.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_t196/t196.abi - output file -> t196.abo - root for input files -> t196i - root for output files -> t196o Symmetries : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 18 mpssoang = 4 mqgrid = 3001 natom = 14 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 5 occopt = 1 xclevel = 1 - mband = 41 mffmem = 1 mkmem = 1 mpw = 92 nfft = 4860 nkpt = 1 ================================================================================ P This job should need less than 3.628 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.060 Mbytes ; DEN or POT disk file : 0.039 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+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 8.76200000E+01 1.44240000E+02 6.35460000E+01 1.01070000E+02 1.59994000E+01 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.04840872E+01 P mkmem 1 natom 14 nband 41 ngfft 18 15 18 nkpt 1 nline 1 nstep 1 nsym 4 ntypat 5 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 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 rprim -7.4436917087E+00 7.4436917087E+00 0.0000000000E+00 -7.4133691631E+00 -7.4133691631E+00 0.0000000000E+00 -3.7218458543E+00 3.7218458543E+00 1.1855098629E+01 spgroup 38 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 1 -1 0 0 0 1 0 -1 0 1 tolwfr 1.00000000E-12 typat 1 1 1 2 3 4 5 5 5 5 5 5 5 5 xangst -5.9005250000E+00 1.9775390000E+00 1.8004908682E+00 -1.9695160000E+00 1.9695160000E+00 1.8273725929E+00 -3.9310090000E+00 8.0230000000E-03 4.4926595226E+00 -3.9390320000E+00 3.9390320000E+00 4.5437253893E+00 -3.9390320000E+00 3.9390320000E+00 6.5788394486E-02 -3.9310090000E+00 8.0230000000E-03 4.4314381982E-02 -5.8603424363E+00 3.9142118495E+00 6.1852169726E+00 -5.9407075637E+00 4.0866150536E-02 6.1852169726E+00 -3.9638521505E+00 2.0177215637E+00 6.1852169726E+00 -7.8371978495E+00 1.9373564363E+00 6.1852169726E+00 -1.9695160000E+00 1.9695160000E+00 4.2003231192E+00 -5.9005250000E+00 1.9775390000E+00 4.2224307500E+00 -3.9310090000E+00 8.0230000000E-03 2.0166613394E+00 -3.9390320000E+00 3.9390320000E+00 2.2329510061E+00 xcart -1.1150376290E+01 3.7370071271E+00 3.4024346457E+00 -3.7218458543E+00 3.7218458543E+00 3.4532337433E+00 -7.4285304359E+00 1.5161272764E-02 8.4898961060E+00 -7.4436917087E+00 7.4436917087E+00 8.5863966088E+00 -7.4436917087E+00 7.4436917087E+00 1.2432204830E-01 -7.4285304359E+00 1.5161272764E-02 8.3742045695E-02 -1.1074442250E+01 7.3967884216E+00 1.1688366151E+01 -1.1226310331E+01 7.7225832618E-02 1.1688366151E+01 -7.4905949958E+00 3.8129411678E+00 1.1688366151E+01 -1.4810157585E+01 3.6610730864E+00 1.1688366151E+01 -3.7218458543E+00 3.7218458543E+00 7.9374603650E+00 -1.1150376290E+01 3.7370071271E+00 7.9792377325E+00 -7.4285304359E+00 1.5161272764E-02 3.8109376342E+00 -7.4436917087E+00 7.4436917087E+00 4.2196658697E+00 xred 8.5649910000E-01 5.0000000000E-01 2.8700180000E-01 3.5435660000E-01 1.2325951644E-32 2.9128680000E-01 1.4193060000E-01 5.0000000000E-01 7.1613880000E-01 6.3786060000E-01 1.2325951644E-32 7.2427880000E-01 9.9475660000E-01 1.2325951644E-32 1.0486800000E-02 4.9646810000E-01 5.0000000000E-01 7.0638000000E-03 7.4776260000E-01 2.4804200000E-01 9.8593580000E-01 2.6630160000E-01 7.5195800000E-01 9.8593580000E-01 2.6630160000E-01 2.4804200000E-01 9.8593580000E-01 7.4776260000E-01 7.5195800000E-01 9.8593580000E-01 1.6523010000E-01 2.4651903288E-32 6.6953980000E-01 6.6346810000E-01 5.0000000000E-01 6.7306380000E-01 3.3927010000E-01 5.0000000000E-01 3.2145980000E-01 8.2203160000E-01 1.2325951644E-32 3.5593680000E-01 znucl 38.00000 60.00000 29.00000 44.00000 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: 14, nkpt: 1, mband: 41, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 7.70000000E+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)= -7.4436917 7.4436917 0.0000000 G(1)= -0.0671710 0.0671710 -0.0421759 R(2)= -7.4133692 -7.4133692 0.0000000 G(2)= -0.0674457 -0.0674457 0.0000000 R(3)= -3.7218459 3.7218459 11.8550986 G(3)= 0.0000000 0.0000000 0.0843519 Unit cell volume ucvol= 1.3083959E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 6.60595012E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 15 18 ecut(hartree)= 2.000 => boxcut(ratio)= 2.09757 --- 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/60nd.14.