mirror of https://github.com/abinit/abinit.git
1087 lines
60 KiB
Plaintext
1087 lines
60 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(sequential version, prepared for a x86_64_linux_gnu13.2 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 14 Sep 2024.
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- ( at 19h24 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv2_81/tsv2_81.abi
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- output file -> tsv2_81.abo
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- root for input files -> tsv2_81i
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- root for output files -> tsv2_81o
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DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 1 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 389 nfft = 8000 nkpt = 1
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================================================================================
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P This job should need less than 4.270 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
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================================================================================
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DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 1 ionmov = 0 iscf = -2 lmnmax = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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mpw = 395 nfft = 8000 nkpt = 4
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================================================================================
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P This job should need less than 2.480 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.195 Mbytes ; DEN or POT disk file : 0.124 Mbytes.
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================================================================================
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DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 1 ionmov = 0 iscf = -2 lmnmax = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 64
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mpw = 395 nfft = 8000 nkpt = 64
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================================================================================
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P This job should need less than 5.706 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.088 Mbytes ; DEN or POT disk file : 0.124 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 =512 , 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 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
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amu 1.40067400E+01
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bdberry1 0 0 0 0
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bdberry2 0 0 0 0
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bdberry3 1 4 1 1
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berryopt1 0
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berryopt2 0
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berryopt3 1
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chksymtnons 0
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diemac 1.00000000E+00
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diemix 5.00000000E-01
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ecut 5.00000000E+00 Hartree
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enunit 2
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getwfk1 0
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getwfk2 1
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getwfk3 2
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intxc 1
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iscf1 7
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iscf2 -2
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iscf3 -2
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jdtset 1 2 3
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kberry1 0 0 0
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kberry2 0 0 0
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kberry3 1 0 0 0 0 1
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kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 0
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kptopt2 1
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kptopt3 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen1 3.00000000E+01
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kptrlen2 3.60000000E+01
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kptrlen3 3.60000000E+01
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P mkmem1 1
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P mkmem2 4
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P mkmem3 64
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natom 1
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nband1 4 4
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nband2 4
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nband3 4
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nberry1 1
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nberry2 1
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nberry3 2
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ndtset 3
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ngfft 20 20 20
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nkpt1 1
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nkpt2 4
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nkpt3 64
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nspden 2
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nsppol 2
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nstep 50
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nsym 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000
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occopt1 2
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occopt2 1
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occopt3 1
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 221
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spinmagntarget 1.00000000E+00
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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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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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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 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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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 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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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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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 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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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 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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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 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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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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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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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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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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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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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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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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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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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
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0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
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0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
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0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
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0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
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0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
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0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
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0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
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0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
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0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
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0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
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0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
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-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
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0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
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-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
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0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
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-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
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0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
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-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
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0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
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tolwfr 1.00000000E-09
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typat 1
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wtk1 1.00000
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wtk2 0.12500 0.37500 0.37500 0.12500
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wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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xangst 0.0000000000E+00 0.0000000000E+00 9.5251897546E-02
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xcart 0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
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xred 0.0000000000E+00 0.0000000000E+00 2.0000000000E-02
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znucl 7.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 3.
