.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_t195/t195.abi - output file -> t195.abo - root for input files -> t195i - root for output files -> t195o Symmetries : space group R3 m (#160); Bravais hR (rhombohedral) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 50 mpssoang = 4 mqgrid = 3001 natom = 17 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 4 occopt = 1 xclevel = 1 - mband = 86 mffmem = 1 mkmem = 1 mpw = 94 nfft = 125000 nkpt = 1 ================================================================================ P This job should need less than 39.517 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.125 Mbytes ; DEN or POT disk file : 0.956 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 1.74967000E+02 5.49380500E+01 5.58470000E+01 1.59994000E+01 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 6.57463242E+00 P mkmem 1 natom 17 nband 86 ngfft 50 50 50 nkpt 1 nline 1 nstep 1 nsym 6 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 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 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 0.000000 rprim -3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00 3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00 3.2873169550E+00 1.8979320607E+00 3.8842192722E+01 spgroup 160 symrel 1 0 0 0 1 0 0 0 1 1 -1 0 0 -1 0 0 0 1 0 -1 0 1 -1 0 1 0 1 -1 0 0 -1 1 0 1 0 1 -1 1 0 -1 0 0 1 -1 1 0 1 0 1 0 0 1 -1 1 tnons 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 tolwfr 1.00000000E-12 typat 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 xangst 8.0529051935E-21 2.0143874453E-08 -3.1964152292E-03 7.0414231579E-17 -2.0086857532E+00 1.4571579974E+01 1.7395732100E+00 -3.0130283549E+00 5.8849578780E+00 1.3938215914E-16 -2.0086856534E+00 8.9760050705E+00 1.7395732100E+00 -3.0130284559E+00 1.1548560867E+01 1.7395732100E+00 -1.0043430501E+00 1.7574475908E+01 -5.1741215368E-17 -4.0173710589E+00 2.9328383073E+00 1.1967077795E-16 -2.0086856164E+00 6.9018549075E+00 1.7395732100E+00 -3.0130284914E+00 1.3536048117E+01 -1.2529537741E-16 -2.0086858067E+00 1.7571921407E+01 1.7395732100E+00 -3.0130283018E+00 2.9077837232E+00 1.7395732100E+00 -1.0043430853E+00 1.9546211086E+01 -1.7260879260E-16 -4.0173710238E+00 9.6515090855E-01 1.7395732100E+00 -1.0043430144E+00 1.5571429387E+01 2.1117613192E-16 -4.0173710938E+00 4.8916663472E+00 -1.8081949848E-16 -2.0086856987E+00 1.1518051761E+01 1.7395732100E+00 -3.0130284201E+00 9.5398857273E+00 xcart 1.5217785390E-20 3.8066405971E-08 -6.0403493902E-03 1.3306361354E-16 -3.7958659606E+00 2.7536295473E+01 3.2873169550E+00 -5.6937984214E+00 1.1120958693E+01 2.6339410859E-16 -3.7958657719E+00 1.6962191351E+01 3.2873169550E+00 -5.6937986123E+00 2.1823617267E+01 3.2873169550E+00 -1.8979333081E+00 3.3210946396E+01 -9.7776726829E-17 -7.5917310755E+00 5.5422611929E+00 2.2614499643E-16 -3.7958657020E+00 1.3042615584E+01 3.2873169550E+00 -5.6937986793E+00 2.5579423862E+01 -2.3677394903E-16 -3.7958660617E+00 3.3206119088E+01 3.2873169550E+00 -5.6937983210E+00 5.4949148905E+00 3.2873169550E+00 -1.8979333746E+00 3.6936985888E+01 -3.2618334614E-16 -7.5917310092E+00 1.8238708941E+00 3.2873169550E+00 -1.8979332406E+00 2.9425737038E+01 3.9906505514E-16 -7.5917311415E+00 9.2439097297E+00 -3.4169933162E-16 -3.7958658576E+00 2.1765963412E+01 3.2873169550E+00 -5.6937985446E+00 1.8027771364E+01 xred -1.0367666667E-04 5.1833333333E-05 -1.5551000000E-04 8.0595161000E-01 9.7024190000E-02 7.0892742000E-01 1.9087419667E-01 9.0456289667E-01 2.8631130000E-01 6.2446333000E-01 1.8776833000E-01 4.3669500000E-01 3.7456891667E-01 8.1271553667E-01 5.6185338000E-01 2.3668162333E-01 3.8165918333E-01 8.5502244000E-01 7.6179107667E-01 6.1910445667E-01 1.4268662000E-01 