.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 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t45-t46-t47/t45.abi - output file -> t45.abo - root for input files -> t45i - root for output files -> t45o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 4 iscf = 2 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 2 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 338 nfft = 12000 nkpt = 1 ================================================================================ P This job should need less than 3.516 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.008 Mbytes. P 37 blocks of mpw real(dp) numbers, for 0.095 Mbytes. P 31 blocks of nfft real(dp) numbers, for 2.838 Mbytes. P Additional real(dp) numbers, for 0.337 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.516 Mbytes. P Main chain + nonlop.f + opernl.f 3.200 Mbytes. P XC chain 3.358 Mbytes. P mkrho chain 2.555 Mbytes. P fourdp chain 2.351 Mbytes. - parallel k-point chain 2.519 Mbytes. P newvtr chain 3.068 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.185 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 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 densfor_pred 1 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 7.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 ionmov 4 iprcfc 1 iscf 2 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 5 3 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 17 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 occopt 2 optforces 1 prtvol 10 spgroup 1 toldff 1.00000000E-05 tolmxf 1.00000000E-05 typat 1 1 xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 1.1229140366E+00 0.0000000000E+00 0.0000000000E+00 xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 2.1220000000E+00 0.0000000000E+00 0.0000000000E+00 xred -1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 1.7683333333E-01 0.0000000000E+00 0.0000000000E+00 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 338, } cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 4, optcell: 0, iscf: 2, 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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 7.6800000E+02 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= 30 20 20 ecut(hartree)= 7.000 => boxcut(ratio)= 2.09906 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 5 bands with npw= 338 for ikpt= 1 by node 0 P newkpt: treating 3 bands with npw= 338 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ === [ionmov= 4] Conjugate gradient of potential and ionic degrees of freedom ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 2, nstep: 17, nline: 3, wfoptalg: 0, } tolerances: {toldff: 1.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.6426609862881 -8.643E+00 9.683E-03 1.793E+01 9.812E-03 9.812E-03 cartesian forces (ha/bohr); non-corrected avg= 3.22E-03 2.38E-03 -3.12E-05 1 6.37057077564E-03 -4.66970327838E-03 -9.81215197977E-03 2 -6.37057077564E-03 4.66970327838E-03 9.81215197977E-03 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.03936 Average Vxc (hartree)= -0.22084 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38167 -0.21316 -0.11372 -0.03985 -0.03936 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38109 -0.21246 -0.09602 Fermi (or HOMO) energy (eV) = -1.07116 Average Vxc (eV)= -6.00930 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.38582 -5.80036 -3.09436 -1.08441 -1.07116 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.36994 -5.78127 -2.61295 ETOT 2 -8.6689911792905 -2.633E-02 4.935E-05 5.462E+00 1.077E-02 4.397E-03 cartesian forces (ha/bohr); non-corrected avg= 2.02E-04 2.70E-06 -1.21E-04 1 -4.39725201373E-03 -6.22726369858E-05 -8.43801989306E-05 2 4.39725201373E-03 6.22726369858E-05 8.43801989306E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04023 Average Vxc (hartree)= -0.22152 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37279 -0.21617 -0.10885 -0.04070 -0.04023 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34949 -0.19573 -0.09188 Fermi (or HOMO) energy (eV) = -1.09478 Average Vxc (eV)= -6.02775 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.14413 -5.88217 -2.96202 -1.10741 -1.09478 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.51013 -5.32605 -2.50026 ETOT 3 -8.6707821519898 -1.791E-03 2.185E-05 2.002E+00 6.512E-03 1.091E-02 cartesian forces (ha/bohr); non-corrected avg= -4.81E-05 -1.13E-05 -2.97E-05 1 -1.09090353869E-02 -1.98330446085E-05 -4.40059307742E-05 2 1.09090353869E-02 1.98330446085E-05 4.40059307742E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04218 Average Vxc (hartree)= -0.22224 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37031 -0.21685 -0.10392 -0.04247 -0.04218 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34158 -0.19279 -0.08599 Fermi (or HOMO) energy (eV) = -1.14782 Average Vxc (eV)= -6.04752 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07669 -5.90083 -2.82791 -1.15577 -1.14782 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.29494 -5.24606 -2.33999 ETOT 4 -8.6713263797414 -5.442E-04 5.324E-06 7.740E-01 3.071E-03 1.398E-02 cartesian forces (ha/bohr); non-corrected avg= -2.57E-05 -6.67E-06 -1.38E-05 1 -1.39803836069E-02 -2.44522410339E-05 -4.90822564238E-05 2 1.39803836069E-02 2.44522410339E-05 4.90822564238E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04389 Average Vxc (hartree)= -0.22259 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36980 -0.21747 -0.10109 -0.04407 -0.04389 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33848 -0.19201 -0.08366 