mirror of https://github.com/abinit/abinit.git
1182 lines
56 KiB
Plaintext
1182 lines
56 KiB
Plaintext
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.Version 10.3.4.7 of ABINIT, released Dec 2025.
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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 : Sun 23 Feb 2025.
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- ( at 16h06 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/TestBot_MPI1/tutorespfn_teph4vpq_1-teph4vpq_2-teph4vpq_3-teph4vpq_4-teph4vpq_5-teph4vpq_6-teph4vpq_7-teph4vpq_8-teph4vpq_9-teph4vpq_10/teph4vpq_3.abi
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- output file -> teph4vpq_3.abo
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- root for input files -> teph4vpq_3i
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- root for output files -> teph4vpq_3o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 6 mffmem = 1 mkmem = 4
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mpw = 896 nfft = 4096 nkpt = 4
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================================================================================
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P This job should need less than 2.929 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.330 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 6 mffmem = 1 mkmem = 8
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mpw = 896 nfft = 4096 nkpt = 8
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================================================================================
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P This job should need less than 3.302 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.658 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 6 mffmem = 1 mkmem = 10
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mpw = 899 nfft = 4096 nkpt = 10
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================================================================================
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P This job should need less than 3.492 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.825 Mbytes ; DEN or POT disk file : 0.033 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 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
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amu 6.94100000E+00 1.89984032E+01
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boxcutmin 1.10000000E+00
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ddb_ngqpt 3 3 3
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ecut 3.00000000E+01 Hartree
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eph_ngqpt_fine1 3 3 3
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eph_ngqpt_fine2 4 4 4
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eph_ngqpt_fine3 5 5 5
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eph_task 11
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- fftalg 512
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istwfk1 2 0 0 0
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istwfk2 2 0 3 0 0 0 7 0
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istwfk3 2 0 0 0 0 0 0 0 0 0
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ixc 11
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jdtset 1 2 3
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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3.33333333E-01 0.00000000E+00 0.00000000E+00
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3.33333333E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 3.33333333E-01 0.00000000E+00
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.00000000E-01 0.00000000E+00 0.00000000E+00
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4.00000000E-01 0.00000000E+00 0.00000000E+00
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2.00000000E-01 2.00000000E-01 0.00000000E+00
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4.00000000E-01 2.00000000E-01 0.00000000E+00
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-4.00000000E-01 2.00000000E-01 0.00000000E+00
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-2.00000000E-01 2.00000000E-01 0.00000000E+00
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4.00000000E-01 4.00000000E-01 0.00000000E+00
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-4.00000000E-01 4.00000000E-01 0.00000000E+00
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-4.00000000E-01 4.00000000E-01 2.00000000E-01
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kptrlatt1 3 0 0 0 3 0 0 0 3
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kptrlatt2 4 0 0 0 4 0 0 0 4
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kptrlatt3 5 0 0 0 5 0 0 0 5
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kptrlen1 1.62811336E+01
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kptrlen2 2.17081782E+01
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kptrlen3 2.71352227E+01
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P mkmem1 4
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P mkmem2 8
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P mkmem3 10
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natom 2
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nband1 6
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nband2 6
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nband3 6
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ndtset 3
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ngfft 16 16 16
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nkpt1 4
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nkpt2 8
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nkpt3 10
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nsym 48
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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optdriver 7
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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typat 1 2
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wtk1 0.03704 0.29630 0.22222 0.44444
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wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk3 0.00800 0.06400 0.06400 0.04800 0.19200 0.19200
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0.09600 0.04800 0.09600 0.19200
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 3.00000 9.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
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cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 7, eph_task: 11, }
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...