5.5718982333E-01 2.2140508333E-01 3.3578474000E-01 4.3903157667E-01 7.8048420667E-01 6.5854737000E-01 9.0326543667E-01 4.8367276667E-02 8.5489816000E-01 9.4311783333E-02 9.5284410333E-01 1.4146768000E-01 3.0063337667E-01 3.4968330667E-01 9.5095007000E-01 6.9797061000E-01 6.5101469000E-01 4.6955920000E-02 1.7171431000E-01 4.1414284000E-01 7.5757147000E-01 8.2532419667E-01 5.8733789667E-01 2.3798630000E-01 7.0691271000E-01 1.4654364000E-01 5.6036907000E-01 3.0941904333E-01 8.4529047333E-01 4.6412857000E-01 znucl 71.00000 25.00000 26.00000 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: 17, nkpt: 1, mband: 86, nsppol: 1, nspinor: 1, nspden: 1, mpw: 94, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 1.66000000E+02, 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)= -3.2873170 -5.6937983 0.0000000 G(1)= -0.1520997 -0.0878148 0.0171635 R(2)= 3.2873170 -5.6937983 0.0000000 G(2)= 0.1520997 -0.0878148 -0.0085817 R(3)= 3.2873170 1.8979321 38.8421927 G(3)= 0.0000000 0.0000000 0.0257452 Unit cell volume ucvol= 1.4540435E+03 bohr^3 Angles (23,13,12)= 8.99999977E+01 9.48318259E+01 6.00000150E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50 ecut(hartree)= 2.000 => boxcut(ratio)= 2.02202 --- 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/71lu.25.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/71lu.25.hgh - Hartwigsen-Goedecker-Hutter psp for Lu, from PRB58, 3641 (1998) - 71.00000 25.00000 10605 znucl, zion, pspdat 3 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4970000 cc1 = 17.0370530; cc2 = -1.6616100; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.3912060; h11s= 2.1846780; h22s= -5.4323460; h33s= 0.0000000 rrp = 0.3938960; h11p= -0.7198190; h22p= -2.7237990; h33p= 0.0000000 k11p= 0.1524500; k22p= 1.3954160; k33p= -1.2387440 rrd = 0.4365180; h11d= -1.1732450; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0721300; k22d= 0.0000000; k33d= 0.0000000 rrf = 0.2326290; h11f= -31.8522620 k11f= 0.0280060 - 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= 62.10277673 --- l ekb(1:nproj) --> 0 -1.268085 0.578809 1 -0.218343 -0.013160 2 -0.050242 3 -0.000017 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/25mn.7.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/25mn.7.hgh - Hartwigsen-Goedecker-Hutter psp for Mn, from PRB58, 3641 (1998) - 25.00000 7.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6400000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.4812460; h11s= 2.7990310; h22s= 2.4861010; h33s= 2.5656300 rrp = 0.6693040; h11p= 1.3687760; h22p= 0.3167630; h33p= 0.0000000 k11p= -0.0136850; k22p= 0.0429380; k33p= 0.0000000 rrd = 0.3277630; h11d= -7.9954180; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0045360; 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= 18.01514891 --- l ekb(1:nproj) --> 0 0.342999 0.869789 1.889043 1 0.285674 1.319384 2 -0.046071 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/26fe.8.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/26fe.8.hgh - Hartwigsen-Goedecker-Hutter psp for Fe, from PRB58, 3641 (1998) - 26.00000 8.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6100000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.4544820; h11s= 3.0166400; h22s= 2.5830380; h33s= 3.2576350 rrp = 0.6389030; h11p= 1.4996420; h22p= 0.3268740; h33p= 0.0000000 k11p= -0.0149090; k22p= 0.0497930; k33p= 0.0000000 rrd = 0.3087320; h11d= -9.1453540; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0057220; 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= 18.70378602 --- l ekb(1:nproj) --> 0 0.268589 0.812381 1.866551 1 0.234598 1.143985 2 -0.034669 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 4.33407051E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 187.000 187.000 ================================================================================ --- !