mirror of https://github.com/abinit/abinit.git
1498 lines
73 KiB
Plaintext
1498 lines
73 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 19h15 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t05-t06/t05.abi
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- output file -> t05.abo
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- root for input files -> t05i
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- root for output files -> t05o
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DATASET 1 : space group F-4 3 m (#216); 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 = 10
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lnmax = 10 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 211 nfft = 5832 nkpt = 2
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================================================================================
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P This job should need less than 3.441 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.028 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); 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 = -2 lmnmax = 10
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lnmax = 10 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 20 mffmem = 1 mkmem = 2
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mpw = 211 nfft = 5832 nkpt = 2
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================================================================================
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P This job should need less than 2.848 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.131 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); 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 = -2 lmnmax = 10
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lnmax = 10 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 20 mffmem = 1 mkmem = 16
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mpw = 211 nfft = 5832 nkpt = 16
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================================================================================
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P This job should need less than 3.826 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.032 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = -3 lmnmax = 10 lnmax = 10
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mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 2
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- mband = 20 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 211
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nfft = 5832 nkpt = 16
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================================================================================
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P This job should need less than 6.131 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.032 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = -3 lmnmax = 10 lnmax = 10
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mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 2
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- mband = 20 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 211
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nfft = 5832 nkpt = 16
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================================================================================
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P This job should need less than 6.131 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.032 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6 (RF).
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intxc = 0 iscf = -3 lmnmax = 10 lnmax = 10
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mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 2
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- mband = 20 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 211
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nfft = 5832 nkpt = 16
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================================================================================
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P This job should need less than 6.131 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.032 Mbytes ; DEN or POT disk file : 0.046 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 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
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amu 6.97230000E+01 7.49215900E+01
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diemac 1.00000000E+01
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ecut 6.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 0
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getden5 0
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getden6 0
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getwfk1 0
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getwfk2 1
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getwfk3 2
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getwfk4 3
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getwfk5 3
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getwfk6 3
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 -3
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iscf5 -3
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iscf6 -3
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ixc 11
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jdtset 1 2 3 4 5 6
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt3 -2.50000000E-01 5.00000000E-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 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-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 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt5 -2.50000000E-01 5.00000000E-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 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt6 -2.50000000E-01 5.00000000E-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 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kptopt1 1
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kptopt2 1
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kptopt3 2
