.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h03 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v6_t17/t17.abi - output file -> t17.abo - root for input files -> t17i - root for output files -> t17o DATASET 11 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 523 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 9.631 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes. ================================================================================ DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 7 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 523 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 10.368 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes. ================================================================================ DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 1045 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 16.185 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 7 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 1045 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 16.922 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 1045 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 16.185 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 7 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 1045 nfft = 19683 nkpt = 1 ================================================================================ P This job should need less than 16.922 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.08980370E+02 bs_loband11 0 0 bs_loband12 0 0 bs_loband21 0 bs_loband22 0 bs_loband31 0 bs_loband32 0 ecut 8.00000000E+00 Hartree - fftalg 312 getwfk11 0 getwfk12 -1 getwfk21 0 getwfk22 -1 getwfk31 0 getwfk32 -1 istwfk11 2 istwfk12 2 istwfk21 1 istwfk22 1 istwfk31 1 istwfk32 1 jdtset 11 12 21 22 31 32 kptopt 0 P mkmem 1 natom 1 nband11 4 4 nband12 4 nband21 8 nband22 8 nband31 8 nband32 8 ndtset 6 ngfft 27 27 27 nkpt 1 nspden11 2 nspden12 2 nspden21 4 nspden22 4 nspden31 4 nspden32 4 nspinor11 1 nspinor12 1 nspinor21 2 nspinor22 2 nspinor31 2 nspinor32 2 nsppol11 2 nsppol12 2 nsppol21 1 nsppol22 1 nsppol31 1 nsppol32 1 nstep 20 nsym11 48 nsym12 48 nsym21 1 nsym22 1 nsym31 1 nsym32 1 ntypat 1 occ11 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ12 1.000000 1.000000 1.000000 0.000000 1.000000 1.000000 0.000000 0.000000 occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ22 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ32 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occopt11 2 occopt12 7 occopt21 2 occopt22 7 occopt31 2 occopt32 7 prtkden 1 so_psp 0 spgroup11 221 spgroup12 221 spgroup21 1 spgroup22 1 spgroup31 1 spgroup32 1 spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 symafm22 1 symafm31 1 symafm32 1 symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 symrel21 1 0 0 0 1 0 0 0 1 symrel22 1 0 0 0 1 0 0 0 1 symrel31 1 0 0 0 1 0 0 0 1 symrel32 1 0 0 0 1 0 0 0 1 tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons21 0.0000000 0.0000000 0.0000000 tnons22 0.0000000 0.0000000 0.0000000 tnons31 0.0000000 0.0000000 0.0000000 tnons32 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-07 Hartree tsmear11 1.00000000E-02 Hartree tsmear12 2.00000000E-02 Hartree tsmear21 1.00000000E-02 Hartree tsmear22 2.00000000E-02 Hartree tsmear31 1.00000000E-02 Hartree tsmear32 2.00000000E-02 Hartree typat 1 usekden 1 zeemanfield 0.00000000E+00 0.00000000E+00 1.00000000E+00 znucl 83.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 --- 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/83bi.5.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/83bi.5.hgh - Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998) - 83.00000 5.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6050000 cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280 rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000 k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000 rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0292170; 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= 34.79471556 --- l ekb(1:nproj) --> 0 -0.901401 -0.217891 1.555038 1 -0.989901 1.571994 2 3.344673 pspatm: atomic psp has been read and splines computed 1.73973578E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -5.3467030993134 -5.347E+00 1.080E-03 4.114E+01 ETOT 2 -5.4641040820062 -1.174E-01 1.048E-04 1.215E+01 ETOT 3 -5.4660705134398 -1.966E-03 1.846E-06 4.472E+00 ETOT 4 -5.4668801093025 -8.096E-04 4.801E-07 4.015E-01 ETOT 5 -5.4668954563596 -1.535E-05 3.888E-08 3.115E-02 ETOT 6 -5.4668959236760 -4.673E-07 3.181E-09 2.316E-03 ETOT 7 -5.4668961554603 -2.318E-07 3.563E-10 4.952E-05 ETOT 8 -5.4668961646169 -9.157E-09 2.814E-11 9.541E-07 ETOT 9 -5.4668961646369 -1.997E-11 1.539E-13 2.140E-07 At SCF step 9, etot is converged : for the second time, diff in etot= 1.997E-11 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 3.0097E-02 at reduced coord. 