Fermi (or HOMO) energy (eV) = -1.19428 Average Vxc (eV)= -6.05689 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06284 -5.91763 -2.75091 -1.19930 -1.19428 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.21039 -5.22477 -2.27661 ETOT 5 -8.6715111991922 -1.848E-04 1.581E-06 3.157E-01 1.651E-03 1.563E-02 cartesian forces (ha/bohr); non-corrected avg= -6.85E-06 -2.34E-06 -6.28E-06 1 -1.56318323274E-02 -2.39745027477E-05 -4.42785359693E-05 2 1.56318323274E-02 2.39745027477E-05 4.42785359693E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04504 Average Vxc (hartree)= -0.22275 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36975 -0.21791 -0.09942 -0.04516 -0.04504 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33665 -0.19150 -0.08239 Fermi (or HOMO) energy (eV) = -1.22573 Average Vxc (eV)= -6.06133 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06129 -5.92972 -2.70525 -1.22894 -1.22573 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.16070 -5.21087 -2.24202 ETOT 6 -8.6715812775210 -7.008E-05 5.632E-07 1.351E-01 9.261E-04 1.656E-02 cartesian forces (ha/bohr); non-corrected avg= -4.22E-06 -7.06E-08 -2.98E-06 1 -1.65579390859E-02 -2.26609263659E-05 -3.92922119296E-05 2 1.65579390859E-02 2.26609263659E-05 3.92922119296E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04580 Average Vxc (hartree)= -0.22283 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36980 -0.21821 -0.09840 -0.04587 -0.04580 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33548 -0.19113 -0.08168 Fermi (or HOMO) energy (eV) = -1.24618 Average Vxc (eV)= -6.06364 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06282 -5.93791 -2.67765 -1.24825 -1.24618 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.12884 -5.20098 -2.22275 ETOT 7 -8.6716095311298 -2.825E-05 2.365E-07 6.015E-02 5.204E-04 1.708E-02 cartesian forces (ha/bohr); non-corrected avg= -3.65E-06 3.94E-07 -1.77E-06 1 -1.70783561360E-02 -1.91916231258E-05 -3.21234210502E-05 2 1.70783561360E-02 1.91916231258E-05 3.21234210502E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04629 Average Vxc (hartree)= -0.22288 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36989 -0.21842 -0.09779 -0.04634 -0.04629 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33471 -0.19088 -0.08130 Fermi (or HOMO) energy (eV) = -1.25958 Average Vxc (eV)= -6.06488 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06509 -5.94347 -2.66088 -1.26093 -1.25958 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.10794 -5.19408 -2.21228 ETOT 8 -8.6716215429912 -1.201E-05 1.046E-07 2.760E-02 2.957E-04 1.737E-02 cartesian forces (ha/bohr); non-corrected avg= -3.50E-06 2.14E-07 -1.39E-06 1 -1.73740894363E-02 -1.53124009589E-05 -2.50673887280E-05 2 1.73740894363E-02 1.53124009589E-05 2.50673887280E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04661 Average Vxc (hartree)= -0.22291 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36996 -0.21855 -0.09740 -0.04664 -0.04661 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33420 -0.19070 -0.08109 Fermi (or HOMO) energy (eV) = -1.26835 Average Vxc (eV)= -6.06557 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06718 -5.94713 -2.65048 -1.26924 -1.26835 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.09392 -5.18916 -2.20662 ETOT 9 -8.6716268793207 -5.336E-06 4.776E-08 1.293E-02 1.685E-04 1.754E-02 cartesian forces (ha/bohr); non-corrected avg= -2.02E-06 4.84E-09 -1.16E-06 1 -1.75426354895E-02 -1.18724580654E-05 -1.91526223378E-05 2 1.75426354895E-02 1.18724580654E-05 1.91526223378E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04682 Average Vxc (hartree)= -0.22292 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37002 -0.21864 -0.09716 -0.04684 -0.04682 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33384 -0.19057 -0.08098 Fermi (or HOMO) energy (eV) = -1.27412 Average Vxc (eV)= -6.06597 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.06887 -5.94951 -2.64393 -1.27471 -1.27412 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.08438 -5.18564 -2.20362 ETOT 10 -8.6716293368771 -2.458E-06 2.220E-08 6.144E-03 9.504E-05 1.764E-02 cartesian forces (ha/bohr); non-corrected avg= -1.63E-06 -7.96E-08 -8.94E-07 1 -1.76376798698E-02 -9.13731350963E-06 -1.45622223414E-05 2 1.76376798698E-02 9.13731350963E-06 1.45622223414E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04696 Average Vxc (hartree)= -0.22293 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37007 -0.21870 -0.09701 -0.04698 -0.04696 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33360 -0.19048 -0.08092 Fermi (or HOMO) energy (eV) = -1.27794 Average Vxc (eV)= -6.06621 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07017 -5.95103 -2.63972 -1.27833 -1.27794 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.07785 -5.18312 -2.20206 ETOT 11 -8.6716304990539 -1.162E-06 1.048E-08 2.947E-03 5.280E-05 1.769E-02 cartesian forces (ha/bohr); non-corrected avg= -1.01E-06 -9.16E-08 -6.59E-07 1 -1.76904753463E-02 -6.99592278245E-06 -1.10304866951E-05 2 1.76904753463E-02 6.99592278245E-06 1.10304866951E-05 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04706 Average Vxc (hartree)= -0.22293 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37011 -0.21873 -0.09691 -0.04707 -0.04706 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33344 -0.19041 -0.08090 Fermi (or HOMO) energy (eV) = -1.28049 Average Vxc (eV)= -6.06635 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07113 -5.95200 -2.63697 -1.28076 -1.28049 