.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_t183/t183.abi - output file -> t183.abo - root for input files -> t183i - root for output files -> t183o DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 16 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 1 - mband = 44 mffmem = 1 mkmem = 1 mpw = 85 nfft = 4096 nkpt = 1 ================================================================================ P This job should need less than 2.677 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 2 : space group Cc (# 9); Bravais mC (1-face-center monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 16 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 1 - mband = 44 mffmem = 1 mkmem = 1 mpw = 85 nfft = 4096 nkpt = 1 ================================================================================ P This job should need less than 2.771 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 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 -------- acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr acell2 1.1699452860E+01 1.1706177496E+01 1.1706177496E+01 Bohr amu 2.43050000E+01 5.49380500E+01 1.59994000E+01 chksymtnons1 1 chksymtnons2 2 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 jdtset 1 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.16994529E+01 P mkmem 1 natom 16 nband 44 ndtset 2 ngfft 16 16 16 nkpt 1 nline 1 nstep 1 nsym1 1 nsym2 2 ntypat 3 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 0.000000 0.000000 rprim1 -1.0133605365E+01 -2.4638249321E-02 5.8469335976E+00 1.0135697292E+01 1.7629255094E-02 5.8573478783E+00 3.3551501674E+00 9.5660714744E+00 -5.8533095336E+00 rprim2 -8.6616062186E-01 -2.1059317572E-03 4.9976128520E-01 8.6581800447E-01 1.4805618452E-03 5.0035686372E-01 2.8663739471E-01 8.1720689891E-01 -5.0001188819E-01 spgroup1 1 spgroup2 9 symafm1 1 symafm2 1 1 symrel1 1 0 0 0 1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 tnons1 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 -0.4994345 0.4994345 tolsym1 1.00000000E-05 tolsym2 1.00000000E-04 tolwfr 1.00000000E-12 typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 xangst1 1.7767179977E+00 5.0610006102E+00 -3.0955200796E+00 8.8949035555E-01 2.5281382857E+00 1.5499564401E+00 4.4583917722E+00 5.0656699745E+00 -1.5458162550E+00 1.7772591743E+00 5.0590651661E+00 1.3211162630E-03 8.8900154264E-01 2.5298412860E+00 -1.5469682726E+00 3.5707844091E+00 2.5345006960E+00 2.8501934830E-03 -9.0451252720E-01 5.0542086244E+00 -1.5485839953E+00 -1.7923384578E+00 2.5232562232E+00 2.4950330300E-04 1.7514782121E+00 1.2389779630E+00 3.0369163067E+00 1.7499912980E+00 1.2419595897E+00 6.4250541880E-02 -8.2370807833E-01 1.2349488555E+00 1.5488380167E+00 2.6730473804E+00 3.8736026219E+00 -1.5455995507E+00 2.8923295203E-02 3.8142966861E+00 3.0355477282E+00 2.7397328547E-02 3.8171669196E+00 6.2993462503E-02 -8.9414509397E-01 1.1825726542E+00 4.6455124213E+00 2.6026874806E+00 3.8211254069E+00 1.5511461509E+00 xangst2 1.7768623622E+00 5.0611617523E+00 -3.0954722703E+00 8.8949296346E-01 2.5281344144E+00 1.5499517735E+00 4.4584732579E+00 5.0657676057E+00 -1.5458179106E+00 1.7773049264E+00 5.0591525962E+00 1.3318310017E-03 8.8897573826E-01 2.5299538421E+00 -1.5469359231E+00 3.5707235532E+00 2.5344916818E+00 2.7696238598E-03 -9.0436749078E-01 5.0544633337E+00 -1.5485687307E+00 -1.7922087384E+00 2.5233615717E+00 1.8593235811E-04 1.7514451863E+00 1.2389778474E+00 3.0369911128E+00 1.7499487217E+00 1.2419287460E+00 6.4312014544E-02 -8.2373821223E-01 1.2349458536E+00 1.5488840020E+00 2.6731445325E+00 3.8737498113E+00 -1.5454893007E+00 2.8971203245E-02 3.8142742459E+00 3.0355326792E+00 2.7474059676E-02 3.8171391049E+00 6.2972832825E-02 -8.9422708041E-01 1.1823696675E+00 4.6454501479E+00 2.6027657717E+00 3.8211055444E+00 1.5511465995E+00 xcart1 3.3575104310E+00 9.5639051116E+00 -5.8496851894E+00 1.6808931698E+00 4.7774889860E+00 2.9289931897E+00 8.4251394425E+00 9.5727289314E+00 -2.9211693737E+00 3.3585331065E+00 9.5602476523E+00 2.4965479268E-03 1.6799694473E+00 4.7807071902E+00 -2.9233463714E+00 6.7478046128E+00 4.7895121990E+00 5.3860851086E-03 -1.7092809602E+00 9.5510701185E+00 -2.9263996449E+00 -3.3870288228E+00 4.7682632249E+00 4.7149291192E-04 3.3098141486E+00 2.3413290348E+00 5.7389401081E+00 3.3070042882E+00 2.3469634926E+00 1.2141592804E-01 -1.5565826815E+00 2.3337151251E+00 2.9268796758E+00 5.0513274892E+00 7.3200481029E+00 -2.9207598620E+00 5.4657106794E-02 