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/60nd.14.hgh - Hartwigsen-Goedecker-Hutter psp for Nd, from PRB58, 3641 (1998) - 60.00000 14.00000 10605 znucl, zion, pspdat 3 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5291670 cc1 = 17.8150300; cc2 = -0.5947980; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5030000; h11s= 1.5291100; h22s= -2.1537320; h33s= 0.0000000 rrp = 0.4670130; h11p= 0.7215530; h22p= -1.6474990; h33p= 0.0000000 k11p= -0.2143960; k22p= 1.1004460; k33p= -0.8326700 rrd = 0.3252900; h11d= -0.5432400; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.6114130; k22d= 0.0000000; k33d= 0.0000000 rrf = 0.2947430; h11f= -18.5202280 k11f= 0.0095980 - 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= 62.04260125 --- l ekb(1:nproj) --> 0 -1.052887 0.771096 1 -0.289318 0.143482 2 -0.002969 3 -0.000084 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/29cu.1.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/29cu.1.hgh - Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998) - 29.00000 1.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5800000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370 rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000 k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000 rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000 k11d= -0.0007300; 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= 2.11366354 --- l ekb(1:nproj) --> 0 -1.885841 -0.261866 2.191243 1 -3.100131 0.657149 2 -5.551698 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/44ru.8.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/44ru.8.hgh - Hartwigsen-Goedecker-Hutter psp for Ru, from PRB58, 3641 (1998) - 44.00000 8.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6472140 cc1 = 8.6877230; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.6256560; h11s= 1.6378660; h22s= 1.3293350; h33s= 0.0000000 rrp = 0.7464250; h11p= 0.6390120; h22p= 0.6503760; h33p= 0.0000000 k11p= -0.0954540; k22p= 0.1642570; k33p= 0.0000000 rrd = 0.4403580; h11d= -4.8833650; h22d= -3.0637460; h33d= 0.0000000 k11d= 0.0466520; k22d= -0.0618080; 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= 58.15085530 --- l ekb(1:nproj) --> 0 0.821421 1.754656 1 0.607483 1.510631 2 -0.255079 -0.106760 pspatm: atomic psp has been read and splines computed - pspini: atom type 5 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 1.42872026E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 183.000 183.000 ================================================================================ --- !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 -142.30805497575 -1.423E+02 1.383E-01 4.482E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10343335E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10343335E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.03427771E-02 sigma(2 1)= -3.46558824E-03 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 1.383E-01 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -7.4436917, 7.4436917, 0.0000000, ] - [ -7.4133692, -7.4133692, 0.0000000, ] - [ -3.7218459, 3.7218459, 11.8550986, ] lattice_lengths: [ 10.52697, 10.48409, 12.97103, ] lattice_angles: [ 90.000, 66.060, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.3083959E+03 convergence: {deltae: -1.423E+02, res2: 4.482E+03, residm: 1.383E-01, diffor: null, } etotal : -1.42308055E+02 entropy : 0.00000000E+00 fermie : 