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mkfilename: getwfk from: teph4vpq_2o_DS1_WFK
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mkfilename: getddb from: LiF_eph_varpeq/out_DDB
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mkfilename: getdvdb from: teph4vpq_1_DVDB
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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- Reading GS states from WFK file: teph4vpq_2o_DS1_WFK
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- Reading DDB from file: LiF_eph_varpeq/out_DDB
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- Reading DVDB from file: teph4vpq_1_DVDB
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
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R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
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R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
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Unit cell volume ucvol= 1.1302517E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Li
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2) 0.5000000 0.5000000 0.5000000 F
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DDB file with 4 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 -0.065315 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 -0.065315 0.000000
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2 3 -0.000000 0.000000
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3 1 -0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 -0.065315 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 1.092224E+00 -9.389407E-16 -9.386159E-16
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1 2 -5.076227E-17 1.092224E+00 9.392655E-16
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1 3 5.076227E-17 9.389407E-16 1.092224E+00
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2 1 -1.092224E+00 9.389407E-16 9.386159E-16
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2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
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2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
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- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
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Values initialized with zeros.
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Homogeneous q point set in the B.Z.
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Grid q points : 27
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
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3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
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4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
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5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
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6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
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7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
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8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
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9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
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10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
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11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
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12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
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13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
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14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
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15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
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16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
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17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
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18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
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19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
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20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
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21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
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22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
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23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
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24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
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25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
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26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
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27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
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The interatomic forces have been obtained
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Average speed of sound partial sums: 0.2234217387E-02 (at units)
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- = 4.8878 [km/s]
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Debye frequency from partial sums: 0.1801153402E-02 (Ha)
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- = 0.1185102008E+02 (THz)
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-Debye temperature from partial sums: 0.5687585851E+03 (K)
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Average speed of sound partial sums: 0.2234217387E-02 (at units)
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- = 4.8878 [km/s]
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Debye frequency from partial sums: 0.1801153402E-02 (Ha)
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- = 0.1185102008E+02 (THz)
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-Debye temperature from partial sums: 0.5687585851E+03 (K)
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- Writing phonon DOS to netcdf file: teph4vpq_3o_DS1_PHDOS.nc
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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/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/Li.psp8
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- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
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- 3.00000 3.00000 170503 znucl, zion, pspdat
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8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2
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extension_switch 1
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pspatm : epsatm= 2.74345787
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--- l ekb(1:nproj) -->
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0 -4.951544 -1.544797
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1 -2.250662 -0.474685
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/vvasilchenko_varpeq_nosym/tests/Pspdir/Psdj_nc_sr_05_pbe_std_psp8/F.psp8
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- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
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- 9.00000 7.00000 170504 znucl, zion, pspdat
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8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 1
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extension_switch 1
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pspatm : epsatm= 4.87626060
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--- l ekb(1:nproj) -->
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0 6.519403 1.070094
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1 -3.955629 -1.291931
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2 -2.441503
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pspatm: atomic psp has been read and splines computed
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7.61971847E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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=== Gstore parameters ===
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|
kzone: bz
|
|
kfilter: none
|
|
nkibz: 4
|
|
nkbz: 27
|
|
glob_nk_spin: [27]
|
|
qzone: bz
|
|
nqibz: 4
|
|
nqbz: 27
|
|
glob_nq_spin: [27]
|
|
kptopt: 1
|
|
qptopt: 1
|
|
with_vk: 1
|
|
|
|
gqk_cplex: 2
|
|
gqk_bstart: 3
|
|
gqk_bstop: 5
|
|
gqk_nb: 3
|
|
gqk_my_npert: 6
|
|
gqk_my_nk: -1
|
|
gqk_my_nq: -1
|
|
|
|
=== MPI distribution ===
|
|
P Number of CPUs for parallelism over perturbations: 1
|
|
P Number of perturbations treated by this CPU: 6
|
|
P Number of CPUs for parallelism over q-points: 1
|
|
P Number of CPUs for parallelism over k-points: 1
|
|
DVDB file contains all q-points in the IBZ --> Reading DFPT potentials from file.