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.07335 -5.18131 -2.20129 ETOT 12 -8.6716310602587 -5.612E-07 5.011E-09 1.423E-03 2.929E-05 1.772E-02 cartesian forces (ha/bohr); non-corrected avg= -8.23E-07 -9.03E-08 -4.90E-07 1 -1.77197647263E-02 -5.33508309749E-06 -8.33151234469E-06 2 1.77197647263E-02 5.33508309749E-06 8.33151234469E-06 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04712 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37013 -0.21875 -0.09684 -0.04713 -0.04712 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33333 -0.19036 -0.08088 Fermi (or HOMO) energy (eV) = -1.28221 Average Vxc (eV)= -6.06645 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07183 -5.95262 -2.63516 -1.28239 -1.28221 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.07025 -5.18003 -2.20094 ETOT 13 -8.6716313355339 -2.753E-07 2.424E-09 6.901E-04 1.601E-05 1.774E-02 cartesian forces (ha/bohr); non-corrected avg= -5.03E-07 -8.42E-08 -3.69E-07 1 -1.77357789458E-02 -4.05057503574E-06 -6.27225851347E-06 2 1.77357789458E-02 4.05057503574E-06 6.27225851347E-06 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04716 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37015 -0.21877 -0.09680 -0.04717 -0.04716 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33325 -0.19033 -0.08088 Fermi (or HOMO) energy (eV) = -1.28338 Average Vxc (eV)= -6.06651 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07234 -5.95301 -2.63394 -1.28350 -1.28338 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06810 -5.17912 -2.20082 ETOT 14 -8.6716314723143 -1.368E-07 1.185E-09 3.357E-04 8.624E-06 1.774E-02 cartesian forces (ha/bohr); non-corrected avg= -3.98E-07 -7.86E-08 -2.83E-07 1 -1.77444025046E-02 -3.06801193037E-06 -4.71450855901E-06 2 1.77444025046E-02 3.06801193037E-06 4.71450855901E-06 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04719 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37017 -0.21878 -0.09676 -0.04720 -0.04719 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33319 -0.19031 -0.08088 Fermi (or HOMO) energy (eV) = -1.28417 Average Vxc (eV)= -6.06654 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07271 -5.95326 -2.63311 -1.28425 -1.28417 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06661 -5.17848 -2.20080 ETOT 15 -8.6716315409417 -6.863E-08 5.848E-10 1.638E-04 4.464E-06 1.775E-02 cartesian forces (ha/bohr); non-corrected avg= -2.44E-07 -6.96E-08 -2.17E-07 1 -1.77488665747E-02 -2.31900113762E-06 -3.53916270475E-06 2 1.77488665747E-02 2.31900113762E-06 3.53916270475E-06 prteigrs : about to open file t45o_TIM1_EIG Fermi (or HOMO) energy (hartree) = -0.04721 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37017 -0.21878 -0.09674 -0.04721 -0.04721 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33315 -0.19029 -0.08088 Fermi (or HOMO) energy (eV) = -1.28471 Average Vxc (eV)= -6.06657 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07297 -5.95341 -2.63254 -1.28477 -1.28471 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06558 -5.17804 -2.20083 At SCF step 15, forces are converged : for the second time, max diff in force= 4.464E-06 < toldff= 1.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36871894E-04 sigma(3 2)= -1.91452067E-09 sigma(2 2)= 1.10417578E-04 sigma(3 1)= -1.89394417E-08 sigma(3 3)= 1.10411942E-04 sigma(2 1)= -1.24359081E-08 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 12.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6800000E+02 convergence: {deltae: -6.863E-08, res2: 1.638E-04, residm: 5.848E-10, diffor: 4.464E-06, } etotal : -8.67163154E+00 entropy : 0.00000000E+00 fermie : -4.72123034E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.36871894E-04, -1.24359081E-08, -1.89394417E-08, ] - [ -1.24359081E-08, 1.10417578E-04, -1.91452067E-09, ] - [ -1.89394417E-08, -1.91452067E-09, 1.10411942E-04, ] pressure_GPa: -3.5080E+00 xred : - [ -1.7683E-01, 0.0000E+00, 0.0000E+00, Si] - [ 1.7683E-01, 0.0000E+00, 0.0000E+00, Si] cartesian_forces: # hartree/bohr - [ -1.77488666E-02, -2.31900114E-06, -3.53916270E-06, ] - [ 1.77488666E-02, 2.31900114E-06, 3.53916270E-06, ] force_length_stats: {min: 1.77488671E-02, max: 1.77488671E-02, mean: 1.77488671E-02, } ... 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 0.951584 0.610110 1.561693 0.341474 2 2.00000 0.951533 0.610161 1.561693 0.341372 --------------------------------------------------------------------- Sum: 1.903116 1.220271 3.123387 0.682845 Total magnetization (from the atomic spheres): 0.682845 Total magnetization (exact up - dn): 2.000000 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.12200000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00 1.76833333333333E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.77489E-02 1.02473E-02 (free atoms) -1.77488665747295E-02 -2.31900113762349E-06 -3.53916270475273E-06 1.77488665747295E-02 2.31900113762349E-06 3.53916270475273E-06 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.12986398896754E-01 1.85520091009880E-05 2.83133016380219E-05 -2.12986398896754E-01 -1.85520091009880E-05 -2.83133016380219E-05 Total energy (etotal) [Ha]= -8.67163154094171E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 2, nstep: 17, nline: 3, wfoptalg: 0, } tolerances: {toldff: 1.