5.14749543E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.10343335E-02, -3.46558824E-03, 0.00000000E+00, ] - [ -3.46558824E-03, 1.10343335E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.03427771E-02, ] pressure_GPa: -4.1593E+02 xred : - [ 8.5650E-01, 5.0000E-01, 2.8700E-01, Sr] - [ 3.5436E-01, 1.2326E-32, 2.9129E-01, Sr] - [ 1.4193E-01, 5.0000E-01, 7.1614E-01, Sr] - [ 6.3786E-01, 1.2326E-32, 7.2428E-01, Nd] - [ 9.9476E-01, 1.2326E-32, 1.0487E-02, Cu] - [ 4.9647E-01, 5.0000E-01, 7.0638E-03, Ru] - [ 7.4776E-01, 2.4804E-01, 9.8594E-01, O] - [ 2.6630E-01, 7.5196E-01, 9.8594E-01, O] - [ 2.6630E-01, 2.4804E-01, 9.8594E-01, O] - [ 7.4776E-01, 7.5196E-01, 9.8594E-01, O] - [ 1.6523E-01, 2.4652E-32, 6.6954E-01, O] - [ 6.6347E-01, 5.0000E-01, 6.7306E-01, O] - [ 3.3927E-01, 5.0000E-01, 3.2146E-01, O] - [ 8.2203E-01, 1.2326E-32, 3.5594E-01, O] cartesian_forces: # hartree/bohr - [ -6.34413157E-17, 4.75809868E-17, -1.05290216E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -2.15443355E+00, ] - [ -6.34413157E-17, 4.75809868E-17, 2.16006338E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -1.18205057E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -4.17445919E-01, ] - [ -6.34413157E-17, 4.75809868E-17, 8.91056759E-01, ] - [ -9.70771202E-01, 2.08039317E+00, 1.09907155E+00, ] - [ 9.70771202E-01, -2.08039317E+00, 1.09907155E+00, ] - [ 2.08039317E+00, -9.70771202E-01, 1.09907155E+00, ] - [ -2.08039317E+00, 9.70771202E-01, 1.09907155E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -1.34167150E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -2.95408237E+00, ] - [ -6.34413157E-17, 4.75809868E-17, 2.63456515E+00, ] - [ -6.34413157E-17, 4.75809868E-17, -9.79385425E-01, ] force_length_stats: {min: 4.17445919E-01, max: 2.95408237E+00, mean: 1.85348071E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.67944415 2 2.00000 0.58725146 3 2.00000 0.61970942 4 2.00000 4.43421968 5 2.00000 1.23256102 6 2.00000 1.33612662 7 2.00000 2.97747581 8 2.00000 2.97747581 9 2.00000 2.97747581 10 2.00000 2.97747581 11 2.00000 2.83981706 12 2.00000 2.84615182 13 2.00000 3.34390157 14 2.00000 3.01788525 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 43.075E-03; max= 13.831E-02 reduced coordinates (array xred) for 14 atoms 0.856499100000 0.500000000000 0.287001800000 0.354356600000 0.000000000000 0.291286800000 0.141930600000 0.500000000000 0.716138800000 0.637860600000 0.000000000000 0.724278800000 0.994756600000 0.000000000000 0.010486800000 0.496468100000 0.500000000000 0.007063800000 0.747762600000 0.248042000000 0.985935800000 0.266301600000 0.751958000000 0.985935800000 0.266301600000 0.248042000000 0.985935800000 0.747762600000 0.751958000000 0.985935800000 0.165230100000 0.000000000000 0.669539800000 0.663468100000 0.500000000000 0.673063800000 0.339270100000 0.500000000000 0.321459800000 0.822031600000 0.000000000000 0.355936800000 rms dE/dt= 1.3728E+01; max dE/dt= 3.5126E+01; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 12.587260346148 2 0.000000000000 0.000000000000 25.646023713877 3 0.000000000000 0.000000000000 -25.502762960148 4 0.000000000000 0.000000000000 14.118327570987 5 0.000000000000 0.000000000000 5.053863979340 6 0.000000000000 0.000000000000 -10.458564334081 7 -22.711926914493 8.226037258559 -24.280563692325 8 22.711926914493 -8.226037258559 -1.568636777832 9 22.711926914493 8.226037258559 -1.568636777832 10 -22.711926914493 -8.226037258559 -24.280563692325 11 0.000000000000 0.000000000000 16.010649378099 12 0.000000000000 0.000000000000 35.125939345587 13 0.000000000000 0.000000000000 -31.128028278490 14 0.000000000000 0.000000000000 11.715712235814 cartesian coordinates (angstrom) at end: 1 -5.90052500000000 1.97753900000000 1.80049086820640 2 -1.96951600000000 1.96951600000000 1.82737259288640 3 -3.93100900000000 0.00802300000000 4.49265952258240 4 -3.93903200000000 3.93903200000000 4.54372538930240 