|
|
|
|
gstore_completed: 1
|
|
gstore_done_qbz_spin: 27
|
|
gqk%nb: 3
|
|
gqk%glob_nq: 27
|
|
gqk%glob_nk: 27
|
|
E-PH matrix elements:
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 4 1 1 1.458413E-24
|
|
1 1 4 1 2 1.209049E-26
|
|
1 1 4 1 3 1.720504E-27
|
|
1 1 4 2 1 1.208968E-26
|
|
1 1 4 2 2 4.975231E-25
|
|
1 1 4 2 3 6.307039E-27
|
|
1 1 4 3 1 1.720573E-27
|
|
1 1 4 3 2 6.307222E-27
|
|
1 1 4 3 3 2.061652E-25
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 6 1 1 7.169195E-28
|
|
1 1 6 1 2 3.297664E-25
|
|
1 1 6 1 3 5.025685E-25
|
|
1 1 6 2 1 3.297641E-25
|
|
1 1 6 2 2 7.923151E-25
|
|
1 1 6 2 3 6.757426E-25
|
|
1 1 6 3 1 5.025618E-25
|
|
1 1 6 3 2 6.757428E-25
|
|
1 1 6 3 3 1.066013E-24
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 27 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 27 4 1 1 3.093068E-27
|
|
1 27 4 1 2 3.427028E-07
|
|
1 27 4 1 3 1.031266E-06
|
|
1 27 4 2 1 3.427028E-07
|
|
1 27 4 2 2 1.842703E-25
|
|
1 27 4 2 3 1.825717E-16
|
|
1 27 4 3 1 1.031266E-06
|
|
1 27 4 3 2 1.825717E-16
|
|
1 27 4 3 3 6.768395E-26
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 27 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 27 6 1 1 2.761310E-25
|
|
1 27 6 1 2 1.374298E-06
|
|
1 27 6 1 3 1.318098E-12
|
|
1 27 6 2 1 1.374298E-06
|
|
1 27 6 2 2 6.876552E-26
|
|
1 27 6 2 3 1.931274E-16
|
|
1 27 6 3 1 1.318098E-12
|
|
1 27 6 3 2 1.931274E-16
|
|
1 27 6 3 3 2.986686E-25
|
|
|g(k,q)|^2 in Ha^2 for iq: 27 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
27 1 4 1 1 2.419844E-06
|
|
27 1 4 1 2 4.614318E-06
|
|
27 1 4 1 3 3.500912E-07
|
|
27 1 4 2 1 3.225681E-10
|
|
27 1 4 2 2 1.248483E-06
|
|
27 1 4 2 3 1.712025E-05
|
|
27 1 4 3 1 3.377259E-08
|
|
27 1 4 3 2 1.088504E-08
|
|
27 1 4 3 3 1.532463E-09
|
|
|g(k,q)|^2 in Ha^2 for iq: 27 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
27 1 6 1 1 2.310794E-05
|
|
27 1 6 1 2 4.329633E-05
|
|
27 1 6 1 3 3.155267E-06
|
|
27 1 6 2 1 6.329838E-13
|
|
27 1 6 2 2 3.423089E-06
|
|
27 1 6 2 3 4.756787E-05
|
|
27 1 6 3 1 9.306980E-05
|
|
27 1 6 3 2 4.327594E-05
|
|
27 1 6 3 3 3.104917E-06
|
|
|g(k,q)|^2 in Ha^2 for iq: 27 ik: 27 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
27 27 4 1 1 1.080256E-06
|
|
27 27 4 1 2 6.731334E-06
|
|
27 27 4 1 3 5.904215E-06
|
|
27 27 4 2 1 6.604648E-07
|
|
27 27 4 2 2 3.512644E-06
|
|
27 27 4 2 3 4.372777E-09
|
|
27 27 4 3 1 2.807049E-06
|
|
27 27 4 3 2 2.249460E-07
|
|
27 27 4 3 3 2.020157E-06
|
|
|g(k,q)|^2 in Ha^2 for iq: 27 ik: 27 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
27 27 6 1 1 3.100464E-05
|
|
27 27 6 1 2 6.417471E-05
|
|
27 27 6 1 3 2.295926E-06
|
|
27 27 6 2 1 9.446407E-07
|
|
27 27 6 2 2 5.275272E-07
|
|
27 27 6 2 3 8.719953E-05
|
|
27 27 6 3 1 5.596086E-05
|
|
27 27 6 3 2 2.159868E-05
|
|
27 27 6 3 3 1.107545E-06
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
|
|
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 7, eph_task: 11, }
|
|
...