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.6716316100602 -8.672E+00 1.748E-11 2.237E-06 6.299E-06 1.776E-02 reduced coordinates : 1 -1.76833333333E-01 0.00000000000E+00 0.00000000000E+00 2 1.76833333333E-01 0.00000000000E+00 0.00000000000E+00 cartesian forces (ha/bohr); non-corrected avg= 1.64E-09 8.10E-09 6.92E-09 1 -1.77551659102E-02 -6.05736393529E-07 -8.68033370495E-07 2 1.77551659102E-02 6.05736393529E-07 8.68033370495E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.04725 Average Vxc (hartree)= -0.22294 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37019 -0.21879 -0.09670 -0.04725 -0.04725 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33307 -0.19025 -0.08088 Fermi (or HOMO) energy (eV) = -1.28580 Average Vxc (eV)= -6.06662 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -10.07350 -5.95368 -2.63134 -1.28581 -1.28580 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.06334 -5.17703 -2.20090 ETOT 2 -8.6706717366167 9.599E-04 2.873E-07 5.999E+00 2.897E-03 1.486E-02 reduced coordinates : 1 -1.79792527652E-01 -1.51434098382E-07 -2.17008342624E-07 2 1.79792527652E-01 1.51434098382E-07 2.17008342624E-07 cartesian forces (ha/bohr); non-corrected avg= -1.26E-08 -9.14E-10 -7.42E-09 1 -1.48581107997E-02 -4.34753016143E-07 -6.31286131224E-07 2 1.48581107997E-02 4.34753016143E-07 6.31286131224E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03708 Average Vxc (hartree)= -0.22396 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35612 -0.21874 -0.09620 -0.03708 -0.03708 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.31975 -0.19084 -0.08022 Fermi (or HOMO) energy (eV) = -1.00892 Average Vxc (eV)= -6.09424 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.69054 -5.95212 -2.61778 -1.00893 -1.00892 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.70079 -5.19313 -2.18288 ETOT 3 -8.6707699934389 -9.826E-05 3.205E-05 7.206E+00 5.403E-03 9.455E-03 reduced coordinates : 1 -1.82268879452E-01 -2.60122352418E-07 -3.74829875430E-07 2 1.82268879452E-01 2.60122352418E-07 3.74829875430E-07 cartesian forces (ha/bohr); non-corrected avg= -4.85E-09 -1.23E-08 -2.29E-08 1 -9.45470523735E-03 -2.90378455988E-07 -4.21731001621E-07 2 9.45470523735E-03 2.90378455988E-07 4.21731001621E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03489 Average Vxc (hartree)= -0.22427 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35287 -0.22078 -0.09736 -0.03489 -0.03489 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.31681 -0.19256 -0.08104 Fermi (or HOMO) energy (eV) = -0.94932 Average Vxc (eV)= -6.10272 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.60220 -6.00763 -2.64925 -0.94932 -0.94932 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.62096 -5.23983 -2.20510 ETOT 4 -8.6719121820182 -1.142E-03 1.233E-06 4.032E+00 4.444E-03 5.010E-03 reduced coordinates : 1 -1.83844663658E-01 -3.32716966415E-07 -4.80262625835E-07 2 1.83844663658E-01 3.32716966415E-07 4.80262625835E-07 cartesian forces (ha/bohr); non-corrected avg= -5.69E-09 -6.57E-09 -1.37E-08 1 -5.01033549092E-03 -1.80669163614E-07 -2.62069385925E-07 2 5.01033549092E-03 1.80669163614E-07 2.62069385925E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03518 Average Vxc (hartree)= -0.22426 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35336 -0.22202 -0.09786 -0.03518 -0.03518 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.31752 -0.19339 -0.08148 Fermi (or HOMO) energy (eV) = -0.95731 Average Vxc (eV)= -6.10247 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.61539 -6.04158 -2.66300 -0.95731 -0.95731 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.64022 -5.26236 -2.21724 ETOT 5 -8.6727212361254 -8.091E-04 2.447E-06 1.499E+00 2.823E-03 2.188E-03 reduced coordinates : 1 -1.84679719573E-01 -3.77884257318E-07 -5.45779972316E-07 2 1.84679719573E-01 3.77884257318E-07 5.45779972316E-07 cartesian forces (ha/bohr); non-corrected avg= -6.52E-09 -1.39E-08 -2.29E-08 1 -2.18780142850E-03 -8.72011454155E-08 -1.27135023944E-07 2 2.18780142850E-03 8.72011454155E-08 1.27135023944E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03614 Average Vxc (hartree)= -0.22415 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35485 -0.22265 -0.09798 -0.03614 -0.03614 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.31918 -0.19367 -0.08164 Fermi (or HOMO) energy (eV) = -0.98335 Average Vxc (eV)= -6.09955 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.65602 -6.05858 -2.66621 -0.98335 -0.98335 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.68521 -5.27005 -2.22154 ETOT 6 -8.6730604773024 -3.392E-04 2.592E-06 3.900E-01 1.717E-03 4.709E-04 reduced coordinates : 1 -1.85044353144E-01 -3.99684543672E-07 -5.77563728302E-07 2 1.85044353144E-01 3.99684543672E-07 5.77563728302E-07 cartesian forces (ha/bohr); non-corrected avg= -4.52E-09 -5.26E-09 -9.66E-09 1 -4.70925763338E-04 -3.57157702428E-08 -5.17272082589E-08 2 4.70925763338E-04 3.57157702428E-08 5.17272082589E-08 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03702 Average Vxc (hartree)= -0.22404 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35622 -0.22290 -0.09794 -0.03702 -0.03702 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32066 -0.19370 -0.08165 Fermi (or HOMO) energy (eV) = -1.00724 Average Vxc (eV)= -6.09656 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.69320 -6.06541 -2.66497 -1.00724 -1.00724 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.72559 -5.27075 -2.22178 ETOT 7 -8.6731569504185 -9.647E-05 1.737E-06 5.631E-02 8.198E-04 3.488E-04 reduced coordinates : 1 -1.85122840772E-01 -4.08613486233E-07 -5.90495530367E-07 2 1.85122840772E-01 4.08613486233E-07 5.90495530367E-07 cartesian forces (ha/bohr); non-corrected avg= -1.88E-09 -4.83E-09 -8.12E-09 1 3.48834903850E-04 9.34283144979E-09 1.36889623013E-08 2 -3.48834903850E-04 -9.34283144979E-09 -1.36889623013E-08 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03771 Average Vxc (hartree)= -0.22396 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35728 -0.22295 -0.09785 -0.03771 -0.03771 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32179 -0.19361 -0.08161 Fermi (or HOMO) energy (eV) = -1.02603 Average Vxc (eV)= -6.09427 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.72198 -6.06687 -2.66266 -1.02604 -1.02603 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.75645 -5.26851 -2.22074 ETOT 8 -8.6731721263596 -1.518E-05 8.354E-07 1.177E-03 2.643E-04 6.131E-04 reduced coordinates : 1 -1.85064701621E-01 -4.06277778371E-07 -5.87073289791E-07 2 1.85064701621E-01 4.06277778371E-07 5.87073289791E-07 cartesian forces (ha/bohr); non-corrected avg= -9.48E-10 -3.98E-09 -6.56E-09 1 6.13139295145E-04 3.96144082227E-08 5.75669110114E-08 2 -6.13139295145E-04 -3.96144082227E-08 -5.75669110114E-08 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03817 Average Vxc (hartree)= -0.22390 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35797 -0.22292 -0.09777 -0.03817 -0.03817 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32253 -0.19350 -0.08157 Fermi (or HOMO) energy (eV) = -1.03861 Average Vxc (eV)= -6.09275 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.74088 -6.06584 -2.66059 -1.03861 -1.03861 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.77653 -5.26553 -2.21956 ETOT 9 -8.6731715047859 6.216E-07 3.003E-07 5.591E-03 3.179E-05 5.813E-04 reduced coordinates : 1 -1.84962511738E-01 -3.96374176315E-07 -5.72681562039E-07 2 1.84962511738E-01 3.96374176315E-07 5.72681562039E-07 cartesian forces (ha/bohr); non-corrected avg= -8.23E-10 -2.81E-09 -4.70E-09 1 5.81347387742E-04 5.84652793129E-08 8.48365928405E-08 2 -5.81347387742E-04 -5.84652793129E-08 -8.48365928405E-08 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03843 Average Vxc (hartree)= -0.22387 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35836 -0.22285 -0.09772 -0.03843 -0.03843 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32294 -0.19340 -0.08153 Fermi (or HOMO) energy (eV) = -1.04576 Average Vxc (eV)= -6.09186 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75139 -6.06394 -2.65908 -1.04576 -1.04576 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78764 -5.26278 -2.21864 ETOT 10 -8.6731714672983 3.749E-08 7.234E-08 9.153E-03 1.346E-04 4.468E-04 reduced coordinates : 1 -1.84865620507E-01 -3.81757856487E-07 -5.51472413828E-07 2 1.84865620507E-01 3.81757856487E-07 5.51472413828E-07 cartesian forces (ha/bohr); non-corrected avg= -5.26E-10 -1.94E-09 -3.30E-09 1 4.46786562303E-04 7.03856580654E-08 1.02014064533E-07 2 -4.46786562303E-04 -7.03856580654E-08 -1.02014064533E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03855 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35852 -0.22278 -0.09768 -0.03855 -0.03855 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32311 -0.19333 -0.08151 Fermi (or HOMO) energy (eV) = -1.04889 Average Vxc (eV)= -6.09146 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75583 -6.06207 -2.65813 -1.04889 -1.04889 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79233 -5.26067 -2.21804 ETOT 11 -8.6731728242184 -1.357E-06 1.088E-08 7.023E-03 1.443E-04 3.025E-04 reduced coordinates : 1 -1.84791156080E-01 -3.64161441970E-07 -5.25968897695E-07 2 1.84791156080E-01 3.64161441970E-07 5.25968897695E-07 cartesian forces (ha/bohr); non-corrected avg= -3.11E-10 -1.38E-09 -2.39E-09 1 3.02450829211E-04 7.85902342033E-08 1.13782206730E-07 2 -3.02450829211E-04 -7.85902342033E-08 -1.13782206730E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03858 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35856 -0.22272 -0.09767 -0.03858 -0.03858 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32315 -0.19327 -0.08150 Fermi (or HOMO) energy (eV) = -1.04977 Average Vxc (eV)= -6.09133 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75691 -6.06063 -2.65766 -1.04977 -1.04977 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79349 -5.25927 -2.21773 ETOT 12 -8.6731741361168 -1.312E-06 1.464E-09 3.824E-03 1.213E-04 1.812E-04 reduced coordinates : 1 -1.84740747609E-01 -3.44513883419E-07 -4.97523346013E-07 2 1.84740747609E-01 3.44513883419E-07 4.97523346013E-07 cartesian forces (ha/bohr); non-corrected avg= -1.71E-10 -1.13E-09 -1.94E-09 1 1.81163149552E-04 8.13752326190E-08 1.17728572920E-07 2 -1.81163149552E-04 -8.13752326190E-08 -1.17728572920E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03857 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35855 -0.22269 -0.09766 -0.03857 -0.03857 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32314 -0.19324 -0.08150 Fermi (or HOMO) energy (eV) = -1.04964 Average Vxc (eV)= -6.09133 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75651 -6.05968 -2.65748 -1.04964 -1.04964 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79309 -5.25844 -2.21763 ETOT 13 -8.6731749213332 -7.852E-07 8.848E-10 1.630E-03 8.447E-05 9.669E-05 reduced coordinates : 1 -1.84710553750E-01 -3.24170075265E-07 -4.68091202783E-07 2 1.84710553750E-01 3.24170075265E-07 4.68091202783E-07 cartesian forces (ha/bohr); non-corrected avg= -1.39E-10 -1.61E-09 -2.55E-09 1 9.66931172263E-05 8.13406733190E-08 1.17579142758E-07 2 -9.66931172263E-05 -8.13406733190E-08 -1.17579142758E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03855 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35851 -0.22267 -0.09766 -0.03855 -0.03855 