.Version 9.7.2 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 : Thu 10 Feb 2022. - ( at 14h13 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI1/tutorial_tbs_1-tbs_2-tbs_3-tbs_4/tbs_1.abi - output file -> tbs_1.abo - root for input files -> tbs_1i - root for output files -> tbs_1o DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 8 mpw = 544 nfft = 13824 nkpt = 8 ================================================================================ P This job should need less than 5.478 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.334 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6 lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 105 mffmem = 1 mkmem = 8 mpw = 544 nfft = 13824 nkpt = 8 ================================================================================ P This job should need less than 10.821 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 6.975 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6 lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 15 mffmem = 1 mkmem = 64 mpw = 535 nfft = 13824 nkpt = 64 ================================================================================ P This job should need less than 11.782 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 7.839 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 100 mffmem = 1 mkmem = 8 mpw = 544 nfft = 13824 nkpt = 8 ================================================================================ P This job should need less than 12.146 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 6.643 Mbytes ; DEN or POT disk file : 0.107 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 chksymbreak1 1 chksymbreak2 1 chksymbreak3 0 chksymbreak4 1 diemac 1.20000000E+01 ecut 1.20000000E+01 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 0.00000000E+00 Hartree ecuteps4 6.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 0.00000000E+00 Hartree ecutwfn4 1.20000000E+01 Hartree - fftalg 312 getden1 0 getden2 1 getden3 1 getden4 0 getwfk1 0 getwfk2 0 getwfk3 0 getwfk4 2 iscf1 7 iscf2 -2 iscf3 -2 iscf4 7 istwfk1 1 0 1 0 0 0 1 0 istwfk2 1 0 1 0 0 0 1 0 istwfk4 1 0 1 0 0 0 1 0 outvar_i_n : Printing only first 50 k-points. ixc -1012 jdtset 1 2 3 4 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02 2.77500000E-01 5.25000000E-02 7.75000000E-02 -4.72500000E-01 5.25000000E-02 7.75000000E-02 -2.22500000E-01 5.25000000E-02 7.75000000E-02 2.75000000E-02 3.02500000E-01 7.75000000E-02 2.77500000E-01 3.02500000E-01 7.75000000E-02 -4.72500000E-01 3.02500000E-01 7.75000000E-02 -2.22500000E-01 3.02500000E-01 7.75000000E-02 2.75000000E-02 -4.47500000E-01 7.75000000E-02 2.77500000E-01 -4.47500000E-01 7.75000000E-02 -4.72500000E-01 -4.47500000E-01 7.75000000E-02 -2.22500000E-01 -4.47500000E-01 7.75000000E-02 2.75000000E-02 -1.97500000E-01 7.75000000E-02 2.77500000E-01 -1.97500000E-01 7.75000000E-02 -4.72500000E-01 -1.97500000E-01 7.75000000E-02 -2.22500000E-01 -1.97500000E-01 7.75000000E-02 2.75000000E-02 5.25000000E-02 3.27500000E-01 2.77500000E-01 5.25000000E-02 3.27500000E-01 -4.72500000E-01 5.25000000E-02 3.27500000E-01 -2.22500000E-01 5.25000000E-02 3.27500000E-01 2.75000000E-02 3.02500000E-01 3.27500000E-01 2.77500000E-01 3.02500000E-01 3.27500000E-01 -4.72500000E-01 3.02500000E-01 3.27500000E-01 -2.22500000E-01 3.02500000E-01 3.27500000E-01 2.75000000E-02 -4.47500000E-01 3.27500000E-01 2.77500000E-01 -4.47500000E-01 3.27500000E-01 -4.72500000E-01 -4.47500000E-01 3.27500000E-01 -2.22500000E-01 -4.47500000E-01 3.27500000E-01 2.75000000E-02 -1.97500000E-01 3.27500000E-01 2.77500000E-01 -1.97500000E-01 3.27500000E-01 -4.72500000E-01 -1.97500000E-01 3.27500000E-01 -2.22500000E-01 -1.97500000E-01 3.27500000E-01 2.75000000E-02 5.25000000E-02 -4.22500000E-01 2.77500000E-01 5.25000000E-02 -4.22500000E-01 -4.72500000E-01 5.25000000E-02 -4.22500000E-01 -2.22500000E-01 5.25000000E-02 -4.22500000E-01 2.75000000E-02 3.02500000E-01 -4.22500000E-01 2.77500000E-01 