mirror of https://github.com/abinit/abinit.git
1793 lines
93 KiB
Plaintext
1793 lines
93 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 19h10 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t51-t52-t53/t51.abi
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- output file -> t51.abo
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- root for input files -> t51i
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- root for output files -> t51o
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DATASET 11 : 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 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 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 = 523 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 9.631 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes.
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================================================================================
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DATASET 12 : 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 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 523 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 10.368 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.066 Mbytes ; DEN or POT disk file : 0.302 Mbytes.
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================================================================================
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DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 1045 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 16.185 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 1045 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 16.922 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 31.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 1045 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 16.185 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 32.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 1045 nfft = 19683 nkpt = 1
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================================================================================
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P This job should need less than 16.922 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.130 Mbytes ; DEN or POT disk file : 0.152 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 2.08980370E+02
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bs_loband11 0 0
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bs_loband12 0 0
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bs_loband21 0
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bs_loband22 0
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bs_loband31 0
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bs_loband32 0
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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getwfk11 0
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getwfk12 -1
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getwfk21 0
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getwfk22 -1
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getwfk31 0
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getwfk32 -1
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istwfk11 2
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istwfk12 2
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istwfk21 1
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istwfk22 1
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istwfk31 1
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istwfk32 1
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jdtset 11 12 21 22 31 32
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kptopt 0
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P mkmem 1
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natom 1
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nband11 4 4
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nband12 4
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nband21 8
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nband22 8
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nband31 8
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nband32 8
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ndtset 6
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ngfft 27 27 27
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nkpt 1
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nspden11 2
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nspden12 2
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nspden21 4
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nspden22 4
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nspden31 4
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nspden32 4
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nspinor11 1
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nspinor12 1
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nspinor21 2
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nspinor22 2
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nspinor31 2
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nspinor32 2
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nsppol11 2
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nsppol12 2
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nsppol21 1
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nsppol22 1
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nsppol31 1
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nsppol32 1
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nstep 20
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nsym11 48
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nsym12 48
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nsym21 1
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nsym22 1
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nsym31 1
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nsym32 1
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ntypat 1
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occ11 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000
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occ12 1.000000 1.000000 1.000000 0.000000
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1.000000 1.000000 0.000000 0.000000
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occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000
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occ22 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000
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occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000
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occ32 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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0.000000 0.000000
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occopt11 2
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occopt12 7
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occopt21 2
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occopt22 7
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occopt31 2
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occopt32 7
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prtkden 1
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so_psp 0
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spgroup11 221
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spgroup12 221
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spgroup21 1
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spgroup22 1
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spgroup31 1
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spgroup32 1
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spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
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symafm11 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
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symafm12 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
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symafm21 1
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symafm22 1
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symafm31 1
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symafm32 1
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symrel11 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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symrel12 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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symrel21 1 0 0 0 1 0 0 0 1
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symrel22 1 0 0 0 1 0 0 0 1
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symrel31 1 0 0 0 1 0 0 0 1
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symrel32 1 0 0 0 1 0 0 0 1
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tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons21 0.0000000 0.0000000 0.0000000
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tnons22 0.0000000 0.0000000 0.0000000
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tnons31 0.0000000 0.0000000 0.0000000
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tnons32 0.0000000 0.0000000 0.0000000
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toldfe 1.00000000E-07 Hartree
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tsmear11 1.00000000E-02 Hartree
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tsmear12 2.00000000E-02 Hartree
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tsmear21 1.00000000E-02 Hartree
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tsmear22 2.00000000E-02 Hartree
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tsmear31 1.00000000E-02 Hartree
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tsmear32 2.00000000E-02 Hartree
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typat 1
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usekden 1
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znucl 83.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 11.
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chkinp: Checking input parameters for consistency, jdtset= 12.
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chkinp: Checking input parameters for consistency, jdtset= 21.
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chkinp: Checking input parameters for consistency, jdtset= 22.
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chkinp: Checking input parameters for consistency, jdtset= 31.