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32310 -0.19323 -0.08150 Fermi (or HOMO) energy (eV) = -1.04910 Average Vxc (eV)= -6.09139 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75556 -6.05910 -2.65745 -1.04910 -1.04910 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79213 -5.25799 -2.21762 ETOT 14 -8.6731752800202 -3.587E-07 1.008E-09 5.563E-04 5.209E-05 4.461E-05 reduced coordinates : 1 -1.84694438231E-01 -3.03834906935E-07 -4.38696417093E-07 2 1.84694438231E-01 3.03834906935E-07 4.38696417093E-07 cartesian forces (ha/bohr); non-corrected avg= -1.23E-10 -1.05E-09 -1.70E-09 1 4.46081141952E-05 8.42209742769E-08 1.21717632232E-07 2 -4.46081141952E-05 -8.42209742769E-08 -1.21717632232E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03853 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35848 -0.22266 -0.09766 -0.03853 -0.03853 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32307 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04852 Average Vxc (eV)= -6.09145 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75461 -6.05880 -2.65748 -1.04852 -1.04852 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79117 -5.25778 -2.21766 ETOT 15 -8.6731754116725 -1.317E-07 7.290E-10 1.462E-04 3.318E-05 1.142E-05 reduced coordinates : 1 -1.84687003545E-01 -2.82779663366E-07 -4.08267009035E-07 2 1.84687003545E-01 2.82779663366E-07 4.08267009035E-07 cartesian forces (ha/bohr); non-corrected avg= -1.11E-10 -5.73E-10 -9.55E-10 1 1.14233349859E-05 8.37539863556E-08 1.21034588476E-07 2 -1.14233349859E-05 -8.37539863556E-08 -1.21034588476E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03852 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35845 -0.22265 -0.09766 -0.03852 -0.03852 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32304 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04807 Average Vxc (eV)= -6.09151 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75389 -6.05869 -2.65755 -1.04807 -1.04807 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79044 -5.25772 -2.21771 ETOT 16 -8.6731754494578 -3.779E-08 4.959E-10 2.235E-05 1.602E-05 4.597E-06 reduced coordinates : 1 -1.84685099656E-01 -2.61841166777E-07 -3.78008361916E-07 2 1.84685099656E-01 2.61841166777E-07 3.78008361916E-07 cartesian forces (ha/bohr); non-corrected avg= -4.91E-11 -4.56E-10 -7.32E-10 1 -4.59671088953E-06 7.93716035112E-08 1.14678934986E-07 2 4.59671088953E-06 -7.93716035112E-08 -1.14678934986E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03850 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35843 -0.22265 -0.09767 -0.03850 -0.03850 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32302 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04770 Average Vxc (eV)= -6.09155 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75333 -6.05866 -2.65760 -1.04770 -1.04770 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78988 -5.25772 -2.21776 ETOT 17 -8.6731754559313 -6.474E-09 2.372E-10 5.417E-07 5.403E-06 9.999E-06 reduced coordinates : 1 -1.84685865774E-01 -2.41998265899E-07 -3.49338628170E-07 2 1.84685865774E-01 2.41998265899E-07 3.49338628170E-07 cartesian forces (ha/bohr); non-corrected avg= -2.26E-11 -4.00E-10 -6.22E-10 1 -9.99922115998E-06 7.52674089725E-08 1.08730703266E-07 2 9.99922115998E-06 -7.52674089725E-08 -1.08730703266E-07 prteigrs : about to open file t45o_TIM2_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04746 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75296 -6.05868 -2.65765 -1.04746 -1.04746 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78952 -5.25775 -2.21780 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53930244E-04 sigma(3 2)= 7.67219378E-14 sigma(2 2)= 1.11154956E-04 sigma(3 1)= 4.75952155E-10 sigma(3 3)= 1.11154954E-04 sigma(2 1)= 3.29348871E-10 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 12.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6800000E+02 convergence: {deltae: -6.474E-09, res2: 5.417E-07, residm: 2.372E-10, diffor: 5.403E-06, } etotal : -8.67317546E+00 entropy : 0.00000000E+00 fermie : -3.84936162E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.53930244E-04, 3.29348871E-10, 4.75952155E-10, ] - [ 3.29348871E-10, 1.11154956E-04, 7.67219378E-14, ] - [ 4.75952155E-10, 7.67219378E-14, 1.11154954E-04, ] pressure_GPa: -4.6705E+00 xred : - [ -1.8469E-01, -2.2318E-07, -3.2216E-07, Si] - [ 1.8469E-01, 2.2318E-07, 3.2216E-07, Si] cartesian_forces: # hartree/bohr - [ -9.99922116E-06, 7.52674090E-08, 1.08730703E-07, ] - [ 9.99922116E-06, -7.52674090E-08, -1.08730703E-07, ] force_length_stats: {min: 1.00000956E-05, max: 1.00000956E-05, mean: 1.00000956E-05, } ... 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 0.941821 0.605249 1.547070 0.336573 2 2.00000 0.941821 0.605249 1.547070 0.336573 --------------------------------------------------------------------- Sum: 1.883643 1.210497 3.094140 0.673145 Total magnetization (from the atomic spheres): 0.673145 Total magnetization (exact up - dn): 2.000000 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.21625038773563E+00 -1.78545130924745E-06 -2.57724761882600E-06 2.21625038773563E+00 1.78545130924745E-06 2.57724761882600E-06 Reduced coordinates (xred) -1.84687532311302E-01 -2.23181413655931E-07 -3.22155952353250E-07 1.84687532311302E-01 2.23181413655931E-07 3.22155952353250E-07 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.99922E-06 5.77356E-06 (free atoms) -9.99922115998001E-06 7.52674089725431E-08 1.08730703266256E-07 9.99922115998001E-06 -7.52674089725431E-08 -1.08730703266256E-07 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.19990653919760E-04 -6.02139271780345E-07 -8.69845626130048E-07 -1.19990653919760E-04 6.02139271780345E-07 8.69845626130048E-07 Total energy (etotal) [Ha]= -8.67317545593129E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.54391E-03 Relative =-1.78026E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 2, nstep: 17, nline: 3, wfoptalg: 0, } tolerances: {toldff: 1.