0.723251 1.443768 3.051974 1 0.286814 6.964339 2 -2.462498 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/24cr.6.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/24cr.6.hgh - Hartwigsen-Goedecker-Hutter psp for Cr, from PRB58, 3641 (1998) - 24.00000 6.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6600000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.4985780; h11s= 2.4007560; h22s= 2.0723370; h33s= 2.9521790 rrp = 0.7197680; h11p= 1.1455570; h22p= 0.2782360; h33p= 0.0000000 k11p= -0.0131760; k22p= 0.0356250; k33p= 0.0000000 rrd = 0.3543410; h11d= -6.6158780; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0035140; k22d= 0.0000000; k33d= 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= 16.42173312 --- l ekb(1:nproj) --> 0 0.254556 0.863566 2.144124 1 0.359632 1.590412 2 -0.065796 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/76os.8.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/76os.8.hgh - Hartwigsen-Goedecker-Hutter psp for Os, from PRB58, 3641 (1998) - 76.00000 8.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6670000 cc1 = 9.4404590; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5103070; h11s= 2.4023670; h22s= 3.0467060; h33s= 0.0000000 rrp = 0.7175530; h11p= 0.4995230; h22p= 1.0532840; h33p= 0.0000000 k11p= -0.4307460; k22p= 0.7017520; k33p= 0.0000000 rrd = 0.4875860; h11d= -4.1420350; h22d= -1.6661000; h33d= 0.0000000 k11d= 0.1169410; k22d= -0.1397610; k33d= 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= 66.48305913 --- l ekb(1:nproj) --> 0 0.707270 1.859708 1 0.340157 1.754063 2 -0.403530 -0.136056 pspatm: atomic psp has been read and splines computed - pspini: atom type 4 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/8o.6.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/8o.6.hgh - Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998) - 8.00000 6.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2476210 cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000 rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0044760; 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= 0.06537478 --- l ekb(1:nproj) --> 0 0.706436 pspatm: atomic psp has been read and splines computed 6.75588705E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 113.000 113.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -82.351877654990 -8.235E+01 3.722E-01 1.449E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.76775696E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.76775696E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.76775696E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 3.722E-01 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -7.4857706, 0.0000047, -7.4857573, ] - [ 7.4857630, -7.4857649, -0.0000104, ] - [ -7.4857649, -7.4857630, 0.0000028, ] lattice_lengths: [ 10.58647, 10.58647, 10.58647, ] lattice_angles: [ 90.000, 60.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 8.3895444E+02 convergence: {deltae: -8.235E+01, res2: 1.449E+03, residm: 3.722E-01, diffor: null, } etotal : -8.23518777E+01 entropy : 0.00000000E+00 fermie : 5.73442605E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.76775696E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.76775696E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.76775696E-03, ] pressure_GPa: -2.8738E+02 xred : - [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Sr] - [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Sr] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cr] - [ 1.2705E-21, 5.0000E-01, 5.0000E-01, Os] - [ 1.2705E-21, 2.5127E-01, 7.4873E-01, O] - [ 8.4703E-22, 7.4873E-01, 2.5127E-01, O] - [ 1.2705E-21, 7.4873E-01, 7.4873E-01, O] - [ 1.2705E-21, 2.5127E-01, 2.5127E-01, O] - [ 4.9747E-01, 7.4873E-01, 2.5127E-01, O] - [ 5.0253E-01, 2.5127E-01, 7.4873E-01, O] cartesian_forces: # hartree/bohr - [ 5.55112042E-18, -2.64697796E-24, -5.55111512E-18, ] - [ 5.55112042E-18, -2.64697796E-24, -5.55111512E-18, ] - [ 5.55112042E-18, -2.64697796E-24, -5.55111512E-18, ] - [ 5.55112042E-18, -2.64697796E-24, -5.55111512E-18, ] - [ -3.26844900E-01, 4.12549032E-08, 2.88783542E-07, ] - [ 3.26844900E-01, -4.12549032E-08, -2.88783542E-07, ] - [ -4.12550491E-08, -3.26844900E-01, -1.65019118E-07, ] - [ 