7.2079761263E+00 5.7363538696E+00 5.1773447727E-02 7.2134000816E+00 1.1904039229E-01 -1.6896893507E+00 2.2347384487E+00 8.7787462231E+00 4.9183665478E+00 7.2208805384E+00 2.9312414173E+00 xcart2 3.3577832403E+00 9.5642096261E+00 -5.8495948428E+00 1.6808980981E+00 4.7774816704E+00 2.9289843711E+00 8.4252934281E+00 9.5729134277E+00 -2.9211725024E+00 3.3586195655E+00 9.5604128713E+00 2.5167958486E-03 1.6799206841E+00 4.7809198905E+00 -2.9232852397E+00 6.7476896117E+00 4.7894951647E+00 5.2338305861E-03 -1.7090068811E+00 9.5515514494E+00 -2.9263707989E+00 -3.3867836885E+00 4.7684623048E+00 3.5136123606E-04 3.3097517389E+00 2.3413288162E+00 5.7390814712E+00 3.3069238306E+00 2.3469052064E+00 1.2153209454E-01 -1.5566396263E+00 2.3337094522E+00 2.9269665753E+00 5.0515110801E+00 7.3203262507E+00 -2.9205515197E+00 5.4747639874E-02 7.2079337205E+00 5.7363254310E+00 5.1918448547E-02 7.2133475194E+00 1.1900140785E-01 -1.6898442826E+00 2.2343548594E+00 8.7786285434E+00 4.9185144965E+00 7.2208430037E+00 2.9312422651E+00 xred1 4.2000000000E-05 3.5000000000E-04 9.9977300000E-01 5.0004500000E-01 5.0034000000E-01 4.9978600000E-01 4.0000000000E-05 5.0032600000E-01 9.9977400000E-01 5.0003600000E-01 5.0034700000E-01 9.9975700000E-01 2.0000000001E-06 3.1900000000E-04 4.9975600000E-01 7.0000000001E-06 5.0032300000E-01 4.9975500000E-01 4.9999000000E-01 3.1700000000E-04 9.9971900000E-01 5.0003300000E-01 3.3500000000E-04 4.9974300000E-01 4.8984300000E-01 7.3530400000E-01 2.4466000000E-01 1.0136000000E-02 2.5534000000E-01 2.4489800000E-01 4.8991900000E-01 2.5522600000E-01 2.4474900000E-01 1.0197000000E-02 2.5541000000E-01 7.6476500000E-01 9.8993900000E-01 7.4531400000E-01 7.5467000000E-01 5.1023900000E-01 2.6535700000E-01 7.5488600000E-01 9.8988700000E-01 7.4525600000E-01 2.3478700000E-01 5.1015600000E-01 7.4545200000E-01 7.5478300000E-01 xred2 4.3500000000E-05 3.5075000000E-04 9.9977375000E-01 5.0004350000E-01 5.0033925000E-01 4.9978525000E-01 3.8000000000E-05 5.0032425000E-01 9.9977775000E-01 5.0003800000E-01 5.0034325000E-01 9.9975875000E-01 1.7500000000E-05 3.1375000000E-04 4.9976275000E-01 -1.4999999999E-06 5.0030375000E-01 4.9975325000E-01 4.9999850000E-01 3.1875000000E-04 9.9973825000E-01 5.0001750000E-01 3.2825000000E-04 4.9974825000E-01 4.8986500000E-01 7.3532825000E-01 2.4467525000E-01 1.0146000000E-02 2.5534425000E-01 2.4489225000E-01 4.8992900000E-01 2.5523075000E-01 2.4474875000E-01 1.0218000000E-02 2.5543075000E-01 7.6477825000E-01 9.8992900000E-01 7.4531425000E-01 7.5466525000E-01 5.1021800000E-01 2.6534375000E-01 7.5486525000E-01 9.8986500000E-01 7.4524075000E-01 2.3476275000E-01 5.1014600000E-01 7.4545775000E-01 7.5477875000E-01 znucl 12.00000 25.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. Found potentially symmetry-breaking value of tnons (see input variable chksymtnons). The following shift of all reduced symmetry-corrected atomic positions might possibly remove this problem: 0.0000000000E+00 -2.8275000000E-04 2.8275000000E-04 For your convenience, you might cut+paste the shifted new atomic positions (for image 1 only): xred 4.3500000000E-05 6.8000000000E-05 1.0000565000E+00 5.0004350000E-01 5.0005650000E-01 5.0006800000E-01 3.8000000000E-05 5.0004150000E-01 1.0000605000E+00 5.0003800000E-01 5.0006050000E-01 1.0000415000E+00 1.7500000000E-05 3.1000000000E-05 5.0004550000E-01 -1.4999999999E-06 5.0002100000E-01 5.0003600000E-01 4.9999850000E-01 3.6000000000E-05 1.0000210000E+00 5.0001750000E-01 4.5500000000E-05 5.0003100000E-01 4.8986500000E-01 7.3504550000E-01 2.4495800000E-01 1.0146000000E-02 2.5506150000E-01 2.4517500000E-01 4.8992900000E-01 2.5494800000E-01 2.4503150000E-01 1.0218000000E-02 2.5514800000E-01 7.6506100000E-01 9.8992900000E-01 7.4503150000E-01 7.5494800000E-01 5.1021800000E-01 2.6506100000E-01 7.5514800000E-01 9.8986500000E-01 7.4495800000E-01 2.3504550000E-01 5.1014600000E-01 7.4517500000E-01 7.5506150000E-01 ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 16, nkpt: 1, mband: 44, nsppol: 1, nspinor: 1, nspden: 1, mpw: 85, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 8.40000000E+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)=-10.1336054 -0.0246382 5.8469336 G(1)= -0.0495249 0.0696795 0.0854894 R(2)= 10.1356973 0.0176293 5.8573479 G(2)= 0.0492188 0.0350232 0.0854510 R(3)= 3.3551502 9.5660715 -5.8533095 G(3)= -0.0002183 0.1046510 0.0000627 Unit cell volume ucvol= 1.1334698E+03 bohr^3 Angles (23,13,12)= 9.00457586E+01 1.19991829E+02 1.19992504E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 2.000 => boxcut(ratio)= 2.14691 --- 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/12mg.2.