|
|
|
|
mkfilename: getwfk from: teph4vpq_2o_DS2_WFK
|
|
|
|
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
|
|
|
|
mkfilename: getdvdb from: teph4vpq_1_DVDB
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
- Reading GS states from WFK file: teph4vpq_2o_DS2_WFK
|
|
- Reading DDB from file: LiF_eph_varpeq/out_DDB
|
|
- Reading DVDB from file: teph4vpq_1_DVDB
|
|
|
|
|
|
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
|
|
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
|
|
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
|
|
Unit cell volume ucvol= 1.1302517E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Li
|
|
2) 0.5000000 0.5000000 0.5000000 F
|
|
|
|
DDB file with 4 blocks has been read.
|
|
|
|
================================================================================
|
|
|
|
Dielectric Tensor and Effective Charges
|
|
|
|
|
|
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
|
|
and impose the ASR on the effective charges
|
|
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -0.065315 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 -0.065315 0.000000
|
|
2 3 -0.000000 0.000000
|
|
3 1 -0.000000 0.000000
|
|
3 2 -0.000000 0.000000
|
|
3 3 -0.065315 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 1.092224E+00 -9.389407E-16 -9.386159E-16
|
|
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
|
|
1 3 5.076227E-17 9.389407E-16 1.092224E+00
|
|
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
|
|
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
|
|
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
|
|
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
|
|
Values initialized with zeros.
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 27
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
|
|
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
|
|
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
|
|
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
|
|
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
|
|
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
|
|
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
|
|
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
|
|
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
|
|
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
|
|
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
|
|
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
|
|
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
|
|
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
|
|
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
|
|
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
|
|
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
|
|
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
|
|
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
|
|
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
|
|
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
|
|
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
|
|
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
|
|
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
|
|
|
|
The interatomic forces have been obtained
|
|
Average speed of sound partial sums: 0.2234217387E-02 (at units)
|
|
- = 4.8878 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
|
|
- = 0.1185102008E+02 (THz)
|
|
-Debye temperature from partial sums: 0.5687585851E+03 (K)
|
|
|
|
Average speed of sound partial sums: 0.2234217387E-02 (at units)
|
|
- = 4.8878 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
|
|
- = 0.1185102008E+02 (THz)
|
|
-Debye temperature from partial sums: 0.5687585851E+03 (K)
|
|
|
|
- Writing phonon DOS to netcdf file: teph4vpq_3o_DS2_PHDOS.nc
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== Gstore parameters ===
|
|
kzone: bz
|
|
kfilter: none
|
|
nkibz: 8
|
|
nkbz: 64
|
|
glob_nk_spin: [64]
|
|
qzone: bz
|
|
nqibz: 8
|
|
nqbz: 64
|
|
glob_nq_spin: [64]
|
|
kptopt: 1
|
|
qptopt: 1
|
|
with_vk: 1
|
|
|
|
gqk_cplex: 2
|
|
gqk_bstart: 3
|
|
gqk_bstop: 5
|
|
gqk_nb: 3
|
|
gqk_my_npert: 6
|
|
gqk_my_nk: -1
|
|
gqk_my_nq: -1
|
|
|
|
=== MPI distribution ===
|
|
P Number of CPUs for parallelism over perturbations: 1
|
|
P Number of perturbations treated by this CPU: 6
|
|
P Number of CPUs for parallelism over q-points: 1
|
|
P Number of CPUs for parallelism over k-points: 1
|
|
Cannot find all IBZ q-points in the DVDB --> Activating Fourier interpolation.
