.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_t92/t92.abi - output file -> t92.abo - root for input files -> t92i - root for output files -> t92o DATASET 1 : space group Pn m a (# 62); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.876 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.014 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.321 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.844 Mbytes. P Main chain + nonlop.f + opernl.f 0.876 Mbytes. P XC chain 0.780 Mbytes. P mkrho chain 0.754 Mbytes. P fourdp chain 0.753 Mbytes. - parallel k-point chain 0.732 Mbytes. P newvtr chain 0.747 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 2 : space group Pn m a (# 62); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.876 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.014 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.321 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.844 Mbytes. P Main chain + nonlop.f + opernl.f 0.876 Mbytes. P XC chain 0.780 Mbytes. P mkrho chain 0.754 Mbytes. P fourdp chain 0.753 Mbytes. - parallel k-point chain 0.732 Mbytes. P newvtr chain 0.747 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 3 : space group Pn m a (# 62); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.876 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.014 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.321 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.844 Mbytes. P Main chain + nonlop.f + opernl.f 0.876 Mbytes. P XC chain 0.780 Mbytes. P mkrho chain 0.754 Mbytes. P fourdp chain 0.753 Mbytes. - parallel k-point chain 0.732 Mbytes. P newvtr chain 0.747 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 4 : space group Pn m a (# 62); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 16 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.876 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 63 blocks of mpw real(dp) numbers, for 0.014 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional real(dp) numbers, for 0.321 Mbytes. P With residue estimated to be 0.272 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.844 Mbytes. P Main chain + nonlop.f + opernl.f 0.876 Mbytes. P XC chain 0.780 Mbytes. P mkrho chain 0.754 Mbytes. P fourdp chain 0.753 Mbytes. - parallel k-point chain 0.732 Mbytes. P newvtr chain 0.747 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 istwfk 2 jdtset 1 2 3 4 kptopt 0 P mkmem 1 natom 8 nband 16 ndtset 4 ngfft 10 10 10 nkpt 1 nline 1 nstep 1 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 prtvol 10 spgroup 62 symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons4 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 0.5000000 0.5000000 tolwfr 1.00000000E-13 typat 1 1 1 1 1 1 1 1 xangst1 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 2.1724015605E+00 4.3448031210E+00 4.3448031210E+00 4.8879035111E+00 3.8017027309E+00 3.8017027309E+00 3.2586023408E+00 1.6293011704E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 3.2586023408E+00 1.0862007803E+00 1.0862007803E+00 5.4310039013E-01 1.6293011704E+00 1.6293011704E+00 2.1724015605E+00 3.8017027309E+00 4.3448031210E+00 xangst2 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 3.8017027309E+00 1.0862007803E+00 3.2586023408E+00 4.3448031210E+00 3.8017027309E+00 2.1724015605E+00 1.6293011704E+00 4.3448031210E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 5.4310039013E-01 1.6293011704E+00 4.3448031210E+00 2.1724015605E+00 1.0862007803E+00 1.6293011704E+00 3.2586023408E+00 3.8017027309E+00 1.0862007803E+00 xangst3 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.6293011704E+00 4.3448031210E+00 3.2586023408E+00 4.3448031210E+00 3.8017027309E+00 2.1724015605E+00 3.8017027309E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 5.4310039013E-01 3.8017027309E+00 1.0862007803E+00 2.1724015605E+00 1.0862007803E+00 1.6293011704E+00 3.2586023408E+00 1.6293011704E+00 4.3448031210E+00 xangst4 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 2.1724015605E+00 4.3448031210E+00 4.3448031210E+00 4.8879035111E+00 3.8017027309E+00 3.8017027309E+00 3.2586023408E+00 1.6293011704E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 3.2586023408E+00 1.0862007803E+00 1.0862007803E+00 5.4310039013E-01 1.6293011704E+00 1.6293011704E+00 2.1724015605E+00 3.8017027309E+00 4.3448031210E+00 xcart1 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 4.1052440000E+00 8.2104880000E+00 8.2104880000E+00 9.2367990000E+00 7.1841770000E+00 7.1841770000E+00 6.1578660000E+00 3.0789330000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 6.1578660000E+00 2.0526220000E+00 2.0526220000E+00 1.0263110000E+00 3.0789330000E+00 3.0789330000E+00 4.1052440000E+00 7.1841770000E+00 8.2104880000E+00 xcart2 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 7.1841770000E+00 2.0526220000E+00 6.1578660000E+00 8.2104880000E+00 7.1841770000E+00 4.1052440000E+00 3.0789330000E+00 8.2104880000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 1.0263110000E+00 3.0789330000E+00 8.2104880000E+00 4.1052440000E+00 2.0526220000E+00 3.0789330000E+00 6.1578660000E+00 7.1841770000E+00 2.0526220000E+00 xcart3 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 3.0789330000E+00 8.2104880000E+00 6.1578660000E+00 8.2104880000E+00 7.1841770000E+00 4.1052440000E+00 7.1841770000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 1.0263110000E+00 7.1841770000E+00 2.0526220000E+00 4.1052440000E+00 2.0526220000E+00 3.0789330000E+00 6.1578660000E+00 3.0789330000E+00 8.2104880000E+00 xcart4 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 4.1052440000E+00 8.2104880000E+00 8.2104880000E+00 9.2367990000E+00 7.1841770000E+00 7.1841770000E+00 6.1578660000E+00 3.0789330000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 6.1578660000E+00 2.0526220000E+00 2.0526220000E+00 1.0263110000E+00 3.0789330000E+00 3.0789330000E+00 4.1052440000E+00 7.1841770000E+00 8.2104880000E+00 xred1 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 4.0000000000E-01 8.0000000000E-01 8.0000000000E-01 9.0000000000E-01 7.0000000000E-01 7.0000000000E-01 6.0000000000E-01 3.