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/12mg.2.hgh - Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998) - 12.00000 2.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6518120 cc1 = -2.8642970; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5564780; h11s= 2.9709570; h22s= 1.3299410; h33s= 0.0000000 rrp = 0.6775690; h11p= 1.0498810; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0051520; 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= -7.15372539 --- l ekb(1:nproj) --> 0 0.721843 1.905447 1 1.063023 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/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 3.69337016E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 169.000 169.000 ================================================================================ --- !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 -134.61453516029 -1.346E+02 2.983E-02 1.720E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03700534E-02 sigma(3 2)= 5.67649966E-04 sigma(2 2)= 1.06163426E-02 sigma(3 1)= -5.57678226E-04 sigma(3 3)= 1.06895437E-02 sigma(2 1)= -6.40039644E-06 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 2.983E-02 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [-10.1336054, -0.0246382, 5.8469336, ] - [ 10.1356973, 0.0176293, 5.8573479, ] - [ 3.3551502, 9.5660715, -5.8533095, ] lattice_lengths: [ 11.69945, 11.70646, 11.70590, ] lattice_angles: [ 90.046, 119.992, 119.993, ] # degrees, (23, 13, 12) lattice_volume: 1.1334698E+03 convergence: {deltae: -1.346E+02, res2: 1.720E+03, residm: 2.983E-02, diffor: null, } etotal : -1.34614535E+02 entropy : 0.00000000E+00 fermie : 7.38277879E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.03700534E-02, -6.40039644E-06, -5.57678226E-04, ] - [ -6.40039644E-06, 1.06163426E-02, 5.67649966E-04, ] - [ -5.57678226E-04, 5.67649966E-04, 1.06895437E-02, ] pressure_GPa: -3.1065E+02 xred : - [ 4.2000E-05, 3.5000E-04, 9.9977E-01, Mg] - [ 5.0004E-01, 5.0034E-01, 4.9979E-01, Mg] - [ 4.0000E-05, 5.0033E-01, 9.9977E-01, Mg] - [ 5.0004E-01, 5.0035E-01, 9.9976E-01, Mg] - [ 2.0000E-06, 3.1900E-04, 4.9976E-01, Mn] - [ 7.0000E-06, 5.0032E-01, 4.9976E-01, Mn] - [ 4.9999E-01, 3.1700E-04, 9.9972E-01, Mn] - [ 5.0003E-01, 3.3500E-04, 4.9974E-01, Mn] - [ 4.8984E-01, 7.3530E-01, 2.4466E-01, O] - [ 1.0136E-02, 2.5534E-01, 2.4490E-01, O] - [ 4.8992E-01, 2.5523E-01, 2.4475E-01, O] - [ 1.0197E-02, 2.5541E-01, 7.6477E-01, O] - [ 9.8994E-01, 7.4531E-01, 7.5467E-01, O] - [ 5.1024E-01, 2.6536E-01, 7.5489E-01, O] - [ 9.8989E-01, 7.4526E-01, 2.3479E-01, O] - [ 5.1016E-01, 7.4545E-01, 7.5478E-01, O] cartesian_forces: # hartree/bohr - [ -7.49690413E-02, -7.69065580E-02, -1.13428608E-01, ] - [ 3.70722831E-02, 3.06166246E-02, 9.17254120E-03, ] - [ 5.52948470E-03, -2.79256183E-02, 1.05203604E-02, ] - [ -1.67324654E-02, -7.85212652E-02, 6.67287682E-02, ] - [ -3.92988761E-02, -3.58209871E-03, 2.62087786E-03, ] - [ 2.31213780E-02, -7.98552258E-03, -2.71664672E-02, ] - [ 1.09347063E-02, -2.96356907E-02, -2.38997497E-02, ] - [ 2.77575791E-03, -1.57059027E-02, 1.76845053E-02, ] - [ -7.46250894E-01, -5.29335886E-01, -1.50701620E+00, ] - [ -8.67381990E-01, -6.04282865E-01, 1.41075098E+00, ] - [ 1.61140762E+00, -5.45270114E-01, 1.07747113E-01, ] - [ 5.97372214E-02, 1.75772553E+00, -3.07672253E-02, ] - [ 6.93667411E-01, 6.27328746E-01, -1.33610993E+00, ] - [ 6.98865264E-01, 5.24195665E-01, 1.35193441E+00, ] - [ 1.19913232E-02, -1.62709688E+00, 4.60410331E-02, ] - [ -1.41046918E+00, 6.06381833E-01, 1.51876010E-02, ] force_length_stats: {min: 2.38143221E-02, max: 1.76300446E+00, mean: 8.67037879E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.88085348 2 2.00000 1.91182752 3 2.00000 1.84371459 4 2.00000 1.83350390 5 2.00000 1.83926590 6 2.00000 1.89774841 7 2.00000 2.00444300 8 2.00000 1.91889469 9 2.00000 3.98841332 10 2.00000 3.95590170 11 2.00000 3.99070365 12 2.00000 4.02238647 13 2.00000 3.98160318 14 2.00000 3.86149389 15 2.00000 3.96418704 16 2.00000 3.82538310 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 92.540E-04; max= 29.835E-03 reduced coordinates (array xred) for 16 atoms 0.000042000000 0.000350000000 0.999773000000 0.500045000000 0.500340000000 0.499786000000 0.000040000000 0.500326000000 0.999774000000 0.500036000000 0.500347000000 