|
|
|
|
gstore_completed: 1
|
|
gstore_done_qbz_spin: 64
|
|
gqk%nb: 3
|
|
gqk%glob_nq: 64
|
|
gqk%glob_nk: 64
|
|
E-PH matrix elements:
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 4 1 1 1.887083E-18
|
|
1 1 4 1 2 1.061234E-19
|
|
1 1 4 1 3 4.213120E-20
|
|
1 1 4 2 1 1.061234E-19
|
|
1 1 4 2 2 9.068487E-19
|
|
1 1 4 2 3 1.186030E-18
|
|
1 1 4 3 1 4.213120E-20
|
|
1 1 4 3 2 1.186030E-18
|
|
1 1 4 3 3 3.692817E-18
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 6 1 1 1.390373E-19
|
|
1 1 6 1 2 2.528168E-19
|
|
1 1 6 1 3 9.706093E-19
|
|
1 1 6 2 1 2.528168E-19
|
|
1 1 6 2 2 7.301823E-24
|
|
1 1 6 2 3 4.601545E-19
|
|
1 1 6 3 1 9.706093E-19
|
|
1 1 6 3 2 4.601545E-19
|
|
1 1 6 3 3 3.883247E-19
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 64 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 64 4 1 1 1.269541E-18
|
|
1 64 4 1 2 4.401124E-07
|
|
1 64 4 1 3 1.323776E-06
|
|
1 64 4 2 1 4.401124E-07
|
|
1 64 4 2 2 1.386140E-18
|
|
1 64 4 2 3 1.656144E-16
|
|
1 64 4 3 1 1.323776E-06
|
|
1 64 4 3 2 1.656144E-16
|
|
1 64 4 3 3 4.681217E-20
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 64 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 64 6 1 1 9.493234E-20
|
|
1 64 6 1 2 1.764353E-06
|
|
1 64 6 1 3 1.518634E-12
|
|
1 64 6 2 1 1.764353E-06
|
|
1 64 6 2 2 8.317445E-19
|
|
1 64 6 2 3 1.269487E-16
|
|
1 64 6 3 1 1.518634E-12
|
|
1 64 6 3 2 1.269487E-16
|
|
1 64 6 3 3 8.585589E-20
|
|
|g(k,q)|^2 in Ha^2 for iq: 64 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
64 1 4 1 1 2.982377E-05
|
|
64 1 4 1 2 1.431632E-05
|
|
64 1 4 1 3 1.035617E-06
|
|
64 1 4 2 1 1.036712E-09
|
|
64 1 4 2 2 3.052294E-06
|
|
64 1 4 2 3 4.210955E-05
|
|
64 1 4 3 1 3.364558E-05
|
|
64 1 4 3 2 6.437515E-05
|
|
64 1 4 3 3 4.669669E-06
|
|
|g(k,q)|^2 in Ha^2 for iq: 64 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
64 1 6 1 1 6.623853E-07
|
|
64 1 6 1 2 1.247714E-06
|
|
64 1 6 1 3 6.734387E-08
|
|
64 1 6 2 1 5.962298E-07
|
|
64 1 6 2 2 1.239352E-06
|
|
64 1 6 2 3 1.390384E-07
|
|
64 1 6 3 1 2.357498E-06
|
|
64 1 6 3 2 2.408679E-06
|
|
64 1 6 3 3 2.362200E-06
|
|
|g(k,q)|^2 in Ha^2 for iq: 64 ik: 64 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
64 64 4 1 1 1.386566E-05
|
|
64 64 4 1 2 3.299095E-05
|
|
64 64 4 1 3 4.674019E-06
|
|
64 64 4 2 1 2.365866E-06
|
|
64 64 4 2 2 2.202858E-05
|
|
64 64 4 2 3 5.250504E-05
|
|
64 64 4 3 1 3.789930E-05
|
|
64 64 4 3 2 5.476404E-07
|
|
64 64 4 3 3 3.292718E-05
|
|
|g(k,q)|^2 in Ha^2 for iq: 64 ik: 64 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
64 64 6 1 1 9.987052E-08
|
|
64 64 6 1 2 2.348186E-06
|
|
64 64 6 1 3 5.611412E-08
|
|
64 64 6 2 1 1.347810E-06
|
|
64 64 6 2 2 6.182848E-09
|
|
64 64 6 2 3 2.155357E-06
|
|
64 64 6 3 1 1.661450E-07
|
|
64 64 6 3 2 8.584110E-08
|
|
64 64 6 3 3 3.633013E-07
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 899, }
|
|
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 7, eph_task: 11, }
|
|
...