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kptopt4 2
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kptopt5 2
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kptopt6 2
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.12000000E+01
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P mkmem1 2
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P mkmem2 2
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P mkmem3 16
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P mkmem4 16
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P mkmem5 16
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P mkmem6 16
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P mkqmem1 2
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P mkqmem2 2
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P mkqmem3 16
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P mkqmem4 16
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P mkqmem5 16
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P mkqmem6 16
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P mk1mem1 2
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P mk1mem2 2
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P mk1mem3 16
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P mk1mem4 16
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P mk1mem5 16
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P mk1mem6 16
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natom 2
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nband1 4
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nband2 20
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nband3 20
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nband4 20
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nband5 20
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nband6 20
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nbdbuf 2
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ndtset 6
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ngfft 18 18 18
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nkpt1 2
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nkpt2 2
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nkpt3 16
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nkpt4 16
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nkpt5 16
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nkpt6 16
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nline1 4
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nline2 4
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nline3 4
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nline4 0
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nline5 0
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nline6 0
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nqpt1 0
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nqpt2 0
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nqpt3 0
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nqpt4 1
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nqpt5 1
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nqpt6 1
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nstep1 100
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nstep2 100
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nstep3 100
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nstep4 1
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nstep5 1
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nstep6 1
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nsym 24
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 0
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optdriver4 1
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optdriver5 1
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optdriver6 1
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prtpot1 0
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prtpot2 0
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prtpot3 0
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prtpot4 1
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prtpot5 1
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prtpot6 1
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prtwf1 1
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prtwf2 1
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prtwf3 1
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prtwf4 3
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prtwf5 3
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prtwf6 3
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rfdir1 1 1 1
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rfdir2 1 1 1
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rfdir3 1 1 1
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rfdir4 1 0 0
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rfdir5 0 1 0
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rfdir6 0 0 1
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rfelfd1 0
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rfelfd2 0
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rfelfd3 0
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rfelfd4 2
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rfelfd5 2
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rfelfd6 2
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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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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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tolwfr1 1.00000000E-12
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tolwfr2 1.00000000E-12
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tolwfr3 1.00000000E-12
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tolwfr4 1.00000000E-08
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tolwfr5 1.00000000E-08
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tolwfr6 1.00000000E-08
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typat 1 2
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wtk1 0.75000 0.25000
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wtk2 0.75000 0.25000