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 6.0000000000E-01 2.0000000000E-01 2.0000000000E-01 1.0000000000E-01 3.0000000000E-01 3.0000000000E-01 4.0000000000E-01 7.0000000000E-01 8.0000000000E-01 xred2 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 7.0000000000E-01 2.0000000000E-01 6.0000000000E-01 8.0000000000E-01 7.0000000000E-01 4.0000000000E-01 3.0000000000E-01 8.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 1.0000000000E-01 3.0000000000E-01 8.0000000000E-01 4.0000000000E-01 2.0000000000E-01 3.0000000000E-01 6.0000000000E-01 7.0000000000E-01 2.0000000000E-01 xred3 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 3.0000000000E-01 8.0000000000E-01 6.0000000000E-01 8.0000000000E-01 7.0000000000E-01 4.0000000000E-01 7.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 1.0000000000E-01 7.0000000000E-01 2.0000000000E-01 4.0000000000E-01 2.0000000000E-01 3.0000000000E-01 6.0000000000E-01 3.0000000000E-01 8.0000000000E-01 xred4 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 4.0000000000E-01 8.0000000000E-01 8.0000000000E-01 9.0000000000E-01 7.0000000000E-01 7.0000000000E-01 6.0000000000E-01 3.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 6.0000000000E-01 2.0000000000E-01 2.0000000000E-01 1.0000000000E-01 3.0000000000E-01 3.0000000000E-01 4.0000000000E-01 7.0000000000E-01 8.0000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 --- 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/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - 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= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -1.12889026E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 7.1118910553961 7.112E+00 2.298E-02 9.415E+00 prteigrs : about to open file t92o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37118 Average Vxc (hartree)= -0.34172 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.30868 -0.27950 -0.16136 -0.14609 -0.07733 -0.06129 0.00501 0.02115 0.10908 0.11788 0.16497 0.16628 0.20536 0.23357 0.32115 0.37118 Fermi (or HOMO) energy (eV) = 10.10029 Average Vxc (eV)= -9.29858 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.93813330E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.90137495E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.72837283E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 2.298E-02 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: 7.112E+00, res2: 9.415E+00, residm: 2.298E-02, diffor: null, } etotal : 7.11189106E+00 entropy : 0.00000000E+00 fermie : 3.71178954E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.93813330E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.90137495E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.72837283E-03, ] pressure_GPa: 3.8588E+02 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 4.0000E-01, 8.0000E-01, 8.0000E-01, Si] - [ 9.0000E-01, 7.0000E-01, 7.0000E-01, Si] - [ 6.0000E-01, 3.0000E-01, 2.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 6.0000E-01, 2.0000E-01, 2.0000E-01, Si] - [ 1.0000E-01, 3.0000E-01, 3.0000E-01, Si] - [ 4.0000E-01, 7.0000E-01, 8.0000E-01, Si] cartesian_forces: # hartree/bohr - [ 2.82509246E-03, -1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, 1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, -1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, 1.46922614E+01, -4.19211592E-02, ] - [ -2.82509246E-03, 1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, -1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, 1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, -1.46922614E+01, 4.19211592E-02, ] force_length_stats: {min: 1.46923215E+01, max: 1.46923215E+01, mean: 1.46923215E+01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70295483 2 2.00000 1.70295483 3 2.00000 1.70295483 4 2.00000 1.70295483 5 2.00000 1.70295483 6 2.00000 1.70295483 7 2.00000 1.70295483 8 2.00000 1.70295483 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.363E-03; max= 22.976E-03 0.0000 0.0000 0.0000 1 2.29759E-02 kpt; spin; max resid(k); each band: 1.82E-02 1.25E-02 2.30E-02 2.13E-02 1.14E-02 9.75E-03 2.69E-03 7.70E-03 4.93E-03 1.05E-02 1.23E-02 1.05E-02 1.32E-02 1.05E-02 1.89E-02 1.04E-02 reduced coordinates (array xred) for 8 atoms 0.100000000000 0.200000000000 0.300000000000 0.400000000000 0.800000000000 0.800000000000 0.900000000000 0.700000000000 0.700000000000 0.600000000000 0.300000000000 0.200000000000 0.900000000000 0.800000000000 0.700000000000 0.600000000000 0.200000000000 0.200000000000 0.100000000000 0.300000000000 0.300000000000 0.400000000000 0.700000000000 0.800000000000 rms dE/dt= 8.7058E+01; max dE/dt= 1.5079E+02; dE/dt below (all hartree) 1 -0.028994234639 150.788294921307 -0.430241468255 2 0.028994234639 -150.788294921307 -0.430241468255 3 0.028994234639 150.788294921307 0.430241468255 4 -0.028994234639 -150.788294921307 0.430241468255 5 0.028994234639 -150.788294921307 0.430241468255 6 -0.028994234639 150.788294921307 0.430241468255 7 -0.028994234639 -150.788294921307 -0.430241468255 8 0.028994234639 150.788294921307 -0.430241468255 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 2.17240156050085 4.34480312100169 4.34480312100169 3 4.88790351112690 3.80170273087648 3.80170273087648 4 3.25860234075127 1.62930117037563 1.08620078025042 5 4.88790351112690 4.34480312100169 3.80170273087648 6 3.25860234075127 1.08620078025042 1.08620078025042 7 0.54310039012521 1.62930117037563 1.62930117037563 8 2.17240156050085 3.80170273087648 4.34480312100169 cartesian forces (hartree/bohr) at end: 1 0.00282509245627 -14.69226140237282 0.04192115920564 2 -0.00282509245627 14.69226140237282 0.04192115920564 3 -0.00282509245627 -14.69226140237282 -0.04192115920564 4 0.00282509245627 14.69226140237282 -0.04192115920564 5 -0.00282509245627 14.69226140237283 -0.04192115920564 6 0.00282509245627 -14.69226140237283 -0.04192115920564 7 0.00282509245627 14.69226140237283 0.04192115920564 8 -0.00282509245627 -14.69226140237283 0.04192115920564 frms,max,avg= 8.4826158E+00 1.4692261E+01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.14527208281005 -755.50639426949783 2.15567249776397 2 -0.14527208281005 755.50639426949783 2.15567249776397 3 -0.14527208281005 -755.50639426949783 -2.15567249776397 4 0.14527208281005 755.50639426949783 -2.15567249776397 5 -0.14527208281005 755.50639426949806 -2.15567249776397 6 0.14527208281005 -755.50639426949806 -2.15567249776397 7 0.14527208281005 755.50639426949806 2.15567249776397 8 -0.14527208281005 -755.50639426949806 2.15567249776397 frms,max,avg= 4.3619360E+02 7.5550639E+02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t92o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.37118 Average Vxc (hartree)= -0.34172 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.30868 -0.27950 -0.16136 -0.14609 -0.07733 -0.06129 0.00501 0.02115 0.10908 0.11788 0.16497 0.16628 0.20536 0.23357 0.32115 0.37118 Fermi (or HOMO) energy (eV) = 10.10029 Average Vxc (eV)= -9.29858 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 Total charge density [el/Bohr^3] ) Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000 )Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000 ) Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000 )Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.14218868496939E+01 hartree : 2.46239380525958E+00 xc : -9.33292298581149E+00 Ewald energy : 8.48496857600679E+00 psp_core : -1.04427474204814E+00 local_psp : -1.93534179830177E+01 non_local_psp : 1.44732575353132E+01 total_energy : 7.11189105539614E+00 total_energy_eV : 1.93524397478885E+02 band_energy : 1.36273950909974E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.290330866739 154.650939878003 -0.766994394339 2 0.290330866739 -154.650939878003 -0.766994394339 3 0.290330866739 154.650939878003 0.766994394339 4 -0.290330866739 -154.650939878003 0.766994394339 5 0.290330866739 -154.650939878003 0.766994394339 6 -0.290330866739 154.650939878003 0.766994394339 7 -0.290330866739 -154.650939878003 -0.766994394339 8 0.290330866739 154.650939878003 -0.766994394339 nonlocal contribution to red. grads 1 -0.022350533626 -0.392903626966 -0.126402248703 2 0.022350533626 0.392903626966 -0.126402248703 3 0.022350533626 -0.392903626966 0.126402248703 4 -0.022350533626 0.392903626966 0.126402248703 5 0.022350533626 0.392903626966 0.126402248703 6 -0.022350533626 -0.392903626966 0.126402248703 7 -0.022350533626 0.392903626966 -0.126402248703 8 0.022350533626 -0.392903626966 -0.126402248703 local psp contribution to red. grads 1 0.288783327633 -3.019861544641 0.211548265677 2 -0.288783327633 3.019861544641 0.211548265677 3 -0.288783327633 -3.019861544641 -0.211548265677 4 0.288783327633 3.019861544641 -0.211548265677 5 -0.288783327633 3.019861544641 -0.211548265677 6 0.288783327633 -3.019861544641 -0.211548265677 7 0.288783327633 3.019861544641 0.211548265677 8 -0.288783327633 -3.019861544641 0.211548265677 residual contribution to red. grads 1 -0.005096161907 -0.449879785090 0.251606909110 2 0.005096161907 0.449879785090 0.251606909110 3 0.005096161907 -0.449879785090 -0.251606909110 4 -0.005096161907 0.449879785090 -0.251606909110 5 0.005096161907 0.449879785090 -0.251606909110 6 -0.005096161907 -0.449879785090 -0.251606909110 7 -0.005096161907 0.449879785090 0.251606909110 8 0.005096161907 -0.449879785090 0.251606909110 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.93813330E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.90137495E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.72837283E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.8588E+02 GPa] - sigma(1 1)= 8.64428514E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.44203405E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.97955530E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -28.225913442338 -2.823E+01 1.168E-02 2.048E+00 prteigrs : about to open file t92o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.30559 Average Vxc (hartree)= -0.34788 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20605 -0.15468 -0.07365 -0.02850 0.03457 0.03629 0.09903 0.09922 0.17760 0.18032 0.19357 0.20670 0.23758 0.24410 0.24785 0.30559 Fermi (or HOMO) energy (eV) = 8.31543 Average Vxc (eV)= -9.46636 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.60698 -4.20910 -2.00425 -0.77549 0.94060 0.98750 2.69472 2.69997 4.83266 4.90685 5.26734 5.62447 6.46489 6.64232 6.74446 8.31543 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.29040373E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.29129585E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35501639E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 1.168E-02 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -2.823E+01, res2: 2.048E+00, residm: 1.168E-02, diffor: null, } etotal : -2.82259134E+01 entropy : 0.00000000E+00 fermie : 3.05586319E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -7.29040373E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.29129585E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.35501639E-03, ] pressure_GPa: 6.3166E+00 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 7.0000E-01, 2.0000E-01, Si] - [ 6.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 4.0000E-01, 3.0000E-01, 8.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 1.0000E-01, 3.0000E-01, 8.0000E-01, Si] - [ 4.