4.12550491E-08, 3.26844900E-01, 1.65019118E-07, ] - [ -2.88783521E-07, 1.65019155E-07, -3.26844900E-01, ] - [ 2.88783521E-07, -1.65019155E-07, 3.26844900E-01, ] force_length_stats: {min: 7.85046604E-18, max: 3.26844900E-01, mean: 1.96106940E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.68339046 2 2.00000 0.68339046 3 2.00000 1.53246021 4 2.00000 1.02285446 5 2.00000 3.22700443 6 2.00000 3.22700443 7 2.00000 3.22700443 8 2.00000 3.22700443 9 2.00000 3.22700443 10 2.00000 3.22700443 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 53.515E-03; max= 37.222E-02 reduced coordinates (array xred) for 10 atoms 0.500000000000 0.750000000000 0.750000000000 0.500000000000 0.250000000000 0.250000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.251266083333 0.748733916667 0.000000000000 0.748733916667 0.251266083333 0.000000000000 0.748733916667 0.748733916667 0.000000000000 0.251266083333 0.251266083333 0.497467833333 0.748733916667 0.251266083333 0.502532166667 0.251266083333 0.748733916667 rms dE/dt= 1.5474E+00; max dE/dt= 2.4467E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 -2.446683767500 2.446683767500 -2.446683767500 6 2.446683767500 -2.446683767500 2.446683767500 7 0.000000000000 -2.446683767500 -2.446683767500 8 -0.000000000000 2.446683767500 2.446683767500 9 -2.446683767500 0.000000000000 0.000000000000 10 2.446683767500 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -1.98065033333749 -5.94194225000097 -1.98064908333199 2 -1.98064983333444 -1.98064658333337 -1.98064708333285 3 0.00000000000000 0.00000000000000 0.00000000000000 4 -0.00000050000305 -3.96129566666760 -0.00000199999914 5 -1.97061767249239 -3.96129541793305 -0.00000025886196 6 1.97061667248629 -3.96129591540216 -0.00000374113631 7 -0.00000074873848 -5.93191283915746 -0.00000299493438 8 -0.00000025126762 -1.99067849417775 -0.00000100506390 9 -0.00000224114010 -3.96129467173215 -1.97061917248824 10 -3.96129792553182 -3.96129416160220 -1.99067699417661 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 3 0.00000000000000 -0.00000000000000 -0.00000000000000 4 0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.32684490008714 0.00000004125490 0.00000028878354 6 0.32684490008714 -0.00000004125490 -0.00000028878354 7 -0.00000004125505 -0.32684490008722 -0.00000016501912 8 0.00000004125505 0.32684490008722 0.00000016501912 9 -0.00000028878352 0.00000016501915 -0.32684490008710 10 0.00000028878352 -0.00000016501915 0.32684490008710 frms,max,avg= 1.4616948E-01 3.2684490E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 3 0.00000000000000 -0.00000000000000 -0.00000000000000 4 0.00000000000000 -0.00000000000000 -0.00000000000000 5 -16.80703910633702 0.00000212141224 0.00001484984553 6 16.80703910633702 -0.00000212141224 -0.00001484984553 7 -0.00000212141974 -16.80703910634144 -0.00000848562353 8 0.00000212141974 16.80703910634144 0.00000848562353 9 -0.00001484984446 0.00000848562540 -16.80703910633502 10 0.00001484984446 -0.00000848562540 16.80703910633502 frms,max,avg= 7.5163364E+00 1.6807039E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.586468890636 10.586468890636 10.586468890636 bohr = 5.602118056372 5.602118056372 5.602118056372 angstroms prteigrs : about to open file t188o_EIG Fermi (or HOMO) energy (hartree) = 0.57344 Average Vxc (hartree)= -0.44149 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 29, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39270 -0.30934 -0.30163 -0.29758 -0.28663 -0.27002 0.04581 0.16638 0.17004 0.17584 0.20931 0.21097 0.21519 0.36240 0.36587 0.38568 0.41779 0.42375 0.42972 0.43241 0.44110 0.44318 0.44428 0.48527 0.50536 0.52387 0.57344 0.63314 0.67632 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.04212619756224E+01 hartree : 3.00942111850965E+00 xc : -1.93346505232509E+01 Ewald energy : -8.98133179101520E+01 psp_core : 8.05274600653760E+00 local_psp : -2.39110434661975E+01 non_local_psp : 9.22370514394082E+00 total_energy : -8.23518776549900E+01 total_energy_eV : -2.24090855446169E+03 band_energy : 1.11394480940426E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.76775696E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.76775696E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.76775696E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.8738E+02 