mirror of https://github.com/abinit/abinit.git
1177 lines
67 KiB
Plaintext
1177 lines
67 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI 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 : Fri 13 Sep 2024.
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- ( at 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t73/t73.abi
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- output file -> t73.abo
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- root for input files -> t73i
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- root for output files -> t73o
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DATASET 1 : the unit cell is not primitive
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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 = 1
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lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 64 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 6480 nkpt = 3
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================================================================================
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P This job should need less than 3.311 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.168 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 2 : the unit cell is not primitive
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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 = 1
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lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 4
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mpw = 302 nfft = 6480 nkpt = 4
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================================================================================
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P This job should need less than 3.369 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.223 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
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================================================================================
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DATASET 3 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
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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 = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 4
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mpw = 302 nfft = 6480 nkpt = 4
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================================================================================
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P This job should need less than 3.368 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.223 Mbytes ; DEN or POT disk file : 0.051 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 1.0400000000E+01 2.6000000000E+00 2.6000000000E+00 Bohr
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amu 1.00794000E+00
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chkprim 0
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ecut 2.00000000E+01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 1
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getwfk3 1
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ixc 11
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jdtset 1 2 3
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kpt1 5.00000000E-01 1.25000000E-01 1.25000000E-01
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5.00000000E-01 3.75000000E-01 1.25000000E-01
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5.00000000E-01 3.75000000E-01 3.75000000E-01
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kpt2 5.00000000E-01 1.25000000E-01 1.25000000E-01
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5.00000000E-01 3.75000000E-01 1.25000000E-01
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5.00000000E-01 1.25000000E-01 3.75000000E-01
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5.00000000E-01 3.75000000E-01 3.75000000E-01
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kpt3 5.00000000E-01 1.25000000E-01 1.25000000E-01
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5.00000000E-01 3.75000000E-01 1.25000000E-01
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5.00000000E-01 1.25000000E-01 3.75000000E-01
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5.00000000E-01 3.75000000E-01 3.75000000E-01
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kptrlatt 1 0 0 0 4 0 0 0 4
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kptrlen 1.04000000E+01
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P mkmem1 3
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P mkmem2 4
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P mkmem3 4
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natom 4
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nband1 12
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nband2 12
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nband3 12
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ndtset 3
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ngfft 45 12 12
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nkpt1 3
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nkpt2 4
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nkpt3 4
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nstep 20
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nsym1 64
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nsym2 16
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nsym3 8
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ntypat 1
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occ1 2.000000 2.000000 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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2.000000 2.000000 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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2.000000 2.000000 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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occ2 2.000000 2.000000 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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2.000000 2.000000 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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2.000000 2.000000 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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2.000000 2.000000 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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occ3 2.000000 2.000000 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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2.000000 2.000000 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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2.000000 2.000000 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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2.000000 2.000000 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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occopt 7