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wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 31.00000 33.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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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, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ga-low_r.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ga-low_r.psp8
|
|
- Ga ONCVPSP-3.3.0 r_core= 1.85767 1.81388 2.62545
|
|
- 31.00000 3.00000 170607 znucl, zion, pspdat
|
|
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 0.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 4 4
|
|
spin-orbit psp, extension_switch 3
|
|
nprojso 4 4
|
|
pspatm : epsatm= -2.66158541
|
|
--- l ekb(1:nproj) -->
|
|
0 0.683813 6.549164
|
|
1 3.852365 0.585309 0.004713 0.000025
|
|
2 1.419515 0.234179 0.000299 0.000044
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/As_r.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/As_r.psp8
|
|
- As ONCVPSP-3.3.0 r_core= 1.85233 1.80867 2.40819
|
|
- 33.00000 5.00000 170607 znucl, zion, pspdat
|
|
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 8.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 3 3
|
|
spin-orbit psp, extension_switch 3
|
|
nprojso 4 4
|
|
pspatm : epsatm= 6.70888588
|
|
--- l ekb(1:nproj) -->
|
|
0 0.898236 8.546793
|
|
1 4.716430 0.646929 0.003314
|
|
2 1.309789 0.275332 0.000180
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 1
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
spin-orbit 2
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
3.23784037E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 209.500 209.484
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -11.247173154483 -1.125E+01 9.545E-04 2.025E+00
|
|
ETOT 2 -11.250405530405 -3.232E-03 3.906E-08 1.356E-01
|
|
ETOT 3 -11.250577848936 -1.723E-04 1.938E-06 3.112E-03
|
|
ETOT 4 -11.250579211526 -1.363E-06 6.892E-09 2.874E-04
|
|
ETOT 5 -11.250579342469 -1.309E-07 5.498E-10 1.557E-06
|
|
ETOT 6 -11.250579343470 -1.001E-09 1.675E-12 1.745E-08
|
|
ETOT 7 -11.250579343476 -6.212E-12 9.109E-13 7.424E-10
|
|
|
|
At SCF step 7 max residual= 9.11E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.43385117E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.43385117E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.43385117E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: -6.212E-12, res2: 7.424E-10, residm: 9.109E-13, diffor: null, }
|
|
etotal : -1.12505793E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.59156789E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.43385117E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.43385117E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.43385117E-04, ]
|
|
pressure_GPa: -7.1606E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.20239379E-26, -5.20239379E-26, 1.56071814E-25, ]
|
|
- [ 5.20239379E-26, 5.20239379E-26, -1.56071814E-25, ]
|
|
force_length_stats: {min: 1.72543882E-25, max: 1.72543882E-25, mean: 1.72543882E-25, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.08463959
|
|
2 2.00000 2.47512007
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.167E-14; max= 91.087E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 7.7987E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.9618257E-26 1.5607181E-25 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.1225763E-24 8.0255347E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t05o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.15916 Average Vxc (hartree)= -0.34374
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.20670 -0.04700 0.06231 0.10711
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.12668139318270E+00
|
|
hartree : 7.54378341044609E-01
|
|
xc : -5.46795341841533E+00
|
|
Ewald energy : -8.48789573682593E+00
|
|
psp_core : 1.08742128495567E-01
|
|
local_psp : -2.97008596022435E+00
|
|
non_local_psp : 1.68555390926642E+00
|
|
total_energy : -1.12505793434763E+01
|
|
total_energy_eV : -3.06143833162721E+02
|
|
band_energy : -7.89972068554946E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.43385117E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.43385117E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.43385117E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.1606E+00 GPa]
|
|
- sigma(1 1)= 7.16063616E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.16063616E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.16063616E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t05o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t05o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
6.46E-13 3.12E-13 2.83E-13 1.49E-13 7.75E-14 3.02E-13 1.95E-13 1.48E-13
|
|
2.53E-13 2.08E-13 2.64E-13 2.04E-13 8.95E-13 1.35E-13 7.82E-13 4.76E-13
|
|
9.57E-13 7.54E-13 4.78E-13 1.81E-09
|
|
-2.0670E-01 -4.6996E-02 6.2308E-02 1.0711E-01 2.6878E-01 3.6391E-01
|
|
4.1999E-01 4.4394E-01 5.7549E-01 6.3258E-01 6.5973E-01 6.7670E-01
|
|
7.0690E-01 8.4448E-01 8.7363E-01 9.0956E-01 9.4635E-01 9.4811E-01
|
|
9.6324E-01 1.0371E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.572E-13, diffor: 0.000E+00, }
|
|
etotal : -1.12505793E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.59156789E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.08463959
|
|
2 2.00000 2.47512007
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.919E-14; max= 95.718E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t05o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 20, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.20670 -0.04700 0.06231 0.10711 0.26878 0.36391 0.41999 0.44394
|
|
0.57549 0.63258 0.65973 0.67670 0.70690 0.84448 0.87363 0.90956
|
|
0.94635 0.94811 0.96324 1.03715
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t05o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t05o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
6.46E-13 3.12E-13 2.83E-13 1.49E-13 7.75E-14 3.02E-13 1.95E-13 1.48E-13
|
|
2.53E-13 2.08E-13 2.64E-13 2.04E-13 8.95E-13 1.35E-13 7.82E-13 4.76E-13
|
|
9.57E-13 7.54E-13 4.78E-13 1.41E-10
|
|
-2.0670E-01 -4.6996E-02 6.2308E-02 1.0711E-01 2.6878E-01 3.6391E-01
|
|
4.1999E-01 4.4394E-01 5.7549E-01 6.3258E-01 6.5973E-01 6.7670E-01
|
|
7.0690E-01 8.4448E-01 8.7363E-01 9.0956E-01 9.4635E-01 9.4811E-01
|
|
9.6324E-01 1.0371E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.572E-13, diffor: 0.000E+00, }
|
|
