.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_t43/t43.abi - output file -> t43.abo - root for input files -> t43i - root for output files -> t43o ================================================================================ --ingeobld: echo values of variables connected to objects -------- nobj 2 objan 3 objaat 1 2 3 objarf 4 1 1 objaro 0.000000000 90.00000000 0.000000000 0.000000000 objatr 0.000000000 0.000000000 20.00000000 5.000000000 5.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 objaax 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.000000000 objbn 8 objbat 4 5 6 7 8 9 10 11 objbrf 2 2 2 objbro 0.000000000 0.000000000 0.000000000 0.000000000 objbtr 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 Cartesian coordinates of the primitive atoms 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 0.000000000 2.500000000 2.500000000 2.500000000 5.000000000 5.000000000 0.000000000 7.500000000 7.500000000 2.500000000 5.000000000 0.000000000 5.000000000 7.500000000 2.500000000 7.500000000 0.000000000 5.000000000 5.000000000 2.500000000 7.500000000 7.500000000 -2.000000000 2.000000000 -2.000000000 2.000000000 -2.000000000 -2.000000000 3.000000000 7.000000000 -2.000000000 7.000000000 3.000000000 -2.000000000 8.000000000 2.000000000 -2.000000000 12.00000000 -2.000000000 -2.000000000 13.00000000 7.000000000 -2.000000000 17.00000000 3.000000000 -2.000000000 -2.000000000 12.00000000 -2.000000000 2.000000000 8.000000000 -2.000000000 3.000000000 17.00000000 -2.000000000 7.000000000 13.00000000 -2.000000000 8.000000000 12.00000000 -2.000000000 12.00000000 8.000000000 -2.000000000 13.00000000 17.00000000 -2.000000000 17.00000000 13.00000000 -2.000000000 ================================================================================ --ingeobld: echo values of variables connected to objects -------- nobj 2 objan 8 objaat 4 5 6 7 8 9 10 11 objarf 2 2 2 objaro 0.000000000 0.000000000 0.000000000 0.000000000 objatr 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 objbn 3 objbat 1 2 3 objbrf 4 1 1 objbro 0.000000000 90.00000000 0.000000000 0.000000000 objbtr 0.000000000 0.000000000 20.00000000 5.000000000 5.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 objbax 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.000000000 Cartesian coordinates of the primitive atoms 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 0.000000000 2.500000000 2.500000000 2.500000000 5.000000000 5.000000000 0.000000000 7.500000000 7.500000000 2.500000000 5.000000000 0.000000000 5.000000000 7.500000000 2.500000000 7.500000000 0.000000000 5.000000000 5.000000000 2.500000000 7.500000000 7.500000000 -2.000000000 2.000000000 -2.000000000 2.000000000 -2.000000000 -2.000000000 3.000000000 7.000000000 -2.000000000 7.000000000 3.000000000 -2.000000000 8.000000000 2.000000000 -2.000000000 12.00000000 -2.000000000 -2.000000000 13.00000000 7.000000000 -2.000000000 17.00000000 3.000000000 -2.000000000 -2.000000000 12.00000000 -2.000000000 2.000000000 8.000000000 -2.000000000 3.000000000 17.00000000 -2.000000000 7.000000000 13.00000000 -2.000000000 8.000000000 12.00000000 -2.000000000 12.00000000 8.000000000 -2.000000000 13.00000000 17.00000000 -2.000000000 17.00000000 13.00000000 -2.000000000 DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 92 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1 xclevel = 1 - mband = 152 mffmem = 1 mkmem = 1 mpw = 203 nfft = 8748 nkpt = 1 ================================================================================ P This job should need less than 6.041 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.005 Mbytes. P 345 blocks of mpw real(dp) numbers, for 0.534 Mbytes. P 37 blocks of nfft real(dp) numbers, for 2.469 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 2.266 Mbytes. P With residue estimated to be 0.765 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 6.041 Mbytes. P Main chain + nonlop.f + opernl.f 5.825 Mbytes. P XC chain 4.493 Mbytes. P mkrho chain 4.179 Mbytes. P fourdp chain 4.027 Mbytes. - parallel k-point chain 4.017 Mbytes. P newvtr chain 4.144 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.473 Mbytes ; DEN or POT disk file : 0.069 Mbytes. ================================================================================ DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 92 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1 xclevel = 1 - mband = 152 mffmem = 1 mkmem = 1 mpw = 203 nfft = 8748 nkpt = 1 ================================================================================ P This job should need less than 6.041 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.005 Mbytes. P 345 blocks of mpw real(dp) numbers, for 0.534 Mbytes. P 37 blocks of nfft real(dp) numbers, for 2.469 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 2.266 Mbytes. P With residue estimated to be 0.765 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 6.041 Mbytes. P Main chain + nonlop.f + opernl.f 5.825 Mbytes. P XC chain 4.493 Mbytes. P mkrho chain 4.179 Mbytes. P fourdp chain 4.027 Mbytes. - parallel k-point chain 4.017 Mbytes. P newvtr chain 4.144 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.473 Mbytes ; DEN or POT disk file : 0.069 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 2.0000000000E+01 2.0000000000E+01 3.0000000000E+01 Bohr amu 1.00794000E+00 1.59994000E+01 2.80855000E+01 diemac 1.00000000E+00 ecut 8.00000000E-01 Hartree enunit 2 - fftalg 312 intxc 1 istwfk 2 jdtset 1 2 kptopt 0 P mkmem 1 natom 92 nband 152 ndtset 2 ngfft 18 18 27 nkpt 1 nline 1 nnsclo 1 nstep 1 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1.2000000000E+01 8.0000000000E+00 -2.0000000000E+00 1.3000000000E+01 1.7000000000E+01 -2.0000000000E+00 1.7000000000E+01 1.3000000000E+01 -2.0000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 6.6666666667E-01 2.5000000000E-01 2.5000000000E-01 6.6666666667E-01 5.0000000000E-01 5.0000000000E-01 6.6666666667E-01 7.5000000000E-01 7.5000000000E-01 6.6666666667E-01 1.2500000000E-01 0.0000000000E+00 6.6666666667E-01 2.5000000000E-01 3.7500000000E-01 6.6666666667E-01 3.7500000000E-01 5.0000000000E-01 6.6666666667E-01 7.5000000000E-01 6.2500000000E-01 6.6666666667E-01 0.0000000000E+00 1.2500000000E-01 6.6666666667E-01 1.2500000000E-01 2.5000000000E-01 6.6666666667E-01 5.0000000000E-01 3.7500000000E-01 6.6666666667E-01 8.7500000000E-01 7.5000000000E-01 6.6666666667E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.3333333333E-01 5.0000000000E-01 0.0000000000E+00 3.3333333333E-01 0.0000000000E+00 5.0000000000E-01 3.3333333333E-01 5.0000000000E-01 5.0000000000E-01 3.3333333333E-01 1.2500000000E-01 1.2500000000E-01 8.3333333333E-02 6.2500000000E-01 1.2500000000E-01 8.3333333333E-02 1.2500000000E-01 6.2500000000E-01 8.3333333333E-02 6.2500000000E-01 6.2500000000E-01 8.3333333333E-02 1.2500000000E-01 1.2500000000E-01 4.1666666667E-01 6.2500000000E-01 1.2500000000E-01 4.1666666667E-01 1.2500000000E-01 6.2500000000E-01 4.1666666667E-01 6.2500000000E-01 6.2500000000E-01 4.1666666667E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 3.3333333333E-01 7.5000000000E-01 2.5000000000E-01 3.3333333333E-01 2.5000000000E-01 7.5000000000E-01 3.3333333333E-01 7.5000000000E-01 7.5000000000E-01 3.3333333333E-01 3.7500000000E-01 3.7500000000E-01 8.3333333333E-02 8.7500000000E-01 3.7500000000E-01 8.3333333333E-02 3.7500000000E-01 8.7500000000E-01 8.3333333333E-02 8.7500000000E-01 8.7500000000E-01 8.3333333333E-02 3.7500000000E-01 3.7500000000E-01 4.1666666667E-01 8.7500000000E-01 3.7500000000E-01 4.1666666667E-01 3.7500000000E-01 8.7500000000E-01 4.1666666667E-01 8.7500000000E-01 8.7500000000E-01 4.1666666667E-01 2.5000000000E-01 0.0000000000E+00 1.6666666667E-01 7.5000000000E-01 0.0000000000E+00 1.6666666667E-01 2.5000000000E-01 5.0000000000E-01 1.6666666667E-01 7.5000000000E-01 5.0000000000E-01 1.6666666667E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 3.7500000000E-01 1.2500000000E-01 2.5000000000E-01 8.7500000000E-01 1.2500000000E-01 2.5000000000E-01 3.7500000000E-01 6.2500000000E-01 2.5000000000E-01 8.7500000000E-01 6.2500000000E-01 2.5000000000E-01 3.7500000000E-01 1.2500000000E-01 5.8333333333E-01 8.7500000000E-01 1.2500000000E-01 5.8333333333E-01 3.7500000000E-01 6.2500000000E-01 5.8333333333E-01 8.7500000000E-01 6.2500000000E-01 5.8333333333E-01 0.0000000000E+00 2.5000000000E-01 1.6666666667E-01 5.0000000000E-01 2.5000000000E-01 1.6666666667E-01 0.0000000000E+00 7.5000000000E-01 1.6666666667E-01 5.0000000000E-01 7.5000000000E-01 1.6666666667E-01 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 1.2500000000E-01 3.7500000000E-01 2.5000000000E-01 6.2500000000E-01 3.7500000000E-01 2.5000000000E-01 1.2500000000E-01 8.7500000000E-01 2.5000000000E-01 6.2500000000E-01 8.7500000000E-01 2.5000000000E-01 1.2500000000E-01 3.7500000000E-01 5.8333333333E-01 6.2500000000E-01 3.7500000000E-01 5.8333333333E-01 1.2500000000E-01 8.7500000000E-01 5.8333333333E-01 6.2500000000E-01 8.7500000000E-01 5.8333333333E-01 -1.0000000000E-01 1.0000000000E-01 -6.6666666667E-02 1.0000000000E-01 -1.0000000000E-01 -6.6666666667E-02 1.5000000000E-01 3.5000000000E-01 -6.6666666667E-02 3.5000000000E-01 1.5000000000E-01 -6.6666666667E-02 4.0000000000E-01 1.0000000000E-01 -6.6666666667E-02 6.0000000000E-01 -1.0000000000E-01 -6.6666666667E-02 6.5000000000E-01 3.5000000000E-01 -6.6666666667E-02 8.5000000000E-01 1.5000000000E-01 -6.6666666667E-02 -1.0000000000E-01 6.0000000000E-01 -6.6666666667E-02 1.0000000000E-01 4.0000000000E-01 -6.6666666667E-02 1.5000000000E-01 8.5000000000E-01 -6.6666666667E-02 3.5000000000E-01 6.5000000000E-01 -6.6666666667E-02 4.0000000000E-01 6.0000000000E-01 -6.6666666667E-02 6.0000000000E-01 4.0000000000E-01 -6.6666666667E-02 6.5000000000E-01 8.5000000000E-01 -6.6666666667E-02 8.5000000000E-01 6.5000000000E-01 -6.6666666667E-02 znucl 1.00000 8.00000 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 92, nkpt: 1, mband: 152, nsppol: 1, nspinor: 1, nspden: 1, mpw: 203, } cutoff_energies: {ecut: 0.8, pawecutdg: -1.0, } electrons: {nelect: 3.04000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000 R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000 R(3)= 0.0000000 0.0000000 30.0000000 G(3)= 0.0000000 0.0000000 0.0333333 Unit cell volume ucvol= 1.2000000E+04 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= 18 18 27 ecut(hartree)= 0.800 => boxcut(ratio)= 2.15249 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/01h.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/01h.pspgth - Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 - 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/8o.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/8o.pspnc - Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994 - 8.00000 6.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg pspatm : epsatm= 1.57752239 --- l ekb(1:nproj) --> 0 5.670783 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/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 2.97805916E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 152 bands with npw= 203 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 405.000 405.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -287.75863194559 -2.878E+02 7.296E-02 1.037E+04 prteigrs : about to open file t43o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 7.296E-02 exceeds tolwfr= 1.000E-16 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 20.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 20.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 30.0000000, ] lattice_lengths: [ 20.00000, 20.00000, 30.