3.02500000E-01 -4.22500000E-01 -4.72500000E-01 3.02500000E-01 -4.22500000E-01 -2.22500000E-01 3.02500000E-01 -4.22500000E-01 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 2.75000000E-02 5.25000000E-02 -1.72500000E-01 2.77500000E-01 5.25000000E-02 -1.72500000E-01 kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 outvar_i_n : Printing only first 50 k-points. kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.88980399E+01 P mkmem1 8 P mkmem2 8 P mkmem3 64 P mkmem4 8 natom 2 nband1 5 nband2 105 nband3 15 nband4 100 nbdbuf1 0 nbdbuf2 5 nbdbuf3 5 nbdbuf4 0 ndtset 4 nfreqim1 -1 nfreqim2 -1 nfreqim3 -1 nfreqim4 0 nfreqre1 -1 nfreqre2 -1 nfreqre3 -1 nfreqre4 1 ngfft 24 24 24 nkpt1 8 nkpt2 8 nkpt3 64 nkpt4 8 npweps1 0 npweps2 0 npweps3 0 npweps4 169 npwwfn1 0 npwwfn2 0 npwwfn3 0 npwwfn4 531 nstep 50 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 0 optdriver4 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01 shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolvrs1 1.00000000E-08 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-08 tolwfr3 1.00000000E-08 tolwfr4 0.00000000E+00 typat 1 1 wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-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: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8 - Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712 - 14.00000 4.00000 171102 znucl, zion, pspdat 8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 6.67004110 --- l ekb(1:nproj) --> 0 5.565958 0.856966 1 2.726111 0.629828 2 -2.124804 -0.444604 pspatm: atomic psp has been read and splines computed 1.06720658E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 528.484 528.463 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-08, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.5133890666775 -8.513E+00 5.679E-03 6.794E+00 ETOT 2 -8.5177493407095 -4.360E-03 1.729E-05 1.178E-01 ETOT 3 -8.5177859893144 -3.665E-05 1.212E-05 2.406E-03 ETOT 4 -8.5177864516073 -4.623E-07 1.818E-07 6.874E-06 ETOT 5 -8.5177864526158 -1.009E-09 1.045E-07 6.247E-09 At SCF step 5 vres2 = 6.25E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.18004117E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.18004117E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.18004117E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -1.009E-09, res2: 6.247E-09, residm: 1.045E-07, diffor: null, } etotal : -8.51778645E+00 entropy : 0.00000000E+00 fermie : 1.78602923E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.18004117E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.18004117E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.18004117E-06, ] pressure_GPa: -1.2298E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.81295542 2 2.00000 1.81295542 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 45.947E-10; max= 10.450E-08 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file tbs_1o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17860 Average Vxc (hartree)= -0.34834 Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26484 0.17860 0.17860 0.17860 0.27132 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.11706119080560E+00 hartree : 5.53635400198921E-01 xc : -3.11126174169917E+00 Ewald energy : -8.43581958561899E+00 psp_core : 4.00256417160527E-01 local_psp : -2.35468047748307E+00 non_local_psp : 1.31302234402035E+00 total_energy : -8.51778645261582E+00 total_energy_eV : -2.31780756799637E+02 band_energy : -6.96254880288866E-02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.18004117E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.18004117E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.18004117E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2298E-01 GPa] - sigma(1 1)= 1.22981036E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.22981036E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.22981036E-01 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: 