0.0000 0.9259 0.9630 ) Minimum= 8.4887E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7406E+00 Spin up density [Ha/Bohr^3] ) Maximum= 2.1322E-02 at reduced coord. 0.9259 0.9630 0.9630 ) Minimum= 8.4487E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.4362E+00 Spin down density [Ha/Bohr^3] ) Maximum= 9.8647E-03 at reduced coord. 0.0000 0.0000 0.9259 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 3.0441E-01 Magnetization (spin up - spin down) [Ha/Bohr^3] ) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9259 0.9630 ) Minimum= 8.4087E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.1318E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.997E-11, res2: 2.140E-07, residm: 1.539E-13, diffor: null, } etotal : -5.46689616E+00 entropy : 0.00000000E+00 fermie : 7.51617373E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.69053232E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.69053232E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.69053232E-05, ] pressure_GPa: 1.3800E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 1.060851 0.457904 1.518755 0.602947 --------------------------------------------------------------------- Sum: 1.060851 0.457904 1.518755 0.602947 Total magnetization (from the atomic spheres): 0.602947 Total magnetization (exact up - dn): 3.000000 Collinear magnetization 0.3000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.1500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.529E-15; max= 15.390E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.07516 Average Vxc (hartree)= -0.14144 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.99968 -0.62328 -0.62328 -0.62328 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) 0.07516 0.44729 0.44729 0.44729 --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 1.74058788871769E+00 hartree : 1.20065641097023E+00 xc : -1.30059850363052E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.78594644086930E+00 non_local_psp : 5.10527517170785E-02 total_energy : -5.46689616463689E+00 total_energy_eV : -1.48761810058696E+02 band_energy : -2.79434068258731E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3800E+00 GPa] - sigma(1 1)= -1.38000202E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.38000202E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.38000202E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t17o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 magn ETOT 1 -5.4668961646486 -5.47E+00 3.39E-17 3.48E-09 3.000 ETOT 2 -5.4668961646492 -6.08E-13 8.74E-20 4.71E-10 3.000 ETOT 3 -5.4668961646494 -1.82E-13 6.09E-17 5.55E-11 3.000 At SCF step 3, etot is converged : for the second time, diff in etot= 1.821E-13 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 3.0097E-02 at reduced coord. 0.0000 0.9259 0.9630 ) Minimum= 8.4893E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7406E+00 Spin up density [Ha/Bohr^3] ) Maximum= 2.1321E-02 at reduced coord. 0.9259 0.9630 0.9630 ) Minimum= 8.4494E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.4362E+00 Spin down density [Ha/Bohr^3] ) Maximum= 9.8648E-03 at reduced coord. 0.0000 0.0000 0.9259 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 3.0441E-01 Magnetization (spin up - spin down) [Ha/Bohr^3] ) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9259 0.9630 ) Minimum= 8.4094E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.1318E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.69020017E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.69020017E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.69020017E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.821E-13, res2: 5.553E-11, residm: 6.092E-17, diffor: null, } etotal : -5.46689616E+00 entropy : 0.00000000E+00 fermie : 2.50998007E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.69020017E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.69020017E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.69020017E-05, ] pressure_GPa: 1.3799E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 1.060848 0.457904 1.518753 0.602944 --------------------------------------------------------------------- Sum: 1.060848 0.457904 1.518753 0.602944 Total magnetization (from the atomic spheres): 0.602944 Total magnetization (exact up - dn): 3.000000 Collinear magnetization 0.3000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.1500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 