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chkinp: Checking input parameters for consistency, jdtset= 32.
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================================================================================
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== DATASET 11 ==================================================================
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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: 11, }
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dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, }
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cutoff_energies: {ecut: 8.0, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 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= 27 27 27
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
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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/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- 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= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.73973578E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.3467030993134 -5.347E+00 1.080E-03 4.114E+01
|
|
ETOT 2 -5.4641040820062 -1.174E-01 1.048E-04 1.215E+01
|
|
ETOT 3 -5.4660705134398 -1.966E-03 1.846E-06 4.472E+00
|
|
ETOT 4 -5.4668801093025 -8.096E-04 4.801E-07 4.015E-01
|
|
ETOT 5 -5.4668954563596 -1.535E-05 3.888E-08 3.115E-02
|
|
ETOT 6 -5.4668959236761 -4.673E-07 3.181E-09 2.316E-03
|
|
ETOT 7 -5.4668961554603 -2.318E-07 3.563E-10 4.952E-05
|
|
ETOT 8 -5.4668961646172 -9.157E-09 2.814E-11 9.541E-07
|
|
ETOT 9 -5.4668961646368 -1.961E-11 1.539E-13 2.140E-07
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.961E-11 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0097E-02 at reduced coord. 0.0000 0.9259 0.9630
|
|
) Minimum= 8.4887E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.7406E+00
|
|
Spin up density [Ha/Bohr^3]
|
|
) Maximum= 2.1322E-02 at reduced coord. 0.9259 0.9630 0.9630
|
|
) Minimum= 8.4487E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.4362E+00
|
|
Spin down density [Ha/Bohr^3]
|
|
) Maximum= 9.8647E-03 at reduced coord. 0.0000 0.0000 0.9259
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 3.0441E-01
|
|
Magnetization (spin up - spin down) [Ha/Bohr^3]
|
|
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9259 0.9630
|
|
) Minimum= 8.4087E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.1318E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.961E-11, res2: 2.140E-07, residm: 1.539E-13, diffor: null, }
|
|
etotal : -5.46689616E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.23275782E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.69053232E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.69053232E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.69053232E-05, ]
|
|
pressure_GPa: 1.3800E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 1.060851 0.457904 1.518755 0.602947
|
|
---------------------------------------------------------------------
|
|
Sum: 1.060851 0.457904 1.518755 0.602947
|
|
Total magnetization (from the atomic spheres): 0.602947
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.539E-15; max= 15.393E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 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
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.12328 Average Vxc (hartree)= -0.14144
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49968 -0.12328 -0.12328 -0.12328
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42484 -0.05271 -0.05271 -0.05271
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74058788872037E+00
|
|
hartree : 1.20065641097314E+00
|
|
xc : -1.30059850363169E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78594644087366E+00
|
|
non_local_psp : 5.10527517170979E-02
|
|
total_energy : -5.46689616463680E+00
|
|
total_energy_eV : -1.48761810058694E+02
|
|
band_energy : -1.29434068258673E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69053232E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.69053232E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.69053232E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3800E+00 GPa]