5 -3.93903200000000 3.93903200000000 0.06578839448640 6 -3.93100900000000 0.00802300000000 0.04431438198240 7 -5.86034243628800 3.91421184946400 6.18521697263840 8 -5.94070756371200 0.04086615053600 6.18521697263840 9 -3.96385215053600 2.01772156371200 6.18521697263840 10 -7.83719784946400 1.93735643628800 6.18521697263840 11 -1.96951600000000 1.96951600000000 4.20032311923040 12 -5.90052500000000 1.97753900000000 4.22243074998240 13 -3.93100900000000 0.00802300000000 2.01666133939040 14 -3.93903200000000 3.93903200000000 2.23295100608640 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -1.05290215663744 2 -0.00000000000000 0.00000000000000 -2.15443355477326 3 -0.00000000000000 0.00000000000000 2.16006337816150 4 -0.00000000000000 0.00000000000000 -1.18205057393592 5 -0.00000000000000 0.00000000000000 -0.41744591939930 6 -0.00000000000000 0.00000000000000 0.89105675940648 7 -0.97077120191188 2.08039316697659 1.09907155356312 8 0.97077120191188 -2.08039316697659 1.09907155356312 9 2.08039316697659 -0.97077120191188 1.09907155356312 10 -2.08039316697659 0.97077120191188 1.09907155356312 11 -0.00000000000000 0.00000000000000 -1.34167149876727 12 -0.00000000000000 0.00000000000000 -2.95408237495270 13 -0.00000000000000 0.00000000000000 2.63456515114799 14 -0.00000000000000 0.00000000000000 -0.97938542450256 frms,max,avg= 1.1662100E+00 2.9540824E+00 0.000E+00 0.000E+00 -8.857E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -54.14240123383992 2 -0.00000000000000 0.00000000000000 -110.78541839699982 3 -0.00000000000000 0.00000000000000 111.07491553103105 4 -0.00000000000000 0.00000000000000 -60.78347930933802 5 -0.00000000000000 0.00000000000000 -21.46593044668704 6 -0.00000000000000 0.00000000000000 45.81997699005877 7 -49.91905808990434 106.97810889694244 56.51652688009921 8 49.91905808990434 -106.97810889694247 56.51652688009923 9 106.97810889694247 -49.91905808990435 56.51652688009922 10 -106.97810889694244 49.91905808990433 56.51652688009921 11 -0.00000000000000 0.00000000000000 -68.99151659281716 12 -0.00000000000000 0.00000000000000 -151.90501055985467 13 -0.00000000000000 0.00000000000000 135.47477568636452 14 -0.00000000000000 0.00000000000000 -50.36201918831458 frms,max,avg= 5.9968926E+01 1.5190501E+02 0.000E+00 0.000E+00 -4.554E-01 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file t196o_EIG Fermi (or HOMO) energy (hartree) = 0.51475 Average Vxc (hartree)= -0.42913 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 41, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.82498 -0.42274 -0.36857 -0.36446 -0.34052 -0.32472 -0.31053 -0.30202 -0.29597 -0.24159 -0.23102 -0.18500 0.05175 0.13797 0.15977 0.16352 0.17104 0.17591 0.17739 0.18352 0.21935 0.23915 0.24092 0.27540 0.31120 0.32667 0.32826 0.35713 0.37687 0.38461 0.40323 0.40722 0.42581 0.44377 0.45320 0.48070 0.48137 0.49200 0.51475 0.54640 0.57616 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.10078554077540E+01 hartree : 5.80862686559227E+00 xc : -2.69363479316339E+01 Ewald energy : -1.35746233262653E+02 psp_core : 1.09196327423475E+01 local_psp : -4.68214315227899E+01 non_local_psp : 9.45984272563668E+00 total_energy : -1.42308054975746E+02 total_energy_eV : -3.87239911031501E+03 band_energy : 7.82599300659957E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10343335E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10343335E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.03427771E-02 sigma(2 1)= -3.46558824E-03 -Cartesian components of stress tensor (GPa) [Pressure= -4.1593E+02 GPa] - sigma(1 1)= 3.24641244E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.24641244E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.98505064E+02 sigma(2 1)= -1.01961109E+02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 8.76200000E+01 1.44240000E+02 6.35460000E+01 1.01070000E+02 1.59994000E+01 ecut 2.00000000E+00 