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.2000000E+04 convergence: {deltae: -2.878E+02, res2: 1.037E+04, residm: 7.296E-02, diffor: null, } etotal : -2.87758632E+02 entropy : 0.00000000E+00 fermie : 4.29682622E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.66060891E-03, -1.53218566E-04, 5.91909218E-07, ] - [ -1.53218566E-04, -3.66161166E-03, 1.63756273E-05, ] - [ 5.91909218E-07, 1.63756273E-05, 2.35439644E-03, ] pressure_GPa: 4.8719E+01 xred : - [ 0.0000E+00, 0.0000E+00, 6.6667E-01, O] - [ 2.5000E-01, 2.5000E-01, 6.6667E-01, O] - [ 5.0000E-01, 5.0000E-01, 6.6667E-01, O] - [ 7.5000E-01, 7.5000E-01, 6.6667E-01, O] - [ 1.2500E-01, 0.0000E+00, 6.6667E-01, H] - [ 2.5000E-01, 3.7500E-01, 6.6667E-01, H] - [ 3.7500E-01, 5.0000E-01, 6.6667E-01, H] - [ 7.5000E-01, 6.2500E-01, 6.6667E-01, H] - [ 0.0000E+00, 1.2500E-01, 6.6667E-01, H] - [ 1.2500E-01, 2.5000E-01, 6.6667E-01, H] - [ 5.0000E-01, 3.7500E-01, 6.6667E-01, H] - [ 8.7500E-01, 7.5000E-01, 6.6667E-01, H] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Si] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si] - [ 0.0000E+00, 0.0000E+00, 3.3333E-01, Si] - [ 5.0000E-01, 0.0000E+00, 3.3333E-01, Si] - [ 0.0000E+00, 5.0000E-01, 3.3333E-01, Si] - [ 5.0000E-01, 5.0000E-01, 3.3333E-01, Si] - [ 1.2500E-01, 1.2500E-01, 8.3333E-02, Si] - [ 6.2500E-01, 1.2500E-01, 8.3333E-02, Si] - [ 1.2500E-01, 6.2500E-01, 8.3333E-02, Si] - [ 6.2500E-01, 6.2500E-01, 8.3333E-02, Si] - [ 1.2500E-01, 1.2500E-01, 4.1667E-01, Si] - [ 6.2500E-01, 1.2500E-01, 4.1667E-01, Si] - [ 1.2500E-01, 6.2500E-01, 4.1667E-01, Si] - [ 6.2500E-01, 6.2500E-01, 4.1667E-01, Si] - [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Si] - [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Si] - [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Si] - [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 3.3333E-01, Si] - [ 7.5000E-01, 2.5000E-01, 3.3333E-01, Si] - [ 2.5000E-01, 7.5000E-01, 3.3333E-01, Si] - [ 7.5000E-01, 7.5000E-01, 3.3333E-01, Si] - [ 3.7500E-01, 3.7500E-01, 8.3333E-02, Si] - [ 8.7500E-01, 3.7500E-01, 8.3333E-02, Si] - [ 3.7500E-01, 8.7500E-01, 8.3333E-02, Si] - [ 8.7500E-01, 8.7500E-01, 8.3333E-02, Si] - [ 3.7500E-01, 3.7500E-01, 4.1667E-01, Si] - [ 8.7500E-01, 3.7500E-01, 4.1667E-01, Si] - [ 3.7500E-01, 8.7500E-01, 4.1667E-01, Si] - [ 8.7500E-01, 8.7500E-01, 4.1667E-01, Si] - [ 2.5000E-01, 0.0000E+00, 1.6667E-01, Si] - [ 7.5000E-01, 0.0000E+00, 1.6667E-01, Si] - [ 2.5000E-01, 5.0000E-01, 1.6667E-01, Si] - [ 7.5000E-01, 5.0000E-01, 1.6667E-01, Si] - [ 2.5000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 7.5000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 7.5000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 3.7500E-01, 1.2500E-01, 2.5000E-01, Si] - [ 8.7500E-01, 1.2500E-01, 2.5000E-01, Si] - [ 3.7500E-01, 6.2500E-01, 2.5000E-01, Si] - [ 8.7500E-01, 6.2500E-01, 2.5000E-01, Si] - [ 3.7500E-01, 1.2500E-01, 5.8333E-01, Si] - [ 8.7500E-01, 1.2500E-01, 5.8333E-01, Si] - [ 3.7500E-01, 6.2500E-01, 5.8333E-01, Si] - [ 8.7500E-01, 6.2500E-01, 5.8333E-01, Si] - [ 0.0000E+00, 2.5000E-01, 1.6667E-01, Si] - [ 5.0000E-01, 2.5000E-01, 1.6667E-01, Si] - [ 0.0000E+00, 7.5000E-01, 1.6667E-01, Si] - [ 5.0000E-01, 7.5000E-01, 1.6667E-01, Si] - [ 0.0000E+00, 2.5000E-01, 5.0000E-01, Si] - [ 5.0000E-01, 2.5000E-01, 5.0000E-01, Si] - [ 0.0000E+00, 7.5000E-01, 5.0000E-01, Si] - [ 5.0000E-01, 7.5000E-01, 5.0000E-01, Si] - [ 1.2500E-01, 3.7500E-01, 2.5000E-01, Si] - [ 6.2500E-01, 3.7500E-01, 2.5000E-01, Si] - [ 1.2500E-01, 8.7500E-01, 2.5000E-01, Si] - [ 6.2500E-01, 8.7500E-01, 2.5000E-01, Si] - [ 1.2500E-01, 3.7500E-01, 5.8333E-01, Si] - [ 6.2500E-01, 3.7500E-01, 5.8333E-01, Si] - [ 1.2500E-01, 8.7500E-01, 5.8333E-01, Si] - [ 6.2500E-01, 8.7500E-01, 5.8333E-01, Si] - [ -1.0000E-01, 1.0000E-01, -6.6667E-02, H] - [ 1.0000E-01, -1.0000E-01, -6.6667E-02, H] - [ 1.5000E-01, 3.5000E-01, -6.6667E-02, H] - [ 3.5000E-01, 1.5000E-01, -6.6667E-02, H] - [ 4.0000E-01, 1.0000E-01, -6.6667E-02, H] - [ 6.0000E-01, -1.0000E-01, -6.6667E-02, H] - [ 6.5000E-01, 3.5000E-01, -6.6667E-02, H] - [ 8.5000E-01, 1.5000E-01, -6.6667E-02, H] - [ -1.0000E-01, 6.0000E-01, -6.6667E-02, H] - [ 1.0000E-01, 4.0000E-01, -6.6667E-02, H] - [ 1.5000E-01, 8.5000E-01, -6.6667E-02, H] - [ 3.5000E-01, 6.5000E-01, -6.6667E-02, H] - [ 4.0000E-01, 6.0000E-01, -6.6667E-02, H] - [ 6.0000E-01, 4.0000E-01, -6.6667E-02, H] - [ 6.5000E-01, 8.5000E-01, -6.6667E-02, H] - [ 8.5000E-01, 6.5000E-01, -6.6667E-02, H] cartesian_forces: # hartree/bohr - [ -6.74807981E-01, -6.44996349E-01, 1.60924323E+00, ] - [ 6.32094352E-01, -6.57674065E-01, 1.56031069E+00, ] - [ 6.23921300E-01, 6.63938232E-01, 1.57344953E+00, ] - [ -6.12535971E-01, 6.82094694E-01, 1.60367920E+00, ] - [ 7.28991204E-01, -5.65078147E-02, 3.72746387E-01, ] - [ -8.93662196E-03, 7.06643535E-01, 3.38633810E-01, ] - [ -7.04238776E-01, 6.97181549E-02, 3.48665203E-01, ] - [ -1.48963552E-02, -7.10301679E-01, 3.40444399E-01, ] - [ -6.39280691E-02, 6.93054945E-01, 3.61508196E-01, ] - [ -7.14503407E-01, 4.93615790E-03, 3.52718664E-01, ] - [ 5.41760806E-02, -7.46885941E-01, 3.54997887E-01, ] - [ 7.22962712E-01, 3.44277389E-02, 3.45934367E-01, ] - [ 6.60673921E-03, -9.60585040E-04, 1.26721790E-01, ] - [ 1.01854826E-03, 1.29361703E-02, 4.83117383E-02, ] - [ 4.98870453E-03, -2.69103980E-03, 5.23498749E-02, ] - [ -4.40835764E-03, -2.58672565E-03, 1.03846140E-01, ] - [ -1.33345399E-02, -1.01131960E-02, -1.09511532E-01, ] - [ 6.45547683E-04, 7.63400477E-03, -4.70314767E-02, ] - [ 5.29842491E-03, -1.12145420E-02, -4.34332055E-02, ] - [ -1.74108863E-03, -6.81078012E-03, -1.11909405E-01, ] - [ -1.23821065E-02, -2.33172979E-02, -1.99606446E-01, ] - [ -2.43127999E-02, -3.50697522E-03, -1.95337336E-01, ] - [ -1.05245156E-02, -2.32277077E-02, -1.73436864E-01, ] - [ -1.02278323E-02, 1.49325124E-03, -1.86079713E-01, ] - [ -7.30754957E-03, 6.71930351E-03, -2.26715955E-03, ] - [ -1.75132276E-02, -1.90898457E-02, -1.12594058E-02, ] - [ -2.71336806E-02, -9.59253567E-03, -8.40071759E-03, ] - [ -4.31130691E-03, 5.23235595E-03, 8.14195409E-04, ] - [ 3.63679665E-03, 7.16678749E-03, 2.90488659E-02, ] - [ -3.28015744E-03, 7.45212613E-03, 8.08350355E-02, ] - [ 8.66395424E-04, -9.36925688E-03, 8.14349677E-02, ] - [ 1.69012020E-03, -6.33802021E-03, 4.70346744E-02, ] - [ -1.26340692E-03, -3.80862472E-03, -4.15086063E-02, ] - [ -5.13433098E-03, 6.65410125E-04, -3.80944267E-02, ] - [ -3.77399510E-03, -4.59680306E-03, -5.34287654E-02, ] - [ 9.16934785E-03, 9.68718934E-03, -4.12742975E-02, ] - [ 1.06714122E-02, 1.39032976E-02, -1.73756514E-01, ] - [ 9.04826741E-03, 1.81645376E-02, -1.78592458E-01, ] - [ 1.66508894E-02, 7.93214796E-03, -1.75415431E-01, ] - [ 2.07177019E-02, 5.22318753E-03, -1.86362640E-01, ] - [ 6.48570808E-03, 8.70026033E-03, -1.18252152E-02, ] - [ 3.30498442E-02, 1.49449864E-03, -1.10737961E-02, ] - [ 2.84329707E-02, 1.82832692E-02, 2.32166743E-03, ] - [ -6.96742422E-04, 5.46080625E-03, -2.23721651E-02, ] - [ 6.11280091E-03, -3.47699542E-03, -1.53005728E-01, ] - [ 3.13152185E-03, -1.49509911E-02, -1.58262030E-01, ] - [ -5.44367921E-03, 2.61074221E-03, -1.53889999E-01, ] - [ 8.25886676E-03, -2.55432878E-03, -1.52449095E-01, ] - [ 3.68472199E-02, -1.03599051E-02, 4.26293462E-02, ] - [ -3.39387667E-02, 1.07164249E-02, 3.85384600E-02, ] - [ -2.45421478E-02, 1.93537850E-02, 3.52854799E-02, ] - [ 3.19903982E-02, -1.30436416E-02, 5.36214863E-02, ] - [ 2.40945027E-02, -2.63003112E-02, -8.04625064E-02, ] - [ 1.50850049E-02, -3.12019664E-03, -8.60992857E-02, ] - [ 6.15114449E-03, -6.33733760E-03, -1.00285090E-01, ] - [ 1.44515690E-02, -1.24745654E-02, -9.08323537E-02, ] - [ -6.06671582E-02, 6.72790364E-02, -1.13892991E-02, ] - [ 5.48900697E-02, -9.28374610E-02, -8.30313354E-02, ] - [ 9.93008233E-02, -5.75221924E-02, -8.81319408E-02, ] - [ -4.38881036E-02, 4.08848302E-02, -1.71879341E-01, ] - [ -7.34096264E-03, 4.69941392E-03, -1.40217594E-01, ] - [ -3.21413056E-03, 7.04845917E-03, -1.50063855E-01, ] - [ 3.82343909E-03, -5.84903230E-05, -1.49216309E-01, ] - [ -3.88152913E-03, 1.82092567E-03, -1.60767924E-01, ] - [ -1.51249927E-02, 2.70715816E-02, 1.43038503E-02, ] - [ 9.90248474E-03, -3.54514480E-02, 3.92112747E-02, ] - [ 1.95152811E-02, -3.42381922E-02, 2.61837069E-02, ] - [ -8.65024523E-03, 3.25146170E-02, 3.95113435E-02, ] - [ -2.82471795E-02, 1.62279076E-02, -8.03483998E-02, ] - [ -1.35762447E-02, 5.87447661E-03, -8.45414619E-02, ] - [ -9.51050641E-03, 4.71818493E-03, -1.00332860E-01, ] - [ -1.52550570E-02, 1.99122822E-02, -8.34526660E-02, ] - [ 4.85332001E-02, -5.44661274E-02, -1.81968737E-01, ] - [ -3.09234373E-02, 1.04956473E-01, -6.48915403E-02, ] - [ -9.58141264E-02, 2.06951479E-02, -7.98480485E-02, ] - [ 2.99517359E-02, -3.91644207E-02, -3.08477361E-02, ] - [ 2.35106825E-01, -2.31473598E-01, -3.48669628E-01, ] - [ -2.25887518E-01, 2.23275701E-01, -3.47857577E-01, ] - [ 2.41412853E-01, -2.36863025E-01, -3.21581847E-01, ] - [ -2.32228546E-01, 2.26726159E-01, -3.19626726E-01, ] - [ 2.51310124E-01, -2.55325961E-01, -3.36983044E-01, ] - [ -2.52185922E-01, 2.49240116E-01, -3.48657788E-01, ] - [ 2.55210391E-01, -2.50908309E-01, -3.36947612E-01, ] - [ -2.50402500E-01, 2.51470663E-01, -3.42291473E-01, ] - [ 2.47269979E-01, -2.50861906E-01, -3.34353787E-01, ] - [ -2.46269491E-01, 2.53574040E-01, -3.28451948E-01, ] - [ 2.49844689E-01, -2.49271845E-01, -3.45929859E-01, ] - [ -2.60667093E-01, 2.50322007E-01, -3.31649320E-01, ] - [ 2.22681436E-01, -2.27012505E-01, -3.31120333E-01, ] - [ -2.22156703E-01, 2.28177384E-01, -3.36680686E-01, ] - [ 2.28165886E-01, -2.31870310E-01, -3.34155166E-01, ] - [ -2.33156456E-01, 2.31401427E-01, -3.21185955E-01, ] force_length_stats: {min: 6.82845738E-03, max: 1.86038971E+00, mean: 2.99155662E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.39812435 2 2.00000 1.07515208 3 2.00000 1.37109838 4 2.00000 1.07487546 5 2.00000 0.99801187 6 2.00000 0.91273437 7 2.00000 1.04376336 8 2.00000 0.88430132 9 2.00000 1.06282895 10 2.00000 0.93358179 11 2.00000 1.00103210 12 2.00000 0.93920238 13 2.00000 1.32041304 14 2.00000 1.31463121 15 2.00000 1.32896356 16 2.00000 1.30704113 17 2.00000 1.23414408 18 2.00000 1.26353074 19 2.00000 1.27164751 20 2.00000 1.24681695 21 2.00000 1.27140968 22 2.00000 1.27408854 23 2.00000 1.27535094 24 2.00000 1.27875608 25 2.00000 1.23506229 26 2.00000 1.25205681 27 2.00000 1.24729445 28 2.00000 1.22477390 29 2.00000 0.98918164 30 2.00000 0.99019686 31 2.00000 0.98554206 32 2.00000 0.99356845 33 2.00000 0.94971005 34 2.00000 0.94611295 35 2.00000 0.93355697 36 2.00000 0.94460838 37 2.00000 1.29930844 38 2.00000 1.28118524 39 2.00000 1.27580021 40 2.00000 1.27805344 41 2.00000 1.25207159 42 2.00000 1.23892408 43 2.00000 1.23839059 44 2.00000 1.25045884 45 2.00000 0.96665051 46 2.00000 0.93276604 47 2.00000 0.96558255 48 2.00000 0.95545875 49 2.00000 0.98521974 50 2.00000 0.97493471 51 2.00000 0.97027849 52 2.00000 0.96754753 53 2.00000 1.22222679 54 2.00000 1.22753568 55 2.00000 1.20820916 56 2.00000 1.22923626 57 2.00000 1.22975780 58 2.00000 1.22688945 59 2.00000 1.22908834 60 2.00000 1.25464689 61 2.00000 0.95972236 62 2.00000 0.95891399 63 2.00000 0.94864112 64 2.00000 0.95793356 65 2.00000 0.99717872 66 2.00000 0.98067900 67 2.00000 0.98100058 68 2.00000 0.98382142 69 2.00000 1.21718055 70 2.00000 1.23634383 71 2.00000 1.22903341 72 2.00000 1.20499823 73 2.00000 1.26085113 74 2.00000 1.21687399 75 2.00000 1.22078672 76 2.00000 1.23384641 77 2.00000 0.98046981 78 2.00000 0.99282563 79 2.00000 1.00787596 80 2.00000 1.00383136 81 2.00000 0.97673104 82 2.00000 0.98241069 83 2.00000 1.00537059 84 2.00000 1.00123885 85 2.00000 0.97894446 86 2.00000 0.97234529 87 2.00000 1.01758459 88 2.00000 0.98179183 89 2.00000 0.95770270 90 2.00000 0.98427463 91 2.00000 0.99755371 92 2.00000 0.99428962 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 59.235E-03; max= 72.965E-03 0.0000 0.0000 0.0000 1 7.29646E-02 kpt; spin; max resid(k); each band: 6.32E-02 7.03E-02 6.31E-02 6.05E-02 6.61E-02 7.03E-02 6.97E-02 6.49E-02 5.31E-02 6.73E-02 6.23E-02 7.27E-02 7.22E-02 6.92E-02 6.94E-02 6.73E-02 6.64E-02 5.03E-02 6.40E-02 6.22E-02 6.56E-02 5.15E-02 6.37E-02 5.50E-02 6.54E-02 5.94E-02 6.35E-02 7.12E-02 6.40E-02 6.07E-02 6.15E-02 6.67E-02 6.83E-02 6.46E-02 6.94E-02 6.56E-02 6.40E-02 6.51E-02 6.99E-02 7.30E-02 5.98E-02 6.41E-02 5.83E-02 5.41E-02 6.04E-02 5.68E-02 6.67E-02 7.25E-02 6.11E-02 5.99E-02 6.22E-02 6.29E-02 5.63E-02 5.59E-02 5.79E-02 5.73E-02 6.09E-02 5.57E-02 5.38E-02 6.52E-02 5.75E-02 6.52E-02 5.91E-02 6.49E-02 6.09E-02 5.80E-02 6.64E-02 5.85E-02 6.17E-02 4.34E-02 5.85E-02 5.59E-02 5.73E-02 5.78E-02 5.89E-02 5.36E-02 5.79E-02 5.44E-02 