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 -626.03599558518 -6.260E+02 3.704E-01 1.639E+06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.55991386E-02 sigma(3 2)= 1.35751036E-09 sigma(2 2)= 5.55991847E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.30970267E-01 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 3.704E-01 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -3.2873170, -5.6937983, 0.0000000, ] - [ 3.2873170, -5.6937983, 0.0000000, ] - [ 3.2873170, 1.8979321, 38.8421927, ] lattice_lengths: [ 6.57463, 6.57463, 39.02723, ] lattice_angles: [ 90.000, 94.832, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.4540435E+03 convergence: {deltae: -6.260E+02, res2: 1.639E+06, residm: 3.704E-01, diffor: null, } etotal : -6.26035996E+02 entropy : 0.00000000E+00 fermie : 9.49280024E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.55991386E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.55991847E-02, 1.35751036E-09, ] - [ 0.00000000E+00, 1.35751036E-09, 1.30970267E-01, ] pressure_GPa: -2.3749E+03 xred : - [ -1.0368E-04, 5.1833E-05, -1.5551E-04, Lu] - [ 8.0595E-01, 9.7024E-02, 7.0893E-01, Lu] - [ 1.9087E-01, 9.0456E-01, 2.8631E-01, Lu] - [ 6.2446E-01, 1.8777E-01, 4.3670E-01, Mn] - [ 3.7457E-01, 8.1272E-01, 5.6185E-01, Fe] - [ 2.3668E-01, 3.8166E-01, 8.5502E-01, Fe] - [ 7.6179E-01, 6.1910E-01, 1.4269E-01, Fe] - [ 5.5719E-01, 2.2141E-01, 3.3578E-01, O] - [ 4.3903E-01, 7.8048E-01, 6.5855E-01, O] - [ 9.0327E-01, 4.8367E-02, 8.5490E-01, O] - [ 9.4312E-02, 9.5284E-01, 1.4147E-01, O] - [ 3.0063E-01, 3.4968E-01, 9.5095E-01, O] - [ 6.9797E-01, 6.5101E-01, 4.6956E-02, O] - [ 1.7171E-01, 4.1414E-01, 7.5757E-01, O] - [ 8.2532E-01, 5.8734E-01, 2.3799E-01, O] - [ 7.0691E-01, 1.4654E-01, 5.6037E-01, O] - [ 3.0942E-01, 8.4529E-01, 4.6413E-01, O] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -2.59881273E-01, ] - [ -0.00000000E+00, 0.00000000E+00, 2.52156537E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -3.15980133E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -2.37225240E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 4.18822004E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 1.01133588E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -1.52380201E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 5.05509332E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -4.82264253E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -7.44969065E-01, ] - [ -0.00000000E+00, 0.00000000E+00, 1.19078713E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -2.10783706E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 2.51443057E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 9.32364978E-02, ] - [ -0.00000000E+00, 0.00000000E+00, 3.26595253E-01, ] - [ -0.00000000E+00, -0.00000000E+00, -2.37387605E+00, ] - [ -0.00000000E+00, 0.00000000E+00, 4.63797650E-01, ] force_length_stats: {min: 9.32364978E-02, max: 5.05509332E+00, mean: 2.04294844E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 7.18784293 2 2.00000 6.91686879 3 2.00000 6.99063046 4 2.00000 3.20126052 5 2.00000 3.75311035 6 2.00000 3.53972055 7 2.00000 3.70291728 8 2.00000 4.92641069 9 2.00000 5.01168841 10 2.00000 4.65939424 11 2.00000 4.63740751 12 2.00000 4.88567700 13 2.00000 4.97592779 14 2.00000 5.04641899 15 2.00000 5.06781385 16 2.00000 4.70393901 17 2.00000 4.75911584 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 44.606E-03; max= 37.045E-02 reduced coordinates (array xred) for 17 atoms -0.000103676667 0.000051833333 -0.000155510000 0.805951610000 0.097024190000 0.708927420000 