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 6.0000E-01, 7.0000E-01, 2.0000E-01, Si] cartesian_forces: # hartree/bohr - [ -8.25602015E-01, 5.45236429E-03, -1.74144558E-03, ] - [ 8.25602015E-01, 5.45236429E-03, 1.74144558E-03, ] - [ -8.25602015E-01, -5.45236429E-03, 1.74144558E-03, ] - [ 8.25602015E-01, -5.45236429E-03, -1.74144558E-03, ] - [ 8.25602015E-01, -5.45236429E-03, 1.74144558E-03, ] - [ -8.25602015E-01, -5.45236429E-03, -1.74144558E-03, ] - [ 8.25602015E-01, 5.45236429E-03, -1.74144558E-03, ] - [ -8.25602015E-01, 5.45236429E-03, 1.74144558E-03, ] force_length_stats: {min: 8.25621855E-01, max: 8.25621855E-01, mean: 8.25621855E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.29724640 2 2.00000 1.29724640 3 2.00000 1.29724640 4 2.00000 1.29724640 5 2.00000 1.29724640 6 2.00000 1.29724640 7 2.00000 1.29724640 8 2.00000 1.29724640 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 39.426E-04; max= 11.680E-03 0.0000 0.0000 0.0000 1 1.16802E-02 kpt; spin; max resid(k); each band: 5.53E-03 5.72E-03 1.17E-02 4.74E-03 4.35E-04 4.00E-03 1.01E-03 2.95E-03 2.20E-03 2.23E-03 1.98E-03 2.43E-03 1.51E-03 3.86E-03 7.97E-03 4.84E-03 reduced coordinates (array xred) for 8 atoms 0.100000000000 0.200000000000 0.300000000000 0.900000000000 0.700000000000 0.200000000000 0.600000000000 0.800000000000 0.700000000000 0.400000000000 0.300000000000 0.800000000000 0.900000000000 0.800000000000 0.700000000000 0.100000000000 0.300000000000 0.800000000000 0.400000000000 0.200000000000 0.300000000000 0.600000000000 0.700000000000 0.200000000000 rms dE/dt= 4.8921E+00; max dE/dt= 8.4732E+00; dE/dt below (all hartree) 1 8.473244291824 -0.055958214496 0.017872647567 2 -8.473244291824 -0.055958214496 -0.017872647567 3 8.473244291824 0.055958214496 -0.017872647567 4 -8.473244291824 0.055958214496 0.017872647567 5 -8.473244291824 0.055958214496 -0.017872647567 6 8.473244291824 0.055958214496 0.017872647567 7 -8.473244291824 -0.055958214496 0.017872647567 8 8.473244291824 -0.055958214496 -0.017872647567 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 4.88790351112690 3.80170273087648 1.08620078025042 3 3.25860234075127 4.34480312100169 3.80170273087648 4 2.17240156050085 1.62930117037563 4.34480312100169 5 4.88790351112690 4.34480312100169 3.80170273087648 6 0.54310039012521 1.62930117037563 4.34480312100169 7 2.17240156050085 1.08620078025042 1.62930117037563 8 3.25860234075127 3.80170273087648 1.08620078025042 cartesian forces (hartree/bohr) at end: 1 -0.82560201457689 0.00545236429274 -0.00174144558200 2 0.82560201457689 0.00545236429274 0.00174144558200 3 -0.82560201457689 -0.00545236429274 0.00174144558200 4 0.82560201457689 -0.00545236429274 -0.00174144558200 5 0.82560201457689 -0.00545236429274 0.00174144558200 6 -0.82560201457689 -0.00545236429274 -0.00174144558200 7 0.82560201457689 0.00545236429274 -0.00174144558200 8 -0.82560201457689 0.00545236429274 0.00174144558200 frms,max,avg= 4.7667300E-01 8.2560201E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -42.45415896520100 0.28037182120841 -0.08954872476352 2 42.45415896520100 0.28037182120841 0.08954872476352 3 -42.45415896520100 -0.28037182120841 0.08954872476352 4 42.45415896520100 -0.28037182120841 -0.08954872476352 5 42.45415896520100 -0.28037182120841 0.08954872476352 6 -42.45415896520100 -0.28037182120841 -0.08954872476352 7 42.45415896520100 0.28037182120841 -0.08954872476352 8 -42.45415896520100 0.28037182120841 0.08954872476352 frms,max,avg= 2.4511509E+01 4.2454159E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t92o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.30559 Average Vxc (hartree)= -0.34788 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20605 -0.15468 -0.07365 -0.02850 0.03457 0.03629 0.09903 0.09922 0.17760 0.18032 0.19357 0.20670 0.23758 0.24410 0.24785 0.30559 Fermi (or HOMO) energy (eV) = 8.31543 Average Vxc (eV)= -9.46636 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.60698 -4.20910 -2.00425 -0.77549 0.94060 0.98750 2.69472 2.69997 4.83266 4.90685 5.26734 5.62447 6.46489 6.64232 6.74446 8.31543 Total charge density [el/Bohr^3] ) Maximum= 5.7844E-02 at reduced coord. 0.3000 0.3000 0.8000 )Next maximum= 5.7844E-02 at reduced coord. 0.2000 0.3000 0.8000 ) Minimum= 5.9222E-03 at reduced coord. 0.7000 0.1000 0.0000 )Next minimum= 5.9222E-03 at reduced coord. 0.8000 0.1000 0.0000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 1.00604321851211E+01 hartree : 1.26508414057161E+00 xc : -9.05496579743266E+00 Ewald energy : -3.11843049388923E+01 psp_core : -1.04427474204814E+00 local_psp : -9.61759203968812E+00 non_local_psp : 1.13497077500302E+01 total_energy : -2.82259134423383E+01 total_energy_eV : -7.68066165478602E+02 band_energy : 3.19905648648037E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 13.398061886571 0.592726468211 0.028269226126 2 -13.398061886571 0.592726468211 -0.028269226126 3 13.398061886571 -0.592726468211 -0.028269226126 4 -13.398061886571 -0.592726468211 0.028269226126 5 -13.398061886571 -0.592726468211 -0.028269226126 6 13.398061886571 -0.592726468211 0.028269226126 7 -13.398061886571 0.592726468211 0.028269226126 8 13.398061886571 0.592726468211 -0.028269226126 nonlocal contribution to red. grads 1 2.771918942513 -0.109805968622 0.160803972787 2 -2.771918942513 -0.109805968622 -0.160803972787 3 2.771918942513 0.109805968622 -0.160803972787 4 -2.771918942513 0.109805968622 0.160803972787 5 -2.771918942513 0.109805968622 -0.160803972787 6 2.771918942513 0.109805968622 0.160803972787 7 -2.771918942513 -0.109805968622 0.160803972787 8 2.771918942513 -0.109805968622 -0.160803972787 local psp contribution to red. grads 1 -7.224831835939 -0.585684315696 -0.131822869095 2 7.224831835939 -0.585684315696 0.131822869095 3 -7.224831835939 0.585684315696 0.131822869095 4 7.224831835939 0.585684315696 -0.131822869095 5 7.224831835939 0.585684315696 0.131822869095 6 -7.224831835939 0.585684315696 -0.131822869095 7 7.224831835939 -0.585684315696 -0.131822869095 8 -7.224831835939 -0.585684315696 0.131822869095 residual contribution to red. grads 1 -0.471904701320 0.046805601610 -0.039377682250 2 0.471904701320 0.046805601610 0.039377682250 3 -0.471904701320 -0.046805601610 0.039377682250 4 0.471904701320 -0.046805601610 -0.039377682250 5 0.471904701320 -0.046805601610 0.039377682250 6 -0.471904701320 -0.046805601610 -0.039377682250 7 0.471904701320 0.046805601610 -0.039377682250 8 -0.471904701320 0.046805601610 0.039377682250 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.29040373E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.29129585E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35501639E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 6.3166E+00 GPa] - sigma(1 1)= -2.14491047E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.68332506E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.87079736E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -28.123472558149 -2.812E+01 1.348E-02 2.273E+00 prteigrs : about to open file t92o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.33034 Average Vxc (hartree)= -0.34859 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20604 -0.15455 -0.07340 -0.02856 0.03458 0.03626 0.09855 0.09915 0.17764 0.17961 0.19392 0.20783 0.23860 0.24588 0.26958 0.33034 Fermi (or HOMO) energy (eV) = 8.98902 Average Vxc (eV)= -9.48552 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.60655 -4.20556 -1.99736 -0.77716 0.94087 0.98674 2.68172 2.69802 4.83377 4.88741 5.27672 5.65526 6.49265 6.69079 7.33560 8.98902 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.84465501E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.87408335E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.12814171E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 1.348E-02 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -2.812E+01, res2: 2.273E+00, residm: 1.348E-02, diffor: null, } etotal : -2.81234726E+01 entropy : 0.00000000E+00 fermie : 3.30340410E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.84465501E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.87408335E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.12814171E-03, ] pressure_GPa: 8.2617E+00 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 9.0000E-01, 3.0000E-01, 8.0000E-01, Si] - [ 6.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 4.0000E-01, 7.0000E-01, 2.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 1.0000E-01, 7.0000E-01, 2.0000E-01, Si] - [ 4.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 6.0000E-01, 3.0000E-01, 8.0000E-01, Si] cartesian_forces: # hartree/bohr - [ -8.30252785E-01, 4.06385942E-03, 4.09453047E-04, ] - [ 8.30252785E-01, -4.06385942E-03, 4.09453047E-04, ] - [ -8.30252785E-01, -4.06385942E-03, -4.09453047E-04, ] - [ 8.30252785E-01, 4.06385942E-03, -4.09453047E-04, ] - [ 8.30252785E-01, -4.06385942E-03, -4.09453047E-04, ] - [ -8.30252785E-01, 4.06385942E-03, -4.09453047E-04, ] - [ 8.30252785E-01, 4.06385942E-03, 4.09453047E-04, ] - [ -8.30252785E-01, -4.06385942E-03, 4.09453047E-04, ] force_length_stats: {min: 8.30262831E-01, max: 8.30262831E-01, mean: 8.30262831E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.30006206 2 2.00000 1.30006206 3 2.00000 1.30006206 4 2.00000 1.30006206 5 2.00000 1.30006206 6 2.00000 1.30006206 7 2.00000 1.30006206 8 2.00000 1.30006206 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 41.138E-04; max= 13.479E-03 0.0000 0.0000 0.0000 1 1.34787E-02 kpt; spin; max resid(k); each band: 7.90E-03 4.93E-03 1.24E-02 2.54E-03 9.08E-04 4.04E-03 1.19E-03 3.08E-03 1.32E-03 1.15E-03 9.95E-04 3.91E-03 2.38E-03 1.81E-03 3.83E-03 1.35E-02 reduced coordinates (array xred) for 8 atoms 0.100000000000 0.200000000000 0.300000000000 0.900000000000 0.300000000000 0.800000000000 0.600000000000 0.800000000000 0.700000000000 0.400000000000 0.700000000000 0.200000000000 0.900000000000 0.800000000000 0.700000000000 0.100000000000 0.700000000000 0.200000000000 0.400000000000 0.200000000000 0.300000000000 0.600000000000 0.300000000000 0.800000000000 rms dE/dt= 4.9196E+00; max dE/dt= 8.5210E+00; dE/dt below (all hartree) 1 8.520975655236 -0.041707836268 -0.004202261658 2 -8.520975655236 0.041707836268 -0.004202261658 3 8.520975655236 0.041707836268 0.004202261658 4 -8.520975655236 -0.041707836268 0.004202261658 5 -8.520975655236 0.041707836268 0.004202261658 6 8.520975655236 -0.041707836268 0.004202261658 7 -8.520975655236 -0.041707836268 -0.004202261658 8 8.520975655236 0.041707836268 -0.004202261658 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 4.88790351112690 1.62930117037563 4.34480312100169 3 3.25860234075127 4.34480312100169 3.80170273087648 4 2.17240156050085 3.80170273087648 1.08620078025042 5 4.88790351112690 4.34480312100169 3.80170273087648 6 0.54310039012521 3.80170273087648 1.08620078025042 7 2.17240156050085 1.08620078025042 1.62930117037563 8 3.25860234075127 1.62930117037563 4.34480312100169 cartesian forces (hartree/bohr) at end: 1 -0.83025278451034 0.00406385942157 0.00040945304669 2 0.83025278451034 -0.00406385942157 0.00040945304669 3 -0.83025278451034 -0.00406385942157 -0.00040945304669 4 0.83025278451034 0.00406385942157 -0.00040945304669 5 0.83025278451034 -0.00406385942157 -0.00040945304669 6 -0.83025278451034 0.00406385942157 -0.00040945304669 7 0.83025278451034 0.00406385942157 0.00040945304669 8 -0.83025278451034 -0.00406385942157 0.00040945304669 frms,max,avg= 4.7935247E-01 8.3025278E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -42.69331115061126 0.20897203598023 0.02105492044137 2 42.69331115061127 -0.20897203598023 0.02105492044137 3 -42.69331115061127 -0.20897203598023 -0.02105492044137 4 42.69331115061126 0.20897203598023 -0.02105492044137 5 42.69331115061126 -0.20897203598023 -0.02105492044137 6 -42.69331115061126 0.20897203598023 -0.02105492044137 7 42.69331115061126 0.20897203598023 0.02105492044137 8 -42.69331115061126 -0.20897203598023 0.02105492044137 frms,max,avg= 2.4649293E+01 4.2693311E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t92o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.33034 Average Vxc (hartree)= -0.34859 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20604 -0.15455 -0.07340 -0.02856 0.03458 0.03626 0.09855 0.09915 0.17764 0.17961 0.19392 0.20783 0.23860 0.24588 0.26958 0.33034 Fermi (or HOMO) energy (eV) = 8.98902 Average Vxc (eV)= -9.48552 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.60655 -4.20556 -1.99736 -0.77716 0.94087 0.98674 2.68172 2.69802 4.83377 4.88741 5.27672 5.65526 6.49265 6.69079 7.33560 8.98902 Total charge density [el/Bohr^3] ) Maximum= 5.8800E-02 at reduced coord. 0.8000 0.3000 0.8000 )Next maximum= 5.8800E-02 at reduced coord. 0.7000 0.3000 0.8000 ) Minimum= 6.1213E-03 at reduced coord. 0.7000 0.0000 0.1000 )Next minimum= 6.1213E-03 at reduced coord. 