6.23E-02 5.73E-02 6.21E-02 6.44E-02 6.03E-02 6.03E-02 6.93E-02 5.83E-02 5.61E-02 6.05E-02 5.74E-02 5.97E-02 5.38E-02 6.02E-02 7.04E-02 5.45E-02 5.76E-02 5.69E-02 5.88E-02 5.60E-02 5.47E-02 5.95E-02 5.85E-02 5.73E-02 5.95E-02 5.40E-02 6.26E-02 5.76E-02 5.11E-02 5.76E-02 5.88E-02 5.73E-02 5.64E-02 5.30E-02 5.15E-02 5.83E-02 5.87E-02 5.66E-02 5.70E-02 5.56E-02 5.54E-02 5.63E-02 5.22E-02 5.93E-02 5.57E-02 5.85E-02 5.44E-02 5.45E-02 6.12E-02 5.61E-02 5.39E-02 5.50E-02 5.85E-02 5.37E-02 5.20E-02 5.80E-02 5.17E-02 4.85E-02 5.35E-02 5.33E-02 5.60E-02 5.98E-02 4.73E-02 4.53E-02 5.50E-02 4.86E-02 5.26E-02 4.84E-02 5.16E-02 5.40E-02 5.30E-02 5.12E-02 4.98E-02 5.34E-02 reduced coordinates (array xred) for 92 atoms 0.000000000000 0.000000000000 0.666666666667 0.250000000000 0.250000000000 0.666666666667 0.500000000000 0.500000000000 0.666666666667 0.750000000000 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1.6092432E+00 -4.142E-04 4.575E-04 4.457E-02 h/b cartesian forces (eV/Angstrom) at end: 1 -34.70001865585954 -33.16704300723647 82.75060721657989 2 32.50359571348147 -33.81895732473408 80.23439510362687 3 32.08332053200017 34.14107371292145 80.91002110589221 4 -31.49786339620051 35.07471648306453 82.46449294765614 5 37.48623177724825 -2.90574842020998 19.16738826627323 6 -0.45953953897679 36.33706849245998 17.41324916227228 7 -36.21341085089232 3.58505136639625 17.92908407620759 8 -0.76600131897870 -36.52517781243012 17.50635340700922 9 -3.28731320706426 35.63831519149198 18.58949729391076 10 -36.74123932699146 0.25382742331910 18.13752142439260 11 2.78584583863365 -38.40641603220440 18.25472377262600 12 37.17623427721423 1.77034536555658 17.78865889490654 13 0.33973216124477 -0.04939526460393 6.51629588335263 14 0.05237585300609 0.66520456738014 2.48428926187052 15 0.25652947983482 -0.13837881881210 2.69193857500404 16 -0.22668684494495 -0.13301477004563 5.33998278524816 17 -0.68568955270872 -0.52004140151298 -5.63130890848228 18 0.03319539376360 0.39255627544415 -2.41845556600461 19 0.27245594069563 -0.57667488886552 -2.23342503874718 20 -0.08953036963660 -0.35022436595936 -5.75461249905501 21 -0.63671346515051 -1.19902356859254 -10.26417530307183 22 -1.25021433081689 -0.18033590115932 -10.04464882792510 23 -0.54119230444674 -1.19441665543306 -8.91848140280169 24 -0.52593623681229 0.07678605961444 -9.56860276152604 25 -0.37576927583585 0.34552044976075 -0.11658202171444 26 -0.90056629378753 -0.98163925436940 -0.57898187713585 27 -1.39526983624644 -0.49326797543741 -0.43198223057791 28 -0.22169629634056 0.26905853820812 0.04186760776377 29 0.18701158692400 0.36853099903466 1.49375261975923 30 -0.16867246311316 0.38320370082647 4.15670430430835 31 0.04455184026134 -0.48178651914581 4.18755405546112 32 0.08690946782008 -0.32591407596272 2.41861999924021 33 -0.06496699055954 -0.19584734101788 -2.13445817860596 34 -0.26401789210713 0.03421676151658 -1.95889401837135 35 -0.19406661453779 -0.23637709741124 -2.74741735216732 36 0.47150678458009 0.49813526260401 -2.12240953602710 37 0.54874603286513 0.71493624993353 -8.93491843316934 38 0.46528057861001 0.93405800061172 -9.18359264169154 39 0.85622308941443 0.40788741382927 -9.02022336017229 40 1.06534697486566 0.26858707910300 -9.58315145901381 41 0.33350849062366 0.44738533673207 -0.60807696256044 42 1.69949117622504 0.07685020366329 -0.56943744426892 43 1.46208201351993 0.94016342626096 0.11938492911315 44 -0.03582793282812 0.28080592392919 -1.15042288879182 45 0.31433283476395 -0.17879427837683 -7.86787019492472 46 0.16102931441178 -0.76881080732491 -8.13816009165204 47 -0.27992521610413 0.13424975109468 -7.91334124895186 48 0.42468796836377 -0.13134885588360 -7.83924701781391 49 1.89476006807113 -0.53272769330586 2.19208893252274 50 -1.74520140500135 0.55106067723689 1.98172712376185 51 -1.26200787282223 0.99521155662607 1.81445217962386 52 1.64501227931057 -0.67073096479205 2.75732745762743 53 1.23898904250223 -1.35241626482767 -4.13754809105542 54 0.77570207289017 -0.16044694889472 -4.42740291097350 55 0.31630454052236 -0.32587897431450 -5.15686624106561 56 0.74312949409087 -0.64146788966506 -4.67078703038701 57 -3.11963044478512 3.45962686099825 -0.58566125799067 58 2.82256063439307 -4.77389378446016 -4.26964257622404 59 5.10625321212109 -2.95790981437147 -4.53192622918299 60 -2.25681683582394 2.10238231987833 -8.83839031353546 61 -0.37748744459720 0.24165355959625 -7.21027796011445 62 -0.16527722485446 0.36244631262558 -7.71659301689580 63 0.19660912627575 -0.00300769308548 -7.67301047309263 64 -0.19959623624106 0.09363575476499 -8.26701833104985 65 -0.77775833107515 1.39207658092130 0.73553349220484 66 0.50920619600881 -1.82298660091613 2.01632464672626 67 1.00351601733501 -1.76059848080501 1.34642023250093 68 -0.44481345706377 1.67196869196166 2.03175480479128 69 -1.45252824834147 0.83447249031248 -4.13168049131591 70 -0.69811851343834 0.30207770762468 -4.34729639671922 71 -0.48904986159225 0.24261880359347 -5.15932264856827 72 -0.78444650722910 1.02393063472663 -4.29130826275020 73 2.49567728057798 -2.80076064390656 -9.35720789959176 74 -1.59014694762003 5.39707838548189 -3.33685688424712 75 -4.92696006093299 1.06418720558121 -4.10595139751408 76 1.54018005420266 -2.01391531424905 -1.58625423691799 77 12.08967798720246 -11.90284998248938 -17.92931162069767 78 -11.61560221204967 11.48129720601570 -17.88755433130551 79 12.41394697258336 -12.17998544748598 -16.53640207743036 80 -11.94167095393070 11.65872686889254 -16.43586571978471 81 12.92288507688390 -13.12938769698254 -17.32836338305099 82 -12.96792039171307 12.81644100407577 -17.92870280246789 83 13.12344487602820 -12.90222291945757 -17.32654140103088 84 -12.87621319213538 12.93114034886043 -17.60133377835983 85 12.71513246744871 -12.89983677662388 -17.19316158524190 86 -12.66368532284295 13.03930029869437 -16.88967682764992 87 12.84752939915756 -12.81807259085341 -17.78842708494564 88 -13.40403974591175 12.87207403991962 -17.05409227660846 89 11.45073888001270 -11.67345136035318 -17.02689068311651 90 -11.42375601454714 11.73335186296309 -17.31281553285675 91 11.73276062934726 -11.92324974093371 -17.18294807884126 92 -11.98938599184780 11.89913881339452 -16.51604446442925 frms,max,avg= 1.4847475E+01 8.2750607E+01 -2.130E-02 2.353E-02 2.292E+00 e/A length scales= 20.000000000000 20.000000000000 30.000000000000 bohr = 10.583544171800 10.583544171800 15.875316257700 angstroms prteigrs : about to open file t43o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 Total charge density [el/Bohr^3] ) Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667 )Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667 ) Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148 )Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148 Integrated= 3.0400E+02 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 8.51351268206372E+01 hartree : 4.57750558335289E+01 xc : -1.41826419022757E+02 Ewald energy : -1.37410811350278E+02 psp_core : 2.48171596261338E+00 local_psp : -2.04763023153258E+02 non_local_psp : 6.28497229639257E+01 total_energy : -2.87758631945586E+02 total_energy_eV : -7.83031059289981E+03 band_energy : 9.33155127242908E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 19.313792540767 19.313792540767 -144.939929778389 2 -19.313792540767 19.313792540767 -144.939929778389 3 -19.313792540767 -19.313792540767 -144.939929778389 4 19.313792540767 -19.313792540767 -144.939929778389 5 -18.696870057806 1.368147261869 -26.038355555747 6 -0.086875073809 -17.814570393765 -26.038355555747 7 17.346914423456 -1.908820296396 -26.038355555747 8 1.310801367364 18.229214087498 -26.038355555747 9 1.908820296396 -17.346914423456 -26.038355555747 10 17.814570393765 0.086875073809 -26.038355555747 11 -1.368147261869 18.696870057806 -26.038355555747 12 -18.229214087498 -1.310801367364 -26.038355555747 13 0.171511103309 0.171511103309 87.672512890218 14 -0.155365426344 0.155365426344 90.710856635060 15 0.155365426344 -0.155365426344 89.868057748264 16 -0.171511103309 -0.171511103309 87.672512890218 17 0.171511103309 0.171511103309 -4.732182964488 18 -0.155365426344 0.155365426344 -7.770526709330 19 0.155365426344 -0.155365426344 -6.927727822534 20 -0.171511103309 -0.171511103309 -4.732182964488 21 -0.002440787648 0.119595971323 68.149120803136 22 -0.000412208227 0.119595971323 69.155357593121 23 0.000412208227 -0.119595971323 68.926205020155 24 0.002440787648 -0.119595971323 68.390926620246 25 -0.082589034222 0.476391031473 -26.489639958054 26 -0.012330812856 0.476391031473 -35.687408098643 27 0.012330812856 -0.476391031473 -34.470838754029 28 0.082589034222 -0.476391031473 -28.127915987251 29 -0.171511103309 0.171511103309 87.251113446820 30 0.155365426344 0.155365426344 90.289457191662 31 -0.155365426344 -0.155365426344 90.289457191662 32 0.171511103309 -0.171511103309 88.093912333616 33 -0.171511103309 0.171511103309 -4.310783521090 34 0.155365426344 0.155365426344 -7.349127265932 35 -0.155365426344 -0.155365426344 -7.349127265932 36 0.171511103309 -0.171511103309 -5.153582407886 37 -0.119595971323 0.002440787648 68.149120803136 38 0.119595971323 -0.000412208227 68.926205020155 39 -0.119595971323 0.000412208227 69.155357593121 40 0.119595971323 -0.002440787648 68.390926620246 41 -0.476391031473 0.082589034222 -26.489639958054 42 0.476391031473 -0.012330812856 -34.470838754029 43 -0.476391031473 0.012330812856 -35.687408098643 44 0.476391031473 -0.082589034222 -28.127915987251 45 -0.198614124249 0.197658974498 44.286043703966 46 0.197658974498 -0.070259216757 44.286043703966 47 0.071214366509 -0.198614124249 44.286043703966 48 -0.070259216757 0.071214366509 44.286043703966 49 -6.382145312616 5.807397163362 -55.726565559464 50 5.807397163362 -4.485709930624 -58.421816944940 51 5.060458079879 -6.382145312616 -53.031314173989 52 -4.485709930624 5.060458079879 -55.726565559464 53 -0.344614358466 0.344614358466 19.104569775631 54 0.347467354341 -0.105422415821 19.110896397703 55 0.105422415821 -0.347467354341 19.110896397703 56 -0.108275411696 0.108275411696 19.117223019775 57 -18.426218260858 18.426218260858 -82.249492261923 58 22.030607680356 -14.661097654976 -77.769137613501 59 14.661097654976 -22.030607680356 -77.769137613501 60 -18.265487074474 18.265487074474 -73.288782965080 61 0.198614124249 -0.071214366509 44.286043703966 62 -0.197658974498 0.198614124249 44.286043703966 63 -0.071214366509 0.070259216757 44.286043703966 64 0.070259216757 -0.197658974498 44.286043703966 65 6.382145312616 -5.060458079879 -53.031314173989 66 -5.807397163362 6.382145312616 -55.726565559464 67 -5.060458079879 4.485709930624 -55.726565559464 68 4.485709930624 -5.807397163362 -58.421816944940 69 0.227459174791 -0.227459174791 19.346375592742 70 -0.227459174791 0.225430595370 19.110896397703 71 -0.225430595370 0.227459174791 19.110896397703 72 0.225430595370 -0.225430595370 18.875417202665 73 19.943436972787 -19.943436972787 -71.023950727957 74 -19.943436972787 16.748268362546 -77.769137613501 75 -16.748268362546 19.943436972787 -77.769137613501 76 16.748268362546 -16.748268362546 -84.514324499046 77 -4.497632484504 4.721525332044 23.851585222966 78 4.632374084750 -4.586783731798 23.851585222966 79 -4.623161963736 4.623161963736 23.546997912881 80 4.511795018884 -4.511795018884 23.849154771316 81 -5.423423003965 5.423423003965 24.426650758971 82 5.310154219138 -5.310154219138 24.645752659620 83 -5.323746289337 5.344176442910 24.353716557873 84 5.440410703802 -5.227512028445 24.353716557873 85 -5.244499728283 5.244499728283 24.280782356775 86 5.357768513109 -5.357768513109 24.061680456125 87 -5.344176442910 5.323746289337 24.353716557873 88 5.227512028445 -5.440410703802 24.353716557873 89 -4.721525332045 4.497632484504 23.851585222966 90 4.586783731798 -4.632374084750 23.851585222966 91 -4.595995852812 4.595995852812 24.156172533050 92 4.707362797664 -4.707362797664 23.854015674615 nonlocal contribution to red. grads 1 0.380478032070 0.514688731398 -0.629728297823 2 -0.452578298510 0.439554128634 -0.562663833410 3 -0.499286288755 -0.381760620248 -0.818519436339 4 0.453433769610 -0.425937056044 -0.376529827031 