|
|
|
|
mkfilename: getwfk from: teph4vpq_2o_DS3_WFK
|
|
|
|
mkfilename: getddb from: LiF_eph_varpeq/out_DDB
|
|
|
|
mkfilename: getdvdb from: teph4vpq_1_DVDB
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
- Reading GS states from WFK file: teph4vpq_2o_DS3_WFK
|
|
- Reading DDB from file: LiF_eph_varpeq/out_DDB
|
|
- Reading DVDB from file: teph4vpq_1_DVDB
|
|
|
|
|
|
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
|
|
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
|
|
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
|
|
Unit cell volume ucvol= 1.1302517E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Li
|
|
2) 0.5000000 0.5000000 0.5000000 F
|
|
|
|
DDB file with 4 blocks has been read.
|
|
|
|
================================================================================
|
|
|
|
Dielectric Tensor and Effective Charges
|
|
|
|
|
|
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
|
|
and impose the ASR on the effective charges
|
|
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -0.065315 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 -0.065315 0.000000
|
|
2 3 -0.000000 0.000000
|
|
3 1 -0.000000 0.000000
|
|
3 2 -0.000000 0.000000
|
|
3 3 -0.065315 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 1.092224E+00 -9.389407E-16 -9.386159E-16
|
|
1 2 -5.076227E-17 1.092224E+00 9.392655E-16
|
|
1 3 5.076227E-17 9.389407E-16 1.092224E+00
|
|
2 1 -1.092224E+00 9.389407E-16 9.386159E-16
|
|
2 2 5.076227E-17 -1.092224E+00 -9.392655E-16
|
|
2 3 -5.076227E-17 -9.389407E-16 -1.092224E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
- Found dielectric tensor and Born effective charges in DDB file: LiF_eph_varpeq/out_DDB
|
|
- Cannot find quadrupole tensor in DDB file: LiF_eph_varpeq/out_DDB
|
|
Values initialized with zeros.
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 27
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
3) -3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
4) 0.00000000E+00 3.33333333E-01 0.00000000E+00
|
|
5) 3.33333333E-01 3.33333333E-01 0.00000000E+00
|
|
6) -3.33333333E-01 3.33333333E-01 0.00000000E+00
|
|
7) 0.00000000E+00 -3.33333333E-01 0.00000000E+00
|
|
8) 3.33333333E-01 -3.33333333E-01 0.00000000E+00
|
|
9) -3.33333333E-01 -3.33333333E-01 0.00000000E+00
|
|
10) 0.00000000E+00 0.00000000E+00 3.33333333E-01
|
|
11) 3.33333333E-01 0.00000000E+00 3.33333333E-01
|
|
12) -3.33333333E-01 0.00000000E+00 3.33333333E-01
|
|
13) 0.00000000E+00 3.33333333E-01 3.33333333E-01
|
|
14) 3.33333333E-01 3.33333333E-01 3.33333333E-01
|
|
15) -3.33333333E-01 3.33333333E-01 3.33333333E-01
|
|
16) 0.00000000E+00 -3.33333333E-01 3.33333333E-01
|
|
17) 3.33333333E-01 -3.33333333E-01 3.33333333E-01
|
|
18) -3.33333333E-01 -3.33333333E-01 3.33333333E-01
|
|
19) 0.00000000E+00 0.00000000E+00 -3.33333333E-01
|
|
20) 3.33333333E-01 0.00000000E+00 -3.33333333E-01
|
|
21) -3.33333333E-01 0.00000000E+00 -3.33333333E-01
|
|
22) 0.00000000E+00 3.33333333E-01 -3.33333333E-01
|
|
23) 3.33333333E-01 3.33333333E-01 -3.33333333E-01
|
|
24) -3.33333333E-01 3.33333333E-01 -3.33333333E-01
|
|
25) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
|
|
26) 3.33333333E-01 -3.33333333E-01 -3.33333333E-01
