mirror of https://github.com/abinit/abinit.git
704 lines
41 KiB
Plaintext
704 lines
41 KiB
Plaintext
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.Version 9.9.0 of ABINIT
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.(MPI version, prepared for a x86_64_darwin21.5.0_gnu12.1 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 17 Dec 2022.
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- ( at 15h34 )
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- input file -> /Users/gmatteo/git_repos/abinit_gwr/_build/tests/Test_suite/gwr_t03/t03.abi
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- output file -> t03.abo
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- root for input files -> t03i
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- root for output files -> t03o
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DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 14
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lnmax = 14 mgfft = 15 mpssoang = 5 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 3
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mpw = 113 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 4.385 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.064 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 14
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lnmax = 14 mgfft = 15 mpssoang = 5 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 80 mffmem = 1 mkmem = 3
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mpw = 113 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 5.093 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.416 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
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amu 2.80855000E+01
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diemac 1.20000000E+01
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ecut 4.00000000E+00 Hartree
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- fftalg 312
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inclvkb 0
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istwfk 1 1 1
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ixc 11
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jdtset 1 2
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kptopt 4
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.45098311E+01
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P mkmem 3
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natom 2
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nband1 12
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nband2 80
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ndtset 2
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ngfft 15 15 15
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nkpt 3
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nspden 4
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nspinor 2
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nstep 20
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nsym 48
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ntypat 1
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occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver1 0
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optdriver2 6
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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timopt 1
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolvrs1 1.00000000E-08
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tolvrs2 0.00000000E+00
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typat 1 1
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wtk 0.12500 0.50000 0.37500
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 2, nspden: 4, mpw: 113, }
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cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
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R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
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R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
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Unit cell volume ucvol= 2.7001139E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
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ecut(hartree)= 4.000 => boxcut(ratio)= 2.15429
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /Users/gmatteo/git_repos/abinit_gwr/tests/Pspdir/Si_r.psp8
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- pspatm: opening atomic psp file /Users/gmatteo/git_repos/abinit_gwr/tests/Pspdir/Si_r.psp8
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- Si ONCVPSP r_core= 1.60 1.72 1.92
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- 14.00000 4.00000 160518 znucl, zion, pspdat
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8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 3 2
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spin-orbit psp, extension_switch 3
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nprojso 4 3
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pspatm : epsatm= 9.34878155
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--- l ekb(1:nproj) -->
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0 0.840891 5.077806
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1 2.715487 0.601430 0.000397
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2 -10.098948 -0.937382
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spin-orbit 1 0.067534 -0.029499 0.005685 -0.002011
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spin-orbit 2 -0.007160 0.000886 0.000276
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pspatm: atomic psp has been read and splines computed
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1.49580505E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 108.625 108.613
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-08, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -8.3029412404964 -8.303E+00 3.939E-03 2.481E+00
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ETOT 2 -8.3062716503708 -3.330E-03 1.274E-05 3.738E-02
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ETOT 3 -8.3062966215886 -2.497E-05 5.579E-06 7.743E-04