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 -0.122749244757 0.137307572818 0.880912249720 14 -0.686937602209 0.472649114002 0.020882028517 15 0.094702220568 -0.057133046733 0.832451339948 16 -0.360296293092 -0.037089210902 -0.041925847910 17 -0.051631754629 -0.225065336615 0.348483183406 18 0.080119612346 0.092991368931 -0.130853974548 19 0.390523538430 -0.320971116710 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-2.298816516841 60 -0.176042475358 0.095953753200 -0.696181801470 61 0.115224368050 -0.404251711347 -0.345048122702 62 0.033984269310 -0.256621273529 -0.575807772461 63 -0.176195384058 0.077895049356 -0.034326002073 64 0.093216480599 0.107643148271 0.193597707695 65 0.058815159073 0.104941314534 0.367627480020 66 -0.070017919398 -0.153217268889 -0.061162014786 67 0.101173006405 -0.380503346798 -0.209600488506 68 0.133868480773 0.064632355393 -0.182998326489 69 0.278103949311 0.061535931658 0.220262960987 70 -0.200094716477 -0.053825617865 0.010431605157 71 0.015645295063 -0.354708094465 0.165525680610 72 -0.103204682501 -0.017966327665 -0.277688206071 73 -0.052816836561 -0.020249826498 -0.249590822191 74 0.226061599072 0.035993407642 -1.646889326442 75 -0.322149801716 0.064827323071 -1.435199253499 76 0.031612512148 0.569676550061 -1.533650529810 77 0.000000000000 0.000000000000 0.000000000000 78 0.000000000000 0.000000000000 0.000000000000 79 0.000000000000 0.000000000000 0.000000000000 80 0.000000000000 0.000000000000 0.000000000000 81 0.000000000000 0.000000000000 0.000000000000 82 0.000000000000 0.000000000000 0.000000000000 83 0.000000000000 0.000000000000 0.000000000000 84 0.000000000000 0.000000000000 0.000000000000 85 0.000000000000 0.000000000000 0.000000000000 86 0.000000000000 0.000000000000 0.000000000000 87 0.000000000000 0.000000000000 0.000000000000 88 0.000000000000 0.000000000000 0.000000000000 89 0.000000000000 0.000000000000 0.000000000000 90 0.000000000000 0.000000000000 0.000000000000 91 0.000000000000 0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -4.848563695834 -5.865320941262 71.301601620138 2 6.086494939880 -5.359063679532 77.002878889686 3 6.497922297211 5.191455230795 74.604689881332 4 -6.551524970898 4.504082394536 74.716500432913 5 2.818548331131 -0.075294983437 12.463640612254 6 0.417187143847 2.156876599425 13.490474924058 7 -1.942904260631 0.297509885526 13.175893328173 8 -1.061749653866 -2.534324671836 13.441446548689 9 -0.411197162206 2.131347547589 12.711926366645 10 -1.940862817372 -0.337765357398 13.014376717883 11 0.123903783639 -2.424041242566 13.027460137610 12 2.119117762275 0.664634582665 13.153125495329 13 -0.672144248520 0.137976093896 -49.521252984279 14 1.227491041553 -0.894143106220 -50.171431223033 15 -0.308083810334 -0.076264324796 -51.710332340446 16 0.567811926108 0.109312961425 -49.833275304095 17 0.477458519610 0.360667717100 6.676851473983 18 -0.047883046578 -0.566548887057 7.597568250119 19 -0.767407783505 0.802276774694 7.156673946765 20 0.151831732558 0.507202174948 7.602140428134 21 -0.434825431301 0.324708897248 -33.294728127888 22 0.556484945934 -0.453706794957 -33.373714138939 23 -0.290509196745 0.005754341651 -35.451420512596 24 -0.205802000952 -0.738544080230 -34.309760203612 25 -0.023835733949 -1.971911718356 19.200784869266 26 0.117095830719 0.284358917569 21.565054837258 27 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35.811535975223 67 1.269203359777 -0.036099838099 36.212557363220 68 -1.427304247963 0.539754785563 36.459094744046 69 0.180773779653 -0.096265121581 -6.380254485399 70 0.096166733640 0.498755027489 -5.517924233420 71 -0.241658857300 0.870209135226 -4.604200120159 72 -0.066838981893 -0.012284956875 -5.527582596547 73 -4.236051886632 4.733941134460 46.955896149251 74 4.556828907544 -3.057059066052 49.722983828214 75 4.054680727809 -4.538226401601 49.422211896356 76 -3.490653219009 2.497198896955 52.432575964395 77 -0.264389184339 -0.030405494227 -13.725167535144 78 -0.046472564405 0.049591939821 -13.735835340791 79 -0.271458679920 0.173593531256 -14.120696746075 80 0.208086634152 -0.077793832372 -14.473543727819 81 0.291324737497 -0.196649498472 -14.637885397776 82 -0.131313578141 0.196285887192 -14.427142983406 83 0.091780675184 -0.208289664728 -14.328840247920 84 -0.306375526621 0.067993294866 -14.146847880337 85 0.199876840196 -0.123383896310 -14.571997610951 86 -0.312065665226 0.155562583431 -14.563730751318 87 0.227521194420 -0.229351275405 -14.016678117474 88 0.138349803618 0.292399754237 -14.527415434176 89 0.220218625058 0.086714712577 -14.329611350761 90 -0.083345862989 -0.003455680752 -14.112469247656 91 -0.024157243024 0.104092296117 -14.282490508477 92 0.029104306334 0.006042228890 -14.434138872871 core charge xc contribution to reduced grads 1 -0.000019565006 -0.000035771710 0.000193471406 2 0.010677429050 -0.012755192174 0.000065635491 3 0.000036785501 0.000027418911 0.000219903398 4 -0.010346531371 0.015068803252 0.000048706655 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 0.001039336017 -0.009747953314 -1.791930063880 14 0.049233654102 -0.039519298971 0.003099462900 15 -0.010201327158 0.005898585150 -0.060536800722 16 0.031998091645 0.004197677363 -1.729837284056 17 0.015036926479 0.026840735648 1.662070662815 18 -0.004957087758 -0.012698858760 -0.028777147271 19 -0.032099650006 0.029333646776 -0.050955856775 20 0.000433645498 0.010160640564 1.695779394394 21 0.313524582683 0.328024957555 0.602148979460 22 0.331602011145 0.334413761980 0.638181581322 23 0.322380658054 0.320794981656 0.526129162426 24 0.317409464817 0.299520632950 0.573761883155 25 0.318684404807 0.253236263251 0.389545153695 26 0.320664013434 0.338173021045 0.374043420662 27 0.358330947378 0.336295828507 0.379293453546 28 0.295499491339 0.271697070826 0.372392471963 29 0.000792611179 -0.004379537446 -0.025410965349 30 0.034256344934 -0.008921922598 -0.021316447998 31 -0.004375045884 -0.017760891032 0.008849185571 32 0.004615828810 -0.006385414405 -0.018141730611 33 -0.003968596379 0.004712383536 -0.063630599654 34 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0.262986716227 -0.270700777079 -0.379954928580 75 0.298876397790 -0.283691407948 -0.404136245287 76 0.323444907495 -0.361154259803 -0.398055546646 77 0.000000000000 0.000000000000 0.000000000000 78 0.000000000000 0.000000000000 0.000000000000 79 0.000000000000 0.000000000000 0.000000000000 80 0.000000000000 0.000000000000 0.000000000000 81 0.000000000000 0.000000000000 0.000000000000 82 0.000000000000 0.000000000000 0.000000000000 83 0.000000000000 0.000000000000 0.000000000000 84 0.000000000000 0.000000000000 0.000000000000 85 0.000000000000 0.000000000000 0.000000000000 86 0.000000000000 0.000000000000 0.000000000000 87 0.000000000000 0.000000000000 0.000000000000 88 0.000000000000 0.000000000000 0.000000000000 89 0.000000000000 0.000000000000 0.000000000000 90 0.000000000000 0.000000000000 0.000000000000 91 0.000000000000 0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -1.341244670950 -1.072347538961 24.653468240243 2 1.035594445268 -1.237196455825 20.353230512395 3 0.844976755921 1.216155918740 22.612955806576 4 -0.946352377303 1.569534553296 21.152436835340 5 1.306780654947 -0.171845939670 1.055225578081 6 -0.143296615407 1.515673145649 1.051768584362 7 -1.310951623823 0.207797357112 1.065408396557 8 0.057158406216 -1.498005795763 1.046479276449 9 -0.210778737450 1.345318014456 1.144085556370 10 -1.575356428214 0.143017169686 1.105321164890 11 0.169004882308 -1.344259960254 1.023861055689 12 1.659125094839 -0.051537949366 1.170101286031 13 0.498491285214 -0.426985071877 -42.378993541855 14 -0.446509616808 0.037774502595 -43.349856809487 15 -0.023273584616 0.327535052828 -41.837233949751 16 0.028447546873 0.137674232546 -40.519956416928 17 -0.337400981528 -0.140840256284 -2.006974157553 18 0.123458010168 0.169060899279 0.406436125684 19 0.155932985976 -0.140132993803 -0.230158704285 20 -0.004920102202 -0.162585373297 -2.372098243308 21 0.304197980572 -0.239291266533 -30.383665071493 22 -0.290017523753 0.331706185196 -30.726546250266 23 0.261824559027 0.224523207527 -30.631069910860 24 0.051631682193 0.342335911482 -30.526016818358 25 0.180398475158 0.451338534909 5.741242109087 26 -0.195305093925 -0.596289653075 12.310166357030 27 -0.396210440319 -0.082750445977 11.688905687114 28 0.240356417654 0.892693203862 6.565061705849 29 0.270747323578 -0.454425568864 -40.672384459409 30 -0.326629680895 0.109632527432 -43.769854995605 31 -0.097161153461 0.329614205196 -43.206706276040 32 -0.052989662443 -0.107971822529 -41.167558791102 33 -0.026744815530 -0.094739270143 -1.793206646276 34 -0.041787466160 -0.213425444734 -0.076214681334 35 -0.157710906750 0.002449865329 -0.807132485136 36 0.219404790287 0.432887274579 -1.699106167829 37 -0.146995663609 0.033539625964 -30.584931589925 38 -0.204872837498 0.189478660171 -30.425996794845 39 -0.257735118014 -0.303003454321 -30.866845036991 40 0.220642384407 -0.468784276272 -30.175995711112 41 -0.245163079959 -0.549334250889 5.655243840489 42 0.438238823593 -0.189057962100 11.322578540941 43 0.625604350823 0.410558089657 12.588246881668 44 -0.701400949608 -0.213281671577 6.421885922921 45 0.311670642885 -0.412004067657 -22.695042833370 46 -0.267876660746 -0.202166248364 -21.497696811172 47 -0.374217637480 0.410423937403 -22.960010248480 48 0.421671271038 -0.055998501222 -22.430736302887 49 4.642637844588 -3.529286049507 17.681964873351 50 -4.245398939444 3.037323156229 19.374935766243 51 -4.019266975385 3.981710049502 16.327340388165 52 3.598066736282 -3.174475295005 17.334179254307 53 0.325876508297 -0.326930995078 -11.511466256586 54 -0.267487758949 0.380641592645 -11.404422882285 55 -0.580839380322 0.401970335333 -12.584626223957 56 0.240209407905 0.015890029930 -12.192955232346 57 15.965810603948 -15.818202218257 31.514119186738 58 -17.660324063704 13.279764022658 31.658672432227 59 -14.136575161900 17.772184360576 31.418540822525 60 15.752244536682 -14.841349262593 30.614203858713 61 -0.112878992007 0.487573010209 -21.713311090820 62 0.073935002935 -0.199644288191 -22.333735210447 63 0.263720501899 -0.304358076985 -22.436090614122 64 -0.269638126499 0.276681909628 -23.018390825241 65 -3.964246088393 3.818443703913 16.066652799351 66 3.559843949107 -4.896801406556 17.474628268251 67 3.309133917408 -3.430787958919 17.623255250632 68 -2.993914719252 4.558804382930 19.575224638395 69 -0.419591383771 0.254049971060 -11.684645710729 70 0.276887167974 -0.484680458470 -12.024326713212 71 0.335555006938 -0.554359507142 -12.624322566992 72 -0.072341260910 0.171918754133 -11.512841758785 73 -16.930157861884 16.614644441414 28.973433307096 74 15.524311511700 -15.564781342409 30.682646492489 75 14.641426581573 -15.609399401237 31.244604916136 76 -14.203424264916 14.816685632646 33.601788939356 77 0.068168194015 -0.070797834242 -1.003426617376 78 -0.059868149855 0.062527816056 -1.017120313466 79 0.074646602966 -0.068644947825 -1.115943501244 80 -0.067027722795 0.045915717840 -1.123907009122 81 0.114178802080 -0.129404243075 -1.016371797155 82 -0.126839195439 0.119916052454 -1.095973794686 83 0.136040800819 -0.126870554683 -1.253545703273 84 -0.117702156375 0.120955507865 -1.275222229599 85 0.107506330677 -0.113027670355 -1.015268879069 86 -0.112030014592 0.121575177646 -0.981489019478 87 0.128044478872 -0.118108060081 -1.296240417260 88 -0.144236949745 0.132420862334 -1.213919287745 89 0.055961000041 -0.053247059721 -0.925461640740 90 -0.052020795524 0.063132128035 -0.975793138441 91 0.065118383112 -0.071831901888 -1.186124790611 92 -0.065054977156 0.064142068370 -1.121395913427 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 -Cartesian components of stress tensor (GPa) [Pressure= 4.8719E+01 GPa] - sigma(1 1)= -1.07698814E+02 sigma(3 2)= 4.81787507E-01 - sigma(2 2)= -1.07728316E+02 sigma(3 1)= 1.74145675E-02 - sigma(3 3)= 6.92687230E+01 sigma(2 1)= -4.50784509E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 92, nkpt: 1, mband: 152, nsppol: 1, nspinor: 1, nspden: 1, mpw: 203, } cutoff_energies: {ecut: 0.8, pawecutdg: -1.0, } electrons: {nelect: 3.04000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000 R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000 R(3)= 0.0000000 0.0000000 30.0000000 G(3)= 0.0000000 0.0000000 0.0333333 Unit cell volume ucvol= 1.2000000E+04 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= 18 18 27 ecut(hartree)= 0.800 => boxcut(ratio)= 2.15249 -------------------------------------------------------------------------------- P newkpt: treating 152 bands with npw= 203 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 405.000 405.