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup1 0
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spgroup2 0
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spgroup3 51
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symafm1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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symafm2 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1
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symafm3 1 1 1 1 1 1 1 1
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symrel1 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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-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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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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-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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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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-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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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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-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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symrel2 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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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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symrel3 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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tnons1 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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tnons3 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tolvrs 5.00000000E-15
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tsmear 2.00000000E-01 Hartree
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typat 1 1 1 1
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wtk1 0.25000 0.50000 0.25000
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wtk2 0.25000 0.25000 0.25000 0.25000
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wtk3 0.25000 0.25000 0.25000 0.25000
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xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3758607423E+00 0.0000000000E+00 0.0000000000E+00
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2.7517214847E+00 0.0000000000E+00 0.0000000000E+00
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4.1275822270E+00 0.0000000000E+00 0.0000000000E+00
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xangst2 0.0000000000E+00 0.0000000000E+00 1.3758607423E-03
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1.3758607423E+00 0.0000000000E+00 -1.3758607423E-03
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2.7517214847E+00 0.0000000000E+00 1.3758607423E-03
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4.1275822270E+00 0.0000000000E+00 -1.3758607423E-03
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xangst3 0.0000000000E+00 0.0000000000E+00 2.7517214847E-03
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1.3758607423E+00 0.0000000000E+00 0.0000000000E+00
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2.7517214847E+00 0.0000000000E+00 -2.7517214847E-03
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4.1275822270E+00 0.0000000000E+00 0.0000000000E+00
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xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.2000000000E+00 0.0000000000E+00 0.0000000000E+00
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7.8000000000E+00 0.0000000000E+00 0.0000000000E+00
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xcart2 0.0000000000E+00 0.0000000000E+00 2.6000000000E-03
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2.6000000000E+00 0.0000000000E+00 -2.6000000000E-03
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5.2000000000E+00 0.0000000000E+00 2.6000000000E-03
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7.8000000000E+00 0.0000000000E+00 -2.6000000000E-03
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xcart3 0.0000000000E+00 0.0000000000E+00 5.2000000000E-03
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2.6000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.2000000000E+00 0.0000000000E+00 -5.2000000000E-03
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7.8000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
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2.5000000000E-01 0.0000000000E+00 -1.0000000000E-03
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5.0000000000E-01 0.0000000000E+00 1.0000000000E-03
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7.5000000000E-01 0.0000000000E+00 -1.0000000000E-03
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xred3 0.0000000000E+00 0.0000000000E+00 2.0000000000E-03
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2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 0.0000000000E+00 -2.0000000000E-03
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7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 1.00000
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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: 4, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
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cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
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electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-01, }
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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)= 10.4000000 0.0000000 0.0000000 G(1)= 0.0961538 0.0000000 0.0000000
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R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
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R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
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Unit cell volume ucvol= 7.0304000E+01 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= 45 12 12
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ecut(hartree)= 20.000 => boxcut(ratio)= 2.10155
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
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- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
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- 1.00000 1.00000 960508 znucl, zion, pspdat