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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: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 389, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
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R(2)= 0.0000000 9.0000000 0.0000000 G(2)= 0.0000000 0.1111111 0.0000000
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R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
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Unit cell volume ucvol= 7.2900000E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.20769
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 6.092348 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/7n.pspnc
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/7n.pspnc
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- Troullier-Martins psp for element N Thu Oct 27 17:29:45 EDT 1994
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- 7.00000 5.00000 940714 znucl, zion, pspdat
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1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 9.676 16.205 1 1.4975844 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 17.792 24.348 0 1.4975844 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.67622446232424 2.19275283188720 0.59171052714445 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.31070843
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--- l ekb(1:nproj) -->
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0 5.141679
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pspatm: atomic psp has been read and splines computed
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6.55354214E+00 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 389.000 389.000
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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: 50, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-09, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -9.3217190070684 -9.322E+00 8.203E-04 9.340E+01
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ETOT 2 -9.4646834360390 -1.430E-01 2.632E-08 3.957E+00
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ETOT 3 -9.4655432429850 -8.598E-04 2.187E-06 1.313E+00
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ETOT 4 -9.4656487402692 -1.055E-04 7.046E-06 6.791E-03
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ETOT 5 -9.4656496077237 -8.675E-07 6.596E-08 3.138E-04
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ETOT 6 -9.4656498178285 -2.101E-07 9.100E-10 2.373E-06
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At SCF step 6 max residual= 9.10E-10 < tolwfr= 1.00E-09 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12968555E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12968555E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.12968555E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 9.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 9.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.2900000E+02
|
|
convergence: {deltae: -2.101E-07, res2: 2.373E-06, residm: 9.100E-10, diffor: null, }
|
|
etotal : -9.46564982E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.95081567E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.12968555E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.12968555E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.12968555E-04, ]
|
|
pressure_GPa: -1.5092E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 2.0000E-02, N]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 2.856652 0.909213 3.765865 1.947439
|
|
---------------------------------------------------------------------
|
|
Sum: 2.856652 0.909213 3.765865 1.947439
|
|
Total magnetization (from the atomic spheres): 1.947439
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.325E-11; max= 90.998E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.020000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.09525189754620
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file tsv2_81o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.19508 Average Vxc (hartree)= -0.12648
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.90722 -0.19639 -0.19583 -0.19508
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.78302 -0.08347 -0.08004 -0.07932
|
|
Fermi (or HOMO) energy (eV) = -5.30844 Average Vxc (eV)= -3.44156
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-24.68666 -5.34405 -5.32894 -5.30844
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-21.30711 -2.27146 -2.17792 -2.15851
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.96717109274335E+00
|
|
hartree : 3.38214183340147E+00
|
|
xc : -2.55766849705749E+00
|
|
Ewald energy : -3.94069094372337E+00
|
|
psp_core : 8.98976974510550E-03
|
|
local_psp : -1.23965834890921E+01
|
|
non_local_psp : 2.07099041615453E+00
|
|
total_energy : -9.46564981782851E+00
|
|
total_energy_eV : -2.57573430677271E+02
|
|
band_energy : -2.27754661973454E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12968555E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12968555E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.12968555E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5092E+01 GPa]
|
|
- sigma(1 1)= 1.50920534E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.50920534E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.50920534E+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: 1, nkpt: 4, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 395, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+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 : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
|
|
R(2)= 0.0000000 9.0000000 0.0000000 G(2)= 0.0000000 0.1111111 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 7.2900000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.20769
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.092348 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tsv2_81o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tsv2_81o_DS2_EIG
|
|
|
|
SPIN UP channel
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
4.89E-10 1.65E-10 9.83E-10 6.19E-10
|
|
-9.0727E-01 -1.9726E-01 -1.9336E-01 -1.9292E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
SPIN DOWN channel
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
1.46E-10 1.10E-10 4.69E-10 2.26E-10
|
|
-7.8313E-01 -8.1693E-02 -7.4801E-02 -7.4035E-02
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 9.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 9.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.2900000E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.831E-10, diffor: 0.000E+00, }
|
|
etotal : -9.46564982E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.95081567E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 2.0000E-02, N]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 2.856652 0.909213 3.765865 1.947439
|
|
---------------------------------------------------------------------
|
|
Sum: 2.856652 0.909213 3.765865 1.947439
|
|
Total magnetization (from the atomic spheres): 1.947439
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.884E-11; max= 98.312E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.020000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.09525189754620
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file tsv2_81o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.90727 -0.19726 -0.19336 -0.19292
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.78313 -0.08169 -0.07480 -0.07403
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 4 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-24.68794 -5.36772 -5.26160 -5.24975
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 4 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-21.31010 -2.22299 -2.03545 -2.01459
|
|
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: 1, nkpt: 64, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 395, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+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 : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 0.0000000 0.0000000
|
|
R(2)= 0.0000000 9.0000000 0.0000000 G(2)= 0.0000000 0.1111111 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 7.2900000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.20769
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.092348 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tsv2_81o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tsv2_81o_DS3_EIG
|
|
|
|
SPIN UP channel
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
4.89E-10 1.65E-10 9.83E-10 6.19E-10
|
|
-9.0727E-01 -1.9726E-01 -1.9336E-01 -1.9292E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
SPIN DOWN channel
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
1.46E-10 1.10E-10 4.69E-10 2.26E-10
|
|
-7.8313E-01 -8.1693E-02 -7.4801E-02 -7.4035E-02
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
0.02778 0.00000 0.00000 (in cartesian coordinates - atomic units)
|
|
From band number 1 to band number 4 for spin up,
|
|
from band number 1 to band number 1 for spin down.