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -287.75863194559 -2.878E+02 7.296E-02 1.037E+04 prteigrs : about to open file t43o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 7.296E-02 exceeds tolwfr= 1.000E-16 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 20.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 20.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 30.0000000, ] lattice_lengths: [ 20.00000, 20.00000, 30.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.2000000E+04 convergence: {deltae: -2.878E+02, res2: 1.037E+04, residm: 7.296E-02, diffor: null, } etotal : -2.87758632E+02 entropy : 0.00000000E+00 fermie : 4.29682622E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.66060891E-03, -1.53218566E-04, 5.91909218E-07, ] - [ -1.53218566E-04, -3.66161166E-03, 1.63756273E-05, ] - [ 5.91909218E-07, 1.63756273E-05, 2.35439644E-03, ] pressure_GPa: 4.8719E+01 xred : - [ 0.0000E+00, 0.0000E+00, 6.6667E-01, O] - [ 2.5000E-01, 2.5000E-01, 6.6667E-01, O] - [ 5.0000E-01, 5.0000E-01, 6.6667E-01, O] - [ 7.5000E-01, 7.5000E-01, 6.6667E-01, O] - [ 1.2500E-01, 0.0000E+00, 6.6667E-01, H] - [ 2.5000E-01, 3.7500E-01, 6.6667E-01, H] - [ 3.7500E-01, 5.0000E-01, 6.6667E-01, H] - [ 7.5000E-01, 6.2500E-01, 6.6667E-01, H] - [ 0.0000E+00, 1.2500E-01, 6.6667E-01, H] - [ 1.2500E-01, 2.5000E-01, 6.6667E-01, H] - [ 5.0000E-01, 3.7500E-01, 6.6667E-01, H] - [ 8.7500E-01, 7.5000E-01, 6.6667E-01, H] - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Si] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Si] - [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Si] - [ 0.0000E+00, 0.0000E+00, 3.3333E-01, Si] - [ 5.0000E-01, 0.0000E+00, 3.3333E-01, Si] - [ 0.0000E+00, 5.0000E-01, 3.3333E-01, Si] - [ 5.0000E-01, 5.0000E-01, 3.3333E-01, Si] - [ 1.2500E-01, 1.2500E-01, 8.3333E-02, Si] - [ 6.2500E-01, 1.2500E-01, 8.3333E-02, Si] - [ 1.2500E-01, 6.2500E-01, 8.3333E-02, Si] - [ 6.2500E-01, 6.2500E-01, 8.3333E-02, Si] - [ 1.2500E-01, 1.2500E-01, 4.1667E-01, Si] - [ 6.2500E-01, 1.2500E-01, 4.1667E-01, Si] - [ 1.2500E-01, 6.2500E-01, 4.1667E-01, Si] - [ 6.2500E-01, 6.2500E-01, 4.1667E-01, Si] - [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Si] - [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Si] - [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Si] - [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 3.3333E-01, Si] - [ 7.5000E-01, 2.5000E-01, 3.3333E-01, Si] - [ 2.5000E-01, 7.5000E-01, 3.3333E-01, Si] - [ 7.5000E-01, 7.5000E-01, 3.3333E-01, Si] - [ 3.7500E-01, 3.7500E-01, 8.3333E-02, Si] - [ 8.7500E-01, 3.7500E-01, 8.3333E-02, Si] - [ 3.7500E-01, 8.7500E-01, 8.3333E-02, Si] - [ 8.7500E-01, 8.7500E-01, 8.3333E-02, Si] - [ 3.7500E-01, 3.7500E-01, 4.1667E-01, Si] - [ 8.7500E-01, 3.7500E-01, 4.1667E-01, Si] - [ 3.7500E-01, 8.7500E-01, 4.1667E-01, Si] - [ 8.7500E-01, 8.7500E-01, 4.1667E-01, Si] - [ 2.5000E-01, 0.0000E+00, 1.6667E-01, Si] - [ 7.5000E-01, 0.0000E+00, 1.6667E-01, Si] - [ 2.5000E-01, 5.0000E-01, 1.6667E-01, Si] - [ 7.5000E-01, 5.0000E-01, 1.6667E-01, Si] - [ 2.5000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 7.5000E-01, 0.0000E+00, 5.0000E-01, Si] - [ 2.5000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 7.5000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 3.7500E-01, 1.2500E-01, 2.5000E-01, Si] - [ 8.7500E-01, 1.2500E-01, 2.5000E-01, Si] - [ 3.7500E-01, 6.2500E-01, 2.5000E-01, Si] - [ 8.7500E-01, 6.2500E-01, 2.5000E-01, Si] - [ 3.7500E-01, 1.2500E-01, 5.8333E-01, Si] - [ 8.7500E-01, 1.2500E-01, 5.8333E-01, Si] - [ 3.7500E-01, 6.2500E-01, 5.8333E-01, Si] - [ 8.7500E-01, 6.2500E-01, 5.8333E-01, Si] - [ 0.0000E+00, 2.5000E-01, 1.6667E-01, Si] - [ 5.0000E-01, 2.5000E-01, 1.6667E-01, Si] - [ 0.0000E+00, 7.5000E-01, 1.6667E-01, Si] - [ 5.0000E-01, 7.5000E-01, 1.6667E-01, Si] - [ 0.0000E+00, 2.5000E-01, 5.0000E-01, Si] - [ 5.0000E-01, 2.5000E-01, 5.0000E-01, Si] - [ 0.0000E+00, 7.5000E-01, 5.0000E-01, Si] - [ 5.0000E-01, 7.5000E-01, 5.0000E-01, Si] - [ 1.2500E-01, 3.7500E-01, 2.5000E-01, Si] - [ 6.2500E-01, 3.7500E-01, 2.5000E-01, Si] - [ 1.2500E-01, 8.7500E-01, 2.5000E-01, Si] - [ 6.2500E-01, 8.7500E-01, 2.5000E-01, Si] - [ 1.2500E-01, 3.7500E-01, 5.8333E-01, Si] - [ 6.2500E-01, 3.7500E-01, 5.8333E-01, Si] - [ 1.2500E-01, 8.7500E-01, 5.8333E-01, Si] - [ 6.2500E-01, 8.7500E-01, 5.8333E-01, Si] - [ -1.0000E-01, 1.0000E-01, -6.6667E-02, H] - [ 1.0000E-01, -1.0000E-01, -6.6667E-02, H] - [ 1.5000E-01, 3.5000E-01, -6.6667E-02, H] - [ 3.5000E-01, 1.5000E-01, -6.6667E-02, H] - [ 4.0000E-01, 1.0000E-01, -6.6667E-02, H] - [ 6.0000E-01, -1.0000E-01, -6.6667E-02, H] - [ 6.5000E-01, 3.5000E-01, -6.6667E-02, H] - [ 8.5000E-01, 1.5000E-01, -6.6667E-02, H] - [ -1.0000E-01, 6.0000E-01, -6.6667E-02, H] - [ 1.0000E-01, 4.0000E-01, -6.6667E-02, H] - [ 1.5000E-01, 8.5000E-01, -6.6667E-02, H] - [ 3.5000E-01, 6.5000E-01, -6.6667E-02, H] - [ 4.0000E-01, 6.0000E-01, -6.6667E-02, H] - [ 6.0000E-01, 4.0000E-01, -6.6667E-02, H] - [ 6.5000E-01, 8.5000E-01, -6.6667E-02, H] - [ 8.5000E-01, 6.5000E-01, -6.6667E-02, H] cartesian_forces: # hartree/bohr - [ -6.74807981E-01, -6.44996349E-01, 1.60924323E+00, ] - [ 6.32094352E-01, -6.57674065E-01, 1.56031069E+00, ] - [ 6.23921300E-01, 6.63938232E-01, 1.57344953E+00, ] - [ -6.12535971E-01, 6.82094694E-01, 1.60367920E+00, ] - [ 7.28991204E-01, -5.65078147E-02, 3.72746387E-01, ] - [ -8.93662196E-03, 7.06643535E-01, 3.38633810E-01, ] - [ -7.04238776E-01, 6.97181549E-02, 3.48665203E-01, ] - [ -1.48963552E-02, -7.10301679E-01, 3.40444399E-01, ] - [ -6.39280691E-02, 6.93054945E-01, 3.61508196E-01, ] - [ -7.14503407E-01, 4.93615790E-03, 3.52718664E-01, ] - [ 5.41760806E-02, -7.46885941E-01, 3.54997887E-01, ] - [ 7.22962712E-01, 3.44277389E-02, 3.45934367E-01, ] - [ 6.60673921E-03, -9.60585040E-04, 1.26721790E-01, ] - [ 1.01854826E-03, 1.29361703E-02, 4.83117383E-02, ] - [ 4.98870453E-03, -2.69103980E-03, 5.23498749E-02, ] - [ -4.40835764E-03, -2.58672565E-03, 1.03846140E-01, ] - [ -1.33345399E-02, -1.01131960E-02, -1.09511532E-01, ] - [ 6.45547683E-04, 7.63400477E-03, -4.70314767E-02, ] - [ 5.29842491E-03, -1.12145420E-02, -4.34332055E-02, ] - [ -1.74108863E-03, -6.81078012E-03, -1.11909405E-01, ] - [ -1.23821065E-02, -2.33172979E-02, -1.99606446E-01, ] - [ -2.43127999E-02, -3.50697522E-03, -1.95337336E-01, ] - [ -1.05245156E-02, -2.32277077E-02, -1.73436864E-01, ] - [ -1.02278323E-02, 1.49325124E-03, -1.86079713E-01, ] - [ -7.30754957E-03, 6.71930351E-03, -2.26715955E-03, ] - [ -1.75132276E-02, -1.90898457E-02, -1.12594058E-02, ] - [ -2.71336806E-02, -9.59253567E-03, -8.40071759E-03, ] - [ -4.31130691E-03, 5.23235595E-03, 8.14195409E-04, ] - [ 3.63679665E-03, 7.16678749E-03, 2.90488659E-02, ] - [ -3.28015744E-03, 7.45212613E-03, 8.08350355E-02, ] - [ 8.66395424E-04, -9.36925688E-03, 8.14349677E-02, ] - [ 1.69012020E-03, -6.33802021E-03, 4.70346744E-02, ] - [ -1.26340692E-03, -3.80862472E-03, -4.15086063E-02, ] - [ -5.13433098E-03, 6.65410125E-04, -3.80944267E-02, ] - [ -3.77399510E-03, -4.59680306E-03, -5.34287654E-02, ] - [ 9.16934785E-03, 9.68718934E-03, -4.12742975E-02, ] - [ 1.06714122E-02, 1.39032976E-02, -1.73756514E-01, ] - [ 9.04826741E-03, 1.81645376E-02, -1.78592458E-01, ] - [ 1.66508894E-02, 7.93214796E-03, -1.75415431E-01, ] - [ 2.07177019E-02, 5.22318753E-03, -1.86362640E-01, ] - [ 6.48570808E-03, 8.70026033E-03, -1.18252152E-02, ] - [ 3.30498442E-02, 1.49449864E-03, -1.10737961E-02, ] - [ 2.84329707E-02, 1.82832692E-02, 2.32166743E-03, ] - [ -6.96742422E-04, 5.46080625E-03, -2.23721651E-02, ] - [ 6.11280091E-03, -3.47699542E-03, -1.53005728E-01, ] - [ 3.13152185E-03, -1.49509911E-02, -1.58262030E-01, ] - [ -5.44367921E-03, 2.61074221E-03, -1.53889999E-01, ] - [ 8.25886676E-03, -2.55432878E-03, -1.52449095E-01, ] - [ 3.68472199E-02, -1.03599051E-02, 4.26293462E-02, ] - [ -3.39387667E-02, 1.07164249E-02, 3.85384600E-02, ] - [ -2.45421478E-02, 1.93537850E-02, 3.52854799E-02, ] - [ 3.19903982E-02, -1.30436416E-02, 5.36214863E-02, ] - [ 2.40945027E-02, -2.63003112E-02, -8.04625064E-02, ] - [ 1.50850049E-02, -3.12019664E-03, -8.60992857E-02, ] - [ 6.15114449E-03, -6.33733760E-03, -1.00285090E-01, ] - [ 1.44515690E-02, -1.24745654E-02, -9.08323537E-02, ] - [ -6.06671582E-02, 6.72790364E-02, -1.13892991E-02, ] - [ 5.48900697E-02, -9.28374610E-02, -8.30313354E-02, ] - [ 9.93008233E-02, -5.75221924E-02, -8.81319408E-02, ] - [ -4.38881036E-02, 4.08848302E-02, -1.71879341E-01, ] - [ -7.34096264E-03, 4.69941392E-03, -1.40217594E-01, ] - [ -3.21413056E-03, 7.04845917E-03, -1.50063855E-01, ] - [ 3.82343909E-03, -5.84903230E-05, -1.49216309E-01, ] - [ -3.88152913E-03, 1.82092567E-03, -1.60767924E-01, ] - [ -1.51249927E-02, 2.70715816E-02, 1.43038503E-02, ] - [ 9.90248474E-03, -3.54514480E-02, 3.92112747E-02, ] - [ 1.95152811E-02, -3.42381922E-02, 2.61837069E-02, ] - [ -8.65024523E-03, 3.25146170E-02, 3.95113435E-02, ] - [ -2.82471795E-02, 1.62279076E-02, -8.03483998E-02, ] - [ -1.35762447E-02, 5.87447661E-03, -8.45414619E-02, ] - [ -9.51050641E-03, 4.71818493E-03, -1.00332860E-01, ] - [ -1.52550570E-02, 1.99122822E-02, -8.34526660E-02, ] - [ 4.85332001E-02, -5.44661274E-02, -1.81968737E-01, ] - [ -3.09234373E-02, 1.04956473E-01, -6.48915403E-02, ] - [ -9.58141264E-02, 2.06951479E-02, -7.98480485E-02, ] - [ 2.99517359E-02, -3.91644207E-02, -3.08477361E-02, ] - [ 2.35106825E-01, -2.31473598E-01, -3.48669628E-01, ] - [ -2.25887518E-01, 2.23275701E-01, -3.47857577E-01, ] - [ 2.41412853E-01, -2.36863025E-01, -3.21581847E-01, ] - [ -2.32228546E-01, 2.26726159E-01, -3.19626726E-01, ] - [ 2.51310124E-01, -2.55325961E-01, -3.36983044E-01, ] - [ -2.52185922E-01, 2.49240116E-01, -3.48657788E-01, ] - [ 2.55210391E-01, -2.50908309E-01, -3.36947612E-01, ] - [ -2.50402500E-01, 2.51470663E-01, -3.42291473E-01, ] - [ 2.47269979E-01, -2.50861906E-01, -3.34353787E-01, ] - [ -2.46269491E-01, 2.53574040E-01, -3.28451948E-01, ] - [ 2.49844689E-01, -2.49271845E-01, -3.45929859E-01, ] - [ -2.60667093E-01, 2.50322007E-01, -3.31649320E-01, ] - [ 2.22681436E-01, -2.27012505E-01, -3.31120333E-01, ] - [ -2.22156703E-01, 2.28177384E-01, -3.36680686E-01, ] - [ 2.28165886E-01, -2.31870310E-01, -3.34155166E-01, ] - [ -2.33156456E-01, 2.31401427E-01, -3.21185955E-01, ] force_length_stats: {min: 6.82845738E-03, max: 1.86038971E+00, mean: 2.99155662E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.39812435 2 2.00000 1.07515208 3 2.00000 1.37109838 4 2.00000 1.07487546 5 2.00000 0.99801187 6 2.00000 0.91273437 7 2.00000 1.04376336 8 2.00000 0.88430132 9 2.00000 1.06282895 10 2.00000 0.93358179 11 2.00000 1.00103210 12 2.00000 0.93920238 13 2.00000 1.32041304 14 2.00000 1.31463121 15 2.00000 1.32896356 16 2.00000 1.30704113 17 2.00000 1.23414408 18 2.00000 1.26353074 19 2.00000 1.27164751 20 2.00000 1.24681695 21 2.00000 1.27140968 22 2.00000 1.27408854 23 2.00000 1.27535094 24 2.00000 1.27875608 25 2.00000 1.23506229 26 2.00000 1.25205681 27 2.00000 1.24729445 28 2.00000 1.22477390 29 2.00000 0.98918164 30 2.00000 0.99019686 31 2.00000 0.98554206 32 2.00000 0.99356845 33 2.00000 0.94971005 34 2.00000 0.94611295 35 2.00000 0.93355697 36 2.00000 0.94460838 37 2.00000 1.29930844 38 2.00000 1.28118524 39 2.00000 1.27580021 40 2.00000 1.27805344 41 2.00000 1.25207159 42 2.00000 1.23892408 43 2.00000 1.23839059 44 2.00000 1.25045884 45 2.00000 0.96665051 46 2.00000 0.93276604 47 2.00000 0.96558255 48 2.00000 0.95545875 49 2.00000 0.98521974 50 2.00000 0.97493471 51 2.00000 0.97027849 52 2.00000 0.96754753 53 2.00000 1.22222679 54 2.00000 1.22753568 55 2.00000 1.20820916 56 2.00000 1.22923626 57 2.00000 1.22975780 58 2.00000 1.22688945 59 2.00000 