44.161E-18; max= 60.922E-18 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS12_EIG Fermi (or HOMO) energy (hartree) = 0.25100 Average Vxc (hartree)= -0.14144 Magnetization (Bohr magneton)= 3.00000000E+00 Total spin up = 4.00000000E+00 Total spin down = 1.00000000E+00 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.99967 -0.62327 -0.62327 -0.62327 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) 0.07516 0.44729 0.44729 0.44729 occupation numbers for kpt# 1 1.00000 0.00000 0.00000 0.00000 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 1.74058438926261E+00 hartree : 1.20065251746608E+00 xc : -1.30059695569033E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.78594009509921E+00 non_local_psp : 5.10522509535417E-02 internal : -5.46689616464936E+00 '-kT*entropy' : -9.44077350995180E-18 total_energy : -5.46689616464936E+00 total_energy_eV : -1.48761810059036E+02 band_energy : -2.79433314253922E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.69020017E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.69020017E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.69020017E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3799E+00 GPa] - sigma(1 1)= -1.37990430E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.37990430E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.37990430E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -5.0326590295135 -5.033E+00 6.342E-03 5.003E+01 ETOT 2 -5.0625061399746 -2.985E-02 3.095E-04 4.831E+00 ETOT 3 -5.0646057565072 -2.100E-03 1.533E-04 1.134E+00 ETOT 4 -5.0646773617182 -7.161E-05 2.229E-04 2.388E-01 ETOT 5 -5.0646787151103 -1.353E-06 3.443E-05 3.515E-02 ETOT 6 -5.0646791710146 -4.559E-07 7.562E-05 1.158E-03 ETOT 7 -5.0646791869207 -1.591E-08 1.044E-05 4.827E-05 ETOT 8 -5.0646791872585 -3.378E-10 2.257E-05 1.151E-06 At SCF step 8, etot is converged : for the second time, diff in etot= 3.378E-10 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 x component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.6296 0.9630 0.9630 ) Minimum= -1.1198E-07 at reduced coord. 0.9259 0.9630 0.0000 Integrated= -4.9070E-06 y component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.7407 0.9630 0.9630 ) Minimum= -3.4718E-08 at reduced coord. 0.9630 0.0370 0.0741 Integrated= -1.0383E-06 z component of magnetization [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 Magnetization (absolute value) [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 1.0000E+00 at reduced coord. 0.4815 0.5185 0.3704 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657348E-10 sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13078102E-10 sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177964E-11 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.378E-10, res2: 1.151E-06, residm: 2.257E-05, diffor: null, } etotal : -5.06467919E+00 entropy : 0.00000000E+00 fermie : -5.57410059E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.51150961E-05, 8.22177964E-11, -5.13078102E-10, ] - [ 8.22177964E-11, -1.51151853E-05, -3.57657348E-10, ] - [ -5.13078102E-10, -3.57657348E-10, -1.51148880E-05, ] pressure_GPa: 4.4470E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.00000 1.275229 -0.000005 -0.000001 1.275229 --------------------------------------------------------------------- Total magnetization (spheres) -0.000005 -0.000001 1.275229 Total magnetization (exact) -0.000011 -0.000003 5.000000 Magnetization vector -0.1118867403E-04 -0.3315378920E-05 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.2500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.211E-07; max= 22.569E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.1598E-07; max dE/dt= 1.8698E-07; dE/dt below (all hartree) 1 -0.000000043315 0.000000186982 0.000000059283 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.332E-09 -1.870E-08 -5.928E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.227E-07 -9.615E-07 -3.048E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.55741 Average Vxc (hartree)= -0.15719 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33343 --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 1.70968172934204E+00 hartree : 7.76011736137214E-01 xc : -1.24408282923239E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.06245588393454E+00 non_local_psp : 1.28814331971246E-01 total_energy : -5.06467918725849E+00 total_energy_eV : -1.37816929492244E+02 band_energy : -3.81144852326761E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657348E-10 sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13078102E-10 sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177964E-11 -Cartesian components of stress tensor (GPa) [Pressure= 4.4470E-01 GPa] - sigma(1 1)= -4.44701405E-01 sigma(3 2)= -1.05226407E-05 - sigma(2 2)= -4.44704031E-01 sigma(3 1)= -1.50952764E-05 - sigma(3 3)= -4.44695283E-01 sigma(2 1)= 2.41893068E-06 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t17o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -5.0646811711824 -5.065E+00 6.697E-06 1.136E-08 ETOT 2 -5.0646811711836 -1.155E-12 1.987E-06 3.931E-09 ETOT 3 -5.0646811711839 -3.206E-13 2.363E-07 4.068E-10 At SCF step 3, etot is converged : for the second time, diff in etot= 3.206E-13 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 x component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 y component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 z component of magnetization [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 Magnetization (absolute value) [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048852E-11 sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794725E-12 sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716785E-12 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.206E-13, res2: 4.068E-10, residm: 2.363E-07, diffor: null, } etotal : -5.06468117E+00 entropy : 0.00000000E+00 fermie : -5.08634381E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.51302582E-05, -5.44716785E-12, 9.94794725E-12, ] - [ -5.44716785E-12, -1.51302582E-05, 1.14048852E-11, ] - [ 9.94794725E-12, 1.14048852E-11, -1.51302595E-05, ] pressure_GPa: 4.4515E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.00000 1.275219 -0.000000 -0.000000 1.275219 --------------------------------------------------------------------- Total magnetization (spheres) -0.000000 -0.000000 1.275219 Total magnetization (exact) -0.000001 -0.000000 5.000000 Magnetization vector -0.5502840404E-06 -0.1608270923E-06 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.2500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.539E-09; max= 23.631E-08 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 9.7413E-09; max dE/dt= 1.2996E-08; dE/dt below (all hartree) 1 -0.000000008211 0.000000012996 -0.000000006954 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.211E-10 -1.300E-09 6.954E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.222E-08 -6.683E-08 3.576E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.50863 Average Vxc (hartree)= -0.15719 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33353 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 0.99972 0.00014 0.00014 0.00000 --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 1.70972013193467E+00 hartree : 7.76038005514731E-01 xc : -1.24408985199285E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.06248929686451E+00 non_local_psp : 1.28818282212525E-01 internal : -5.06465100073750E+00 '-kT*entropy' : -3.01704464175994E-05 total_energy : -5.06468117118392E+00 total_energy_eV : -1.37816983477600E+02 band_energy : -3.81141886083959E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048852E-11 sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794725E-12 sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716785E-12 -Cartesian components of stress tensor (GPa) [Pressure= 4.4515E-01 GPa] - sigma(1 1)= -4.45147491E-01 sigma(3 2)= 3.35543252E-07 - sigma(2 2)= -4.45147490E-01 sigma(3 1)= 2.92678664E-07 - sigma(3 3)= -4.45147528E-01 sigma(2 1)= -1.60261184E-07 ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 31, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -5.0326590295135 -5.033E+00 6.342E-03 5.003E+01 ETOT 2 -5.0625061399746 -2.985E-02 3.095E-04 4.831E+00 ETOT 3 -5.0646057565072 -2.100E-03 1.533E-04 1.134E+00 ETOT 4 -5.0646773617182 -7.161E-05 2.229E-04 2.388E-01 ETOT 5 -5.0646787151103 -1.353E-06 3.443E-05 3.515E-02 ETOT 6 -5.0646791710146 -4.559E-07 7.562E-05 1.158E-03 ETOT 7 -5.0646791869207 -1.591E-08 1.044E-05 4.827E-05 ETOT 8 -5.0646791872585 -3.378E-10 2.257E-05 1.151E-06 At SCF step 8, etot is converged : for the second time, diff in etot= 3.378E-10 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 x component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.6296 0.9630 0.9630 ) Minimum= -1.1198E-07 at reduced coord. 0.9259 0.9630 0.0000 Integrated= -4.9070E-06 y component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.7407 0.9630 0.9630 ) Minimum= -3.4718E-08 at reduced coord. 0.9630 0.0370 0.0741 Integrated= -1.0383E-06 z component of magnetization [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 Magnetization (absolute value) [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.0370 0.0370 0.9259 ) Minimum= 3.1778E-06 at reduced coord. 