|
|
- sigma(1 1)= -1.38000202E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.38000202E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.38000202E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 523, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t51o_DS11_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 magn
|
|
ETOT 1 -5.4670791837354 -5.47E+00 6.98E-15 4.40E-05 2.958
|
|
ETOT 2 -5.4670791946108 -1.09E-08 1.86E-16 9.58E-06 2.958
|
|
ETOT 3 -5.4670791962234 -1.61E-09 2.16E-13 3.35E-06 2.958
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.613E-09 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0092E-02 at reduced coord. 0.0000 0.9259 0.9630
|
|
) Minimum= 8.5806E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.7400E+00
|
|
Spin up density [Ha/Bohr^3]
|
|
) Maximum= 2.1229E-02 at reduced coord. 0.9259 0.9630 0.9630
|
|
) Minimum= 8.4129E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.4281E+00
|
|
Spin down density [Ha/Bohr^3]
|
|
) Maximum= 9.9287E-03 at reduced coord. 0.0000 0.0000 0.9259
|
|
) Minimum= 1.4398E-07 at reduced coord. 0.4815 0.4815 0.3704
|
|
Integrated= 3.1189E-01
|
|
Magnetization (spin up - spin down) [Ha/Bohr^3]
|
|
) Maximum= 1.5102E-02 at reduced coord. 0.9259 0.9259 0.9630
|
|
) Minimum= 8.2452E-06 at reduced coord. 0.4444 0.4444 0.4074
|
|
Integrated= 1.1163E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 9.8681E-01 at reduced coord. 0.0000 0.8519 0.9630
|
|
) Minimum= 2.1113E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70548007E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.70548007E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.70548007E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -1.613E-09, res2: 3.345E-06, residm: 2.159E-13, diffor: null, }
|
|
etotal : -5.46707920E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -8.82843565E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.70548007E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.70548007E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.70548007E-05, ]
|
|
pressure_GPa: 1.3844E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 1.056600 0.461824 1.518424 0.594776
|
|
---------------------------------------------------------------------
|
|
Sum: 1.056600 0.461824 1.518424 0.594776
|
|
Total magnetization (from the atomic spheres): 0.594776
|
|
Total magnetization (exact up - dn): 2.958029
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.339E-14; max= 21.591E-14
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 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
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.08828 Average Vxc (hartree)= -0.14163
|
|
Magnetization (Bohr magneton)= 2.95802915E+00
|
|
Total spin up = 3.97901457E+00 Total spin down = 1.02098543E+00
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49945 -0.12304 -0.12304 -0.12304
|
|
occupation numbers for kpt# 1
|
|
1.00000 0.99300 0.99300 0.99300
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42566 -0.05353 -0.05353 -0.05353
|
|
occupation numbers for kpt# 1
|
|
1.00000 0.00700 0.00700 0.00700
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74002690861106E+00
|
|
hartree : 1.20003241216298E+00
|
|
xc : -1.29889114710946E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78494733200829E+00
|
|
non_local_psp : 5.10007432931285E-02
|
|
internal : -5.46542668659263E+00
|
|
'-kT*entropy' : -1.65250963077902E-03
|
|
total_energy : -5.46707919622341E+00
|
|
total_energy_eV : -1.48766790601455E+02
|
|
band_energy : -1.29276620538145E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70548007E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.70548007E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.70548007E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3844E+00 GPa]
|
|
- sigma(1 1)= -1.38439980E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.38439980E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.38439980E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4597622193270 -5.460E+00 6.393E-03 9.929E+00