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2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.2000000
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cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
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rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
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rrp= 0.0000000; h1p= 0.0000000
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- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -0.00480358
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-7.68572861E-02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 298.500 298.492
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 5.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.2447480507396 -2.245E+00 2.618E-02 2.279E+00
|
|
ETOT 2 -2.2457876800112 -1.040E-03 8.403E-07 3.366E-02
|
|
ETOT 3 -2.2457923857729 -4.706E-06 6.305E-07 5.736E-05
|
|
ETOT 4 -2.2457924014614 -1.569E-08 4.928E-09 1.643E-07
|
|
ETOT 5 -2.2457924015226 -6.115E-11 1.764E-11 2.330E-10
|
|
ETOT 6 -2.2457924015226 -6.617E-14 4.853E-13 2.928E-13
|
|
ETOT 7 -2.2457924015226 -3.997E-15 1.164E-12 6.133E-14
|
|
ETOT 8 -2.2457924015226 3.997E-15 4.365E-13 2.685E-14
|
|
ETOT 9 -2.2457924015226 -9.326E-15 8.537E-13 7.902E-18
|
|
|
|
At SCF step 9 vres2 = 7.90E-18 < tolvrs= 5.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31369958E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31370058E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31370058E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.4000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 2.6000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 2.6000000, ]
|
|
lattice_lengths: [ 10.40000, 2.60000, 2.60000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.0304000E+01
|
|
convergence: {deltae: -9.326E-15, res2: 7.902E-18, residm: 8.537E-13, diffor: null, }
|
|
etotal : -2.24579240E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.55954575E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.31369958E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.31370058E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.31370058E-03, ]
|
|
pressure_GPa: 3.8650E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 2.5000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 7.5000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77784300
|
|
2 2.00000 1.76579688
|
|
3 2.00000 1.76835188
|
|
4 2.00000 1.76579688
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.642E-15; max= 85.368E-14
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.750000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.37586074233400 0.00000000000000 0.00000000000000
|
|
3 2.75172148466800 0.00000000000000 0.00000000000000
|
|
4 4.12758222700200 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.400000000000 2.600000000000 2.600000000000 bohr
|
|
= 5.503442969336 1.375860742334 1.375860742334 angstroms
|
|
prteigrs : about to open file t73o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15595 Average Vxc (hartree)= -0.42343
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.5000 0.1250 0.1250 (reduced coord)
|
|
-0.35173 -0.35173 -0.01066 -0.01066 0.78843 0.78844 1.67961 1.67961
|
|
1.95605 1.95605 1.95605 1.95605
|
|
occupation numbers for kpt# 1
|
|
1.99967 1.99967 1.76126 1.76126 0.00001 0.00001 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.25515597928824E+00
|
|
hartree : 4.94532457914713E-02
|
|
xc : -1.39474997519771E+00
|
|
Ewald energy : -2.18253652267740E+00
|
|
psp_core : -1.09321355980820E-03
|
|
local_psp : -8.02690886668095E-01
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -2.07646137302330E+00
|
|
'-kT*entropy' : -1.69331028499327E-01
|
|
total_energy : -2.24579240152263E+00
|
|
total_energy_eV : -6.11111191077035E+01
|
|
band_energy : -2.64162735569749E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31369958E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31370058E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31370058E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.8650E+01 GPa]
|
|
- sigma(1 1)= -3.86503694E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.86503991E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.86503991E+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: 4, nkpt: 4, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-01, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
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)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.4000000 0.0000000 0.0000000 G(1)= 0.0961538 0.0000000 0.0000000
|
|
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
|
|
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
|
|
Unit cell volume ucvol= 7.0304000E+01 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= 45 12 12
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.10155
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t73o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 298.500 298.492
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 5.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.2457835936274 -2.246E+00 4.170E-04 4.017E-02
|
|
ETOT 2 -2.2457921412711 -8.548E-06 3.083E-03 8.261E-04
|
|
ETOT 3 -2.2457923594825 -2.182E-07 7.080E-07 1.977E-06
|
|
ETOT 4 -2.2457923599881 -5.056E-10 8.804E-10 6.554E-10
|
|
ETOT 5 -2.2457923599883 -1.217E-13 6.832E-10 7.815E-13
|
|
ETOT 6 -2.2457923599883 1.776E-15 8.464E-12 2.213E-15
|
|
|
|
At SCF step 6 vres2 = 2.21E-15 < tolvrs= 5.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31370401E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31369742E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31369703E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.4000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 2.6000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 2.6000000, ]
|
|
lattice_lengths: [ 10.40000, 2.60000, 2.60000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.0304000E+01
|
|
convergence: {deltae: 1.776E-15, res2: 2.213E-15, residm: 8.464E-12, diffor: null, }
|
|
etotal : -2.24579236E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.55954626E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.31370401E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.31369742E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.31369703E-03, ]
|
|
pressure_GPa: 3.8650E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 1.0000E-03, H]
|
|
- [ 2.5000E-01, 0.0000E+00, -1.0000E-03, H]
|
|
- [ 5.0000E-01, 0.0000E+00, 1.0000E-03, H]
|
|
- [ 7.5000E-01, 0.0000E+00, -1.0000E-03, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -7.98841353E-06, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 7.98841353E-06, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -7.98841353E-06, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 7.98841353E-06, ]