0.5556 0.5556 0.4074 Integrated= 1.7097E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 1.0000E+00 at reduced coord. 0.4815 0.5185 0.3704 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657348E-10 sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13078102E-10 sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177964E-11 --- !ResultsGS iteration_state: {dtset: 31, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.378E-10, res2: 1.151E-06, residm: 2.257E-05, diffor: null, } etotal : -5.06467919E+00 entropy : 0.00000000E+00 fermie : -5.57410059E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.51150961E-05, 8.22177964E-11, -5.13078102E-10, ] - [ 8.22177964E-11, -1.51151853E-05, -3.57657348E-10, ] - [ -5.13078102E-10, -3.57657348E-10, -1.51148880E-05, ] pressure_GPa: 4.4470E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.00000 1.275229 -0.000005 -0.000001 1.275229 --------------------------------------------------------------------- Total magnetization (spheres) -0.000005 -0.000001 1.275229 Total magnetization (exact) -0.000011 -0.000003 5.000000 Magnetization vector -0.1118867403E-04 -0.3315378920E-05 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.2500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.211E-07; max= 22.569E-06 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.1598E-07; max dE/dt= 1.8698E-07; dE/dt below (all hartree) 1 -0.000000043315 0.000000186982 0.000000059283 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.332E-09 -1.870E-08 -5.928E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.227E-07 -9.615E-07 -3.048E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS31_EIG Fermi (or HOMO) energy (hartree) = -0.55741 Average Vxc (hartree)= -0.15719 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33343 --- !EnergyTerms iteration_state : {dtset: 31, } comment : Components of total free energy in Hartree kinetic : 1.70968172934204E+00 hartree : 7.76011736137214E-01 xc : -1.24408282923239E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.06245588393454E+00 non_local_psp : 1.28814331971246E-01 total_energy : -5.06467918725849E+00 total_energy_eV : -1.37816929492244E+02 band_energy : -3.81144852326761E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51150961E-05 sigma(3 2)= -3.57657348E-10 sigma(2 2)= -1.51151853E-05 sigma(3 1)= -5.13078102E-10 sigma(3 3)= -1.51148880E-05 sigma(2 1)= 8.22177964E-11 -Cartesian components of stress tensor (GPa) [Pressure= 4.4470E-01 GPa] - sigma(1 1)= -4.44701405E-01 sigma(3 2)= -1.05226407E-05 - sigma(2 2)= -4.44704031E-01 sigma(3 1)= -1.50952764E-05 - sigma(3 3)= -4.44695283E-01 sigma(2 1)= 2.41893068E-06 ================================================================================ == DATASET 32 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 32, } dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 31. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27 ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t17o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 32, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -5.0646811711824 -5.065E+00 6.697E-06 1.136E-08 ETOT 2 -5.0646811711836 -1.155E-12 1.987E-06 3.931E-09 ETOT 3 -5.0646811711839 -3.206E-13 2.363E-07 4.068E-10 At SCF step 3, etot is converged : for the second time, diff in etot= 3.206E-13 < toldfe= 1.000E-07 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 x component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 y component of magnetization [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 z component of magnetization [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 Magnetization (absolute value) [Ha/Bohr^3] ) Maximum= 2.6343E-02 at reduced coord. 0.9630 0.0741 0.0370 ) Minimum= 3.1835E-06 at reduced coord. 0.4444 0.4444 0.4074 Integrated= 1.7097E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9630 0.9630 0.9630 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048852E-11 sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794725E-12 sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716785E-12 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.206E-13, res2: 4.068E-10, residm: 2.363E-07, diffor: null, } etotal : -5.06468117E+00 entropy : 0.00000000E+00 fermie : -5.08634381E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.51302582E-05, -5.44716785E-12, 9.94794725E-12, ] - [ -5.44716785E-12, -1.51302582E-05, 1.14048852E-11, ] - [ 9.94794725E-12, 1.14048852E-11, -1.51302595E-05, ] pressure_GPa: 4.4515E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.00000 1.275219 -0.000000 -0.000000 1.275219 --------------------------------------------------------------------- Total