Hartree etotal -1.4230805498E+02 fcart -6.3441315693E-17 4.7580986770E-17 -1.0529021566E+00 -6.3441315693E-17 4.7580986770E-17 -2.1544335548E+00 -6.3441315693E-17 4.7580986770E-17 2.1600633782E+00 -6.3441315693E-17 4.7580986770E-17 -1.1820505739E+00 -6.3441315693E-17 4.7580986770E-17 -4.1744591940E-01 -6.3441315693E-17 4.7580986770E-17 8.9105675941E-01 -9.7077120191E-01 2.0803931670E+00 1.0990715536E+00 9.7077120191E-01 -2.0803931670E+00 1.0990715536E+00 2.0803931670E+00 -9.7077120191E-01 1.0990715536E+00 -2.0803931670E+00 9.7077120191E-01 1.0990715536E+00 -6.3441315693E-17 4.7580986770E-17 -1.3416714988E+00 -6.3441315693E-17 4.7580986770E-17 -2.9540823750E+00 -6.3441315693E-17 4.7580986770E-17 2.6345651511E+00 -6.3441315693E-17 4.7580986770E-17 -9.7938542450E-01 - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.04840872E+01 P mkmem 1 natom 14 nband 41 ngfft 18 15 18 nkpt 1 nline 1 nstep 1 nsym 4 ntypat 5 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 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 rprim -7.4436917087E+00 7.4436917087E+00 0.0000000000E+00 -7.4133691631E+00 -7.4133691631E+00 0.0000000000E+00 -3.7218458543E+00 3.7218458543E+00 1.1855098629E+01 spgroup 38 strten 1.1034333474E-02 1.1034333474E-02 2.0342777079E-02 0.0000000000E+00 0.0000000000E+00 -3.4655882369E-03 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 1 -1 0 0 0 1 0 -1 0 1 tolwfr 1.00000000E-12 typat 1 1 1 2 3 4 5 5 5 5 5 5 5 5 xangst -5.9005250000E+00 1.9775390000E+00 1.8004908682E+00 -1.9695160000E+00 1.9695160000E+00 1.8273725929E+00 -3.9310090000E+00 8.0230000000E-03 4.4926595226E+00 -3.9390320000E+00 3.9390320000E+00 4.5437253893E+00 -3.9390320000E+00 3.9390320000E+00 6.5788394486E-02 -3.9310090000E+00 8.0230000000E-03 4.4314381982E-02 -5.8603424363E+00 3.9142118495E+00 6.1852169726E+00 -5.9407075637E+00 4.0866150536E-02 6.1852169726E+00 -3.9638521505E+00 2.0177215637E+00 6.1852169726E+00 -7.8371978495E+00 1.9373564363E+00 6.1852169726E+00 -1.9695160000E+00 1.9695160000E+00 4.2003231192E+00 -5.9005250000E+00 1.9775390000E+00 4.2224307500E+00 -3.9310090000E+00 8.0230000000E-03 2.0166613394E+00 -3.9390320000E+00 3.9390320000E+00 2.2329510061E+00 xcart -1.1150376290E+01 3.7370071271E+00 3.4024346457E+00 -3.7218458543E+00 3.7218458543E+00 3.4532337433E+00 -7.4285304359E+00 1.5161272764E-02 8.4898961060E+00 -7.4436917087E+00 7.4436917087E+00 8.5863966088E+00 -7.4436917087E+00 7.4436917087E+00 1.2432204830E-01 -7.4285304359E+00 1.5161272764E-02 8.3742045695E-02 -1.1074442250E+01 7.3967884216E+00 1.1688366151E+01 -1.1226310331E+01 7.7225832618E-02 1.1688366151E+01 -7.4905949958E+00 3.8129411678E+00 1.1688366151E+01 -1.4810157585E+01 3.6610730864E+00 1.1688366151E+01 -3.7218458543E+00 3.7218458543E+00 7.9374603650E+00 -1.1150376290E+01 3.7370071271E+00 7.9792377325E+00 -7.4285304359E+00 1.5161272764E-02 3.8109376342E+00 -7.4436917087E+00 7.4436917087E+00 4.2196658697E+00 xred 8.5649910000E-01 5.0000000000E-01 2.8700180000E-01 3.5435660000E-01 1.2325951644E-32 2.9128680000E-01 1.4193060000E-01 5.0000000000E-01 7.1613880000E-01 6.3786060000E-01 1.2325951644E-32 7.2427880000E-01 9.9475660000E-01 1.2325951644E-32 1.0486800000E-02 4.9646810000E-01 5.0000000000E-01 7.0638000000E-03 7.4776260000E-01 2.4804200000E-01 9.8593580000E-01 2.6630160000E-01 7.5195800000E-01 9.8593580000E-01 2.6630160000E-01 2.4804200000E-01 9.8593580000E-01 7.4776260000E-01 7.5195800000E-01 9.8593580000E-01 1.6523010000E-01 2.4651903288E-32 6.6953980000E-01 6.6346810000E-01 5.0000000000E-01 6.7306380000E-01 3.3927010000E-01 5.0000000000E-01 3.2145980000E-01 8.2203160000E-01 1.2325951644E-32 3.5593680000E-01 znucl 38.00000 60.00000 29.00000 44.00000 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= 0.7 wall= 0.7 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 7 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.7 wall= 0.7