|
|
force_length_stats: {min: 7.98841353E-06, max: 7.98841353E-06, mean: 7.98841353E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77599716
|
|
2 2.00000 1.76136547
|
|
3 2.00000 1.77365736
|
|
4 2.00000 1.76136547
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.298E-14; max= 84.642E-13
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.001000000000
|
|
0.250000000000 0.000000000000 -0.001000000000
|
|
0.500000000000 0.000000000000 0.001000000000
|
|
0.750000000000 0.000000000000 -0.001000000000
|
|
rms dE/dt= 1.1991E-05; max dE/dt= 2.0770E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000020769875
|
|
2 0.000000000000 0.000000000000 -0.000020769875
|
|
3 0.000000000000 0.000000000000 0.000020769875
|
|
4 0.000000000000 0.000000000000 -0.000020769875
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00137586074233
|
|
2 1.37586074233400 0.00000000000000 -0.00137586074233
|
|
3 2.75172148466800 0.00000000000000 0.00137586074233
|
|
4 4.12758222700200 0.00000000000000 -0.00137586074233
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000798841353
|
|
2 -0.00000000000000 -0.00000000000000 0.00000798841353
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000798841353
|
|
4 -0.00000000000000 -0.00000000000000 0.00000798841353
|
|
frms,max,avg= 4.6121127E-06 7.9884135E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00041078070551
|
|
2 -0.00000000000000 -0.00000000000000 0.00041078070551
|
|
3 -0.00000000000000 -0.00000000000000 -0.00041078070551
|
|
4 -0.00000000000000 -0.00000000000000 0.00041078070551
|
|
frms,max,avg= 2.3716435E-04 4.1078071E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.400000000000 2.600000000000 2.600000000000 bohr
|
|
= 5.503442969336 1.375860742334 1.375860742334 angstroms
|
|
prteigrs : about to open file t73o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15595 Average Vxc (hartree)= -0.42343
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.5000 0.1250 0.1250 (reduced coord)
|
|
-0.35173 -0.35173 -0.01066 -0.01066 0.78843 0.78844 1.67961 1.67961
|
|
1.95605 1.95605 1.95605 1.95605
|
|
occupation numbers for kpt# 1
|
|
1.99967 1.99967 1.76126 1.76126 0.00001 0.00001 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.25515564474408E+00
|
|
hartree : 4.94530643799588E-02
|
|
xc : -1.39474983797475E+00
|
|
Ewald energy : -2.18253702646399E+00
|
|
psp_core : -1.09321355980820E-03
|
|
local_psp : -8.02689854200423E-01
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -2.07646122307493E+00
|
|
'-kT*entropy' : -1.69331136913318E-01
|
|
total_energy : -2.24579235998825E+00
|
|
total_energy_eV : -6.11111179774956E+01
|
|
band_energy : -2.64162223664169E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31370401E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31369742E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31369703E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.8650E+01 GPa]
|
|
- sigma(1 1)= -3.86504998E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.86503060E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.86502946E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 4, nkpt: 4, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-01, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
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)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.4000000 0.0000000 0.0000000 G(1)= 0.0961538 0.0000000 0.0000000
|
|
R(2)= 0.0000000 2.6000000 0.0000000 G(2)= 0.0000000 0.3846154 0.0000000
|
|
R(3)= 0.0000000 0.0000000 2.6000000 G(3)= 0.0000000 0.0000000 0.3846154
|
|
Unit cell volume ucvol= 7.0304000E+01 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= 45 12 12
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.10155
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t73o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 298.500 298.492
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 5.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.2456517901305 -2.246E+00 7.298E-02 3.827E-02
|
|
ETOT 2 -2.2457920732036 -1.403E-04 8.230E-06 1.306E-03
|
|
ETOT 3 -2.2457923567347 -2.835E-07 3.705E-07 2.278E-06
|
|
ETOT 4 -2.2457923573133 -5.785E-10 2.522E-06 4.402E-09
|
|
ETOT 5 -2.2457923573144 -1.142E-12 3.184E-07 5.224E-11
|
|
ETOT 6 -2.2457923573144 -1.821E-14 2.425E-06 3.620E-12
|
|
ETOT 7 -2.2457923573144 -4.441E-16 3.746E-07 2.758E-15
|
|
|
|
At SCF step 7 vres2 = 2.76E-15 < tolvrs= 5.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31370452E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31369699E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31369736E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.4000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 2.6000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 2.6000000, ]
|
|
lattice_lengths: [ 10.40000, 2.60000, 2.60000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.0304000E+01
|
|
convergence: {deltae: -4.441E-16, res2: 2.758E-15, residm: 3.746E-07, diffor: null, }
|
|
etotal : -2.24579236E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.55954617E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.31370452E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.31369699E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.31369736E-03, ]
|
|
pressure_GPa: 3.8650E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 2.0000E-03, H]
|
|
- [ 2.5000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.0000E-01, 0.0000E+00, -2.0000E-03, H]
|
|
- [ 7.5000E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -8.50239921E-06, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, 8.50239921E-06, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 8.50239921E-06, mean: 4.25119960E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77610302
|
|
2 2.00000 1.76579625
|
|
3 2.00000 1.77729178
|
|
4 2.00000 1.76579625
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.223E-09; max= 37.461E-08
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.002000000000
|
|
0.250000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.000000000000 -0.002000000000
|
|
0.750000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 9.0248E-06; max dE/dt= 2.2106E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000022106238
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.000022106238
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00275172148467
|
|
2 1.37586074233400 0.00000000000000 0.00000000000000
|
|
3 2.75172148466800 0.00000000000000 -0.00275172148467
|
|
4 4.12758222700200 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000850239921
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00000850239921
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.4710899E-06 8.5023992E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00043721090940