0.999757000000 0.000002000000 0.000319000000 0.499756000000 0.000007000000 0.500323000000 0.499755000000 0.499990000000 0.000317000000 0.999719000000 0.500033000000 0.000335000000 0.499743000000 0.489843000000 0.735304000000 0.244660000000 0.010136000000 0.255340000000 0.244898000000 0.489919000000 0.255226000000 0.244749000000 0.010197000000 0.255410000000 0.764765000000 0.989939000000 0.745314000000 0.754670000000 0.510239000000 0.265357000000 0.754886000000 0.989887000000 0.745256000000 0.234787000000 0.510156000000 0.745452000000 0.754783000000 rms dE/dt= 7.9753E+00; max dE/dt= 1.7001E+01; dE/dt below (all hartree) 1 -0.107921521649 1.322271527097 0.376383464486 2 0.313269449149 -0.533358557044 -0.310483978107 3 -0.015695810265 -0.220512890442 0.363255330097 4 -0.571183043397 -0.323212737620 1.250954299856 5 -0.423181196446 0.279694664578 0.234551247826 6 0.383417161959 -0.178425664485 -0.107109161803 7 0.240288536984 -0.073657873816 0.160007116289 8 -0.085188197560 -0.234780262176 0.297533781729 9 1.226640153210 16.296884506623 -1.200493371888 10 -17.062692084337 0.435576499717 17.001462248131 11 15.676414651637 -17.057578072845 0.493345738826 12 0.819025091159 -0.559590047304 -17.141955322837 13 14.847424597366 0.680859832264 -16.096004765458 14 -0.819260197897 -15.114816677662 0.607089646200 15 -0.197301883494 -0.465872868281 15.847274964772 16 -14.376528327730 14.093100952951 -0.926368112987 cartesian coordinates (angstrom) at end: 1 1.77671799767100 5.06100061018500 -3.09552007963600 2 0.88949035554900 2.52813828569200 1.54995644011200 3 4.45839177216600 5.06566997451200 -1.54581625500200 4 1.77725917426500 5.05906516607400 0.00132111626300 5 0.88900154263800 2.52984128600700 -1.54696827257500 6 3.57078440912400 2.53450069598600 0.00285019348300 7 -0.90451252719900 5.05420862436600 -1.54858399528700 8 -1.79233845784200 2.52325622318200 0.00024950330300 9 1.75147821212100 1.23897796300200 3.03691630667200 10 1.74999129803400 1.24195958969800 0.06425054188000 11 -0.82370807832600 1.23494885553500 1.54883801670400 12 2.67304738040400 3.87360262185900 -1.54559955071200 13 0.02892329520300 3.81429668611400 3.03554772818600 14 0.02739732854700 3.81716691961300 0.06299346250300 15 -0.89414509396800 1.18257265420700 4.64551242126200 16 2.60268748059900 3.82112540688100 1.55114615093000 cartesian forces (hartree/bohr) at end: 1 -0.07496904132690 -0.07690655800014 -0.11342860808300 2 0.03707228313354 0.03061662460794 0.00917254119756 3 0.00552948470083 -0.02792561825911 0.01052036044031 4 -0.01673246540179 -0.07852126520336 0.06672876822987 5 -0.03929887614496 -0.00358209870559 0.00262087786301 6 0.02312137799012 -0.00798552258482 -0.02716646724104 7 0.01093470626464 -0.02963569066333 -0.02389974966362 8 0.00277575790503 -0.01570590269545 0.01768450526312 9 -0.74625089369271 -0.52933588629042 -1.50701620164181 10 -0.86738199015473 -0.60428286535422 1.41075097689395 11 1.61140762019969 -0.54527011445869 0.10774711277842 12 0.05973722137031 1.75772553256415 -0.03076722526631 13 0.69366741130981 0.62732874627650 -1.33610993231557 14 0.69886526375083 0.52419566504173 1.35193440745129 15 0.01199132322081 -1.62709687912270 0.04604103311842 16 -1.41046918312451 0.60638183284752 0.01518760097541 frms,max,avg= 6.8491377E-01 1.7577255E+00 4.626E-03 -1.273E-03 9.642E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -3.85506278057226 -3.95469388537979 -5.83273305265008 2 1.90633328597269 1.57437000532210 0.47167099309422 3 0.28433751170643 -1.43599290680189 0.54097863936641 4 -0.86041789325264 -4.03772546122043 3.43133093665543 5 -2.02082929250969 -0.18419890599969 0.13477094709055 6 1.18894896009914 -0.41063204697962 -1.39695579517812 7 0.56228515652894 -1.52392835803518 -1.22897443748099 8 0.14273519839892 -0.80762992089634 0.90937374716347 9 -38.37376061272057 -27.21954339473826 -77.49388235253136 10 -44.60257150953391 -31.07347168822320 72.54372588233309 11 82.86190447434075 -28.03891428252650 5.54057884207149 12 3.07181117223182 90.38587341010033 -1.58211420189350 13 35.66980945875973 32.25853843332899 -68.70552937129024 14 35.93709375544574 26.95522261286630 69.51925653170298 15 0.61661858041868 -83.66867853811907 2.36752491445066 16 -72.52923546531379 31.18140492730225 0.78097777709600 frms,max,avg= 3.5219679E+01 9.0385873E+01 2.379E-01 -6.544E-02 4.958E-01 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file t183o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.73828 