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -1.992067792E-16
|
|
Ionic phase 0.000000000E+00
|
|
Total phase -1.992067792E-16
|
|
Remapping in [-1,1] -1.992067792E-16
|
|
|
|
Polarization -2.459342953E-18 (a.u. of charge)/bohr^2
|
|
Polarization -1.407107204E-16 C/m^2
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.00000 0.00000 0.25000 (in reduced coordinates)
|
|
0.00000 0.00000 0.02778 (in cartesian coordinates - atomic units)
|
|
From band number 1 to band number 4 for spin up,
|
|
from band number 1 to band number 1 for spin down.
|
|
|
|
Summary of the results
|
|
Electronic Berry phase -1.005397031E-01
|
|
Ionic phase 1.000000000E-01
|
|
Total phase -5.397030508E-04
|
|
Remapping in [-1,1] -5.397030508E-04
|
|
|
|
Polarization -6.663000627E-06 (a.u. of charge)/bohr^2
|
|
Polarization -3.812219916E-04 C/m^2
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 9.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 9.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.2900000E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.831E-10, diffor: 0.000E+00, }
|
|
etotal : -9.46564982E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.95081567E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 2.0000E-02, N]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 2.856652 0.909213 3.765865 1.947439
|
|
---------------------------------------------------------------------
|
|
Sum: 2.856652 0.909213 3.765865 1.947439
|
|
Total magnetization (from the atomic spheres): 1.947439
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.459E-11; max= 98.312E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.020000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.09525189754620
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file tsv2_81o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.90727 -0.19726 -0.19336 -0.19292
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.78313 -0.08169 -0.07480 -0.07403
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 64 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-24.68794 -5.36772 -5.26160 -5.24975
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 64 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 0.01563, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-21.31010 -2.22299 -2.03545 -2.01459
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
|
|
amu 1.40067400E+01
|
|
bdberry1 0 0 0 0
|
|
bdberry2 0 0 0 0
|
|
bdberry3 1 4 1 1
|
|
berryopt1 0
|
|
berryopt2 0
|
|
berryopt3 1
|
|
chksymtnons 0
|
|
diemac 1.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 5.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -9.4656498178E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
intxc 1
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
jdtset 1 2 3
|
|
kberry1 0 0 0
|
|
kberry2 0 0 0
|
|
kberry3 1 0 0 0 0 1
|
|
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 0
|
|
kptopt2 1
|
|
kptopt3 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen1 3.00000000E+01
|
|
kptrlen2 3.60000000E+01
|
|
kptrlen3 3.60000000E+01
|
|
P mkmem1 1
|
|
P mkmem2 4
|
|
P mkmem3 64
|
|
natom 1
|
|
nband1 4 4
|
|
nband2 4
|
|
nband3 4
|
|
nberry1 1
|
|
nberry2 1
|
|
nberry3 2
|
|
ndtset 3
|
|
ngfft 20 20 20
|
|
nkpt1 1
|
|
nkpt2 4
|
|
nkpt3 64
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 50
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occopt1 2
|
|
occopt2 1
|
|
occopt3 1
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
spinmagntarget 1.00000000E+00
|
|
strten1 5.1296855507E-04 5.1296855507E-04 5.1296855507E-04
|
|
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
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
|
|
0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
|
|
0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
|
|
0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0400000
|
|
0.0000000 0.0000000 0.0400000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
|
|
0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
|
|
0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
|
|
0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
|
|
0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
|
|
0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
|
|
0.0000000 -0.0200000 0.0200000 0.0000000 0.0200000 0.0200000
|
|
0.0000000 0.0200000 0.0200000 0.0000000 -0.0200000 0.0200000
|
|
-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
|
|
0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