1.22908834 60 2.00000 1.25464689 61 2.00000 0.95972236 62 2.00000 0.95891399 63 2.00000 0.94864112 64 2.00000 0.95793356 65 2.00000 0.99717872 66 2.00000 0.98067900 67 2.00000 0.98100058 68 2.00000 0.98382142 69 2.00000 1.21718055 70 2.00000 1.23634383 71 2.00000 1.22903341 72 2.00000 1.20499823 73 2.00000 1.26085113 74 2.00000 1.21687399 75 2.00000 1.22078672 76 2.00000 1.23384641 77 2.00000 0.98046981 78 2.00000 0.99282563 79 2.00000 1.00787596 80 2.00000 1.00383136 81 2.00000 0.97673104 82 2.00000 0.98241069 83 2.00000 1.00537059 84 2.00000 1.00123885 85 2.00000 0.97894446 86 2.00000 0.97234529 87 2.00000 1.01758459 88 2.00000 0.98179183 89 2.00000 0.95770270 90 2.00000 0.98427463 91 2.00000 0.99755371 92 2.00000 0.99428962 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 59.235E-03; max= 72.965E-03 0.0000 0.0000 0.0000 1 7.29646E-02 kpt; spin; max resid(k); each band: 6.32E-02 7.03E-02 6.31E-02 6.05E-02 6.61E-02 7.03E-02 6.97E-02 6.49E-02 5.31E-02 6.73E-02 6.23E-02 7.27E-02 7.22E-02 6.92E-02 6.94E-02 6.73E-02 6.64E-02 5.03E-02 6.40E-02 6.22E-02 6.56E-02 5.15E-02 6.37E-02 5.50E-02 6.54E-02 5.94E-02 6.35E-02 7.12E-02 6.40E-02 6.07E-02 6.15E-02 6.67E-02 6.83E-02 6.46E-02 6.94E-02 6.56E-02 6.40E-02 6.51E-02 6.99E-02 7.30E-02 5.98E-02 6.41E-02 5.83E-02 5.41E-02 6.04E-02 5.68E-02 6.67E-02 7.25E-02 6.11E-02 5.99E-02 6.22E-02 6.29E-02 5.63E-02 5.59E-02 5.79E-02 5.73E-02 6.09E-02 5.57E-02 5.38E-02 6.52E-02 5.75E-02 6.52E-02 5.91E-02 6.49E-02 6.09E-02 5.80E-02 6.64E-02 5.85E-02 6.17E-02 4.34E-02 5.85E-02 5.59E-02 5.73E-02 5.78E-02 5.89E-02 5.36E-02 5.79E-02 5.44E-02 6.23E-02 5.73E-02 6.21E-02 6.44E-02 6.03E-02 6.03E-02 6.93E-02 5.83E-02 5.61E-02 6.05E-02 5.74E-02 5.97E-02 5.38E-02 6.02E-02 7.04E-02 5.45E-02 5.76E-02 5.69E-02 5.88E-02 5.60E-02 5.47E-02 5.95E-02 5.85E-02 5.73E-02 5.95E-02 5.40E-02 6.26E-02 5.76E-02 5.11E-02 5.76E-02 5.88E-02 5.73E-02 5.64E-02 5.30E-02 5.15E-02 5.83E-02 5.87E-02 5.66E-02 5.70E-02 5.56E-02 5.54E-02 5.63E-02 5.22E-02 5.93E-02 5.57E-02 5.85E-02 5.44E-02 5.45E-02 6.12E-02 5.61E-02 5.39E-02 5.50E-02 5.85E-02 5.37E-02 5.20E-02 5.80E-02 5.17E-02 4.85E-02 5.35E-02 5.33E-02 5.60E-02 5.98E-02 4.73E-02 4.53E-02 5.50E-02 4.86E-02 5.26E-02 4.84E-02 5.16E-02 5.40E-02 5.30E-02 5.12E-02 4.98E-02 5.34E-02 reduced coordinates (array xred) for 92 atoms 0.000000000000 0.000000000000 0.666666666667 0.250000000000 0.250000000000 0.666666666667 0.500000000000 0.500000000000 0.666666666667 0.750000000000 0.750000000000 0.666666666667 0.125000000000 0.000000000000 0.666666666667 0.250000000000 0.375000000000 0.666666666667 0.375000000000 0.500000000000 0.666666666667 0.750000000000 0.625000000000 0.666666666667 0.000000000000 0.125000000000 0.666666666667 0.125000000000 0.250000000000 0.666666666667 0.500000000000 0.375000000000 0.666666666667 0.875000000000 0.750000000000 0.666666666667 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.000000000000 0.333333333333 0.500000000000 0.000000000000 0.333333333333 0.000000000000 0.500000000000 0.333333333333 0.500000000000 0.500000000000 0.333333333333 0.125000000000 0.125000000000 0.083333333333 0.625000000000 0.125000000000 0.083333333333 0.125000000000 0.625000000000 0.083333333333 0.625000000000 0.625000000000 0.083333333333 0.125000000000 0.125000000000 0.416666666667 0.625000000000 0.125000000000 0.416666666667 0.125000000000 0.625000000000 0.416666666667 0.625000000000 0.625000000000 0.416666666667 0.250000000000 0.250000000000 0.000000000000 0.750000000000 0.250000000000 0.000000000000 0.250000000000 0.750000000000 0.000000000000 0.750000000000 0.750000000000 0.000000000000 0.250000000000 0.250000000000 0.333333333333 0.750000000000 0.250000000000 0.333333333333 0.250000000000 0.750000000000 0.333333333333 0.750000000000 0.750000000000 0.333333333333 0.375000000000 0.375000000000 0.083333333333 0.875000000000 0.375000000000 0.083333333333 0.375000000000 0.875000000000 0.083333333333 0.875000000000 0.875000000000 0.083333333333 0.375000000000 0.375000000000 0.416666666667 0.875000000000 0.375000000000 0.416666666667 0.375000000000 0.875000000000 0.416666666667 0.875000000000 0.875000000000 0.416666666667 0.250000000000 0.000000000000 0.166666666667 0.750000000000 0.000000000000 0.166666666667 0.250000000000 0.500000000000 0.166666666667 0.750000000000 0.500000000000 0.166666666667 0.250000000000 0.000000000000 0.500000000000 0.750000000000 0.000000000000 0.500000000000 0.250000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.500000000000 0.375000000000 0.125000000000 0.250000000000 0.875000000000 0.125000000000 0.250000000000 0.375000000000 0.625000000000 0.250000000000 0.875000000000 0.625000000000 0.250000000000 0.375000000000 0.125000000000 0.583333333333 0.875000000000 0.125000000000 0.583333333333 0.375000000000 0.625000000000 0.583333333333 0.875000000000 0.625000000000 0.583333333333 0.000000000000 0.250000000000 0.166666666667 0.500000000000 0.250000000000 0.166666666667 0.000000000000 0.750000000000 0.166666666667 0.500000000000 0.750000000000 0.166666666667 0.000000000000 0.250000000000 0.500000000000 0.500000000000 0.250000000000 0.500000000000 0.000000000000 0.750000000000 0.500000000000 0.500000000000 0.750000000000 0.500000000000 0.125000000000 0.375000000000 0.250000000000 0.625000000000 0.375000000000 0.250000000000 0.125000000000 0.875000000000 0.250000000000 0.625000000000 0.875000000000 0.250000000000 0.125000000000 0.375000000000 0.583333333333 0.625000000000 0.375000000000 0.583333333333 0.125000000000 0.875000000000 0.583333333333 0.625000000000 0.875000000000 0.583333333333 -0.100000000000 0.100000000000 -0.066666666667 0.100000000000 -0.100000000000 -0.066666666667 0.150000000000 0.350000000000 -0.066666666667 0.350000000000 0.150000000000 -0.066666666667 0.400000000000 0.100000000000 -0.066666666667 0.600000000000 -0.100000000000 -0.066666666667 0.650000000000 0.350000000000 -0.066666666667 0.850000000000 0.150000000000 -0.066666666667 -0.100000000000 0.600000000000 -0.066666666667 0.100000000000 0.400000000000 -0.066666666667 0.150000000000 0.850000000000 -0.066666666667 0.350000000000 0.650000000000 -0.066666666667 0.400000000000 0.600000000000 -0.066666666667 0.600000000000 0.400000000000 -0.066666666667 0.650000000000 0.850000000000 -0.066666666667 0.850000000000 0.650000000000 -0.066666666667 rms dE/dt= 7.6502E+00; max dE/dt= 1.4929E+01; dE/dt below (all hartree) 1 13.504442641046 12.890777020232 -49.614394744425 2 -12.633604025079 13.144331341870 -48.146418574227 3 -12.470142990889 -13.287914592568 -48.540583623424 4 12.259002430804 -13.651043845727 -49.447473630512 5 -14.571541071728 1.121006338762 -12.519489365412 6 0.187015454632 -14.142020648690 -11.496112047327 7 14.093058539002 -1.403513053757 -11.797053831017 8 0.306210119714 14.196883619899 -11.550429730608 9 1.286844396740 -13.870248861411 -12.182343632731 10 14.298351148179 -0.107873113903 -11.918657672974 11 -1.075238595922 14.928568854987 -11.987034362448 12 -14.450971230384 -0.697704734065 -11.715128774387 13 -0.123851768737 0.010061744832 -5.138751450076 14 -0.012087949706 -0.267873362249 -2.786449906043 15 -0.091491075196 0.044670840105 -2.907594002707 16 0.096450168225 0.042584557123 -4.452481962771 17 0.274973813240 0.193113963157 1.948248198163 18 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1.6092432E+00 -4.142E-04 4.575E-04 4.457E-02 h/b cartesian forces (eV/Angstrom) at end: 1 -34.70001865585954 -33.16704300723647 82.75060721657989 2 32.50359571348147 -33.81895732473408 80.23439510362687 3 32.08332053200017 34.14107371292145 80.91002110589221 4 -31.49786339620051 35.07471648306453 82.46449294765614 5 37.48623177724825 -2.90574842020998 19.16738826627323 6 -0.45953953897679 36.33706849245998 17.41324916227228 7 -36.21341085089232 3.58505136639625 17.92908407620759 8 -0.76600131897870 -36.52517781243012 17.50635340700922 9 -3.28731320706426 35.63831519149198 18.58949729391076 10 -36.74123932699146 0.25382742331910 18.13752142439260 11 2.78584583863365 -38.40641603220440 18.25472377262600 12 37.17623427721423 1.77034536555658 17.78865889490654 13 0.33973216124477 -0.04939526460393 6.51629588335263 14 0.05237585300609 0.66520456738014 2.48428926187052 15 0.25652947983482 -0.13837881881210 2.69193857500404 16 -0.22668684494495 -0.13301477004563 5.33998278524816 17 -0.68568955270872 -0.52004140151298 -5.63130890848228 18 0.03319539376360 0.39255627544415 -2.41845556600461 19 0.27245594069563 -0.57667488886552 -2.23342503874718 20 -0.08953036963660 -0.35022436595936 -5.75461249905501 21 -0.63671346515051 -1.19902356859254 -10.26417530307183 22 -1.25021433081689 -0.18033590115932 -10.04464882792510 23 -0.54119230444674 -1.19441665543306 -8.91848140280169 24 -0.52593623681229 0.07678605961444 -9.56860276152604 25 -0.37576927583585 0.34552044976075 -0.11658202171444 26 -0.90056629378753 -0.98163925436940 -0.57898187713585 27 -1.39526983624644 -0.49326797543741 -0.43198223057791 28 -0.22169629634056 0.26905853820812 0.04186760776377 29 0.18701158692400 0.36853099903466 1.49375261975923 30 -0.16867246311316 0.38320370082647 4.15670430430835 31 0.04455184026134 -0.48178651914581 4.18755405546112 32 0.08690946782008 -0.32591407596272 2.41861999924021 33 -0.06496699055954 -0.19584734101788 -2.13445817860596 34 -0.26401789210713 0.03421676151658 -1.95889401837135 35 -0.19406661453779 -0.23637709741124 -2.74741735216732 36 0.47150678458009 0.49813526260401 -2.12240953602710 37 0.54874603286513 0.71493624993353 -8.93491843316934 38 0.46528057861001 0.93405800061172 -9.18359264169154 39 0.85622308941443 0.40788741382927 -9.02022336017229 40 1.06534697486566 0.26858707910300 -9.58315145901381 41 0.33350849062366 0.44738533673207 -0.60807696256044 42 1.69949117622504 0.07685020366329 -0.56943744426892 43 1.46208201351993 0.94016342626096 0.11938492911315 44 -0.03582793282812 0.28080592392919 -1.15042288879182 45 0.31433283476395 -0.17879427837683 -7.86787019492472 46 0.16102931441178 -0.76881080732491 -8.13816009165204 47 -0.27992521610413 0.13424975109468 -7.91334124895186 48 0.42468796836377 -0.13134885588360 -7.83924701781391 49 1.89476006807113 -0.53272769330586 2.19208893252274 50 -1.74520140500135 0.55106067723689 1.98172712376185 51 -1.26200787282223 0.99521155662607 1.81445217962386 52 1.64501227931057 -0.67073096479205 2.75732745762743 53 1.23898904250223 -1.35241626482767 -4.13754809105542 54 0.77570207289017 -0.16044694889472 -4.42740291097350 55 0.31630454052236 -0.32587897431450 -5.15686624106561 56 0.74312949409087 -0.64146788966506 -4.67078703038701 57 -3.11963044478512 3.45962686099825 -0.58566125799067 58 2.82256063439307 -4.77389378446016 -4.26964257622404 59 5.10625321212109 -2.95790981437147 -4.53192622918299 60 -2.25681683582394 2.10238231987833 -8.83839031353546 61 -0.37748744459720 0.24165355959625 -7.21027796011445 62 -0.16527722485446 0.36244631262558 -7.71659301689580 63 0.19660912627575 -0.00300769308548 -7.67301047309263 64 -0.19959623624106 0.09363575476499 -8.26701833104985 65 -0.77775833107515 1.39207658092130 0.73553349220484 66 0.50920619600881 -1.82298660091613 2.01632464672626 67 1.00351601733501 -1.76059848080501 1.34642023250093 68 -0.44481345706377 1.67196869196166 2.03175480479128 69 -1.45252824834147 0.83447249031248 -4.13168049131591 70 -0.69811851343834 0.30207770762468 -4.34729639671922 71 -0.48904986159225 0.24261880359347 -5.15932264856827 72 -0.78444650722910 1.02393063472663 -4.29130826275020 73 2.49567728057798 -2.80076064390656 -9.35720789959176 74 -1.59014694762003 5.39707838548189 -3.33685688424712 75 -4.92696006093299 1.06418720558121 -4.10595139751408 76 1.54018005420266 -2.01391531424905 -1.58625423691799 77 12.08967798720246 -11.90284998248938 -17.92931162069767 78 -11.61560221204967 11.48129720601570 -17.88755433130551 79 12.41394697258336 -12.17998544748598 -16.53640207743036 80 -11.94167095393070 11.65872686889254 -16.43586571978471 81 12.92288507688390 -13.12938769698254 -17.32836338305099 82 -12.96792039171307 12.81644100407577 -17.92870280246789 83 13.12344487602820 -12.90222291945757 -17.32654140103088 84 -12.87621319213538 12.93114034886043 -17.60133377835983 85 12.71513246744871 -12.89983677662388 -17.19316158524190 86 -12.66368532284295 13.03930029869437 -16.88967682764992 87 12.84752939915756 -12.81807259085341 -17.78842708494564 88 -13.40403974591175 12.87207403991962 -17.05409227660846 89 11.45073888001270 -11.67345136035318 -17.02689068311651 90 -11.42375601454714 11.73335186296309 -17.31281553285675 91 11.73276062934726 -11.92324974093371 -17.18294807884126 92 -11.98938599184780 11.89913881339452 -16.51604446442925 frms,max,avg= 1.4847475E+01 8.2750607E+01 -2.130E-02 2.353E-02 2.292E+00 e/A length scales= 20.000000000000 20.000000000000 30.000000000000 bohr = 10.583544171800 10.583544171800 15.875316257700 angstroms prteigrs : about to open file t43o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00067 10.12318 10.46365 11.46449 11.69226 Total charge density [el/Bohr^3] ) Maximum= 5.2121E-02 at reduced coord. 