GPa] - sigma(1 1)= 2.87377283E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.87377283E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.87377283E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0586468891E+01 1.0586468891E+01 1.0586468891E+01 Bohr amu 8.76200000E+01 5.19961000E+01 1.90200000E+02 1.59994000E+01 ecut 2.00000000E+00 Hartree etotal -8.2351877655E+01 fcart 5.5511204171E-18 -2.6469779602E-24 -5.5511151231E-18 5.5511204171E-18 -2.6469779602E-24 -5.5511151231E-18 5.5511204171E-18 -2.6469779602E-24 -5.5511151231E-18 5.5511204171E-18 -2.6469779602E-24 -5.5511151231E-18 -3.2684490009E-01 4.1254903229E-08 2.8878354174E-07 3.2684490009E-01 -4.1254903231E-08 -2.8878354164E-07 -4.1255049095E-08 -3.2684490009E-01 -1.6501911827E-07 4.1255049106E-08 3.2684490009E-01 1.6501911826E-07 -2.8878352082E-07 1.6501915476E-07 -3.2684490009E-01 2.8878352084E-07 -1.6501915476E-07 3.2684490009E-01 - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.05864689E+01 P mkmem 1 natom 10 nband 29 ngfft 15 15 15 nkpt 1 nline 1 nstep 1 nsym 48 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim -7.0710740595E-01 4.4625993908E-07 -7.0710615642E-01 7.0710669193E-01 -7.0710687044E-01 -9.8177128692E-07 -7.0710687044E-01 -7.0710669193E-01 2.6775593866E-07 spgroup 225 strten 9.7677569608E-03 9.7677569608E-03 9.7677569608E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 1 0 0 -1 0 -1 0 1 1 -1 0 0 1 0 1 0 1 1 -1 0 -1 0 0 0 -1 -1 -1 1 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 -1 0 1 0 0 0 -1 -1 0 1 0 -1 0 0 0 1 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 0 1 0 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 -1 0 1 0 0 -1 0 1 0 1 0 -1 0 0 1 0 -1 0 0 -1 0 -1 0 1 -1 -1 0 0 1 0 1 0 -1 1 1 0 0 0 -1 1 1 0 1 0 -1 0 0 1 -1 -1 0 -1 0 1 0 0 1 1 0 -1 1 1 0 0 0 -1 -1 0 1 -1 -1 0 0 1 0 -1 -1 0 -1 0 1 0 -1 0 1 1 0 1 0 -1 1 0 0 -1 0 1 1 1 0 -1 0 0 1 0 -1 -1 -1 0 1 1 -1 -1 -1 0 1 0 -1 -1 -1 1 1 1 0 -1 0 1 -1 -1 1 1 0 -1 -1 -1 0 1 1 -1 -1 0 1 1 1 0 -1 0 0 1 1 0 -1 0 1 1 0 0 -1 -1 0 1 0 -1 1 0 -1 -1 0 0 1 1 -1 -1 0 1 1 0 0 -1 -1 1 1 1 0 -1 -1 1 1 0 0 -1 -1 0 1 1 -1 -1 0 0 -1 -1 0 1 0 0 -1 -1 1 1 1 0 -1 0 0 1 1 -1 -1 0 1 1 1 -1 -1 0 0 1 0 -1 -1 -1 1 1 0 0 0 -1 0 -1 0 0 -1 -1 1 0 1 0 1 0 0 1 1 -1 0 0 1 1 1 -1 1 0 0 0 0 -1 -1 -1 1 -1 0 0 0 0 -1 1 0 0 1 1 -1 0 0 1 -1 0 0 -1 -1 1 0 1 0 -1 -1 1 -1 0 0 0 -1 0 1 1 -1 1 0 0 tolwfr 1.00000000E-12 typat 1 1 2 3 4 4 4 4 4 4 xangst -1.9806503333E+00 -5.9419422500E+00 -1.9806490833E+00 -1.9806498333E+00 -1.9806465833E+00 -1.9806470833E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000305080E-07 -3.9612956667E+00 -1.9999991375E-06 -1.9706176725E+00 -3.9612954179E+00 -2.5886196152E-07 1.9706166725E+00 -3.9612959154E+00 -3.7411363135E-06 -7.4873848457E-07 -5.9319128392E+00 -2.9949343751E-06 -2.5126761588E-07 -1.9906784942E+00 -1.0050638999E-06 -2.2411400987E-06 -3.9612946717E+00 -1.9706191725E+00 -3.9612979255E+00 -3.9612941616E+00 -1.9906769942E+00 xcart -3.7428866950E+00 -1.1228643550E+01 -3.7428843328E+00 -3.7428857501E+00 -3.7428796085E+00 -3.7428805534E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -9.4486883162E-07 -7.4857639414E+00 -3.7794506359E-06 -3.7239277136E+00 -7.4857634713E+00 -4.8917821350E-07 3.7239258239E+00 -7.4857644114E+00 -7.0697230583E-06 -1.4149106810E-06 -1.1209690710E+01 -5.6596057549E-06 -4.7482698007E-07 -3.7618371726E+00 -1.8992955169E-06 -4.2351410121E-06 -7.4857620612E+00 -3.7239305482E+00 -7.4857682100E+00 -7.4857610972E+00 -3.7618343380E+00 xred 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2705494209E-21 5.0000000000E-01 5.0000000000E-01 1.2705494209E-21 2.5126608333E-01 7.4873391667E-01 8.4703294725E-22 7.4873391667E-01 2.5126608333E-01 1.2705494209E-21 7.4873391667E-01 7.4873391667E-01 1.2705494209E-21 2.5126608333E-01 2.5126608333E-01 4.9746783333E-01 7.4873391667E-01 2.5126608333E-01 5.0253216667E-01 2.5126608333E-01 7.4873391667E-01 znucl 38.00000 24.00000 76.00000 8.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] 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= 0.5 wall= 0.5 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.5 wall= 0.5