|
|
ETOT 2 -5.4667771475956 -7.015E-03 4.000E-06 1.518E+00
|
|
ETOT 3 -5.4668626552119 -8.551E-05 1.710E-06 4.698E-01
|
|
ETOT 4 -5.4668878103624 -2.516E-05 2.653E-07 1.166E-01
|
|
ETOT 5 -5.4668955542941 -7.744E-06 5.590E-08 6.414E-03
|
|
ETOT 6 -5.4668961306864 -5.764E-07 6.331E-09 1.975E-04
|
|
ETOT 7 -5.4668961595120 -2.883E-08 7.901E-10 2.254E-05
|
|
ETOT 8 -5.4668961633103 -3.798E-09 1.012E-10 5.053E-06
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 3.798E-09 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0097E-02 at reduced coord. 0.0741 0.0370 0.0000
|
|
) Minimum= 8.4874E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.7406E+00
|
|
x component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 5.9860E-06 at reduced coord. 0.0741 0.9259 0.0370
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.4815 0.3704 0.1481
|
|
Integrated= 3.3238E-04
|
|
y component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 7.6112E-05 at reduced coord. 0.0741 0.0741 0.0370
|
|
) Minimum= 4.0932E-08 at reduced coord. 0.5926 0.5556 0.4444
|
|
Integrated= 5.5737E-03
|
|
z component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.4073E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1318E+00
|
|
Magnetization (absolute value) [Ha/Bohr^3]
|
|
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.4074E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1318E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69021756E-05 sigma(3 2)= 7.16752570E-11
|
|
sigma(2 2)= -4.69042238E-05 sigma(3 1)= 1.40206366E-10
|
|
sigma(3 3)= -4.69034398E-05 sigma(2 1)= 4.19305887E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -3.798E-09, res2: 5.053E-06, residm: 1.012E-10, diffor: null, }
|
|
etotal : -5.46689616E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.23277513E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.69021756E-05, 4.19305887E-10, 1.40206366E-10, ]
|
|
- [ 4.19305887E-10, -4.69042238E-05, 7.16752570E-11, ]
|
|
- [ 1.40206366E-10, 7.16752570E-11, -4.69034398E-05, ]
|
|
pressure_GPa: 1.3799E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.00000 1.518753 0.000178 0.002969 0.602950
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000178 0.002969 0.602950
|
|
Total magnetization (exact) 0.000883 0.014775 2.999963
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 59.509E-12; max= 10.118E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.8478E-07; max dE/dt= 6.4164E-07; dE/dt below (all hartree)
|
|
1 0.000000404855 0.000000641644 0.000000359743
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.049E-08 -6.416E-08 -3.597E-08 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.082E-06 -3.299E-06 -1.850E-06 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.12328 Average Vxc (hartree)= -0.14144
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49968 -0.42482 -0.12328 -0.12328 -0.12328 -0.05269 -0.05269 -0.05269
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74058909761027E+00
|
|
hartree : 1.20065910886845E+00
|
|
xc : -1.30059996511004E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78594932494995E+00
|
|
non_local_psp : 5.10531918130397E-02
|
|
total_energy : -5.46689616331029E+00
|
|
total_energy_eV : -1.48761810022598E+02
|
|
band_energy : -1.29432998110521E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69021756E-05 sigma(3 2)= 7.16752570E-11
|
|
sigma(2 2)= -4.69042238E-05 sigma(3 1)= 1.40206366E-10
|
|
sigma(3 3)= -4.69034398E-05 sigma(2 1)= 4.19305887E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3799E+00 GPa]
|
|
- sigma(1 1)= -1.37990942E+00 sigma(3 2)= 2.10875851E-06
|
|
- sigma(2 2)= -1.37996967E+00 sigma(3 1)= 4.12501301E-06
|
|
- sigma(3 3)= -1.37994661E+00 sigma(2 1)= 1.23364030E-05
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t51o_DS21_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4670791831745 -5.467E+00 1.269E-12 2.675E-05
|
|
ETOT 2 -5.4670791944189 -1.124E-08 4.879E-15 9.794E-06
|
|
ETOT 3 -5.4670791965707 -2.152E-09 1.875E-12 1.617E-06
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.152E-09 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0092E-02 at reduced coord. 0.0741 0.0000 0.0370