Average Vxc (hartree)= -0.46497 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 44, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.25946 -0.20177 -0.19283 -0.19264 -0.19206 -0.17446 -0.17417 -0.17413 0.16719 0.17038 0.17062 0.17111 0.21269 0.21286 0.21854 0.43649 0.43669 0.43706 0.43907 0.43948 0.43997 0.51146 0.51248 0.51414 0.51738 0.52076 0.52275 0.52367 0.52510 0.52909 0.54043 0.54472 0.55098 0.55146 0.55992 0.56367 0.58270 0.59263 0.60229 0.66130 0.72128 0.73828 0.75951 0.77915 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.85096533446000E+01 hartree : 3.26448693494167E+00 xc : -3.11468933592395E+01 Ewald energy : -1.60769651633957E+02 psp_core : 3.25846352189816E+00 local_psp : -2.01131236308383E+01 non_local_psp : 2.23825296623012E+01 total_energy : -1.34614535160294E+02 total_energy_eV : -3.66304778938222E+03 band_energy : 2.85542023254555E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03700534E-02 sigma(3 2)= 5.67649966E-04 sigma(2 2)= 1.06163426E-02 sigma(3 1)= -5.57678226E-04 sigma(3 3)= 1.06895437E-02 sigma(2 1)= -6.40039644E-06 -Cartesian components of stress tensor (GPa) [Pressure= -3.1065E+02 GPa] - sigma(1 1)= 3.05097452E+02 sigma(3 2)= 1.67008358E+01 - sigma(2 2)= 3.12343530E+02 sigma(3 1)= -1.64074571E+01 - sigma(3 3)= 3.14497181E+02 sigma(2 1)= -1.88306133E-01 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 16, nkpt: 1, mband: 44, nsppol: 1, nspinor: 1, nspden: 1, mpw: 85, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 8.40000000E+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)=-10.1336054 -0.0246382 5.8469336 G(1)= -0.0495242 0.0696786 0.0854906 R(2)= 10.1354192 0.0173317 5.8572663 G(2)= 0.0492203 0.0350211 0.0854537 R(3)= 3.3554282 9.5663690 -5.8532279 G(3)= -0.0002167 0.1046489 0.0000654 Unit cell volume ucvol= 1.1334699E+03 bohr^3 Angles (23,13,12)= 9.00457586E+01 1.19992166E+02 1.19992166E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 2.000 => boxcut(ratio)= 2.14696 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 169.000 169.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -134.64836853295 -1.346E+02 2.983E-02 1.716E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05185284E-02 sigma(3 2)= 6.36123193E-04 sigma(2 2)= 1.05617268E-02 sigma(3 1)= -4.60374207E-04 sigma(3 3)= 1.06260883E-02 sigma(2 1)= -8.34072196E-05 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 2.983E-02 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [-10.1336054, -0.0246382, 5.8469336, ] - [ 10.1354192, 0.0173317, 5.8572663, ] - [ 3.3554282, 9.5663690, -5.8532279, ] lattice_lengths: [ 11.69945, 11.70618, 11.70618, ] lattice_angles: [ 90.046, 119.992, 119.992, ] # degrees, (23, 13, 12) lattice_volume: 1.1334699E+03 convergence: {deltae: -1.346E+02, res2: 1.716E+03, residm: 2.983E-02, diffor: null, } etotal : -1.34648369E+02 entropy : 0.00000000E+00 fermie : 7.38279295E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.05185284E-02, -8.34072196E-05, -4.60374207E-04, ] - [ -8.34072196E-05, 1.05617268E-02, 6.36123193E-04, ] - [ -4.60374207E-04, 6.36123193E-04, 1.06260883E-02, ] pressure_GPa: -3.1094E+02 xred : - [ 4.3500E-05, 3.5075E-04, 9.9977E-01, Mg] - [ 5.0004E-01, 5.0034E-01, 4.9979E-01, Mg] - [ 3.8000E-05, 5.0032E-01, 9.9978E-01, Mg] - [ 5.0004E-01, 5.0034E-01, 9.9976E-01, Mg] - [ 1.7500E-05, 3.1375E-04, 4.9976E-01, Mn] - [ -1.5000E-06, 5.0030E-01, 4.9975E-01, Mn] - [ 5.0000E-01, 3.1875E-04, 9.9974E-01, Mn] - [ 5.0002E-01, 3.2825E-04, 4.9975E-01, Mn] - [ 4.8986E-01, 7.3533E-01, 2.4468E-01, O] - [ 1.0146E-02, 2.5534E-01, 2.4489E-01, O] - [ 4.8993E-01, 2.5523E-01, 2.4475E-01, O] - [ 1.0218E-02, 2.5543E-01, 7.6478E-01, O] - [ 9.8993E-01, 7.4531E-01, 7.5467E-01, O] - [ 5.1022E-01, 2.6534E-01, 7.5487E-01, O] - [ 9.8986E-01, 7.4524E-01, 2.3476E-01, O] - [ 5.1015E-01, 7.4546E-01, 7.5478E-01, O] cartesian_forces: # hartree/bohr - [ -2.05223265E-02, -2.10051047E-02, -5.54399801E-02, ] - [ 8.53636409E-03, -6.19317842E-02, -5.24940822E-03, ] - [ -4.00195625E-02, -3.78407371E-03, -2.23249311E-02, ] - [ -1.54674626E-02, -3.83636059E-02, 2.00817951E-02, ] - [ -2.81088517E-02, 3.20017412E-03, -6.05439328E-03, ] - [ 1.44688191E-02, -1.57523061E-02, -2.87485236E-02, ] - [ 1.88262761E-02, -2.18894115E-02, -2.12222636E-02, ] - [ -1.36714509E-02, -1.71336697E-02, 1.88820849E-02, ] - [ -7.66488129E-01, -5.15942479E-01, -1.42038864E+00, ] - [ -7.64060891E-01, -5.27436312E-01, 1.36150685E+00, ] - [ 