|
|
27) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01
|
|
|
|
The interatomic forces have been obtained
|
|
Average speed of sound partial sums: 0.2234217387E-02 (at units)
|
|
- = 4.8878 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
|
|
- = 0.1185102008E+02 (THz)
|
|
-Debye temperature from partial sums: 0.5687585851E+03 (K)
|
|
|
|
Average speed of sound partial sums: 0.2234217387E-02 (at units)
|
|
- = 4.8878 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.1801153402E-02 (Ha)
|
|
- = 0.1185102008E+02 (THz)
|
|
-Debye temperature from partial sums: 0.5687585851E+03 (K)
|
|
|
|
- Writing phonon DOS to netcdf file: teph4vpq_3o_DS3_PHDOS.nc
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== Gstore parameters ===
|
|
kzone: bz
|
|
kfilter: none
|
|
nkibz: 10
|
|
nkbz: 125
|
|
glob_nk_spin: [125]
|
|
qzone: bz
|
|
nqibz: 10
|
|
nqbz: 125
|
|
glob_nq_spin: [125]
|
|
kptopt: 1
|
|
qptopt: 1
|
|
with_vk: 1
|
|
|
|
gqk_cplex: 2
|
|
gqk_bstart: 3
|
|
gqk_bstop: 5
|
|
gqk_nb: 3
|
|
gqk_my_npert: 6
|
|
gqk_my_nk: -1
|
|
gqk_my_nq: -1
|
|
|
|
=== MPI distribution ===
|
|
P Number of CPUs for parallelism over perturbations: 1
|
|
P Number of perturbations treated by this CPU: 6
|
|
P Number of CPUs for parallelism over q-points: 1
|
|
P Number of CPUs for parallelism over k-points: 1
|
|
Cannot find all IBZ q-points in the DVDB --> Activating Fourier interpolation.
|
|
|
|
gstore_completed: 1
|
|
gstore_done_qbz_spin: 125
|
|
gqk%nb: 3
|
|
gqk%glob_nq: 125
|
|
gqk%glob_nk: 125
|
|
E-PH matrix elements:
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 4 1 1 1.887083E-18
|
|
1 1 4 1 2 1.061234E-19
|
|
1 1 4 1 3 4.213120E-20
|
|
1 1 4 2 1 1.061234E-19
|
|
1 1 4 2 2 9.068487E-19
|
|
1 1 4 2 3 1.186030E-18
|
|
1 1 4 3 1 4.213120E-20
|
|
1 1 4 3 2 1.186030E-18
|
|
1 1 4 3 3 3.692817E-18
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 1 6 1 1 1.390373E-19
|
|
1 1 6 1 2 2.528168E-19
|
|
1 1 6 1 3 9.706093E-19
|
|
1 1 6 2 1 2.528168E-19
|
|
1 1 6 2 2 7.301823E-24
|
|
1 1 6 2 3 4.601545E-19
|
|
1 1 6 3 1 9.706093E-19
|
|
1 1 6 3 2 4.601545E-19
|
|
1 1 6 3 3 3.883247E-19
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 125 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 125 4 1 1 1.409119E-18
|
|
1 125 4 1 2 3.946299E-07
|
|
1 125 4 1 3 1.187000E-06
|
|
1 125 4 2 1 3.946299E-07
|
|
1 125 4 2 2 1.394985E-18
|
|
1 125 4 2 3 1.340972E-16
|
|
1 125 4 3 1 1.187000E-06
|
|
1 125 4 3 2 1.340972E-16
|
|
1 125 4 3 3 4.722798E-20
|
|
|g(k,q)|^2 in Ha^2 for iq: 1 ik: 125 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
1 125 6 1 1 1.050033E-19
|
|
1 125 6 1 2 1.582043E-06
|
|
1 125 6 1 3 1.378220E-12
|
|
1 125 6 2 1 1.582043E-06
|
|
1 125 6 2 2 8.372807E-19
|
|
1 125 6 2 3 8.509998E-17
|
|
1 125 6 3 1 1.378220E-12
|
|
1 125 6 3 2 8.509998E-17
|
|
1 125 6 3 3 8.646705E-20
|
|
|g(k,q)|^2 in Ha^2 for iq: 125 ik: 1 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
125 1 4 1 1 1.103929E-05
|
|
125 1 4 1 2 2.047513E-06
|
|
125 1 4 1 3 3.613695E-06
|
|
125 1 4 2 1 4.319360E-08
|
|
125 1 4 2 2 4.085236E-08
|
|
125 1 4 2 3 5.073040E-08
|
|
125 1 4 3 1 5.122438E-06
|
|
125 1 4 3 2 7.001263E-06
|
|