|
|
) Minimum= 8.5808E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.7400E+00
|
|
x component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 4.7020E-06 at reduced coord. 0.0741 0.9259 0.0370
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.4815 0.4074 0.1852
|
|
Integrated= 3.2761E-04
|
|
y component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 7.4466E-05 at reduced coord. 0.0741 0.0741 0.0370
|
|
) Minimum= 4.0558E-08 at reduced coord. 0.5926 0.5556 0.4444
|
|
Integrated= 5.4973E-03
|
|
z component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 1.5102E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.2452E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1162E+00
|
|
Magnetization (absolute value) [Ha/Bohr^3]
|
|
) Maximum= 1.5102E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.2453E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1162E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 9.8679E-01 at reduced coord. 0.8519 0.9630 0.0000
|
|
) Minimum= 2.1113E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70603216E-05 sigma(3 2)= -1.70608083E-12
|
|
sigma(2 2)= -4.70603164E-05 sigma(3 1)= 2.16583916E-12
|
|
sigma(3 3)= -4.70603249E-05 sigma(2 1)= 5.73703062E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -2.152E-09, res2: 1.617E-06, residm: 1.875E-12, diffor: null, }
|
|
etotal : -5.46707920E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -8.82871249E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.70603216E-05, 5.73703062E-12, 2.16583916E-12, ]
|
|
- [ 5.73703062E-12, -4.70603164E-05, -1.70608083E-12, ]
|
|
- [ 2.16583916E-12, -1.70608083E-12, -4.70603249E-05, ]
|
|
pressure_GPa: 1.3846E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.00000 1.518428 0.000175 0.002929 0.594765
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000175 0.002929 0.594765
|
|
Total magnetization (exact) 0.000870 0.014568 2.957960
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.999E-13; max= 18.749E-13
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 6.7627E-08; max dE/dt= 1.1249E-07; dE/dt below (all hartree)
|
|
1 0.000000112491 0.000000027577 0.000000017478
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.125E-08 -2.758E-09 -1.748E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -5.785E-07 -1.418E-07 -8.988E-08 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.08829 Average Vxc (hartree)= -0.14163
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49944 -0.42567 -0.12304 -0.12304 -0.12304 -0.05354 -0.05354 -0.05354
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 0.99300 0.99300 0.99300 0.00700 0.00700 0.00700
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74002908728791E+00
|
|
hartree : 1.20003438644569E+00
|
|
xc : -1.29889045677621E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78495199254404E+00
|
|
non_local_psp : 5.10017122124248E-02
|
|
internal : -5.46542553491630E+00
|
|
'-kT*entropy' : -1.65366165436687E-03
|
|
total_energy : -5.46707919657066E+00
|
|
total_energy_eV : -1.48766790610905E+02
|
|
band_energy : -1.29276909207339E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70603216E-05 sigma(3 2)= -1.70608083E-12
|
|
sigma(2 2)= -4.70603164E-05 sigma(3 1)= 2.16583916E-12
|
|
sigma(3 3)= -4.70603249E-05 sigma(2 1)= 5.73703062E-12
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3846E+00 GPa]
|
|
- sigma(1 1)= -1.38456223E+00 sigma(3 2)= -5.01946224E-08
|
|
- sigma(2 2)= -1.38456208E+00 sigma(3 1)= 6.37211773E-08
|
|
- sigma(3 3)= -1.38456233E+00 sigma(2 1)= 1.68789240E-07
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4597622193270 -5.460E+00 6.393E-03 9.929E+00
|
|
ETOT 2 -5.4667771475956 -7.015E-03 4.000E-06 1.518E+00
|
|
ETOT 3 -5.4668626552119 -8.551E-05 1.710E-06 4.698E-01
|
|
ETOT 4 -5.4668878103624 -2.516E-05 2.653E-07 1.166E-01
|
|
ETOT 5 -5.4668955542941 -7.744E-06 5.590E-08 6.414E-03
|
|
ETOT 6 -5.4668961306864 -5.764E-07 6.331E-09 1.975E-04
|
|
ETOT 7 -5.4668961595120 -2.883E-08 7.901E-10 2.254E-05
|
|
ETOT 8 -5.4668961633103 -3.798E-09 1.012E-10 5.053E-06