0.190874196667 0.904562896667 0.286311300000 0.624463330000 0.187768330000 0.436695000000 0.374568916667 0.812715536667 0.561853380000 0.236681623333 0.381659183333 0.855022440000 0.761791076667 0.619104456667 0.142686620000 0.557189823333 0.221405083333 0.335784740000 0.439031576667 0.780484206667 0.658547370000 0.903265436667 0.048367276667 0.854898160000 0.094311783333 0.952844103333 0.141467680000 0.300633376667 0.349683306667 0.950950070000 0.697970610000 0.651014690000 0.046955920000 0.171714310000 0.414142840000 0.757571470000 0.825324196667 0.587337896667 0.237986300000 0.706912710000 0.146543640000 0.560369070000 0.309419043333 0.845290473333 0.464128570000 rms dE/dt= 5.7159E+01; max dE/dt= 1.8729E+02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 10.060610377724 2 0.000000000000 0.000000000000 -97.976876137351 3 0.000000000000 0.000000000000 122.699864169631 4 0.000000000000 0.000000000000 92.109736896348 5 0.000000000000 0.000000000000 -162.713397970339 6 0.000000000000 0.000000000000 -39.316251372285 7 0.000000000000 0.000000000000 59.154063268055 8 0.000000000000 0.000000000000 -196.384657093951 9 0.000000000000 0.000000000000 187.288262304985 10 0.000000000000 0.000000000000 28.902483888086 11 0.000000000000 0.000000000000 -46.286531300905 12 0.000000000000 0.000000000000 81.839265137752 13 0.000000000000 0.000000000000 -97.699744811574 14 0.000000000000 0.000000000000 -3.655258115252 15 0.000000000000 0.000000000000 -12.719423864407 16 0.000000000000 0.000000000000 92.172802744607 17 0.000000000000 0.000000000000 -18.048665807435 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000002014387 -0.00319641522919 2 0.00000000000000 -2.00868575318653 14.57157997350155 3 1.73957321000000 -3.01302835489396 5.88495787801126 4 0.00000000000000 -2.00868565336798 8.97600507048840 5 1.73957321000000 -3.01302845592605 11.54856086685455 6 1.73957321000000 -1.00434305008804 17.57447590840602 7 -0.00000000000000 -4.01737105889824 2.93283830731025 8 0.00000000000000 -2.00868561636755 6.90185490750439 9 1.73957321000000 -3.01302849138052 13.53604811659580 10 -0.00000000000000 -2.00868580670914 17.57192140718627 11 1.73957321000000 -3.01302830178463 2.90778372317116 12 1.73957321000000 -1.00434308526150 19.54621108577222 13 -0.00000000000000 -4.01737102379698 0.96515090855047 14 1.73957321000000 -1.00434301435602 15.57142938659099 15 0.00000000000000 -4.01737109384145 4.89166634723726 16 -0.00000000000000 -2.00868569871514 11.51805176075950 17 1.73957321000000 -3.01302842009362 9.53988572728914 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.25988127264688 2 -0.00000000000000 0.00000000000000 2.52156536938663 3 -0.00000000000000 -0.00000000000000 -3.15980133119936 4 -0.00000000000000 -0.00000000000000 -2.37225240232108 5 -0.00000000000000 0.00000000000000 4.18822003784903 6 -0.00000000000000 0.00000000000000 1.01133588297948 7 -0.00000000000000 -0.00000000000000 -1.52380201064544 8 -0.00000000000000 0.00000000000000 5.05509332084922 9 -0.00000000000000 -0.00000000000000 -4.82264252551796 10 -0.00000000000000 -0.00000000000000 -0.74496906481523 11 -0.00000000000000 0.00000000000000 1.19078713019809 12 -0.00000000000000 -0.00000000000000 -2.10783705810572 13 -0.00000000000000 0.00000000000000 2.51443056812136 14 -0.00000000000000 0.00000000000000 0.09323649779511 15 -0.00000000000000 0.00000000000000 0.32659525315920 16 -0.00000000000000 -0.00000000000000 -2.37387604516511 17 -0.00000000000000 0.00000000000000 0.46379765007866 frms,max,avg= 1.4715579E+00 5.0550933E+00 0.000E+00 0.000E+00 8.689E-04 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -13.36363122452379 2 -0.00000000000000 0.00000000000000 129.66409376792467 3 -0.00000000000000 -0.00000000000000 -162.48350372780911 4 -0.00000000000000 -0.00000000000000 -121.98611294006133 5 -0.00000000000000 0.00000000000000 215.36691544921422 6 -0.00000000000000 0.00000000000000 52.00497768313535 7 -0.00000000000000 -0.00000000000000 -78.35704328384875 8 -0.00000000000000 0.00000000000000 259.94332818730101 9 -0.00000000000000 -0.00000000000000 -247.99022870069425 10 -0.00000000000000 -0.00000000000000 -38.30784632718135 11 -0.00000000000000 0.00000000000000 61.23273105753415 12 -0.00000000000000 -0.00000000000000 -108.38933040082512 13 -0.00000000000000 0.00000000000000 129.29720756639782 14 -0.00000000000000 0.00000000000000 4.79441308144178 15 -0.00000000000000 0.00000000000000 16.79420174623320 16 -0.00000000000000 -0.00000000000000 -122.06960400498838 17 -0.00000000000000 0.00000000000000 23.84943207074988 frms,max,avg= 7.5670541E+01 2.5994333E+02 0.000E+00 0.000E+00 4.468E-02 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file t195o_EIG Fermi (or HOMO) energy (hartree) = 0.94928 Average Vxc (hartree)= -0.52954 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 86, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -4.95260 -4.91958 -4.78847 -1.52093 -1.46695 -1.38662 -1.38659 -1.36906 -1.36887 -1.32844 -1.32834 -1.23623 -0.17412 -0.16190 -0.15824 -0.13081 -0.10806 -0.07967 -0.06580 -0.04130 -0.03542 -0.01279 0.22624 0.23356 0.23458 0.24080 0.24151 0.24968 0.25002 0.25301 0.26136 0.37174 0.37274 0.37472 0.37590 0.38282 0.38896 0.39702 0.42453 0.42500 0.44097 0.45800 0.46278 0.49050 0.50593 0.51534 0.55552 0.55728 0.55963 0.57602 0.57830 0.59333 0.59546 0.60855 0.60906 0.63598 0.63966 0.64039 0.64085 0.64561 0.64719 0.65200 0.70344 0.72298 0.72372 0.72894 0.73432 0.74455 0.75427 0.76413 0.76984 0.77490 0.78174 0.79880 0.81406 0.83576 0.85438 0.88090 0.88526 0.89996 0.92805 0.93741 0.94928 0.95607 0.96599 0.99512 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.29621939447303E+02 hartree : 2.84824098705986E+01 xc : -7.05647271743146E+01 Ewald energy : -5.67081666450974E+02 psp_core : 2.98070216518015E+01 local_psp : -1.96126520985601E+02 non_local_psp : 1.98255480560069E+01 total_energy : -6.26035995585179E+02 total_energy_eV : -1.70353057860456E+04 band_energy : 1.45568971329251E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.55991386E-02 sigma(3 2)= 1.35751036E-09 sigma(2 2)= 5.55991847E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.30970267E-01 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.3749E+03 GPa] - sigma(1 1)= 1.63578286E+03 sigma(3 2)= 3.99393269E-05 - sigma(2 2)= 1.63578421E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.85327765E+03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 1.74967000E+02 5.49380500E+01 5.58470000E+01 1.59994000E+01 ecut 2.00000000E+00 Hartree etotal -6.2603599559E+02 fcart -0.0000000000E+00 -0.0000000000E+00 -2.5988127265E-01 -0.0000000000E+00 0.0000000000E+00 2.5215653694E+00 -0.0000000000E+00 -0.0000000000E+00 -3.1598013312E+00 -0.0000000000E+00 -0.0000000000E+00 -2.3722524023E+00 -0.0000000000E+00 0.0000000000E+00 4.1882200378E+00 -0.0000000000E+00 0.0000000000E+00 1.0113358830E+00 -0.0000000000E+00 -0.0000000000E+00 -1.5238020106E+00 -0.0000000000E+00 0.0000000000E+00 5.0550933208E+00 -0.0000000000E+00 -0.0000000000E+00 -4.8226425255E+00 -0.0000000000E+00 -0.0000000000E+00 -7.4496906482E-01 -0.0000000000E+00 0.0000000000E+00 1.1907871302E+00 -0.0000000000E+00 -0.0000000000E+00 -2.1078370581E+00 -0.0000000000E+00 0.0000000000E+00 2.5144305681E+00 -0.0000000000E+00 0.0000000000E+00 9.3236497795E-02 -0.0000000000E+00 0.0000000000E+00 3.2659525316E-01 -0.0000000000E+00 -0.0000000000E+00 -2.3738760452E+00 -0.0000000000E+00 0.0000000000E+00 