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.6731754552549 -8.673E+00 5.893E-14 3.897E-06 9.422E-07 1.094E-05 cartesian forces (ha/bohr); non-corrected avg= -4.40E-11 -1.30E-10 -2.22E-10 1 -1.09414059407E-05 6.97747019341E-08 1.00748341215E-07 2 1.09414059407E-05 -6.97747019341E-08 -1.00748341215E-07 prteigrs : about to open file t45o_TIM3_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35840 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32300 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04729 Average Vxc (eV)= -6.09160 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75269 -6.05873 -2.65769 -1.04729 -1.04729 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78929 -5.25779 -2.21784 ETOT 2 -8.6731754563824 -1.128E-09 5.553E-15 2.641E-07 2.127E-06 8.814E-06 cartesian forces (ha/bohr); non-corrected avg= -2.00E-11 -4.07E-11 -6.63E-11 1 -8.81436731290E-06 7.04770625515E-08 1.01755032604E-07 2 8.81436731290E-06 -7.04770625515E-08 -1.01755032604E-07 prteigrs : about to open file t45o_TIM3_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22266 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04741 Average Vxc (eV)= -6.09159 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75285 -6.05877 -2.65771 -1.04741 -1.04741 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78945 -5.25781 -2.21786 ETOT 3 -8.6731754564515 -6.912E-11 1.967E-12 2.127E-08 6.068E-07 8.208E-06 cartesian forces (ha/bohr); non-corrected avg= 2.09E-11 -5.95E-11 -8.98E-11 1 -8.20755481181E-06 7.09940787531E-08 1.02495140899E-07 2 8.20755481181E-06 -7.09940787531E-08 -1.02495140899E-07 prteigrs : about to open file t45o_TIM3_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22266 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04742 Average Vxc (eV)= -6.09159 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75288 -6.05876 -2.65770 -1.04742 -1.04742 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78947 -5.25780 -2.21785 At SCF step 3, forces are converged : for the second time, max diff in force= 6.068E-07 < toldff= 1.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53941572E-04 sigma(3 2)= -5.88577772E-15 sigma(2 2)= 1.11136172E-04 sigma(3 1)= 3.40084382E-10 sigma(3 3)= 1.11136172E-04 sigma(2 1)= 2.35532047E-10 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 12.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6800000E+02 convergence: {deltae: -6.912E-11, res2: 2.127E-08, residm: 1.967E-12, diffor: 6.068E-07, } etotal : -8.67317546E+00 entropy : 0.00000000E+00 fermie : -3.84920108E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.53941572E-04, 2.35532047E-10, 3.40084382E-10, ] - [ 2.35532047E-10, 1.11136172E-04, -5.88577772E-15, ] - [ 3.40084382E-10, -5.88577772E-15, 1.11136172E-04, ] pressure_GPa: -4.6702E+00 xred : - [ -1.8469E-01, -2.2318E-07, -3.2216E-07, Si] - [ 1.8469E-01, 2.2318E-07, 3.2216E-07, Si] cartesian_forces: # hartree/bohr - [ -8.20755481E-06, 7.09940788E-08, 1.02495141E-07, ] - [ 8.20755481E-06, -7.09940788E-08, -1.02495141E-07, ] force_length_stats: {min: 8.20850178E-06, max: 8.20850178E-06, mean: 8.20850178E-06, } ... 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 0.941822 0.605247 1.547070 0.336575 2 2.00000 0.941822 0.605248 1.547070 0.336575 --------------------------------------------------------------------- Sum: 1.883644 1.210495 3.094139 0.673149 Total magnetization (from the atomic spheres): 0.673149 Total magnetization (exact up - dn): 2.000000 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.21625038773563E+00 -1.78545130924745E-06 -2.57724761882600E-06 2.21625038773563E+00 1.78545130924745E-06 2.57724761882600E-06 Reduced coordinates (xred) -1.84687532311302E-01 -2.23181413655931E-07 -3.22155952353250E-07 1.84687532311302E-01 2.23181413655931E-07 3.22155952353250E-07 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.20755E-06 4.73918E-06 (free atoms) -8.20755481181370E-06 7.09940787531477E-08 1.02495140898523E-07 8.20755481181370E-06 -7.09940787531477E-08 -1.02495140898523E-07 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.84906577417644E-05 -5.67952630025181E-07 -8.19961127188183E-07 -9.84906577417644E-05 5.67952630025181E-07 8.19961127188183E-07 Total energy (etotal) [Ha]= -8.67317545645151E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.20220E-10 Relative =-5.99804E-11 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 8.2076E-06 < tolmxf= 1.