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 3.798E-09 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0097E-02 at reduced coord. 0.0741 0.0370 0.0000
|
|
) Minimum= 8.4874E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.7406E+00
|
|
x component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 5.9860E-06 at reduced coord. 0.0741 0.9259 0.0370
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.4815 0.3704 0.1481
|
|
Integrated= 3.3238E-04
|
|
y component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 7.6112E-05 at reduced coord. 0.0741 0.0741 0.0370
|
|
) Minimum= 4.0932E-08 at reduced coord. 0.5926 0.5556 0.4444
|
|
Integrated= 5.5737E-03
|
|
z component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.4073E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1318E+00
|
|
Magnetization (absolute value) [Ha/Bohr^3]
|
|
) Maximum= 1.5311E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.4074E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1318E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.1398E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69021756E-05 sigma(3 2)= 7.16752570E-11
|
|
sigma(2 2)= -4.69042238E-05 sigma(3 1)= 1.40206366E-10
|
|
sigma(3 3)= -4.69034398E-05 sigma(2 1)= 4.19305887E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -3.798E-09, res2: 5.053E-06, residm: 1.012E-10, diffor: null, }
|
|
etotal : -5.46689616E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.23277513E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.69021756E-05, 4.19305887E-10, 1.40206366E-10, ]
|
|
- [ 4.19305887E-10, -4.69042238E-05, 7.16752570E-11, ]
|
|
- [ 1.40206366E-10, 7.16752570E-11, -4.69034398E-05, ]
|
|
pressure_GPa: 1.3799E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.00000 1.518753 0.000178 0.002969 0.602950
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000178 0.002969 0.602950
|
|
Total magnetization (exact) 0.000883 0.014775 2.999963
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 59.509E-12; max= 10.118E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.8478E-07; max dE/dt= 6.4164E-07; dE/dt below (all hartree)
|
|
1 0.000000404855 0.000000641644 0.000000359743
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.049E-08 -6.416E-08 -3.597E-08 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.082E-06 -3.299E-06 -1.850E-06 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS31_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.12328 Average Vxc (hartree)= -0.14144
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49968 -0.42482 -0.12328 -0.12328 -0.12328 -0.05269 -0.05269 -0.05269
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74058909761027E+00
|
|
hartree : 1.20065910886845E+00
|
|
xc : -1.30059996511004E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78594932494995E+00
|
|
non_local_psp : 5.10531918130397E-02
|
|
total_energy : -5.46689616331029E+00
|
|
total_energy_eV : -1.48761810022598E+02
|
|
band_energy : -1.29432998110521E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.69021756E-05 sigma(3 2)= 7.16752570E-11
|
|
sigma(2 2)= -4.69042238E-05 sigma(3 1)= 1.40206366E-10
|
|
sigma(3 3)= -4.69034398E-05 sigma(2 1)= 4.19305887E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3799E+00 GPa]
|
|
- sigma(1 1)= -1.37990942E+00 sigma(3 2)= 2.10875851E-06
|
|
- sigma(2 2)= -1.37996967E+00 sigma(3 1)= 4.12501301E-06
|
|
- sigma(3 3)= -1.37994661E+00 sigma(2 1)= 1.23364030E-05
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 8, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1045, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t51o_DS31_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 32, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4670791831745 -5.467E+00 1.269E-12 2.675E-05
|
|
ETOT 2 -5.4670791944189 -1.124E-08 4.879E-15 9.794E-06
|
|
ETOT 3 -5.4670791965707 -2.152E-09 1.875E-12 1.617E-06
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.152E-09 < toldfe= 1.000E-07
|
|
|
|
Result for kinetic energy density :
|
|
|
|
--------------------------------------------------------------------------------
|
|
Total kinetic energy density [Ha/Bohr^3]
|
|
) Maximum= 3.0092E-02 at reduced coord. 0.0741 0.0000 0.0370