magnetization (spheres) -0.000000 -0.000000 1.275219 Total magnetization (exact) -0.000001 -0.000000 5.000000 Magnetization vector -0.5502840404E-06 -0.1608270923E-06 0.5000000000E+01 (in # of spins, without 1/2 for magnetic moment) Zeeman energy -m.B = -0.2500000000E+01 Ha ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.539E-09; max= 23.631E-08 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 9.7413E-09; max dE/dt= 1.2996E-08; dE/dt below (all hartree) 1 -0.000000008211 0.000000012996 -0.000000006954 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.211E-10 -1.300E-09 6.954E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.222E-08 -6.683E-08 3.576E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t17o_DS32_EIG Fermi (or HOMO) energy (hartree) = -0.50863 Average Vxc (hartree)= -0.15719 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -1.12119 -0.71095 -0.71095 -0.71095 -0.55741 -0.45727 -0.45727 -0.33353 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 0.99972 0.00014 0.00014 0.00000 --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 1.70972013193467E+00 hartree : 7.76038005514731E-01 xc : -1.24408985199285E+00 Ewald energy : -3.54662184935089E+00 psp_core : 1.73973577808835E-01 local_psp : -3.06248929686451E+00 non_local_psp : 1.28818282212525E-01 internal : -5.06465100073750E+00 '-kT*entropy' : -3.01704464175994E-05 total_energy : -5.06468117118392E+00 total_energy_eV : -1.37816983477600E+02 band_energy : -3.81141886083959E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51302582E-05 sigma(3 2)= 1.14048852E-11 sigma(2 2)= -1.51302582E-05 sigma(3 1)= 9.94794725E-12 sigma(3 3)= -1.51302595E-05 sigma(2 1)= -5.44716785E-12 -Cartesian components of stress tensor (GPa) [Pressure= 4.4515E-01 GPa] - sigma(1 1)= -4.45147491E-01 sigma(3 2)= 3.35543252E-07 - sigma(2 2)= -4.45147490E-01 sigma(3 1)= 2.92678664E-07 - sigma(3 3)= -4.45147528E-01 sigma(2 1)= -1.60261184E-07 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.08980370E+02 bs_loband11 0 0 bs_loband12 0 0 bs_loband21 0 bs_loband22 0 bs_loband31 0 bs_loband32 0 ecut 8.00000000E+00 Hartree etotal11 -5.4668961646E+00 etotal12 -5.4668961646E+00 etotal21 -5.0646791873E+00 etotal22 -5.0646811712E+00 etotal31 -5.0646791873E+00 etotal32 -5.0646811712E+00 fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk11 0 getwfk12 -1 getwfk21 0 getwfk22 -1 getwfk31 0 getwfk32 -1 istwfk11 2 istwfk12 2 istwfk21 1 istwfk22 1 istwfk31 1 istwfk32 1 jdtset 11 12 21 22 31 32 kptopt 0 P mkmem 1 natom 1 nband11 4 4 nband12 4 nband21 8 nband22 8 nband31 8 nband32 8 ndtset 6 ngfft 27 27 27 nkpt 1 nspden11 2 nspden12 2 nspden21 4 nspden22 4 nspden31 4 nspden32 4 nspinor11 1 nspinor12 1 nspinor21 2 nspinor22 2 nspinor31 2 nspinor32 2 nsppol11 2 nsppol12 2 nsppol21 1 nsppol22 1 nsppol31 1 nsppol32 1 nstep 20 nsym11 48 nsym12 48 nsym21 1 nsym22 1 nsym31 1 nsym32 1 ntypat 1 occ11 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ12 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ22 1.000000 1.000000 1.000000 1.000000 0.999719 0.000141 0.000141 0.000000 occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 occ32 1.000000 1.000000 1.000000 1.000000 0.999719 0.000141 0.000141 0.000000 occopt11 2 occopt12 7 occopt21 2 occopt22 7 occopt31 2 occopt32 7 prtkden 1 so_psp 0 spgroup11 221 spgroup12 221 spgroup21 1 spgroup22 1 spgroup31 1 spgroup32 1 spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00 strten11 -4.6905323186E-05 -4.6905323186E-05 -4.6905323186E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 -4.6902001701E-05 -4.6902001701E-05 -4.6902001701E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 -1.5115096084E-05 -1.5115185338E-05 -1.5114887994E-05 -3.5765734812E-10 -5.1307810245E-10 8.2217796440E-11 strten22 -1.5130258233E-05 -1.5130258195E-05 -1.5130259492E-05 1.1404885230E-11 9.9479472510E-12 -5.4471678473E-12 strten31 -1.5115096084E-05 -1.5115185338E-05 -1.5114887994E-05 -3.5765734812E-10 -5.1307810245E-10 8.2217796440E-11 strten32 -1.5130258233E-05 -1.5130258195E-05 -1.5130259492E-05 1.1404885230E-11 9.9479472510E-12 -5.4471678473E-12 symafm11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm21 1 symafm22 1 symafm31 1 symafm32 1 symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 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================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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= 6.9 wall= 7.1 ================================================================================ Calculation completed. .Delivered 19 WARNINGs and 24 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.9 wall= 7.1