1.57120905E+00, -5.48524100E-01, 1.08791782E-01, ] - [ -5.05284542E-03, 1.68357342E+00, -3.96899393E-03, ] - [ 7.22639278E-01, 6.46613824E-01, -1.35686965E+00, ] - [ 7.93712926E-01, 5.58580168E-01, 1.37567028E+00, ] - [ 6.91694685E-02, -1.69289471E+00, 2.29707138E-02, ] - [ -1.54517066E+00, 5.72689971E-01, 1.23632678E-02, ] force_length_stats: {min: 2.89310272E-02, max: 1.69446291E+00, mean: 8.58402386E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.89628427 2 2.00000 1.89593134 3 2.00000 1.83816504 4 2.00000 1.83844477 5 2.00000 1.87888777 6 2.00000 1.95121426 7 2.00000 1.95100359 8 2.00000 1.87893705 9 2.00000 3.97645333 10 2.00000 3.89072664 11 2.00000 3.98602075 12 2.00000 3.94215931 13 2.00000 3.98667127 14 2.00000 3.94182418 15 2.00000 3.97600579 16 2.00000 3.89088824 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 92.539E-04; max= 29.832E-03 reduced coordinates (array xred) for 16 atoms 0.000043500000 0.000350750000 0.999773750000 0.500043500000 0.500339250000 0.499785250000 0.000038000000 0.500324250000 0.999777750000 0.500038000000 0.500343250000 0.999758750000 0.000017500000 0.000313750000 0.499762750000 -0.000001500000 0.500303750000 0.499753250000 0.499998500000 0.000318750000 0.999738250000 0.500017500000 0.000328250000 0.499748250000 0.489865000000 0.735328250000 0.244675250000 0.010146000000 0.255344250000 0.244892250000 0.489929000000 0.255230750000 0.244748750000 0.010218000000 0.255430750000 0.764778250000 0.989929000000 0.745314250000 0.754665250000 0.510218000000 0.265343750000 0.754865250000 0.989865000000 0.745240750000 0.234762750000 0.510146000000 0.745457750000 0.754778750000 rms dE/dt= 7.9528E+00; max dE/dt= 1.6072E+01; dE/dt below (all hartree) 1 0.106181364193 0.507959641618 -0.079832582771 2 0.106181364193 -0.079832582771 0.507959641618 3 -0.284593128109 0.511310174581 0.014676185034 4 -0.284593128109 0.014676185034 0.511310174581 5 -0.258855359506 0.295168205334 0.003131924069 6 0.304834070525 -0.003120295336 -0.091261891808 7 0.304834070525 -0.091261891808 -0.003120295336 8 -0.258855359506 0.003131924069 0.295168205334 9 0.515428065138 16.072081610848 -0.831399891422 10 -15.725816654055 -0.246622847632 15.553478267380 11 15.262909618433 -16.577711508787 0.586954339736 12 0.003993372796 0.020147418367 -16.137095067554 13 15.262909618433 0.586954339736 -16.577711508787 14 0.003993372796 -16.137095067554 0.020147418367 15 0.515428065138 -0.831399891422 16.072081610848 16 -15.725816654055 15.553478267380 -0.246622847632 cartesian coordinates (angstrom) at end: 1 1.77686236216346 5.06116175230728 -3.09547227030086 2 0.88949296345685 2.52813441441530 1.54995177348513 3 4.45847325785154 5.06576760572782 -1.54581791060398 4 1.77730492636926 5.05915259620276 0.00133183100175 5 0.88897573826091 2.52995384213880 -1.54693592307784 6 3.57072355315883 2.53449168179287 0.00276962385980 7 -0.90436749077603 5.05446333371970 -1.54856873068303 8 -1.79220873839661 2.52336157171178 0.00018593235811 9 1.75144518633160 1.23897784735091 3.03699111277678 10 1.74994872167736 1.24192874596489 0.06431201454409 11 -0.82373821222730 1.23494585355142 1.54888400195084 12 2.67314453250747 3.87374981129943 -1.54548930072820 13 0.02897120324530 3.81427424593285 3.03553267915451 14 0.02747405967634 3.81713910488314 0.06297283282497 15 -0.89422708040790 1.18236966750106 4.64545014786664 16 2.60276577165164 3.82110554435939 1.55114659954626 cartesian forces (hartree/bohr) at end: 1 -0.02052232645740 -0.02100510469012 -0.05543998005125 2 0.00853636409177 -0.06193178421268 -0.00524940822156 3 -0.04001956254384 -0.00378407370996 -0.02232493112584 4 -0.01546746263568 -0.03836360587597 0.02008179507970 5 -0.02810885169568 0.00320017411630 -0.00605439327910 6 0.01446881907439 -0.01575230607763 -0.02874852359592 7 0.01882627613171 -0.02188941154068 -0.02122226355815 8 -0.01367145090285 -0.01713366970873 0.01888208485642 9 -0.76648812924191 -0.51594247867996 -1.42038863549870 10 -0.76406089091115 -0.52743631165061 1.36150685468788 11 1.57120904881282 -0.54852409961093 0.10879178165357 12 -0.00505284542339 1.68357341905851 -0.00396899393064 13 0.72263927776625 0.64661382353091 -1.35686965185638 14 0.79371292595930 0.55858016846262 1.37567028320215 15 0.06916946845640 -1.69289471036162 0.02297071379253 16 -1.54517066048073 0.57268997095055 0.01236326784528 frms,max,avg= 6.8346323E-01 1.6928947E+00 7.617E-04 4.172E-03 2.961E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -1.05530036794371 -1.08012582073483 -2.85083815757081 2 0.43895745375873 -3.18466012139152 -0.26993540129097 3 -2.05788847405441 -0.19458487743751 -1.14799401911515 4 -0.79536884107509 -1.97273576563581 1.03264733560187 5 -1.44541514815606 0.16455955563436 -0.31132939378840 6 0.74401652876000 -0.81001607854718 -1.47830839703273 7 0.96808596091909 -1.12559870348549 -1.09129257776898 8 -0.70301421225599 -0.88104864647713 0.97095576068796 9 -39.41440101796764 -26.53082674223374 -73.03931417213170 10 -39.28958741514070 -27.12186334757176 70.01149151840707 11 80.79481099624810 -28.20624091265135 5.59429787098449 12 -0.25982773666232 86.57281874357658 -0.20409385671101 13 37.15960260647958 33.25021689457246 -69.77303698137044 14 40.81435623516443 28.72334472060836 70.73980423448629 15 3.55683677793774 -87.05213877399805 1.18120149621003 16 -79.45586334601175 29.44889987577263 0.63574474040249 frms,max,avg= 3.5145090E+01 8.7052139E+01 3.917E-02 2.145E-01 1.522E-01 e/A length scales= 11.699452860358 11.706177496209 11.706177496209 bohr = 6.191083806675 6.194642330703 6.194642330703 angstroms prteigrs : about to open file t183o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.73828 Average Vxc (hartree)= -0.46511 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 44, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.25946 -0.20177 -0.19284 -0.19265 -0.19206 -0.17445 -0.17417 -0.17413 0.16719 0.17039 0.17062 0.17110 0.21269 0.21286 0.21854 0.43649 0.43669 0.43705 0.43906 0.43949 0.43997 0.51145 0.51248 0.51414 0.51737 0.52076 0.52276 0.52367 0.52510 0.52910 0.54042 0.54472 0.55098 0.55146 0.55991 0.56367 0.58270 0.59263 0.60226 0.66133 0.72127 0.73828 0.75956 0.77917 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 4.85097210602558E+01 hartree : 3.21644557116292E+00 xc : -3.11327926223784E+01 Ewald energy : -1.60769651812383E+02 psp_core : 3.25846351779960E+00 local_psp : -2.01128602932421E+01 non_local_psp : 2.23823060458401E+01 total_energy : -1.34648368532945E+02 total_energy_eV : -3.66396844227271E+03 band_energy : 2.85541782266518E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05185284E-02 sigma(3 2)= 6.36123193E-04 sigma(2 2)= 1.05617268E-02 sigma(3 1)= -4.60374207E-04 sigma(3 3)= 1.06260883E-02 sigma(2 1)= -8.34072196E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.1094E+02 GPa] - sigma(1 1)= 3.09465737E+02 sigma(3 2)= 1.87153873E+01 - sigma(2 2)= 3.10736678E+02 sigma(3 1)= -1.35446745E+01 - sigma(3 3)= 3.12630259E+02 sigma(2 1)= -2.45392471E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr acell2 1.1699452860E+01 1.1706177496E+01 1.1706177496E+01 Bohr amu 2.43050000E+01 5.49380500E+01 1.59994000E+01 chksymtnons1 1 chksymtnons2 2 ecut 2.00000000E+00 Hartree etotal1 -1.3461453516E+02 etotal2 -1.3464836853E+02 fcart1 -7.4969041327E-02 -7.6906558000E-02 -1.1342860808E-01 3.7072283134E-02 3.0616624608E-02 9.1725411976E-03 5.5294847008E-03 -2.7925618259E-02 1.0520360440E-02 -1.6732465402E-02 -7.8521265203E-02 6.6728768230E-02 -3.9298876145E-02 -3.5820987056E-03 2.6208778630E-03 2.3121377990E-02 -7.9855225848E-03 -2.7166467241E-02 1.0934706265E-02 -2.9635690663E-02 -2.3899749664E-02 2.7757579050E-03 -1.5705902695E-02 1.7684505263E-02 -7.4625089369E-01 -5.2933588629E-01 -1.5070162016E+00 -8.6738199015E-01 -6.0428286535E-01 1.4107509769E+00 1.6114076202E+00 -5.4527011446E-01 1.0774711278E-01 5.9737221370E-02 1.7577255326E+00 -3.0767225266E-02 6.9366741131E-01 6.2732874628E-01 -1.3361099323E+00 6.9886526375E-01 5.2419566504E-01 1.3519344075E+00 1.1991323221E-02 -1.6270968791E+00 4.6041033118E-02 -1.4104691831E+00 6.0638183285E-01 1.5187600975E-02 fcart2 -2.0522326457E-02 -2.1005104690E-02 -5.5439980051E-02 8.5363640918E-03 -6.1931784213E-02 -5.2494082216E-03 -4.0019562544E-02 -3.7840737100E-03 -2.2324931126E-02 -1.5467462636E-02 -3.8363605876E-02 2.0081795080E-02 -2.8108851696E-02 3.2001741163E-03 -6.0543932791E-03 1.4468819074E-02 -1.5752306078E-02 -2.8748523596E-02 1.8826276132E-02 -2.1889411541E-02 -2.1222263558E-02 -1.3671450903E-02 -1.7133669709E-02 1.8882084856E-02 -7.6648812924E-01 -5.1594247868E-01 -1.4203886355E+00 -7.6406089091E-01 -5.2743631165E-01 1.3615068547E+00 1.5712090488E+00 -5.4852409961E-01 1.0879178165E-01 -5.0528454234E-03 1.6835734191E+00 -3.9689939306E-03 7.2263927777E-01 6.4661382353E-01 -1.3568696519E+00 7.9371292596E-01 5.5858016846E-01 1.3756702832E+00 6.9169468456E-02 -1.6928947104E+00 2.2970713793E-02 -1.5451706605E+00 5.7268997095E-01 1.2363267845E-02 - fftalg 312 istwfk 2 jdtset 1 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.16994529E+01 P mkmem 1 natom 16 nband 44 ndtset 2 ngfft 16 16 16 nkpt 1 nline 1 nstep 1 nsym1 1 nsym2 2 ntypat 3 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 0.000000 0.000000 rprim1 -1.0133605365E+01 -2.4638249321E-02 5.8469335976E+00 1.0135697292E+01 1.7629255094E-02 5.8573478783E+00 3.3551501674E+00 9.5660714744E+00 -5.8533095336E+00 rprim2 -8.6616062186E-01 -2.1059317572E-03 4.9976128520E-01 8.6581800447E-01 1.4805618452E-03 5.0035686372E-01 2.8663739471E-01 8.1720689891E-01 -5.0001188819E-01 spgroup1 1 spgroup2 9 strten1 1.0370053370E-02 1.0616342572E-02 1.0689543704E-02 5.6764996598E-04 -5.5767822635E-04 -6.4003964355E-06 strten2 1.0518528381E-02 1.0561726800E-02 1.0626088314E-02 6.3612319263E-04 -4.6037420732E-04 -8.3407219550E-05 symafm1 1 symafm2 1 1 symrel1 1 0 0 0 1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 tnons1 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 -0.4994345 0.4994345 tolsym1 1.00000000E-05 tolsym2 1.00000000E-04 tolwfr 1.00000000E-12 typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 xangst1 1.7767179977E+00 5.0610006102E+00 -3.0955200796E+00 8.8949035555E-01 2.5281382857E+00 1.5499564401E+00 4.4583917722E+00 5.0656699745E+00 -1.5458162550E+00 1.7772591743E+00 5.0590651661E+00 1.3211162630E-03 8.8900154264E-01 2.5298412860E+00 -1.5469682726E+00 3.5707844091E+00 2.5345006960E+00 2.8501934830E-03 -9.0451252720E-01 5.0542086244E+00 -1.5485839953E+00 -1.7923384578E+00 2.5232562232E+00 2.4950330300E-04 1.7514782121E+00 1.2389779630E+00 3.0369163067E+00 1.7499912980E+00 1.2419595897E+00 6.4250541880E-02 -8.2370807833E-01 1.2349488555E+00 1.5488380167E+00 2.6730473804E+00 3.8736026219E+00 -1.5455995507E+00 2.8923295203E-02 3.8142966861E+00 3.0355477282E+00 2.7397328547E-02 3.8171669196E+00 6.2993462503E-02 -8.9414509397E-01 1.1825726542E+00 4.6455124213E+00 2.6026874806E+00 3.8211254069E+00 1.5511461509E+00 xangst2 1.7768623622E+00 5.0611617523E+00 -3.0954722703E+00 8.8949296346E-01 2.5281344144E+00 1.5499517735E+00 4.4584732579E+00 5.0657676057E+00 -1.5458179106E+00 1.7773049264E+00 5.0591525962E+00 1.3318310017E-03 8.8897573826E-01 2.5299538421E+00 -1.5469359231E+00 3.5707235532E+00 2.5344916818E+00 2.7696238598E-03 -9.0436749078E-01 5.0544633337E+00 -1.5485687307E+00 -1.7922087384E+00 2.5233615717E+00 1.8593235811E-04 1.7514451863E+00 1.2389778474E+00 3.0369911128E+00 1.7499487217E+00 1.2419287460E+00 6.4312014544E-02 -8.2373821223E-01 1.2349458536E+00 1.5488840020E+00 2.6731445325E+00 3.8737498113E+00 -1.5454893007E+00 2.8971203245E-02 3.8142742459E+00 3.0355326792E+00 2.7474059676E-02 3.8171391049E+00 6.2972832825E-02 -8.9422708041E-01 1.1823696675E+00 4.6454501479E+00 2.6027657717E+00 3.8211055444E+00 1.5511465995E+00 xcart1 3.3575104310E+00 9.5639051116E+00 -5.8496851894E+00 1.6808931698E+00 4.7774889860E+00 2.9289931897E+00 8.4251394425E+00 9.5727289314E+00 -2.9211693737E+00 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2.5534000000E-01 2.4489800000E-01 4.8991900000E-01 2.5522600000E-01 2.4474900000E-01 1.0197000000E-02 2.5541000000E-01 7.6476500000E-01 9.8993900000E-01 7.4531400000E-01 7.5467000000E-01 5.1023900000E-01 2.6535700000E-01 7.5488600000E-01 9.8988700000E-01 7.4525600000E-01 2.3478700000E-01 5.1015600000E-01 7.4545200000E-01 7.5478300000E-01 xred2 4.3500000000E-05 3.5075000000E-04 9.9977375000E-01 5.0004350000E-01 5.0033925000E-01 4.9978525000E-01 3.8000000000E-05 5.0032425000E-01 9.9977775000E-01 5.0003800000E-01 5.0034325000E-01 9.9975875000E-01 1.7500000000E-05 3.1375000000E-04 4.9976275000E-01 -1.4999999999E-06 5.0030375000E-01 4.9975325000E-01 4.9999850000E-01 3.1875000000E-04 9.9973825000E-01 5.0001750000E-01 3.2825000000E-04 4.9974825000E-01 4.8986500000E-01 7.3532825000E-01 2.4467525000E-01 1.0146000000E-02 2.5534425000E-01 2.4489225000E-01 4.8992900000E-01 2.5523075000E-01 2.4474875000E-01 1.0218000000E-02 2.5543075000E-01 7.6477825000E-01 9.8992900000E-01 7.4531425000E-01 7.5466525000E-01 5.1021800000E-01 2.6534375000E-01 7.5486525000E-01 9.8986500000E-01 7.4524075000E-01 2.3476275000E-01 5.1014600000E-01 7.4545775000E-01 7.5477875000E-01 znucl 12.00000 25.00000 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= 5.6 wall= 5.7 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 13 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.6 wall= 5.7