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ETOT 4 -8.3062966828638 -6.128E-08 7.109E-06 2.355E-05
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ETOT 5 -8.3062966895553 -6.691E-09 4.578E-06 7.627E-07
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ETOT 6 -8.3062966898922 -3.369E-10 6.377E-06 1.853E-08
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ETOT 7 -8.3062966899099 -1.768E-11 4.424E-06 8.581E-10
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At SCF step 7 vres2 = 8.58E-10 < tolvrs= 1.00E-08 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 4.15847796E-05 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 4.15847796E-05 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 4.15847796E-05 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 5.1300000, 5.1300000, ]
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- [ 5.1300000, 0.0000000, 5.1300000, ]
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- [ 5.1300000, 5.1300000, 0.0000000, ]
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lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.7001139E+02
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convergence: {deltae: -1.768E-11, res2: 8.581E-10, residm: 4.424E-06, diffor: null, }
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etotal : -8.30629669E+00
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entropy : 0.00000000E+00
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fermie : 1.71324120E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 4.15847796E-05, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 4.15847796E-05, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 4.15847796E-05, ]
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pressure_GPa: -1.2235E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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cartesian_forces: # hartree/bohr
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- [ -6.29858532E-28, -8.39811376E-28, -2.09952844E-28, ]
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- [ 6.29858532E-28, 8.39811376E-28, 2.09952844E-28, ]
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force_length_stats: {min: 1.07055365E-27, max: 1.07055365E-27, mean: 1.07055365E-27, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
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Atom Radius Total density mag(x) mag(y) mag(z)
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1 2.00000 1.783457 0.000000 0.000000 0.000000
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2 2.00000 1.727468 -0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Total magnetization (spheres) -0.000000 0.000000 0.000000
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Total magnetization (exact) -0.000000 -0.000000 0.000000
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 13.294E-08; max= 44.242E-07
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.250000000000 0.250000000000 0.250000000000
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rms dE/dt= 1.5383E-26; max dE/dt= 2.5849E-26; dE/dt below (all hartree)
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1 -0.000000000000 0.000000000000 0.000000000000
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2 -0.000000000000 0.000000000000 -0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 1.35733954003335 1.35733954003335 1.35733954003335
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 0.00000000000000 0.00000000000000 0.00000000000000
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frms,max,avg= 6.1808444E-28 8.3981138E-28 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 0.00000000000000 0.00000000000000 0.00000000000000
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frms,max,avg= 3.1783177E-26 4.3184834E-26 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
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= 5.429358160133 5.429358160133 5.429358160133 angstroms
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prteigrs : about to open file t03o_DS1_EIG
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Fermi (or HOMO) energy (hartree) = 0.17132 Average Vxc (hartree)= -0.33593
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Eigenvalues (hartree) for nkpt= 3 k points:
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kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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-0.25605 -0.25605 0.16953 0.16953 0.17132 0.17132 0.17132 0.17132
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0.26004 0.26061 0.26132 0.26132
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prteigrs : prtvol=0 or 1, do not print more k-points.
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 3.21252318040909E+00
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hartree : 6.00412923048459E-01
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xc : -3.11882599584335E+00
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Ewald energy : -8.40046478618609E+00
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psp_core : 5.53978491633543E-01
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local_psp : -2.29379599522858E+00
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non_local_psp : 1.13987549225707E+00
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total_energy : -8.30629668990986E+00
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total_energy_eV : -2.26025827684185E+02
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band_energy : -8.61544175299445E-03
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 4.15847796E-05 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 4.15847796E-05 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 4.15847796E-05 sigma(2 1)= 0.00000000E+00
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|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2235E+00 GPa]
|
|
- sigma(1 1)= 1.22346625E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.22346625E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22346625E+00 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: 3, mband: 80, nsppol: 1, nspinor: 2, nspden: 4, mpw: 113, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 6, }
|
|
...
|
|
|
|
mkfilename: getden from: t03o_DS1_DEN
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