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00043721090940
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.7849061E-04 4.3721091E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.400000000000 2.600000000000 2.600000000000 bohr
|
|
= 5.503442969336 1.375860742334 1.375860742334 angstroms
|
|
prteigrs : about to open file t73o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15595 Average Vxc (hartree)= -0.42343
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.5000 0.1250 0.1250 (reduced coord)
|
|
-0.35173 -0.35173 -0.01066 -0.01066 0.78843 0.78844 1.67961 1.67961
|
|
1.95598 1.95598 1.95612 1.95612
|
|
occupation numbers for kpt# 1
|
|
1.99967 1.99967 1.76126 1.76126 0.00001 0.00001 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.25515565422665E+00
|
|
hartree : 4.94530602953778E-02
|
|
xc : -1.39474983593224E+00
|
|
Ewald energy : -2.18253702817153E+00
|
|
psp_core : -1.09321355980820E-03
|
|
local_psp : -8.02689841374801E-01
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -2.07646120451634E+00
|
|
'-kT*entropy' : -1.69331152798086E-01
|
|
total_energy : -2.24579235731443E+00
|
|
total_energy_eV : -6.11111179047372E+01
|
|
band_energy : -2.64162208678669E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.31370452E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.31369699E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.31369736E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.8650E+01 GPa]
|
|
- sigma(1 1)= -3.86505148E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.86502933E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -3.86503041E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0400000000E+01 2.6000000000E+00 2.6000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
chkprim 0
|
|
ecut 2.00000000E+01 Hartree
|
|
etotal1 -2.2457924015E+00
|
|
etotal2 -2.2457923600E+00
|
|
etotal3 -2.2457923573E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -7.9884135331E-06
|
|
-0.0000000000E+00 -0.0000000000E+00 7.9884135331E-06
|
|
-0.0000000000E+00 -0.0000000000E+00 -7.9884135331E-06
|
|
-0.0000000000E+00 -0.0000000000E+00 7.9884135331E-06
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -8.5023992087E-06
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 8.5023992087E-06
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kpt1 5.00000000E-01 1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt2 5.00000000E-01 1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 1.25000000E-01 3.75000000E-01
|
|
5.00000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt3 5.00000000E-01 1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 1.25000000E-01 3.75000000E-01
|
|
5.00000000E-01 3.75000000E-01 3.75000000E-01
|
|
kptrlatt 1 0 0 0 4 0 0 0 4
|
|
kptrlen 1.04000000E+01
|
|
P mkmem1 3
|
|
P mkmem2 4
|
|
P mkmem3 4
|
|
natom 4
|
|
nband1 12
|
|
nband2 12
|
|
nband3 12
|
|
ndtset 3
|
|
ngfft 45 12 12
|
|
nkpt1 3
|
|
nkpt2 4
|
|
nkpt3 4
|
|
nstep 20
|
|
nsym1 64
|
|
nsym2 16
|
|
nsym3 8
|
|
ntypat 1
|
|
occ1 1.999669 1.999669 1.761258 1.761258 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.761258 1.761258 0.238667 0.238667 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.238667 0.238667 0.000533 0.000533 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.999669 1.999669 1.761258 1.761258 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.761258 1.761257 0.238667 0.238667 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.761257 1.761257 0.238669 0.238669 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.238666 0.238666 0.000533 0.000533 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 1.999669 1.999669 1.761258 1.761258 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.761258 1.761257 0.238667 0.238667 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.761257 1.761257 0.238669 0.238669 0.000008 0.000008
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.238666 0.238666 0.000533 0.000533 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 0
|
|
spgroup2 0
|
|
spgroup3 51
|
|
strten1 -1.3136995764E-03 -1.3137005837E-03 -1.3137005837E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -1.3137040074E-03 -1.3136974221E-03 -1.3136970314E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -1.3137045188E-03 -1.3136969902E-03 -1.3136973562E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symafm1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1
|
|
symafm2 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-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
|
|
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
|
|
-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
|
|
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 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 -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 -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
|
|
symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.2500000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tolvrs 5.00000000E-15
|
|
tsmear 2.00000000E-01 Hartree
|
|
typat 1 1 1 1
|
|
wtk1 0.25000 0.50000 0.25000
|
|
wtk2 0.25000 0.25000 0.25000 0.25000
|
|
wtk3 0.25000 0.25000 0.25000 0.25000
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3758607423E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7517214847E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.1275822270E+00 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 1.3758607423E-03
|
|
1.3758607423E+00 0.0000000000E+00 -1.3758607423E-03
|
|
2.7517214847E+00 0.0000000000E+00 1.3758607423E-03
|
|
4.1275822270E+00 0.0000000000E+00 -1.3758607423E-03
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 2.7517214847E-03
|
|
1.3758607423E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7517214847E+00 0.0000000000E+00 -2.7517214847E-03
|
|
4.1275822270E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.8000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 2.6000000000E-03
|
|
2.6000000000E+00 0.0000000000E+00 -2.6000000000E-03
|
|
5.2000000000E+00 0.0000000000E+00 2.6000000000E-03
|
|
7.8000000000E+00 0.0000000000E+00 -2.6000000000E-03
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 5.2000000000E-03
|
|
2.6000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2000000000E+00 0.0000000000E+00 -5.2000000000E-03
|
|
7.8000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
|
|
2.5000000000E-01 0.0000000000E+00 -1.0000000000E-03
|
|
5.0000000000E-01 0.0000000000E+00 1.0000000000E-03
|
|
7.5000000000E-01 0.0000000000E+00 -1.0000000000E-03
|
|
xred3 0.0000000000E+00 0.0000000000E+00 2.0000000000E-03
|
|
2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 -2.0000000000E-03
|
|
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.8 wall= 2.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 5 WARNINGs and 24 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.8 wall= 2.9
|