|
|
) Minimum= 8.5808E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.7400E+00
|
|
x component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 4.7020E-06 at reduced coord. 0.0741 0.9259 0.0370
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.4815 0.4074 0.1852
|
|
Integrated= 3.2761E-04
|
|
y component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 7.4466E-05 at reduced coord. 0.0741 0.0741 0.0370
|
|
) Minimum= 4.0558E-08 at reduced coord. 0.5926 0.5556 0.4444
|
|
Integrated= 5.4973E-03
|
|
z component of magnetization [Ha/Bohr^3]
|
|
) Maximum= 1.5102E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.2452E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1162E+00
|
|
Magnetization (absolute value) [Ha/Bohr^3]
|
|
) Maximum= 1.5102E-02 at reduced coord. 0.9259 0.9630 0.9259
|
|
) Minimum= 8.2453E-06 at reduced coord. 0.4074 0.4444 0.4444
|
|
Integrated= 1.1162E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 9.8679E-01 at reduced coord. 0.8519 0.9630 0.0000
|
|
) Minimum= 2.1113E-01 at reduced coord. 0.0370 0.0000 0.0000
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70603216E-05 sigma(3 2)= -1.70608083E-12
|
|
sigma(2 2)= -4.70603164E-05 sigma(3 1)= 2.16583916E-12
|
|
sigma(3 3)= -4.70603249E-05 sigma(2 1)= 5.73703062E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -2.152E-09, res2: 1.617E-06, residm: 1.875E-12, diffor: null, }
|
|
etotal : -5.46707920E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -8.82871249E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.70603216E-05, 5.73703062E-12, 2.16583916E-12, ]
|
|
- [ 5.73703062E-12, -4.70603164E-05, -1.70608083E-12, ]
|
|
- [ 2.16583916E-12, -1.70608083E-12, -4.70603249E-05, ]
|
|
pressure_GPa: 1.3846E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.00000 1.518428 0.000175 0.002929 0.594765
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000175 0.002929 0.594765
|
|
Total magnetization (exact) 0.000870 0.014568 2.957960
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.999E-13; max= 18.749E-13
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 6.7627E-08; max dE/dt= 1.1249E-07; dE/dt below (all hartree)
|
|
1 0.000000112491 0.000000027577 0.000000017478
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.125E-08 -2.758E-09 -1.748E-09 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 -5.785E-07 -1.418E-07 -8.988E-08 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
prteigrs : about to open file t51o_DS32_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.08829 Average Vxc (hartree)= -0.14163
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.49944 -0.42567 -0.12304 -0.12304 -0.12304 -0.05354 -0.05354 -0.05354
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 0.99300 0.99300 0.99300 0.00700 0.00700 0.00700
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 32, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74002908728791E+00
|
|
hartree : 1.20003438644569E+00
|
|
xc : -1.29889045677621E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -3.78495199254404E+00
|
|
non_local_psp : 5.10017122124248E-02
|
|
internal : -5.46542553491630E+00
|
|
'-kT*entropy' : -1.65366165436687E-03
|
|
total_energy : -5.46707919657066E+00
|
|
total_energy_eV : -1.48766790610905E+02
|
|
band_energy : -1.29276909207339E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.70603216E-05 sigma(3 2)= -1.70608083E-12
|
|
sigma(2 2)= -4.70603164E-05 sigma(3 1)= 2.16583916E-12
|
|
sigma(3 3)= -4.70603249E-05 sigma(2 1)= 5.73703062E-12
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3846E+00 GPa]
|
|
- sigma(1 1)= -1.38456223E+00 sigma(3 2)= -5.01946224E-08
|
|
- sigma(2 2)= -1.38456208E+00 sigma(3 1)= 6.37211773E-08
|
|
- sigma(3 3)= -1.38456233E+00 sigma(2 1)= 1.68789240E-07
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 2.08980370E+02
|
|
bs_loband11 0 0
|
|
bs_loband12 0 0
|
|
bs_loband21 0
|
|
bs_loband22 0
|
|
bs_loband31 0
|
|
bs_loband32 0
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal11 -5.4668961646E+00
|
|
etotal12 -5.4670791962E+00
|
|
etotal21 -5.4668961633E+00
|
|
etotal22 -5.4670791966E+00
|
|
etotal31 -5.4668961633E+00
|