.Using single precision arithmetic; gwpc = 4
|
|
|
|
- Reading GS density from: t03o_DS1_DEN
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 9.7874E-02 at reduced coord. 0.1333 0.1333 0.6000
|
|
) Minimum= 1.9245E-03 at reduced coord. 0.7333 0.7333 0.7333
|
|
Integrated= 8.0000E+00
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 8.9871E-08 at reduced coord. 0.2000 0.8000 0.8667
|
|
) Minimum= -8.9871E-08 at reduced coord. 0.8000 0.2000 0.1333
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 8.9871E-08 at reduced coord. 0.8000 0.2000 0.8667
|
|
) Minimum= -8.9871E-08 at reduced coord. 0.2000 0.8000 0.1333
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 8.9871E-08 at reduced coord. 0.8000 0.8667 0.2000
|
|
) Minimum= -8.9871E-08 at reduced coord. 0.2000 0.1333 0.8000
|
|
Integrated= 0.0000E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 1.0175E-07 at reduced coord. 0.3333 0.3333 0.3333
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.2980E-05
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.6583E-06 at reduced coord. 0.8667 0.8667 0.8667
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
|
|
=== KS gaps after direct diagonalization ===
|
|
Indirect band gap semiconductor
|
|
Fundamental gap: 0.895 (eV)
|
|
VBM: 4.662 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
CBM: 5.557 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
|
|
Direct gap: 2.414 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.20000000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
etotal1 -8.3062966899E+00
|
|
etotal2 0.0000000000E+00
|
|
fcart1 -6.2985853173E-28 -8.3981137564E-28 -2.0995284391E-28
|
|
6.2985853173E-28 8.3981137564E-28 2.0995284391E-28
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 312
|
|
inclvkb 0
|
|
istwfk 1 1 1
|
|
ixc 11
|
|
jdtset 1 2
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.45098311E+01
|
|
P mkmem 3
|
|
natom 2
|
|
nband1 12
|
|
nband2 80
|
|
ndtset 2
|
|
ngfft 15 15 15
|
|
nkpt 3
|
|
nspden 4
|
|
nspinor 2
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 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 6
|
|
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
|
|
spgroup 227
|
|
strten1 4.1584779565E-05 4.1584779565E-05 4.1584779565E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 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
|
|
timopt 1
|
|
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
|
|
typat 1 1
|
|
wtk 0.12500 0.50000 0.37500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 1.7 0.03 0.000
|
|
- Total wall clock time (s,m,h): 1.7 0.03 0.000
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0
|
|
-
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 1.7, wall_time = 1.7
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.560 33.8 0.563 33.5 6848 -1.00 0.99 0.99
|
|
- ugb_from_diago 0.273 16.5 0.274 16.3 3 -1.00 1.00 1.00
|
|
- pspini 0.256 15.4 0.257 15.3 2 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.216 13.0 0.218 12.9 1712 -1.00 0.99 0.99
|
|
- invars2 0.130 7.8 0.135 8.0 2 -1.00 0.96 0.96
|
|
- timing timab 0.102 6.2 0.103 6.1 12 -1.00 0.99 0.99
|
|
- getghc-other 0.042 2.5 0.041 2.5 -1 -1.00 1.02 1.02
|
|
- abinit(2) 0.030 1.8 0.031 1.8 1 -1.00 0.98 0.98
|
|
- fourwf%(den) 0.024 1.4 0.024 1.4 672 -1.00 0.99 0.99
|
|
- ewald 0.022 1.3 0.022 1.3 2 -1.00 1.00 1.00
|
|
- projbd 0.015 0.9 0.015 0.9 2446 -1.00 0.97 0.97
|
|
- fourdp 0.014 0.9 0.014 0.8 336 -1.00 0.99 0.99
|
|
- xc:pot/=fourdp 0.013 0.8 0.013 0.8 9 -1.00 1.00 1.00
|
|
- stress 0.009 0.5 0.009 0.5 1 -1.00 1.00 1.00
|
|
- others (135) 0.033 2.0 0.033 2.0 -1 -1.00 1.00 1.00
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 1.738 105.0 1.753 104.2 0.99 0.99
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 1.7, wall_time = 1.7
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.560 33.8 0.563 33.5 6848 -1.00 0.99 0.99
|
|
- ugb_from_diago 0.273 16.5 0.274 16.3 3 -1.00 1.00 1.00
|
|
- pspini 0.256 15.4 0.257 15.3 2 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.216 13.0 0.218 12.9 1712 -1.00 0.99 0.99
|
|
- invars2 0.130 7.8 0.135 8.0 2 -1.00 0.96 0.96
|
|
- timing timab 0.102 6.2 0.103 6.1 12 -1.00 0.99 0.99
|
|
- getghc-other 0.042 2.5 0.041 2.5 -1 -1.00 1.02 1.02
|
|
- abinit(2) 0.030 1.8 0.031 1.8 1 -1.00 0.98 0.98
|
|
- fourwf%(den) 0.024 1.4 0.024 1.4 672 -1.00 0.99 0.99
|
|
- ewald 0.022 1.3 0.022 1.3 2 -1.00 1.00 1.00
|
|
- projbd 0.015 0.9 0.015 0.9 2446 -1.00 0.97 0.97
|
|
- fourdp 0.014 0.9 0.014 0.8 336 -1.00 0.99 0.99
|
|
- xc:pot/=fourdp 0.013 0.8 0.013 0.8 9 -1.00 1.00 1.00
|
|
- stress 0.009 0.5 0.009 0.5 1 -1.00 1.00 1.00
|
|
- others (135) 0.033 2.0 0.033 2.0 -1 -1.00 1.00 1.00
|
|
-<END_TIMER>
|
|
|
|
- subtotal 1.738 105.0 1.753 104.2 0.99 0.99
|
|
|
|
================================================================================
|
|
|
|
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] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- And optionally:
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-
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- [5] ABINIT: First-principles approach of materials and nanosystem properties.
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- Computer Phys. Comm. 180, 2582-2615 (2009).
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- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
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- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Comment: the third generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 1.7 wall= 1.7
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 3 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 1.7 wall= 1.7
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- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
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- There were 98 allocations and 98 deallocations in C code
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- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
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- There were 782415 allocations and 782415 deallocations in Fortran
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- Remaining memory at the end of the calculation is 0
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