0.8000 0.0000 0.1000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 1.01339039309924E+01 hartree : 1.17773955610079E+00 xc : -9.03504332798819E+00 Ewald energy : -3.11843049388923E+01 psp_core : -1.04427474204814E+00 local_psp : -9.54533441948387E+00 non_local_psp : 1.13738413831705E+01 total_energy : -2.81234725581488E+01 total_energy_eV : -7.65278607255964E+02 band_energy : 3.29876191141263E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 13.398061886571 -0.028269226126 -0.592726468211 2 -13.398061886571 0.028269226126 -0.592726468211 3 13.398061886571 0.028269226126 0.592726468211 4 -13.398061886571 -0.028269226126 0.592726468211 5 -13.398061886571 0.028269226126 0.592726468211 6 13.398061886571 -0.028269226126 0.592726468211 7 -13.398061886571 -0.028269226126 -0.592726468211 8 13.398061886571 0.028269226126 -0.592726468211 nonlocal contribution to red. grads 1 2.804309109883 -0.008235201781 0.181286311565 2 -2.804309109883 0.008235201781 0.181286311565 3 2.804309109883 0.008235201781 -0.181286311565 4 -2.804309109883 -0.008235201781 -0.181286311565 5 -2.804309109883 0.008235201781 -0.181286311565 6 2.804309109883 -0.008235201781 -0.181286311565 7 -2.804309109883 -0.008235201781 0.181286311565 8 2.804309109883 0.008235201781 0.181286311565 local psp contribution to red. grads 1 -7.126712130497 -0.032755347845 0.408665242409 2 7.126712130497 0.032755347845 0.408665242409 3 -7.126712130497 0.032755347845 -0.408665242409 4 7.126712130497 -0.032755347845 -0.408665242409 5 7.126712130497 0.032755347845 -0.408665242409 6 -7.126712130497 -0.032755347845 -0.408665242409 7 7.126712130497 -0.032755347845 0.408665242409 8 -7.126712130497 0.032755347845 0.408665242409 residual contribution to red. grads 1 -0.554683210721 0.027551939483 -0.001427347421 2 0.554683210721 -0.027551939483 -0.001427347421 3 -0.554683210721 -0.027551939483 0.001427347421 4 0.554683210721 0.027551939483 0.001427347421 5 0.554683210721 -0.027551939483 0.001427347421 6 -0.554683210721 0.027551939483 0.001427347421 7 0.554683210721 0.027551939483 -0.001427347421 8 -0.554683210721 -0.027551939483 -0.001427347421 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.84465501E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.87408335E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.12814171E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 8.2617E+00 GPa] - sigma(1 1)= -2.01376669E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.45584373E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.20330911E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 7.1118910553961 7.112E+00 2.298E-02 9.415E+00 prteigrs : about to open file t92o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.37118 Average Vxc (hartree)= -0.34172 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.30868 -0.27950 -0.16136 -0.14609 -0.07733 -0.06129 0.00501 0.02115 0.10908 0.11788 0.16497 0.16628 0.20536 0.23357 0.32115 0.37118 Fermi (or HOMO) energy (eV) = 10.10029 Average Vxc (eV)= -9.29858 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.93813330E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.90137495E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.72837283E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 2.298E-02 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: 7.112E+00, res2: 9.415E+00, residm: 2.298E-02, diffor: null, } etotal : 7.11189106E+00 entropy : 0.00000000E+00 fermie : 3.71178954E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.93813330E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.90137495E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.72837283E-03, ] pressure_GPa: 3.8588E+02 xred : - [ 1.0000E-01, 2.0000E-01, 3.0000E-01, Si] - [ 4.0000E-01, 8.0000E-01, 8.0000E-01, Si] - [ 9.0000E-01, 7.0000E-01, 7.0000E-01, Si] - [ 6.0000E-01, 3.0000E-01, 2.0000E-01, Si] - [ 9.0000E-01, 8.0000E-01, 7.0000E-01, Si] - [ 6.0000E-01, 2.0000E-01, 2.0000E-01, Si] - [ 1.0000E-01, 3.0000E-01, 3.0000E-01, Si] - [ 4.0000E-01, 7.0000E-01, 8.0000E-01, Si] cartesian_forces: # hartree/bohr - [ 2.82509246E-03, -1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, 1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, -1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, 1.46922614E+01, -4.19211592E-02, ] - [ -2.82509246E-03, 1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, -1.46922614E+01, -4.19211592E-02, ] - [ 2.82509246E-03, 1.46922614E+01, 4.19211592E-02, ] - [ -2.82509246E-03, -1.46922614E+01, 4.19211592E-02, ] force_length_stats: {min: 1.46923215E+01, max: 1.46923215E+01, mean: 1.46923215E+01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.70295483 2 2.00000 1.70295483 3 2.00000 1.70295483 4 2.00000 1.70295483 5 2.00000 1.70295483 6 2.00000 1.70295483 7 2.00000 1.70295483 8 2.00000 1.70295483 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.363E-03; max= 22.976E-03 0.0000 0.0000 0.0000 1 2.29759E-02 kpt; spin; max resid(k); each band: 1.82E-02 1.25E-02 2.30E-02 2.13E-02 1.14E-02 9.75E-03 2.69E-03 7.70E-03 4.93E-03 1.05E-02 1.23E-02 1.05E-02 1.32E-02 1.05E-02 1.89E-02 1.04E-02 reduced coordinates (array xred) for 8 atoms 0.100000000000 0.200000000000 0.300000000000 0.400000000000 0.800000000000 0.800000000000 0.900000000000 0.700000000000 0.700000000000 0.600000000000 0.300000000000 0.200000000000 0.900000000000 0.800000000000 0.700000000000 0.600000000000 0.200000000000 0.200000000000 0.100000000000 0.300000000000 0.300000000000 0.400000000000 0.700000000000 0.800000000000 rms dE/dt= 8.7058E+01; max dE/dt= 1.5079E+02; dE/dt below (all hartree) 1 -0.028994234639 150.788294921307 -0.430241468255 2 0.028994234639 -150.788294921307 -0.430241468255 3 0.028994234639 150.788294921307 0.430241468255 4 -0.028994234639 -150.788294921307 0.430241468255 5 0.028994234639 -150.788294921307 0.430241468255 6 -0.028994234639 150.788294921307 0.430241468255 7 -0.028994234639 -150.788294921307 -0.430241468255 8 0.028994234639 150.788294921307 -0.430241468255 cartesian coordinates (angstrom) at end: 1 0.54310039012521 1.08620078025042 1.62930117037563 2 2.17240156050085 4.34480312100169 4.34480312100169 3 4.88790351112690 3.80170273087648 3.80170273087648 4 3.25860234075127 1.62930117037563 1.08620078025042 5 4.88790351112690 