|
|
-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
|
|
0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
|
|
-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
|
|
0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
|
|
-0.0200000 0.0000000 0.0200000 0.0200000 0.0000000 0.0200000
|
|
0.0200000 0.0000000 0.0200000 -0.0200000 0.0000000 0.0200000
|
|
tolwfr 1.00000000E-09
|
|
typat 1
|
|
wtk1 1.00000
|
|
wtk2 0.12500 0.37500 0.37500 0.12500
|
|
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
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 9.5251897546E-02
|
|
xcart 0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
|
|
xred 0.0000000000E+00 0.0000000000E+00 2.0000000000E-02
|
|
znucl 7.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 1.2 0.02 0.000
|
|
- Total wall clock time (s,m,h): 1.2 0.02 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 = 1.2, wall_time = 1.2
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.260 22.6 0.275 23.2 2919 -1.00 0.95 0.95
|
|
- pspini 0.129 11.2 0.129 10.9 3 -1.00 1.00 1.00
|
|
- timing timab 0.115 9.9 0.114 9.6 10 -1.00 1.01 1.01
|
|
- get_dtsets_pspheads 0.104 9.0 0.104 8.8 1 -1.00 1.00 1.00
|
|
- ewald 0.088 7.6 0.088 7.4 3 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.034 3.0 0.034 2.9 1 -1.00 1.01 1.01
|
|
- abinit(after driver) 0.030 2.6 0.031 2.6 1 -1.00 0.98 0.98
|
|
- stress 0.024 2.1 0.024 2.0 1 -1.00 0.99 0.99
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.024 2.1 0.018 1.5 -1 -1.00 1.31 1.31
|
|
- ewald2 (+vdw_dftd) 0.023 2.0 0.023 1.9 1 -1.00 1.02 1.02
|
|
- abinit(chkinp,chkvars) 0.023 2.0 0.023 1.9 1 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.022 1.9 0.017 1.4 2919 -1.00 1.29 1.29
|
|
- vtowfk(ssdiag) 0.020 1.8 0.023 1.9 -1 -1.00 0.89 0.89
|
|
- fourdp 0.018 1.6 0.053 4.5 112 -1.00 0.34 0.34
|
|
- projbd 0.018 1.6 0.012 1.0 3790 -1.00 1.50 1.50
|
|
- xc:pot/=fourdp 0.015 1.3 0.014 1.2 9 -1.00 1.08 1.08
|
|
- newkpt(excl. rwwf ) 0.014 1.2 0.014 1.2 -1 -1.00 1.01 1.01
|
|
- others (143) 0.022 1.9 0.018 1.5 -1 -1.00 1.23 1.23
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 0.984 85.4 1.014 85.6 0.97 0.97
|
|
|
|
- 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 = 1.2, wall_time = 1.2
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.260 22.6 0.275 23.2 2919 -1.00 0.95 0.95
|
|
- pspini 0.129 11.2 0.129 10.9 3 -1.00 1.00 1.00
|
|
- timing timab 0.115 9.9 0.114 9.6 10 -1.00 1.01 1.01
|
|
- get_dtsets_pspheads 0.104 9.0 0.104 8.8 1 -1.00 1.00 1.00
|
|
- ewald 0.088 7.6 0.088 7.4 3 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.034 3.0 0.034 2.9 1 -1.00 1.01 1.01
|
|
- abinit(after driver) 0.030 2.6 0.031 2.6 1 -1.00 0.98 0.98
|
|
- stress 0.024 2.1 0.024 2.0 1 -1.00 0.99 0.99
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.024 2.1 0.018 1.5 -1 -1.00 1.31 1.31
|
|
- ewald2 (+vdw_dftd) 0.023 2.0 0.023 1.9 1 -1.00 1.02 1.02
|
|
- abinit(chkinp,chkvars) 0.023 2.0 0.023 1.9 1 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.022 1.9 0.017 1.4 2919 -1.00 1.29 1.29
|
|
- vtowfk(ssdiag) 0.020 1.8 0.023 1.9 -1 -1.00 0.89 0.89
|
|
- fourdp 0.018 1.6 0.053 4.5 112 -1.00 0.34 0.34
|
|
- projbd 0.018 1.6 0.012 1.0 3790 -1.00 1.50 1.50
|
|
- xc:pot/=fourdp 0.015 1.3 0.014 1.2 9 -1.00 1.08 1.08
|
|
- newkpt(excl. rwwf ) 0.014 1.2 0.014 1.2 -1 -1.00 1.01 1.01
|
|
- others (143) 0.022 1.9 0.018 1.5 -1 -1.00 1.23 1.23
|
|
-<END_TIMER>
|
|
|
|
- subtotal 0.984 85.4 1.014 85.6 0.97 0.97
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.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/#romero2020
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-
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- [3] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
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- 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,
|
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- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
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- Proc. 0 individual time (sec): cpu= 1.2 wall= 1.2
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================================================================================
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Calculation completed.
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.Delivered 20 WARNINGs and 21 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 1.2 wall= 1.2
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