0.2222 0.2778 0.6667 )Next maximum= 5.1739E-02 at reduced coord. 0.7778 0.7222 0.6667 ) Minimum= 8.7521E-03 at reduced coord. 0.2222 0.3333 0.8148 )Next minimum= 9.3056E-03 at reduced coord. 0.2778 0.3333 0.8148 Integrated= 3.0400E+02 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 8.51351268206372E+01 hartree : 4.57750558335289E+01 xc : -1.41826419022757E+02 Ewald energy : -1.37410811350278E+02 psp_core : 2.48171596261338E+00 local_psp : -2.04763023153258E+02 non_local_psp : 6.28497229639257E+01 total_energy : -2.87758631945586E+02 total_energy_eV : -7.83031059289981E+03 band_energy : 9.33155127242908E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 19.313792540767 19.313792540767 -144.939929778389 2 -19.313792540767 19.313792540767 -144.939929778389 3 -19.313792540767 -19.313792540767 -144.939929778389 4 19.313792540767 -19.313792540767 -144.939929778389 5 -18.696870057806 1.368147261869 -26.038355555747 6 -0.086875073809 -17.814570393765 -26.038355555747 7 17.346914423456 -1.908820296396 -26.038355555747 8 1.310801367364 18.229214087498 -26.038355555747 9 1.908820296396 -17.346914423456 -26.038355555747 10 17.814570393765 0.086875073809 -26.038355555747 11 -1.368147261869 18.696870057806 -26.038355555747 12 -18.229214087498 -1.310801367364 -26.038355555747 13 0.171511103309 0.171511103309 87.672512890218 14 -0.155365426344 0.155365426344 90.710856635060 15 0.155365426344 -0.155365426344 89.868057748264 16 -0.171511103309 -0.171511103309 87.672512890218 17 0.171511103309 0.171511103309 -4.732182964488 18 -0.155365426344 0.155365426344 -7.770526709330 19 0.155365426344 -0.155365426344 -6.927727822534 20 -0.171511103309 -0.171511103309 -4.732182964488 21 -0.002440787648 0.119595971323 68.149120803136 22 -0.000412208227 0.119595971323 69.155357593121 23 0.000412208227 -0.119595971323 68.926205020155 24 0.002440787648 -0.119595971323 68.390926620246 25 -0.082589034222 0.476391031473 -26.489639958054 26 -0.012330812856 0.476391031473 -35.687408098643 27 0.012330812856 -0.476391031473 -34.470838754029 28 0.082589034222 -0.476391031473 -28.127915987251 29 -0.171511103309 0.171511103309 87.251113446820 30 0.155365426344 0.155365426344 90.289457191662 31 -0.155365426344 -0.155365426344 90.289457191662 32 0.171511103309 -0.171511103309 88.093912333616 33 -0.171511103309 0.171511103309 -4.310783521090 34 0.155365426344 0.155365426344 -7.349127265932 35 -0.155365426344 -0.155365426344 -7.349127265932 36 0.171511103309 -0.171511103309 -5.153582407886 37 -0.119595971323 0.002440787648 68.149120803136 38 0.119595971323 -0.000412208227 68.926205020155 39 -0.119595971323 0.000412208227 69.155357593121 40 0.119595971323 -0.002440787648 68.390926620246 41 -0.476391031473 0.082589034222 -26.489639958054 42 0.476391031473 -0.012330812856 -34.470838754029 43 -0.476391031473 0.012330812856 -35.687408098643 44 0.476391031473 -0.082589034222 -28.127915987251 45 -0.198614124249 0.197658974498 44.286043703966 46 0.197658974498 -0.070259216757 44.286043703966 47 0.071214366509 -0.198614124249 44.286043703966 48 -0.070259216757 0.071214366509 44.286043703966 49 -6.382145312616 5.807397163362 -55.726565559464 50 5.807397163362 -4.485709930624 -58.421816944940 51 5.060458079879 -6.382145312616 -53.031314173989 52 -4.485709930624 5.060458079879 -55.726565559464 53 -0.344614358466 0.344614358466 19.104569775631 54 0.347467354341 -0.105422415821 19.110896397703 55 0.105422415821 -0.347467354341 19.110896397703 56 -0.108275411696 0.108275411696 19.117223019775 57 -18.426218260858 18.426218260858 -82.249492261923 58 22.030607680356 -14.661097654976 -77.769137613501 59 14.661097654976 -22.030607680356 -77.769137613501 60 -18.265487074474 18.265487074474 -73.288782965080 61 0.198614124249 -0.071214366509 44.286043703966 62 -0.197658974498 0.198614124249 44.286043703966 63 -0.071214366509 0.070259216757 44.286043703966 64 0.070259216757 -0.197658974498 44.286043703966 65 6.382145312616 -5.060458079879 -53.031314173989 66 -5.807397163362 6.382145312616 -55.726565559464 67 -5.060458079879 4.485709930624 -55.726565559464 68 4.485709930624 -5.807397163362 -58.421816944940 69 0.227459174791 -0.227459174791 19.346375592742 70 -0.227459174791 0.225430595370 19.110896397703 71 -0.225430595370 0.227459174791 19.110896397703 72 0.225430595370 -0.225430595370 18.875417202665 73 19.943436972787 -19.943436972787 -71.023950727957 74 -19.943436972787 16.748268362546 -77.769137613501 75 -16.748268362546 19.943436972787 -77.769137613501 76 16.748268362546 -16.748268362546 -84.514324499046 77 -4.497632484504 4.721525332044 23.851585222966 78 4.632374084750 -4.586783731798 23.851585222966 79 -4.623161963736 4.623161963736 23.546997912881 80 4.511795018884 -4.511795018884 23.849154771316 81 -5.423423003965 5.423423003965 24.426650758971 82 5.310154219138 -5.310154219138 24.645752659620 83 -5.323746289337 5.344176442910 24.353716557873 84 5.440410703802 -5.227512028445 24.353716557873 85 -5.244499728283 5.244499728283 24.280782356775 86 5.357768513109 -5.357768513109 24.061680456125 87 -5.344176442910 5.323746289337 24.353716557873 88 5.227512028445 -5.440410703802 24.353716557873 89 -4.721525332045 4.497632484504 23.851585222966 90 4.586783731798 -4.632374084750 23.851585222966 91 -4.595995852812 4.595995852812 24.156172533050 92 4.707362797664 -4.707362797664 23.854015674615 nonlocal contribution to red. grads 1 0.380478032070 0.514688731398 -0.629728297823 2 -0.452578298510 0.439554128634 -0.562663833410 3 -0.499286288755 -0.381760620248 -0.818519436339 4 0.453433769610 -0.425937056044 -0.376529827031 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 -0.122749244757 0.137307572818 0.880912249720 14 -0.686937602209 0.472649114002 0.020882028517 15 0.094702220568 -0.057133046733 0.832451339948 16 -0.360296293092 -0.037089210902 -0.041925847910 17 -0.051631754629 -0.225065336615 0.348483183406 18 0.080119612346 0.092991368931 -0.130853974548 19 0.390523538430 -0.320971116710 0.018066846518 20 0.067270615587 -0.056200692371 -0.173454218610 21 0.075468802070 -0.075842556576 -0.421780945458 22 -0.103118212385 -0.271019575184 -1.170256465540 23 -0.075334901765 0.023927639415 0.496164418076 24 0.047159727001 0.177268526366 0.116382153236 25 -0.238224104869 0.647409862541 -0.111015143283 26 0.128423629133 -0.129986358015 0.438827902204 27 -0.384118791549 -0.191137232495 0.372048071247 28 0.057854382837 0.454198516861 0.062983781404 29 -0.090603519091 0.050365540873 0.989920437341 30 -0.515552857509 0.010887855856 0.693801957523 31 -0.007131216736 0.262623336298 0.206350833887 32 -0.085477808372 0.058803342816 0.734729091892 33 0.091861184626 -0.081374452163 0.090118919068 34 -0.220986128737 -0.285099142087 -0.084190840945 35 -0.012568935205 -0.275636978823 -0.902884679977 36 -0.093854883925 0.223566070557 0.691358481904 37 0.028626498967 0.160064664807 0.113139946838 38 -0.484569633555 -0.197915074596 0.604278781301 39 0.216137038806 0.021637915953 -0.318190609911 40 -0.080330964196 0.179616665587 0.395699890726 41 -0.591152050422 -0.194353276205 -0.127077737039 42 -0.043252291260 0.009944534756 0.052117760634 43 0.157841843617 -0.156616980677 0.984714015891 44 -0.238946738114 -0.178352535479 0.152071173874 45 -0.072375228821 -0.020134082343 -0.554087426787 46 -0.325081125879 -0.164151181335 -0.724124748855 47 -0.394186490096 0.016285708389 -0.592067189806 48 -0.163898461273 -0.036442974536 -0.091239203217 49 -0.099159350603 0.113516977054 0.572941529260 50 0.268405958492 -0.085050780941 -0.117216264318 51 -0.282985430716 -0.431411542466 0.548045818585 52 -0.021878920516 0.133075877290 -0.036549928839 53 -0.010395084570 -0.215224597138 -0.109643527777 54 0.142531545758 -0.108165544540 0.172721055098 55 -0.242664752656 -0.075722128649 0.621597506744 56 -0.014758919649 0.229845627115 -0.063411067937 57 -0.106199698053 0.198705326135 -1.202232075622 58 -0.105657034279 0.360595827691 -1.776590514761 59 -0.485306209279 -0.321369351244 -2.298816516841 60 -0.176042475358 0.095953753200 -0.696181801470 61 0.115224368050 -0.404251711347 -0.345048122702 62 0.033984269310 -0.256621273529 -0.575807772461 63 -0.176195384058 0.077895049356 -0.034326002073 64 0.093216480599 0.107643148271 0.193597707695 65 0.058815159073 0.104941314534 0.367627480020 66 -0.070017919398 -0.153217268889 -0.061162014786 67 0.101173006405 -0.380503346798 -0.209600488506 68 0.133868480773 0.064632355393 -0.182998326489 69 0.278103949311 0.061535931658 0.220262960987 70 -0.200094716477 -0.053825617865 0.010431605157 71 0.015645295063 -0.354708094465 0.165525680610 72 -0.103204682501 -0.017966327665 -0.277688206071 73 -0.052816836561 -0.020249826498 -0.249590822191 74 0.226061599072 0.035993407642 -1.646889326442 75 -0.322149801716 0.064827323071 -1.435199253499 76 0.031612512148 0.569676550061 -1.533650529810 77 0.000000000000 0.000000000000 0.000000000000 78 0.000000000000 0.000000000000 0.000000000000 79 0.000000000000 0.000000000000 0.000000000000 80 0.000000000000 0.000000000000 0.000000000000 81 0.000000000000 0.000000000000 0.000000000000 82 0.000000000000 0.000000000000 0.000000000000 83 0.000000000000 0.000000000000 0.000000000000 84 0.000000000000 0.000000000000 0.000000000000 85 0.000000000000 0.000000000000 0.000000000000 86 0.000000000000 0.000000000000 0.000000000000 87 0.000000000000 0.000000000000 0.000000000000 88 0.000000000000 0.000000000000 0.000000000000 89 0.000000000000 0.000000000000 0.000000000000 90 0.000000000000 0.000000000000 0.000000000000 91 0.000000000000 0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -4.848563695834 -5.865320941262 71.301601620138 2 6.086494939880 -5.359063679532 77.002878889686 3 6.497922297211 5.191455230795 74.604689881332 4 -6.551524970898 4.504082394536 74.716500432913 5 2.818548331131 -0.075294983437 12.463640612254 6 0.417187143847 2.156876599425 13.490474924058 7 -1.942904260631 0.297509885526 13.175893328173 8 -1.061749653866 -2.534324671836 13.441446548689 9 -0.411197162206 2.131347547589 12.711926366645 10 -1.940862817372 -0.337765357398 13.014376717883 11 0.123903783639 -2.424041242566 13.027460137610 12 2.119117762275 0.664634582665 13.153125495329 13 -0.672144248520 0.137976093896 -49.521252984279 14 1.227491041553 -0.894143106220 -50.171431223033 15 -0.308083810334 -0.076264324796 -51.710332340446 16 0.567811926108 0.109312961425 -49.833275304095 17 0.477458519610 0.360667717100 6.676851473983 18 -0.047883046578 -0.566548887057 7.597568250119 19 -0.767407783505 0.802276774694 7.156673946765 20 0.151831732558 0.507202174948 7.602140428134 21 -0.434825431301 0.324708897248 -33.294728127888 22 0.556484945934 -0.453706794957 -33.373714138939 23 -0.290509196745 0.005754341651 -35.451420512596 24 -0.205802000952 -0.738544080230 -34.309760203612 25 -0.023835733949 -1.971911718356 19.200784869266 26 0.117095830719 0.284358917569 21.565054837258 27 0.960624098276 0.596683638895 20.945515313879 28 -0.581790172363 -1.255994834996 19.765954409942 29 -0.073878229768 0.084442756434 -49.751802193273 30 0.726446931406 -0.425156365614 -50.954236526808 31 0.254987949438 -0.240876042554 -51.078097722105 32 -0.063178849840 0.344675445750 -50.391078891634 33 0.143914484523 0.066912773899 5.985662282540 34 0.202293524835 0.295375756016 