125 1 4 3 3 1.572293E-07
|
|
|g(k,q)|^2 in Ha^2 for iq: 125 ik: 1 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
125 1 6 1 1 1.942357E-05
|
|
125 1 6 1 2 1.143083E-06
|
|
125 1 6 1 3 3.074398E-05
|
|
125 1 6 2 1 2.181144E-05
|
|
125 1 6 2 2 2.203688E-05
|
|
125 1 6 2 3 2.233980E-05
|
|
125 1 6 3 1 7.042868E-06
|
|
125 1 6 3 2 6.802283E-05
|
|
125 1 6 3 3 3.137934E-05
|
|
|g(k,q)|^2 in Ha^2 for iq: 125 ik: 125 mode: 4
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
125 125 4 1 1 1.434705E-06
|
|
125 125 4 1 2 1.901380E-06
|
|
125 125 4 1 3 1.017364E-06
|
|
125 125 4 2 1 1.679023E-07
|
|
125 125 4 2 2 2.563437E-06
|
|
125 125 4 2 3 4.110854E-07
|
|
125 125 4 3 1 1.058963E-07
|
|
125 125 4 3 2 4.381606E-06
|
|
125 125 4 3 3 2.095600E-06
|
|
|g(k,q)|^2 in Ha^2 for iq: 125 ik: 125 mode: 6
|
|
iq ik mode im_kq in_k |g|^2 in Ha^2
|
|
125 125 6 1 1 9.057477E-06
|
|
125 125 6 1 2 2.903150E-05
|
|
125 125 6 1 3 1.204815E-05
|
|
125 125 6 2 1 9.384370E-06
|
|
125 125 6 2 2 2.679433E-05
|
|
125 125 6 2 3 6.694344E-05
|
|
125 125 6 3 1 3.921016E-05
|
|
125 125 6 3 2 3.282964E-05
|
|
125 125 6 3 3 6.657912E-07
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
|
|
amu 6.94100000E+00 1.89984032E+01
|
|
boxcutmin 1.10000000E+00
|
|
ddb_ngqpt 3 3 3
|
|
ecut 3.00000000E+01 Hartree
|
|
eph_ngqpt_fine1 3 3 3
|
|
eph_ngqpt_fine2 4 4 4
|
|
eph_ngqpt_fine3 5 5 5
|
|
eph_task 11
|
|
etotal1 0.0000000000E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 0.0000000000E+00
|
|
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kptrlatt1 3 0 0 0 3 0 0 0 3
|
|
kptrlatt2 4 0 0 0 4 0 0 0 4
|
|
kptrlatt3 5 0 0 0 5 0 0 0 5
|
|
kptrlen1 1.62811336E+01
|
|
kptrlen2 2.17081782E+01
|
|
kptrlen3 2.71352227E+01
|
|
P mkmem1 4
|
|
P mkmem2 8
|
|
P mkmem3 10
|
|
natom 2
|
|
nband1 6
|
|
nband2 6
|
|
nband3 6
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
nkpt1 4
|
|
nkpt2 8
|
|
nkpt3 10
|
|
nsym 48
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
optdriver 7
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 225
|
|
strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
typat 1 2
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 3.00000 9.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
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-
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- [3] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
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- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
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- 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:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
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- Proc. 0 individual time (sec): cpu= 92.6 wall= 92.7
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================================================================================
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Calculation completed.
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.Delivered 3 WARNINGs and 8 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 92.6 wall= 92.7
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