|
etotal32 -5.4670791966E+00
|
|
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk11 0
|
|
getwfk12 -1
|
|
getwfk21 0
|
|
getwfk22 -1
|
|
getwfk31 0
|
|
getwfk32 -1
|
|
istwfk11 2
|
|
istwfk12 2
|
|
istwfk21 1
|
|
istwfk22 1
|
|
istwfk31 1
|
|
istwfk32 1
|
|
jdtset 11 12 21 22 31 32
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband11 4 4
|
|
nband12 4
|
|
nband21 8
|
|
nband22 8
|
|
nband31 8
|
|
nband32 8
|
|
ndtset 6
|
|
ngfft 27 27 27
|
|
nkpt 1
|
|
nspden11 2
|
|
nspden12 2
|
|
nspden21 4
|
|
nspden22 4
|
|
nspden31 4
|
|
nspden32 4
|
|
nspinor11 1
|
|
nspinor12 1
|
|
nspinor21 2
|
|
nspinor22 2
|
|
nspinor31 2
|
|
nspinor32 2
|
|
nsppol11 2
|
|
nsppol12 2
|
|
nsppol21 1
|
|
nsppol22 1
|
|
nsppol31 1
|
|
nsppol32 1
|
|
nstep 20
|
|
nsym11 48
|
|
nsym12 48
|
|
nsym21 1
|
|
nsym22 1
|
|
nsym31 1
|
|
nsym32 1
|
|
ntypat 1
|
|
occ11 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occ12 1.000000 0.993005 0.993005 0.993005
|
|
1.000000 0.006995 0.006995 0.006995
|
|
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000
|
|
occ22 1.000000 1.000000 0.992999 0.992999 0.992999 0.007001
|
|
0.007001 0.007001
|
|
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
|
|
0.000000 0.000000
|
|
occ32 1.000000 1.000000 0.992999 0.992999 0.992999 0.007001
|
|
0.007001 0.007001
|
|
occopt11 2
|
|
occopt12 7
|
|
occopt21 2
|
|
occopt22 7
|
|
occopt31 2
|
|
occopt32 7
|
|
prtkden 1
|
|
so_psp 0
|
|
spgroup11 221
|
|
spgroup12 221
|
|
spgroup21 1
|
|
spgroup22 1
|
|
spgroup31 1
|
|
spgroup32 1
|
|
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
|
|
strten11 -4.6905323188E-05 -4.6905323188E-05 -4.6905323188E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 -4.7054800717E-05 -4.7054800717E-05 -4.7054800717E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 -4.6902175620E-05 -4.6904223784E-05 -4.6903439753E-05
|
|
7.1675257014E-11 1.4020636620E-10 4.1930588700E-10
|
|
strten22 -4.7060321564E-05 -4.7060316395E-05 -4.7060324915E-05
|
|
-1.7060808265E-12 2.1658391607E-12 5.7370306188E-12
|
|
strten31 -4.6902175620E-05 -4.6904223784E-05 -4.6903439753E-05
|
|
7.1675257014E-11 1.4020636620E-10 4.1930588700E-10
|
|
strten32 -4.7060321564E-05 -4.7060316395E-05 -4.7060324915E-05
|
|
-1.7060808265E-12 2.1658391607E-12 5.7370306188E-12
|
|
symafm11 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
|
|
symafm12 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
|
|
symafm21 1
|
|
symafm22 1
|
|
symafm31 1
|
|
symafm32 1
|
|
symrel11 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
|
|
symrel12 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
|
|
symrel21 1 0 0 0 1 0 0 0 1
|
|
symrel22 1 0 0 0 1 0 0 0 1
|
|
symrel31 1 0 0 0 1 0 0 0 1
|
|
symrel32 1 0 0 0 1 0 0 0 1
|
|
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons21 0.0000000 0.0000000 0.0000000
|
|
tnons22 0.0000000 0.0000000 0.0000000
|
|
tnons31 0.0000000 0.0000000 0.0000000
|
|
tnons32 0.0000000 0.0000000 0.0000000
|
|
toldfe 1.00000000E-07 Hartree
|
|
tsmear11 1.00000000E-02 Hartree
|
|
tsmear12 2.00000000E-02 Hartree
|
|
tsmear21 1.00000000E-02 Hartree
|
|
tsmear22 2.00000000E-02 Hartree
|
|
tsmear31 1.00000000E-02 Hartree
|
|
tsmear32 2.00000000E-02 Hartree
|
|
typat 1
|
|
usekden 1
|
|
znucl 83.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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,
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- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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- Comment: the third generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
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-
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- Proc. 0 individual time (sec): cpu= 4.1 wall= 4.6
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================================================================================
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Calculation completed.
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.Delivered 23 WARNINGs and 22 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 4.1 wall= 4.6
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