2, nkpt: 8, mband: 105, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033 -------------------------------------------------------------------------------- ================================================================================ prteigrs : about to open file tbs_1o_DS2_EIG Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 3.58E-09 7.79E-10 1.68E-09 5.03E-09 9.03E-10 1.49E-09 2.84E-09 2.81E-10 3.13E-09 2.60E-09 8.52E-09 6.46E-10 1.02E-09 2.30E-09 4.14E-09 1.09E-09 2.71E-09 3.53E-09 1.76E-09 8.33E-09 9.04E-10 2.66E-09 6.90E-09 6.78E-10 2.69E-09 6.63E-09 1.15E-09 2.12E-09 3.66E-09 1.53E-09 7.16E-09 9.04E-10 1.25E-09 2.08E-09 6.77E-10 1.24E-09 2.46E-09 6.86E-10 2.84E-09 4.06E-09 1.93E-09 8.24E-10 1.03E-09 2.09E-09 1.01E-09 2.24E-09 3.04E-09 5.03E-10 7.74E-10 2.76E-09 9.25E-09 1.01E-09 5.18E-09 7.79E-09 5.91E-10 3.58E-09 6.91E-09 5.39E-09 3.32E-09 2.19E-09 3.70E-09 7.12E-10 2.28E-09 5.09E-09 2.20E-09 6.15E-09 3.92E-10 1.07E-09 5.09E-09 3.29E-09 3.38E-09 5.66E-09 1.15E-09 2.75E-09 5.46E-09 9.65E-09 3.60E-09 3.16E-09 1.74E-09 2.76E-09 7.06E-09 1.21E-09 5.34E-09 9.91E-09 3.45E-09 3.67E-09 7.96E-09 3.27E-09 7.64E-09 5.98E-09 3.47E-09 4.21E-09 6.15E-09 3.52E-09 4.62E-09 4.32E-09 5.16E-09 3.29E-09 5.08E-09 7.28E-09 1.20E-08 4.36E-08 2.75E-07 1.77E-04 4.98E-05 -2.6484E-01 1.7860E-01 1.7860E-01 1.7860E-01 2.7132E-01 2.7132E-01 2.7132E-01 3.0053E-01 4.6167E-01 4.6415E-01 4.6415E-01 5.8816E-01 5.8816E-01 5.8816E-01 7.3466E-01 1.0249E+00 1.0249E+00 1.0249E+00 1.0684E+00 1.0684E+00 1.1237E+00 1.1237E+00 1.1237E+00 1.2682E+00 1.2682E+00 1.2682E+00 1.4530E+00 1.4530E+00 1.4530E+00 1.5923E+00 1.5923E+00 1.5924E+00 1.6729E+00 1.6729E+00 1.7375E+00 1.7375E+00 1.7375E+00 1.8128E+00 1.8128E+00 1.8128E+00 1.8453E+00 1.8491E+00 1.8491E+00 1.8491E+00 1.8528E+00 1.8528E+00 1.8528E+00 1.8982E+00 1.8982E+00 1.8982E+00 2.0476E+00 2.0808E+00 2.0808E+00 2.0808E+00 2.0893E+00 2.0893E+00 2.0893E+00 2.2841E+00 2.3332E+00 2.6109E+00 2.6109E+00 2.7603E+00 2.7603E+00 2.7603E+00 2.7871E+00 2.7871E+00 2.8050E+00 2.8050E+00 2.8050E+00 2.8305E+00 2.8305E+00 2.8305E+00 2.8769E+00 3.0845E+00 3.0845E+00 3.0845E+00 3.2380E+00 3.2380E+00 3.2802E+00 3.2802E+00 3.2802E+00 3.3209E+00 3.3209E+00 3.3209E+00 3.3659E+00 3.3659E+00 3.3659E+00 3.3790E+00 3.3790E+00 3.3957E+00 3.4508E+00 3.4508E+00 3.4508E+00 3.5259E+00 3.5259E+00 3.5259E+00 3.5700E+00 3.5700E+00 3.5700E+00 3.5999E+00 3.5999E+00 3.5999E+00 3.6228E+00 3.6451E+00 3.6454E+00 prteigrs : prtvol=0 or 1, do not print more k-points. --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.975E-09, diffor: 0.000E+00, } etotal : -8.51778645E+00 entropy : 0.00000000E+00 fermie : 1.78602923E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.81295542 2 2.00000 1.81295542 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.612E-10; max= 99.746E-10 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file tbs_1o_DS2_EIG Eigenvalues (hartree) for nkpt= 8 k points: kpt# 1, nband=105, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26484 0.17860 0.17860 0.17860 0.27132 0.27132 0.27132 0.30053 0.46167 0.46415 0.46415 0.58816 0.58816 0.58816 0.73466 1.02492 1.02492 1.02492 1.06843 1.06843 1.12369 1.12369 1.12369 1.26816 1.26816 1.26816 1.45297 1.45297 1.45297 1.59232 1.59232 1.59241 1.67290 1.67290 1.73754 1.73754 1.73754 1.81284 1.81284 1.81284 1.84527 1.84910 1.84910 1.84910 1.85284 1.85284 1.85284 1.89819 1.89819 1.89819 2.04757 2.08076 2.08076 2.08076 2.08929 2.08929 2.08929 2.28410 2.33322 2.61090 2.61090 2.76030 2.76030 2.76030 2.78714 2.78714 2.80499 2.80499 2.80499 2.83055 2.83055 2.83055 2.87692 3.08452 3.08452 3.08452 3.23802 3.23802 3.28017 3.28017 3.28017 3.32086 3.32086 3.32086 3.36589 3.36589 3.36589 3.37897 3.37897 3.39574 3.45084 3.45084 3.45084 3.52589 3.52589 3.52589 3.56998 3.56998 3.56998 3.59988 3.59988 3.59988 3.62282 3.64510 3.64535 prteigrs : prtvol=0 or 1, do not print more k-points. ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 64, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24 ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033 -------------------------------------------------------------------------------- ================================================================================ prteigrs : about to open file tbs_1o_DS3_EIG Non-SCF case, kpt 1 ( 0.02750 0.05250 0.07750), residuals and eigenvalues= 2.10E-09 7.27E-09 9.37E-09 3.61E-09 1.05E-09 5.00E-09 2.55E-09 4.67E-09 3.25E-09 7.96E-09 3.51E-09 2.93E-09 9.95E-09 2.54E-09 3.36E-08 -2.6269E-01 1.6034E-01 1.6967E-01 1.7573E-01 2.6947E-01 2.7927E-01 2.7984E-01 3.1522E-01 4.5027E-01 4.6355E-01 4.7129E-01 5.8659E-01 5.9203E-01 6.0530E-01 7.5032E-01 prteigrs : prtvol=0 or 1, do not print more k-points. --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.992E-09, diffor: 0.000E+00, } etotal : -8.51778645E+00 entropy : 0.00000000E+00 fermie : 1.78602923E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.81295542 2 2.00000 1.81295542 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 45.427E-10; max= 99.922E-10 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file tbs_1o_DS3_EIG Eigenvalues (hartree) for nkpt= 64 k points: kpt# 1, nband= 15, wtk= 0.01563, kpt= 0.0275 0.0525 0.0775 (reduced coord) -0.26269 0.16034 0.16967 0.17573 0.26947 0.27927 0.27984 0.31522 0.45027 0.46355 0.47129 0.58659 0.59203 0.60530 0.75032 prteigrs : prtvol=0 or 1, do not print more k-points. ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 8, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 3, gwcalctyp: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. SCREENING: Calculation of the susceptibility and dielectric matrices Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .Using double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees -------------------------------------------------------------------------------- ==== K-mesh for the wavefunctions ==== Number of points in the irreducible wedge : 8 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250 4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375 5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500 6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750 7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688 8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375 Together with 48 symmetry operations and time-reversal symmetry yields 64 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 8 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250 4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375 5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500 6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750 7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688 8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375 Together with 48 symmetry operations and time-reversal symmetry yields 64 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 The inverse dielectric matrix will be calculated on zero frequency only please note that the calculated epsilon^-1 cannot be used to calculate QP corrections using plasmonpole model 1 - screening: taking advantage of time-reversal symmetry - Maximum band index for partially occupied states nbvw = 4 - Remaining bands to be divided among processors nbcw = 96 - Number of bands treated by each node ~96 Number of electrons calculated from density = 8.0000; Expected = 8.0000 average of density, n = 0.030004 r_s = 1.9964 omega_plasma = 16.7088 [eV] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 -------------------------------------------------------------------------------- q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -18.959 -0.000 -0.148 -0.000 -0.148 -0.000 -0.148 0.000 -0.000 0.000 -4.945 0.000 -0.294 -0.000 -0.294 -0.000 -0.294 For q-point: 0.000010 0.000020 0.000030 dielectric constant = 23.5404 dielectric constant without local fields = 25.8487 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 