4.6379765008E-01 - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 6.57463242E+00 P mkmem 1 natom 17 nband 86 ngfft 50 50 50 nkpt 1 nline 1 nstep 1 nsym 6 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 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 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 0.000000 rprim -3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00 3.2873169550E+00 -5.6937982609E+00 0.0000000000E+00 3.2873169550E+00 1.8979320607E+00 3.8842192722E+01 spgroup 160 strten 5.5599138561E-02 5.5599184689E-02 1.3097026720E-01 1.3575103581E-09 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 -1 0 0 -1 0 0 0 1 0 -1 0 1 -1 0 1 0 1 -1 0 0 -1 1 0 1 0 1 -1 1 0 -1 0 0 1 -1 1 0 1 0 1 0 0 1 -1 1 tnons 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 tolwfr 1.00000000E-12 typat 1 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 xangst 8.0529051935E-21 2.0143874453E-08 -3.1964152292E-03 7.0414231579E-17 -2.0086857532E+00 1.4571579974E+01 1.7395732100E+00 -3.0130283549E+00 5.8849578780E+00 1.3938215914E-16 -2.0086856534E+00 8.9760050705E+00 1.7395732100E+00 -3.0130284559E+00 1.1548560867E+01 1.7395732100E+00 -1.0043430501E+00 1.7574475908E+01 -5.1741215368E-17 -4.0173710589E+00 2.9328383073E+00 1.1967077795E-16 -2.0086856164E+00 6.9018549075E+00 1.7395732100E+00 -3.0130284914E+00 1.3536048117E+01 -1.2529537741E-16 -2.0086858067E+00 1.7571921407E+01 1.7395732100E+00 -3.0130283018E+00 2.9077837232E+00 1.7395732100E+00 -1.0043430853E+00 1.9546211086E+01 -1.7260879260E-16 -4.0173710238E+00 9.6515090855E-01 1.7395732100E+00 -1.0043430144E+00 1.5571429387E+01 2.1117613192E-16 -4.0173710938E+00 4.8916663472E+00 -1.8081949848E-16 -2.0086856987E+00 1.1518051761E+01 1.7395732100E+00 -3.0130284201E+00 9.5398857273E+00 xcart 1.5217785390E-20 3.8066405971E-08 -6.0403493902E-03 1.3306361354E-16 -3.7958659606E+00 2.7536295473E+01 3.2873169550E+00 -5.6937984214E+00 1.1120958693E+01 2.6339410859E-16 -3.7958657719E+00 1.6962191351E+01 3.2873169550E+00 -5.6937986123E+00 2.1823617267E+01 3.2873169550E+00 -1.8979333081E+00 3.3210946396E+01 -9.7776726829E-17 -7.5917310755E+00 5.5422611929E+00 2.2614499643E-16 -3.7958657020E+00 1.3042615584E+01 3.2873169550E+00 -5.6937986793E+00 2.5579423862E+01 -2.3677394903E-16 -3.7958660617E+00 3.3206119088E+01 3.2873169550E+00 -5.6937983210E+00 5.4949148905E+00 3.2873169550E+00 -1.8979333746E+00 3.6936985888E+01 -3.2618334614E-16 -7.5917310092E+00 1.8238708941E+00 3.2873169550E+00 -1.8979332406E+00 2.9425737038E+01 3.9906505514E-16 -7.5917311415E+00 9.2439097297E+00 -3.4169933162E-16 -3.7958658576E+00 2.1765963412E+01 3.2873169550E+00 -5.6937985446E+00 1.8027771364E+01 xred -1.0367666667E-04 5.1833333333E-05 -1.5551000000E-04 8.0595161000E-01 9.7024190000E-02 7.0892742000E-01 1.9087419667E-01 9.0456289667E-01 2.8631130000E-01 6.2446333000E-01 1.8776833000E-01 4.3669500000E-01 3.7456891667E-01 8.1271553667E-01 5.6185338000E-01 2.3668162333E-01 3.8165918333E-01 8.5502244000E-01 7.6179107667E-01 6.1910445667E-01 1.4268662000E-01 5.5718982333E-01 2.2140508333E-01 3.3578474000E-01 4.3903157667E-01 7.8048420667E-01 6.5854737000E-01 9.0326543667E-01 4.8367276667E-02 8.5489816000E-01 9.4311783333E-02 9.5284410333E-01 1.4146768000E-01 3.0063337667E-01 3.4968330667E-01 9.5095007000E-01 6.9797061000E-01 6.5101469000E-01 4.6955920000E-02 1.7171431000E-01 4.1414284000E-01 7.5757147000E-01 8.2532419667E-01 5.8733789667E-01 2.3798630000E-01 7.0691271000E-01 1.4654364000E-01 5.6036907000E-01 3.0941904333E-01 8.4529047333E-01 4.6412857000E-01 znucl 71.00000 25.00000 26.00000 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= 3.4 wall= 3.5 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.4 wall= 3.5