4.34480312100169 3.80170273087648 6 3.25860234075127 1.08620078025042 1.08620078025042 7 0.54310039012521 1.62930117037563 1.62930117037563 8 2.17240156050085 3.80170273087648 4.34480312100169 cartesian forces (hartree/bohr) at end: 1 0.00282509245627 -14.69226140237282 0.04192115920564 2 -0.00282509245627 14.69226140237282 0.04192115920564 3 -0.00282509245627 -14.69226140237282 -0.04192115920564 4 0.00282509245627 14.69226140237282 -0.04192115920564 5 -0.00282509245627 14.69226140237283 -0.04192115920564 6 0.00282509245627 -14.69226140237283 -0.04192115920564 7 0.00282509245627 14.69226140237283 0.04192115920564 8 -0.00282509245627 -14.69226140237283 0.04192115920564 frms,max,avg= 8.4826158E+00 1.4692261E+01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.14527208281005 -755.50639426949783 2.15567249776397 2 -0.14527208281005 755.50639426949783 2.15567249776397 3 -0.14527208281005 -755.50639426949783 -2.15567249776397 4 0.14527208281005 755.50639426949783 -2.15567249776397 5 -0.14527208281005 755.50639426949806 -2.15567249776397 6 0.14527208281005 -755.50639426949806 -2.15567249776397 7 0.14527208281005 755.50639426949806 2.15567249776397 8 -0.14527208281005 -755.50639426949806 2.15567249776397 frms,max,avg= 4.3619360E+02 7.5550639E+02 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t92o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.37118 Average Vxc (hartree)= -0.34172 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.30868 -0.27950 -0.16136 -0.14609 -0.07733 -0.06129 0.00501 0.02115 0.10908 0.11788 0.16497 0.16628 0.20536 0.23357 0.32115 0.37118 Fermi (or HOMO) energy (eV) = 10.10029 Average Vxc (eV)= -9.29858 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.39967 -7.60555 -4.39089 -3.97532 -2.10438 -1.66775 0.13621 0.57545 2.96813 3.20774 4.48915 4.52475 5.58822 6.35567 8.73896 10.10029 Total charge density [el/Bohr^3] ) Maximum= 6.3848E-02 at reduced coord. 0.4000 0.8000 0.9000 )Next maximum= 6.3848E-02 at reduced coord. 0.4000 0.7000 0.9000 ) Minimum= 6.0780E-03 at reduced coord. 0.2000 0.7000 0.2000 )Next minimum= 6.0780E-03 at reduced coord. 0.2000 0.8000 0.2000 Integrated= 3.2000E+01 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 1.14218868496939E+01 hartree : 2.46239380525958E+00 xc : -9.33292298581149E+00 Ewald energy : 8.48496857600679E+00 psp_core : -1.04427474204814E+00 local_psp : -1.93534179830177E+01 non_local_psp : 1.44732575353132E+01 total_energy : 7.11189105539614E+00 total_energy_eV : 1.93524397478885E+02 band_energy : 1.36273950909974E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.290330866739 154.650939878003 -0.766994394339 2 0.290330866739 -154.650939878003 -0.766994394339 3 0.290330866739 154.650939878003 0.766994394339 4 -0.290330866739 -154.650939878003 0.766994394339 5 0.290330866739 -154.650939878003 0.766994394339 6 -0.290330866739 154.650939878003 0.766994394339 7 -0.290330866739 -154.650939878003 -0.766994394339 8 0.290330866739 154.650939878003 -0.766994394339 nonlocal contribution to red. grads 1 -0.022350533626 -0.392903626966 -0.126402248703 2 0.022350533626 0.392903626966 -0.126402248703 3 0.022350533626 -0.392903626966 0.126402248703 4 -0.022350533626 0.392903626966 0.126402248703 5 0.022350533626 0.392903626966 0.126402248703 6 -0.022350533626 -0.392903626966 0.126402248703 7 -0.022350533626 0.392903626966 -0.126402248703 8 0.022350533626 -0.392903626966 -0.126402248703 local psp contribution to red. grads 1 0.288783327633 -3.019861544641 0.211548265677 2 -0.288783327633 3.019861544641 0.211548265677 3 -0.288783327633 -3.019861544641 -0.211548265677 4 0.288783327633 3.019861544641 -0.211548265677 5 -0.288783327633 3.019861544641 -0.211548265677 6 0.288783327633 -3.019861544641 -0.211548265677 7 0.288783327633 3.019861544641 0.211548265677 8 -0.288783327633 -3.019861544641 0.211548265677 residual contribution to red. grads 1 -0.005096161907 -0.449879785090 0.251606909110 2 0.005096161907 0.449879785090 0.251606909110 3 0.005096161907 -0.449879785090 -0.251606909110 4 -0.005096161907 0.449879785090 -0.251606909110 5 0.005096161907 0.449879785090 -0.251606909110 6 -0.005096161907 -0.449879785090 -0.251606909110 7 -0.005096161907 0.449879785090 0.251606909110 8 0.005096161907 -0.449879785090 0.251606909110 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.93813330E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.90137495E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.72837283E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.8588E+02 GPa] - sigma(1 1)= 8.64428514E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.44203405E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.97955530E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 etotal1 7.1118910554E+00 etotal2 -2.8225913442E+01 etotal3 -2.8123472558E+01 etotal4 7.1118910554E+00 fcart1 2.8250924563E-03 -1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 -1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 1.4692261402E+01 -4.1921159206E-02 -2.8250924563E-03 1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 -1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 -1.4692261402E+01 4.1921159206E-02 fcart2 -8.2560201458E-01 5.4523642927E-03 -1.7414455820E-03 8.2560201458E-01 5.4523642927E-03 1.7414455820E-03 -8.2560201458E-01 -5.4523642927E-03 1.7414455820E-03 8.2560201458E-01 -5.4523642927E-03 -1.7414455820E-03 8.2560201458E-01 -5.4523642927E-03 1.7414455820E-03 -8.2560201458E-01 -5.4523642927E-03 -1.7414455820E-03 8.2560201458E-01 5.4523642927E-03 -1.7414455820E-03 -8.2560201458E-01 5.4523642927E-03 1.7414455820E-03 fcart3 -8.3025278451E-01 4.0638594216E-03 4.0945304669E-04 8.3025278451E-01 -4.0638594216E-03 4.0945304669E-04 -8.3025278451E-01 -4.0638594216E-03 -4.0945304669E-04 8.3025278451E-01 4.0638594216E-03 -4.0945304669E-04 8.3025278451E-01 -4.0638594216E-03 -4.0945304669E-04 -8.3025278451E-01 4.0638594216E-03 -4.0945304669E-04 8.3025278451E-01 4.0638594216E-03 4.0945304669E-04 -8.3025278451E-01 -4.0638594216E-03 4.0945304669E-04 fcart4 2.8250924563E-03 -1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 -1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 1.4692261402E+01 -4.1921159206E-02 -2.8250924563E-03 1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 -1.4692261402E+01 -4.1921159206E-02 2.8250924563E-03 1.4692261402E+01 4.1921159206E-02 -2.8250924563E-03 -1.4692261402E+01 4.1921159206E-02 - fftalg 312 intxc 1 istwfk 2 jdtset 1 2 3 4 kptopt 0 P mkmem 1 natom 8 nband 16 ndtset 4 ngfft 10 10 10 nkpt 1 nline 1 nstep 1 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 prtvol 10 spgroup 62 strten1 2.9381332953E-03 -4.9013749456E-02 6.7283728313E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -7.2904037284E-03 3.2912958457E-03 3.3550163933E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -6.8446550112E-03 2.8740833512E-03 3.1281417128E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 2.9381332953E-03 -4.9013749456E-02 6.7283728313E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 tnons4 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 -0.0000000 0.5000000 0.5000000 0.5000000 tolwfr 1.00000000E-13 typat 1 1 1 1 1 1 1 1 xangst1 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 2.1724015605E+00 4.3448031210E+00 4.3448031210E+00 4.8879035111E+00 3.8017027309E+00 3.8017027309E+00 3.2586023408E+00 1.6293011704E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 3.2586023408E+00 1.0862007803E+00 1.0862007803E+00 5.4310039013E-01 1.6293011704E+00 1.6293011704E+00 2.1724015605E+00 3.8017027309E+00 4.3448031210E+00 xangst2 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 3.8017027309E+00 1.0862007803E+00 3.2586023408E+00 4.3448031210E+00 3.8017027309E+00 2.1724015605E+00 1.6293011704E+00 4.3448031210E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 5.4310039013E-01 1.6293011704E+00 4.3448031210E+00 2.1724015605E+00 1.0862007803E+00 1.6293011704E+00 3.2586023408E+00 3.8017027309E+00 1.0862007803E+00 xangst3 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 4.8879035111E+00 1.6293011704E+00 4.3448031210E+00 3.2586023408E+00 4.3448031210E+00 3.8017027309E+00 2.1724015605E+00 3.8017027309E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 5.4310039013E-01 3.8017027309E+00 1.0862007803E+00 2.1724015605E+00 1.0862007803E+00 1.6293011704E+00 3.2586023408E+00 1.6293011704E+00 4.3448031210E+00 xangst4 5.4310039013E-01 1.0862007803E+00 1.6293011704E+00 2.1724015605E+00 4.3448031210E+00 4.3448031210E+00 4.8879035111E+00 3.8017027309E+00 3.8017027309E+00 3.2586023408E+00 1.6293011704E+00 1.0862007803E+00 4.8879035111E+00 4.3448031210E+00 3.8017027309E+00 3.2586023408E+00 1.0862007803E+00 1.0862007803E+00 5.4310039013E-01 1.6293011704E+00 1.6293011704E+00 2.1724015605E+00 3.8017027309E+00 4.3448031210E+00 xcart1 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 4.1052440000E+00 8.2104880000E+00 8.2104880000E+00 9.2367990000E+00 7.1841770000E+00 7.1841770000E+00 6.1578660000E+00 3.0789330000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 6.1578660000E+00 2.0526220000E+00 2.0526220000E+00 1.0263110000E+00 3.0789330000E+00 3.0789330000E+00 4.1052440000E+00 7.1841770000E+00 8.2104880000E+00 xcart2 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 7.1841770000E+00 2.0526220000E+00 6.1578660000E+00 8.2104880000E+00 7.1841770000E+00 4.1052440000E+00 3.0789330000E+00 8.2104880000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 1.0263110000E+00 3.0789330000E+00 8.2104880000E+00 4.1052440000E+00 2.0526220000E+00 3.0789330000E+00 6.1578660000E+00 7.1841770000E+00 2.0526220000E+00 xcart3 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 9.2367990000E+00 3.0789330000E+00 8.2104880000E+00 6.1578660000E+00 8.2104880000E+00 7.1841770000E+00 4.1052440000E+00 7.1841770000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 1.0263110000E+00 7.1841770000E+00 2.0526220000E+00 4.1052440000E+00 2.0526220000E+00 3.0789330000E+00 6.1578660000E+00 3.0789330000E+00 8.2104880000E+00 xcart4 1.0263110000E+00 2.0526220000E+00 3.0789330000E+00 4.1052440000E+00 8.2104880000E+00 8.2104880000E+00 9.2367990000E+00 7.1841770000E+00 7.1841770000E+00 6.1578660000E+00 3.0789330000E+00 2.0526220000E+00 9.2367990000E+00 8.2104880000E+00 7.1841770000E+00 6.1578660000E+00 2.0526220000E+00 2.0526220000E+00 1.0263110000E+00 3.0789330000E+00 3.0789330000E+00 4.1052440000E+00 7.1841770000E+00 8.2104880000E+00 xred1 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 4.0000000000E-01 8.0000000000E-01 8.0000000000E-01 9.0000000000E-01 7.0000000000E-01 7.0000000000E-01 6.0000000000E-01 3.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 6.0000000000E-01 2.0000000000E-01 2.0000000000E-01 1.0000000000E-01 3.0000000000E-01 3.0000000000E-01 4.0000000000E-01 7.0000000000E-01 8.0000000000E-01 xred2 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 7.0000000000E-01 2.0000000000E-01 6.0000000000E-01 8.0000000000E-01 7.0000000000E-01 4.0000000000E-01 3.0000000000E-01 8.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 1.0000000000E-01 3.0000000000E-01 8.0000000000E-01 4.0000000000E-01 2.0000000000E-01 3.0000000000E-01 6.0000000000E-01 7.0000000000E-01 2.0000000000E-01 xred3 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 9.0000000000E-01 3.0000000000E-01 8.0000000000E-01 6.0000000000E-01 8.0000000000E-01 7.0000000000E-01 4.0000000000E-01 7.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 1.0000000000E-01 7.0000000000E-01 2.0000000000E-01 4.0000000000E-01 2.0000000000E-01 3.0000000000E-01 6.0000000000E-01 3.0000000000E-01 8.0000000000E-01 xred4 1.0000000000E-01 2.0000000000E-01 3.0000000000E-01 4.0000000000E-01 8.0000000000E-01 8.0000000000E-01 9.0000000000E-01 7.0000000000E-01 7.0000000000E-01 6.0000000000E-01 3.0000000000E-01 2.0000000000E-01 9.0000000000E-01 8.0000000000E-01 7.0000000000E-01 6.0000000000E-01 2.0000000000E-01 2.0000000000E-01 1.0000000000E-01 3.0000000000E-01 3.0000000000E-01 4.0000000000E-01 7.0000000000E-01 8.0000000000E-01 znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 1.5 wall= 1.6 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 30 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.5 wall= 1.6