89.06 [%] Heads and wings of the symmetrical epsilon^-1(G,G') Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.042 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004 -0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004 1 2 3 4 5 6 7 8 9 0.042 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004 -0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004 -------------------------------------------------------------------------------- q-point number 2 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -8.577 -1.721 2.531 -0.839 -1.912 -0.839 -1.912 -0.839 -1.912 0.000 -1.721 -2.531 -0.839 1.912 -0.839 1.912 -0.839 1.912 2 -1.721 -18.538 0.000 -0.462 -0.000 -0.462 0.000 -0.462 -0.000 1.721 0.000 -4.260 -0.000 0.028 -0.000 0.028 0.000 0.028 Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.77 [%] -------------------------------------------------------------------------------- q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -14.673 -2.299 3.062 -1.962 -2.649 -1.962 -2.649 -1.962 -2.649 0.000 -2.299 -3.062 -1.962 2.649 -1.962 2.649 -1.962 2.649 2 -2.299 -17.023 0.000 0.236 -0.000 0.236 0.000 0.236 -0.000 2.299 0.000 -3.851 0.000 0.245 -0.000 0.245 0.000 0.245 Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.83 [%] -------------------------------------------------------------------------------- q-point number 4 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -10.960 -2.325 -0.076 -0.076 -2.325 -0.076 -2.325 -2.325 -0.076 0.000 -2.325 0.076 -0.076 2.325 -0.076 2.325 -2.325 0.076 2 -2.325 -19.134 0.000 -0.447 -0.000 -0.447 0.000 -0.444 0.000 2.325 0.000 -3.438 -0.000 0.209 -0.000 0.209 -0.000 -0.357 Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 91.52 [%] -------------------------------------------------------------------------------- q-point number 5 q = ( 0.500000, 0.250000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -16.572 -2.694 0.595 -1.524 -2.979 -1.524 -2.979 -2.610 -1.680 0.000 -2.694 -0.595 -1.524 2.979 -1.524 2.979 -2.610 1.680 2 -2.694 -17.635 -0.000 -0.080 -0.000 -0.080 -0.000 -0.008 0.000 2.694 0.000 -3.127 0.000 0.361 -0.000 0.361 -0.000 -0.064 Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 90.79 [%] -------------------------------------------------------------------------------- q-point number 6 q = (-0.250000, 0.250000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -14.893 0.444 -2.570 -2.346 -2.346 -2.346 -2.346 -2.570 0.444 0.000 0.444 2.570 -2.346 2.346 -2.346 2.346 -2.570 -0.444 2 0.444 -19.008 0.000 0.711 0.000 0.711 -0.000 -0.134 0.000 -0.444 0.000 -3.250 -0.000 -0.124 0.000 -0.124 -0.000 -1.676 Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 90.97 [%] -------------------------------------------------------------------------------- q-point number 7 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -18.044 -3.047 -1.256 -1.256 -3.047 -1.256 -3.047 -3.047 -1.256 0.000 -3.047 1.256 -1.256 3.047 -1.256 3.047 -3.047 1.256 2 -3.047 -17.945 -0.000 -0.071 0.000 -0.071 0.000 0.140 0.000 3.047 0.000 -2.257 -0.000 0.386 0.000 0.386 -0.000 -0.247 Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 90.68 [%] -------------------------------------------------------------------------------- q-point number 8 q = (-0.250000, 0.500000, 0.250000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -19.568 -1.339 -3.000 -3.028 -2.460 -2.460 -3.028 -3.000 -1.339 0.000 -1.339 3.000 -3.028 2.460 -2.460 3.028 -3.000 1.339 2 -1.339 -19.568 0.000 -0.136 0.000 1.567 -0.000 -0.325 0.000 1.339 0.000 -2.377 -0.000 -0.000 0.000 0.070 0.000 0.000 Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 90.71 [%] == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 chksymbreak1 1 chksymbreak2 1 chksymbreak3 0 chksymbreak4 1 diemac 1.20000000E+01 ecut 1.20000000E+01 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 0.00000000E+00 Hartree ecuteps4 6.