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 82.656E-14; max= 19.667E-13 0.0000 0.0000 0.0000 1 1.31954E-12 kpt; spin; max resid(k); each band: 1.14E-12 7.97E-14 1.32E-12 1.20E-13 1.20E-13 0.0000 0.0000 0.0000 2 1.96668E-12 kpt; spin; max resid(k); each band: 1.76E-12 9.95E-14 1.97E-12 reduced coordinates (array xred) for 2 atoms -0.184687532311 -0.000000223181 -0.000000322156 0.184687532311 0.000000223181 0.000000322156 rms dE/dt= 5.6867E-05; max dE/dt= 9.8490E-05; dE/dt below (all hartree) 1 0.000098490407 -0.000000567477 -0.000000819243 2 -0.000098490909 0.000000568428 0.000000820680 cartesian coordinates (angstrom) at end: 1 -1.17278919371844 -0.00000094482014 -0.00000136382070 2 1.17278919371844 0.00000094482014 0.00000136382070 cartesian forces (hartree/bohr) at end: 1 -0.00000820755481 0.00000007099408 0.00000010249514 2 0.00000820755481 -0.00000007099408 -0.00000010249514 frms,max,avg= 4.7391807E-06 8.2075548E-06 2.092E-11 -5.948E-11 -8.981E-11 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00042204940219 0.00000365066200 0.00000527051161 2 0.00042204940219 -0.00000365066200 -0.00000527051161 frms,max,avg= 2.4369845E-04 4.2204940E-04 1.076E-09 -3.059E-09 -4.618E-09 e/A length scales= 12.000000000000 8.000000000000 8.000000000000 bohr = 6.350126503080 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t45o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22266 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04742 Average Vxc (eV)= -6.09159 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75288 -6.05876 -2.65770 -1.04742 -1.04742 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78947 -5.25780 -2.21785 Total charge density [el/Bohr^3] ) Maximum= 8.1288E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1288E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 1.6658E-04 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 8.0000E+00 Spin up density [el/Bohr^3] ) Maximum= 4.0110E-02 at reduced coord. 0.9667 0.0000 0.0000 )Next maximum= 4.0110E-02 at reduced coord. 0.0333 0.0000 0.0000 ) Minimum= 7.4251E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 7.7824E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 5.0000E+00 Spin down density [el/Bohr^3] ) Maximum= 4.1178E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1178E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 8.5110E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 8.8756E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 3.0000E+00 Magnetization (spin up - spin down) [el/Bohr^3] ) Maximum= 1.8769E-02 at reduced coord. 0.8667 0.9000 0.8500 )Next maximum= 1.8769E-02 at reduced coord. 0.8667 0.8500 0.9000 ) Minimum= -1.8052E-03 at reduced coord. 0.3000 0.0000 0.0000 )Next minimum= -1.8052E-03 at reduced coord. 0.7000 0.0000 0.0000 Integrated= 2.0000E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 6.2766E-01 at reduced coord. 0.0000 0.3500 0.3000 )Next maximum= 6.2766E-01 at reduced coord. 0.0000 0.3000 0.3500 ) Minimum= -6.8140E-02 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= -6.7218E-02 at reduced coord. 0.5000 0.5000 0.5000 --- !EnergyTerms iteration_state : {dtset: 1, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 2.53917660413001E+00 hartree : 1.45931794576202E+00 xc : -3.21819488298416E+00 Ewald energy : -5.59008979645958E+00 psp_core : 2.98722879456821E-02 local_psp : -5.84105429329690E+00 non_local_psp : 1.94779667845143E+00 total_energy : -8.67317545645151E+00 total_energy_eV : -2.36009106630633E+02 band_energy : -1.35345182583040E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 7.721193529049 0.000003394259 0.000004899515 2 -7.721193529049 -0.000003394259 -0.000004899515 nonlocal contribution to red. grads 1 0.436190966518 -0.000000331838 -0.000000479546 2 -0.436190969970 0.000000342063 0.000000491355 local psp contribution to red. grads 1 -8.071262029113 -0.000003604759 -0.000005203028 2 8.071262032411 0.000003601624 0.000005200461 core charge xc contribution to reduced grads 1 -0.085999164496 -0.000000019355 -0.000000027913 2 0.085999164726 0.000000016233 0.000000023658 residual contribution to red. grads 1 -0.000024811551 -0.000000005784 -0.000000008271 2 0.000024810973 0.000000002768 0.000000004721 rms coord change= 4.5346E-03 atom, delta coord (reduced): 1 -0.007854198978 -0.000000223181 -0.000000322156 2 0.007854198978 0.000000223181 0.000000322156 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53941572E-04 sigma(3 2)= -5.88577772E-15 sigma(2 2)= 1.11136172E-04 sigma(3 1)= 3.40084382E-10 sigma(3 3)= 1.11136172E-04 sigma(2 1)= 2.35532047E-10 -Cartesian components of stress tensor (GPa) [Pressure= -4.6702E+00 GPa] - sigma(1 1)= 7.47121772E+00 sigma(3 2)= -1.73165530E-10 - sigma(2 2)= 3.26973853E+00 sigma(3 1)= 1.00056263E-05 - sigma(3 3)= 3.26973852E+00 sigma(2 1)= 6.92959090E-06 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 densfor_pred 1 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 7.00000000E+00 Hartree enunit 2 etotal -8.6731754565E+00 fcart -8.2075548118E-06 7.0994078753E-08 1.0249514090E-07 8.2075548118E-06 -7.0994078753E-08 -1.0249514090E-07 - fftalg 312 intxc 1 ionmov 4 iprcfc 1 iscf 2 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 5 3 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 17 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 occopt 2 optforces 1 prtvol 10 spgroup 1 strten 2.5394157155E-04 1.1113617229E-04 1.1113617209E-04 -5.8857777164E-15 3.4008438151E-10 2.3553204711E-10 toldff 1.00000000E-05 tolmxf 1.00000000E-05 typat 1 1 xangst -1.1727891937E+00 -9.4482013990E-07 -1.3638207008E-06 1.1727891937E+00 9.4482013990E-07 1.3638207008E-06 xcart -2.2162503877E+00 -1.7854513092E-06 -2.5772476188E-06 2.2162503877E+00 1.7854513092E-06 2.5772476188E-06 xred -1.8468753231E-01 -2.2318141366E-07 -3.2215595235E-07 1.8468753231E-01 2.2318141366E-07 3.2215595235E-07 znucl 14.00000 ================================================================================ 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= 3.0 wall= 3.1 ================================================================================ Calculation completed. .Delivered 70 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.0 wall= 3.1