7.374526661832 35 0.403007585671 0.490173667097 9.307145377312 36 -0.475643149058 -0.674506097451 6.173081401788 37 0.352847649463 -0.156052503683 -34.367331719196 38 0.680027952189 -0.057041374121 -35.599295086889 39 0.174061760320 0.432349920606 -34.624142855600 40 -0.348372205264 0.509667247595 -34.906787355374 41 1.454895595826 0.774602248200 19.583026049334 42 -1.193174178211 0.478861448957 21.694124145796 43 -0.524086936990 -0.323317920233 20.374354330859 44 0.773794344143 0.647336395189 20.518564673814 45 -0.145051960341 0.295691351006 -17.907060529488 46 0.309571252252 0.705751638089 -18.766856260042 47 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35.811535975223 67 1.269203359777 -0.036099838099 36.212557363220 68 -1.427304247963 0.539754785563 36.459094744046 69 0.180773779653 -0.096265121581 -6.380254485399 70 0.096166733640 0.498755027489 -5.517924233420 71 -0.241658857300 0.870209135226 -4.604200120159 72 -0.066838981893 -0.012284956875 -5.527582596547 73 -4.236051886632 4.733941134460 46.955896149251 74 4.556828907544 -3.057059066052 49.722983828214 75 4.054680727809 -4.538226401601 49.422211896356 76 -3.490653219009 2.497198896955 52.432575964395 77 -0.264389184339 -0.030405494227 -13.725167535144 78 -0.046472564405 0.049591939821 -13.735835340791 79 -0.271458679920 0.173593531256 -14.120696746075 80 0.208086634152 -0.077793832372 -14.473543727819 81 0.291324737497 -0.196649498472 -14.637885397776 82 -0.131313578141 0.196285887192 -14.427142983406 83 0.091780675184 -0.208289664728 -14.328840247920 84 -0.306375526621 0.067993294866 -14.146847880337 85 0.199876840196 -0.123383896310 -14.571997610951 86 -0.312065665226 0.155562583431 -14.563730751318 87 0.227521194420 -0.229351275405 -14.016678117474 88 0.138349803618 0.292399754237 -14.527415434176 89 0.220218625058 0.086714712577 -14.329611350761 90 -0.083345862989 -0.003455680752 -14.112469247656 91 -0.024157243024 0.104092296117 -14.282490508477 92 0.029104306334 0.006042228890 -14.434138872871 core charge xc contribution to reduced grads 1 -0.000019565006 -0.000035771710 0.000193471406 2 0.010677429050 -0.012755192174 0.000065635491 3 0.000036785501 0.000027418911 0.000219903398 4 -0.010346531371 0.015068803252 0.000048706655 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 0.001039336017 -0.009747953314 -1.791930063880 14 0.049233654102 -0.039519298971 0.003099462900 15 -0.010201327158 0.005898585150 -0.060536800722 16 0.031998091645 0.004197677363 -1.729837284056 17 0.015036926479 0.026840735648 1.662070662815 18 -0.004957087758 -0.012698858760 -0.028777147271 19 -0.032099650006 0.029333646776 -0.050955856775 20 0.000433645498 0.010160640564 1.695779394394 21 0.313524582683 0.328024957555 0.602148979460 22 0.331602011145 0.334413761980 0.638181581322 23 0.322380658054 0.320794981656 0.526129162426 24 0.317409464817 0.299520632950 0.573761883155 25 0.318684404807 0.253236263251 0.389545153695 26 0.320664013434 0.338173021045 0.374043420662 27 0.358330947378 0.336295828507 0.379293453546 28 0.295499491339 0.271697070826 0.372392471963 29 0.000792611179 -0.004379537446 -0.025410965349 30 0.034256344934 -0.008921922598 -0.021316447998 31 -0.004375045884 -0.017760891032 0.008849185571 32 0.004615828810 -0.006385414405 -0.018141730611 33 -0.003968596379 0.004712383536 -0.063630599654 34 0.016084278819 0.025325245995 -0.059258827672 35 0.006400600135 0.021164977974 0.017764260771 36 0.003478197884 -0.013329887215 -0.110620137775 37 -0.320027742141 -0.327208483537 0.565600217602 38 -0.282863785186 -0.306550711296 0.515484053225 39 -0.337602483254 -0.319189505694 0.579186073283 40 -0.317606208212 -0.331672555769 0.549938004507 41 -0.263620580029 -0.296658917985 0.396106505024 42 -0.330917253814 -0.326457137575 0.397134434667 43 -0.343344623483 -0.317769342378 0.333345091604 44 -0.287619823963 -0.291479234815 0.369461414557 45 -0.009602332208 -0.000822222996 0.123221158728 46 0.031380138393 0.020694873706 0.113397250976 47 0.038531437535 -0.001405086882 0.144035533196 48 -0.008280673251 0.003098498069 0.107894483812 49 -0.007754291249 -0.017365191122 -0.028313141204 50 -0.009049977137 0.009293362705 0.025923931821 51 0.042409250949 0.037527156331 -0.079676052641 52 0.000975261243 -0.020125048114 -0.053149303433 53 -0.323721434217 0.340331279757 -0.403569431066 54 -0.331545028195 0.322335074717 -0.393547884127 55 -0.301882037112 0.322386968311 -0.418232543785 56 -0.318430041665 0.304556066210 -0.397205508684 57 -0.313516507865 0.300093853653 -0.428053559964 58 -0.259255028585 0.249706833709 -0.367530427194 59 -0.237927487078 0.296934685068 -0.332716436909 60 -0.293820811042 0.296834564993 -0.510487105999 61 -0.006537106193 0.010936951176 0.121614807254 62 0.000901644187 0.024728702839 0.110610623507 63 0.012367727908 0.006678784822 0.103094281129 64 -0.005439318172 -0.023604585298 0.051277199325 65 -0.013527816046 -0.016495803051 -0.065053931975 66 0.017920303277 0.019559969368 -0.011872666784 67 -0.001074809976 0.037295100420 -0.022255529691 68 -0.017071523999 -0.015236657229 0.048057826686 69 0.306481085161 -0.325569714393 -0.428384119775 70 0.334307899373 -0.312319034747 -0.379930954745 71 0.314382294364 -0.292114362957 -0.375011357847 72 0.330338486279 -0.323632474623 -0.390822418176 73 0.313208626524 -0.304726184973 -0.533823548196 74 0.262986716227 -0.270700777079 -0.379954928580 75 0.298876397790 -0.283691407948 -0.404136245287 76 0.323444907495 -0.361154259803 -0.398055546646 77 0.000000000000 0.000000000000 0.000000000000 78 0.000000000000 0.000000000000 0.000000000000 79 0.000000000000 0.000000000000 0.000000000000 80 0.000000000000 0.000000000000 0.000000000000 81 0.000000000000 0.000000000000 0.000000000000 82 0.000000000000 0.000000000000 0.000000000000 83 0.000000000000 0.000000000000 0.000000000000 84 0.000000000000 0.000000000000 0.000000000000 85 0.000000000000 0.000000000000 0.000000000000 86 0.000000000000 0.000000000000 0.000000000000 87 0.000000000000 0.000000000000 0.000000000000 88 0.000000000000 0.000000000000 0.000000000000 89 0.000000000000 0.000000000000 0.000000000000 90 0.000000000000 0.000000000000 0.000000000000 91 0.000000000000 0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -1.341244670950 -1.072347538961 24.653468240243 2 1.035594445268 -1.237196455825 20.353230512395 3 0.844976755921 1.216155918740 22.612955806576 4 -0.946352377303 1.569534553296 21.152436835340 5 1.306780654947 -0.171845939670 1.055225578081 6 -0.143296615407 1.515673145649 1.051768584362 7 -1.310951623823 0.207797357112 1.065408396557 8 0.057158406216 -1.498005795763 1.046479276449 9 -0.210778737450 1.345318014456 1.144085556370 10 -1.575356428214 0.143017169686 1.105321164890 11 0.169004882308 -1.344259960254 1.023861055689 12 1.659125094839 -0.051537949366 1.170101286031 13 0.498491285214 -0.426985071877 -42.378993541855 14 -0.446509616808 0.037774502595 -43.349856809487 15 -0.023273584616 0.327535052828 -41.837233949751 16 0.028447546873 0.137674232546 -40.519956416928 17 -0.337400981528 -0.140840256284 -2.006974157553 18 0.123458010168 0.169060899279 0.406436125684 19 0.155932985976 -0.140132993803 -0.230158704285 20 -0.004920102202 -0.162585373297 -2.372098243308 21 0.304197980572 -0.239291266533 -30.383665071493 22 -0.290017523753 0.331706185196 -30.726546250266 23 0.261824559027 0.224523207527 -30.631069910860 24 0.051631682193 0.342335911482 -30.526016818358 25 0.180398475158 0.451338534909 5.741242109087 26 -0.195305093925 -0.596289653075 12.310166357030 27 -0.396210440319 -0.082750445977 11.688905687114 28 0.240356417654 0.892693203862 6.565061705849 29 0.270747323578 -0.454425568864 -40.672384459409 30 -0.326629680895 0.109632527432 -43.769854995605 31 -0.097161153461 0.329614205196 -43.206706276040 32 -0.052989662443 -0.107971822529 -41.167558791102 33 -0.026744815530 -0.094739270143 -1.793206646276 34 -0.041787466160 -0.213425444734 -0.076214681334 35 -0.157710906750 0.002449865329 -0.807132485136 36 0.219404790287 0.432887274579 -1.699106167829 37 -0.146995663609 0.033539625964 -30.584931589925 38 -0.204872837498 0.189478660171 -30.425996794845 39 -0.257735118014 -0.303003454321 -30.866845036991 40 0.220642384407 -0.468784276272 -30.175995711112 41 -0.245163079959 -0.549334250889 5.655243840489 42 0.438238823593 -0.189057962100 11.322578540941 43 0.625604350823 0.410558089657 12.588246881668 44 -0.701400949608 -0.213281671577 6.421885922921 45 0.311670642885 -0.412004067657 -22.695042833370 46 -0.267876660746 -0.202166248364 -21.497696811172 47 -0.374217637480 0.410423937403 -22.960010248480 48 0.421671271038 -0.055998501222 -22.430736302887 49 4.642637844588 -3.529286049507 17.681964873351 50 -4.245398939444 3.037323156229 19.374935766243 51 -4.019266975385 3.981710049502 16.327340388165 52 3.598066736282 -3.174475295005 17.334179254307 53 0.325876508297 -0.326930995078 -11.511466256586 54 -0.267487758949 0.380641592645 -11.404422882285 55 -0.580839380322 0.401970335333 -12.584626223957 56 0.240209407905 0.015890029930 -12.192955232346 57 15.965810603948 -15.818202218257 31.514119186738 58 -17.660324063704 13.279764022658 31.658672432227 59 -14.136575161900 17.772184360576 31.418540822525 60 15.752244536682 -14.841349262593 30.614203858713 61 -0.112878992007 0.487573010209 -21.713311090820 62 0.073935002935 -0.199644288191 -22.333735210447 63 0.263720501899 -0.304358076985 -22.436090614122 64 -0.269638126499 0.276681909628 -23.018390825241 65 -3.964246088393 3.818443703913 16.066652799351 66 3.559843949107 -4.896801406556 17.474628268251 67 3.309133917408 -3.430787958919 17.623255250632 68 -2.993914719252 4.558804382930 19.575224638395 69 -0.419591383771 0.254049971060 -11.684645710729 70 0.276887167974 -0.484680458470 -12.024326713212 71 0.335555006938 -0.554359507142 -12.624322566992 72 -0.072341260910 0.171918754133 -11.512841758785 73 -16.930157861884 16.614644441414 28.973433307096 74 15.524311511700 -15.564781342409 30.682646492489 75 14.641426581573 -15.609399401237 31.244604916136 76 -14.203424264916 14.816685632646 33.601788939356 77 0.068168194015 -0.070797834242 -1.003426617376 78 -0.059868149855 0.062527816056 -1.017120313466 79 0.074646602966 -0.068644947825 -1.115943501244 80 -0.067027722795 0.045915717840 -1.123907009122 81 0.114178802080 -0.129404243075 -1.016371797155 82 -0.126839195439 0.119916052454 -1.095973794686 83 0.136040800819 -0.126870554683 -1.253545703273 84 -0.117702156375 0.120955507865 -1.275222229599 85 0.107506330677 -0.113027670355 -1.015268879069 86 -0.112030014592 0.121575177646 -0.981489019478 87 0.128044478872 -0.118108060081 -1.296240417260 88 -0.144236949745 0.132420862334 -1.213919287745 89 0.055961000041 -0.053247059721 -0.925461640740 90 -0.052020795524 0.063132128035 -0.975793138441 91 0.065118383112 -0.071831901888 -1.186124790611 92 -0.065054977156 0.064142068370 -1.121395913427 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 -Cartesian components of stress tensor (GPa) [Pressure= 4.8719E+01 GPa] - sigma(1 1)= -1.07698814E+02 sigma(3 2)= 4.81787507E-01 - sigma(2 2)= -1.07728316E+02 sigma(3 1)= 1.74145675E-02 - sigma(3 3)= 6.92687230E+01 sigma(2 1)= -4.50784509E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 2.0000000000E+01 2.0000000000E+01 3.0000000000E+01 Bohr amu 1.00794000E+00 1.59994000E+01 2.80855000E+01 diemac 1.00000000E+00 ecut 8.00000000E-01 Hartree enunit 2 etotal1 -2.8775863195E+02 etotal2 -2.8775863195E+02 fcart1 -6.7480798128E-01 -6.4499634881E-01 1.6092432330E+00 6.3209435203E-01 -6.5767406489E-01 1.5603106939E+00 6.2392130032E-01 6.6393823183E-01 1.5734495289E+00 -6.1253597077E-01 6.8209469449E-01 1.6036791958E+00 7.2899120436E-01 -5.6507814736E-02 3.7274638699E-01 -8.9366219566E-03 7.0664353464E-01 3.3863380972E-01 -7.0423877618E-01 6.9718154890E-02 3.4866520251E-01 -1.4896355211E-02 -7.1030167879E-01 3.4044439916E-01 -6.3928069062E-02 6.9305494527E-01 3.6150819590E-01 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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= 6.6 wall= 6.6 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 12 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.6 wall= 6.6