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 0.00000000E+00 Hartree ecutwfn4 1.20000000E+01 Hartree etotal1 -8.5177864526E+00 etotal4 0.0000000000E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getden1 0 getden2 1 getden3 1 getden4 0 getwfk1 0 getwfk2 0 getwfk3 0 getwfk4 2 iscf1 7 iscf2 -2 iscf3 -2 iscf4 7 istwfk1 1 0 1 0 0 0 1 0 istwfk2 1 0 1 0 0 0 1 0 istwfk4 1 0 1 0 0 0 1 0 outvar_i_n : Printing only first 50 k-points. ixc -1012 jdtset 1 2 3 4 kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02 2.77500000E-01 5.25000000E-02 7.75000000E-02 -4.72500000E-01 5.25000000E-02 7.75000000E-02 -2.22500000E-01 5.25000000E-02 7.75000000E-02 2.75000000E-02 3.02500000E-01 7.75000000E-02 2.77500000E-01 3.02500000E-01 7.75000000E-02 -4.72500000E-01 3.02500000E-01 7.75000000E-02 -2.22500000E-01 3.02500000E-01 7.75000000E-02 2.75000000E-02 -4.47500000E-01 7.75000000E-02 2.77500000E-01 -4.47500000E-01 7.75000000E-02 -4.72500000E-01 -4.47500000E-01 7.75000000E-02 -2.22500000E-01 -4.47500000E-01 7.75000000E-02 2.75000000E-02 -1.97500000E-01 7.75000000E-02 2.77500000E-01 -1.97500000E-01 7.75000000E-02 -4.72500000E-01 -1.97500000E-01 7.75000000E-02 -2.22500000E-01 -1.97500000E-01 7.75000000E-02 2.75000000E-02 5.25000000E-02 3.27500000E-01 2.77500000E-01 5.25000000E-02 3.27500000E-01 -4.72500000E-01 5.25000000E-02 3.27500000E-01 -2.22500000E-01 5.25000000E-02 3.27500000E-01 2.75000000E-02 3.02500000E-01 3.27500000E-01 2.77500000E-01 3.02500000E-01 3.27500000E-01 -4.72500000E-01 3.02500000E-01 3.27500000E-01 -2.22500000E-01 3.02500000E-01 3.27500000E-01 2.75000000E-02 -4.47500000E-01 3.27500000E-01 2.77500000E-01 -4.47500000E-01 3.27500000E-01 -4.72500000E-01 -4.47500000E-01 3.27500000E-01 -2.22500000E-01 -4.47500000E-01 3.27500000E-01 2.75000000E-02 -1.97500000E-01 3.27500000E-01 2.77500000E-01 -1.97500000E-01 3.27500000E-01 -4.72500000E-01 -1.97500000E-01 3.27500000E-01 -2.22500000E-01 -1.97500000E-01 3.27500000E-01 2.75000000E-02 5.25000000E-02 -4.22500000E-01 2.77500000E-01 5.25000000E-02 -4.22500000E-01 -4.72500000E-01 5.25000000E-02 -4.22500000E-01 -2.22500000E-01 5.25000000E-02 -4.22500000E-01 2.75000000E-02 3.02500000E-01 -4.22500000E-01 2.77500000E-01 3.02500000E-01 -4.22500000E-01 -4.72500000E-01 3.02500000E-01 -4.22500000E-01 -2.22500000E-01 3.02500000E-01 -4.22500000E-01 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 2.75000000E-02 5.25000000E-02 -1.72500000E-01 2.77500000E-01 5.25000000E-02 -1.72500000E-01 kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 outvar_i_n : Printing only first 50 k-points. kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.88980399E+01 P mkmem1 8 P mkmem2 8 P mkmem3 64 P mkmem4 8 natom 2 nband1 5 nband2 105 nband3 15 nband4 100 nbdbuf1 0 nbdbuf2 5 nbdbuf3 5 nbdbuf4 0 ndtset 4 nfreqim1 -1 nfreqim2 -1 nfreqim3 -1 nfreqim4 0 nfreqre1 -1 nfreqre2 -1 nfreqre3 -1 nfreqre4 1 ngfft 24 24 24 nkpt1 8 nkpt2 8 nkpt3 64 nkpt4 8 npweps1 0 npweps2 0 npweps3 0 npweps4 169 npwwfn1 0 npwwfn2 0 npwwfn3 0 npwwfn4 531 nstep 50 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 0 optdriver4 3 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01 shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00 spgroup 227 strten1 4.1800411663E-06 4.1800411663E-06 4.1800411663E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolvrs1 1.00000000E-08 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-08 tolwfr3 1.00000000E-08 tolwfr4 0.00000000E+00 typat 1 1 wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-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] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [2] 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 - - [3] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] 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 - - [5] 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 - - Proc. 0 individual time (sec): cpu= 47.1 wall= 47.2 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 47.1 wall= 47.2