etotal : -1.12505793E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.59156789E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.08463959
|
|
2 2.00000 2.47512007
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.904E-14; max= 95.718E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t05o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 16 k points:
|
|
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.20670 -0.04700 0.06231 0.10711 0.26878 0.36391 0.41999 0.44394
|
|
0.57549 0.63258 0.65973 0.67670 0.70690 0.84448 0.87363 0.90956
|
|
0.94635 0.94811 0.96324 1.03715
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.595099962090 -1.060E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 1.1825472459E+00
|
|
prteigrs : about to open file t05t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.08456 -0.01177 0.16190 0.17373 0.17695 0.46913 -0.38686 -0.59241
|
|
-0.18940 -0.08305 -0.54894 -0.21986 -0.15613 0.17535 0.33084 -0.17543
|
|
1.04851 0.17002 0.15102 0.05899
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99437924E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.05951000E+01 enl0= 0.00000000E+00 enl1= -1.24640754E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.05951000E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1059509996E+02 Ha. Also 2DEtotal= -0.288307332104E+03 eV
|
|
( non-var. 2DEtotal : -1.0595099962E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 0.0000000000 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 2.9160697315 0.0000000000
|
|
2 3 2.9160697315 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 2.9160697315 0.0000000000
|
|
3 3 2.9160697315 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 2 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.594983197990 -1.059E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 1.1825326585E+00
|
|
prteigrs : about to open file t05t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.13341 0.20981 0.20088 -0.04465 -0.03508 -0.46645 -0.06818 0.13508
|
|
0.42486 0.68879 -0.07850 -0.27925 -0.55879 -0.74688 -0.91245 0.43609
|
|
-0.19018 0.98338 -0.89155 -0.04483
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99435464E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.05949832E+01 enl0= 0.00000000E+00 enl1= -1.24642003E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.05949832E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1059498320E+02 Ha. Also 2DEtotal= -0.288304154791E+03 eV
|
|
( non-var. 2DEtotal : -1.0594983198E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 2.9160650830 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 2.9160650830 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 0.0000000000 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 2.9160650830 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 2.9160650830 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 211, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18463
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.595090106472 -1.060E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 1.1825464031E+00
|
|
prteigrs : about to open file t05t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 20, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.10899 -0.09902 -0.18139 -0.06453 -0.07094 -0.00134 0.22753 0.22866
|
|
-0.11773 -0.30287 0.31372 0.24954 0.35747 0.28578 0.29079 -0.13032
|
|
-0.42922 -0.57666 0.37027 -0.00707
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99437782E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.05950901E+01 enl0= 0.00000000E+00 enl1= -1.24640204E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.05950901E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1059509011E+02 Ha. Also 2DEtotal= -0.288307063918E+03 eV
|
|
( non-var. 2DEtotal : -1.0595090106E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 2.9160696042 0.0000000000
|
|
1 2 2.9160696042 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 2.9160696042 0.0000000000
|
|
2 2 2.9160696042 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 0.0000000000 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97230000E+01 7.49215900E+01
|
|
diemac 1.00000000E+01
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal1 -1.1250579343E+01
|
|
etotal4 -1.0595099962E+01
|
|
etotal5 -1.0594983198E+01
|
|
etotal6 -1.0595090106E+01
|
|
fcart1 -5.2023937896E-26 -5.2023937896E-26 1.5607181369E-25
|
|
5.2023937896E-26 5.2023937896E-26 -1.5607181369E-25
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 0
|
|
getden5 0
|
|
getden6 0
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
getwfk4 3
|
|
getwfk5 3
|
|
getwfk6 3
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 -3
|
|
iscf5 -3
|
|
iscf6 -3
|
|
ixc 11
|
|
jdtset 1 2 3 4 5 6
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptopt5 2
|
|
kptopt6 2
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.12000000E+01
|
|
P mkmem1 2
|
|
P mkmem2 2
|
|
P mkmem3 16
|
|
P mkmem4 16
|
|
P mkmem5 16
|
|
P mkmem6 16
|
|
P mkqmem1 2
|
|
P mkqmem2 2
|
|
P mkqmem3 16
|
|
P mkqmem4 16
|
|
P mkqmem5 16
|
|
P mkqmem6 16
|
|
P mk1mem1 2
|
|
P mk1mem2 2
|
|
P mk1mem3 16
|
|
P mk1mem4 16
|
|
P mk1mem5 16
|
|
P mk1mem6 16
|
|
natom 2
|
|
nband1 4
|
|
nband2 20
|
|
nband3 20
|
|
nband4 20
|
|
nband5 20
|
|
nband6 20
|
|
nbdbuf 2
|
|
ndtset 6
|
|
ngfft 18 18 18
|
|
nkpt1 2
|
|
nkpt2 2
|
|
nkpt3 16
|
|
nkpt4 16
|
|
nkpt5 16
|
|
nkpt6 16
|
|
nline1 4
|
|
nline2 4
|
|
nline3 4
|
|
nline4 0
|
|
nline5 0
|
|
nline6 0
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 0
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nstep1 100
|
|
nstep2 100
|
|
nstep3 100
|
|
nstep4 1
|
|
nstep5 1
|
|
nstep6 1
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 1
|
|
prtwf1 1
|
|
prtwf2 1
|
|
prtwf3 1
|
|
prtwf4 3
|
|
prtwf5 3
|
|
prtwf6 3
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 0 0
|
|
rfdir5 0 1 0
|
|
rfdir6 0 0 1
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 2
|
|
rfelfd5 2
|
|
rfelfd6 2
|
|
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
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
strten1 2.4338511697E-04 2.4338511697E-04 2.4338511697E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolwfr1 1.00000000E-12
|
|
tolwfr2 1.00000000E-12
|
|
tolwfr3 1.00000000E-12
|
|
tolwfr4 1.00000000E-08
|
|
tolwfr5 1.00000000E-08
|
|
tolwfr6 1.00000000E-08
|
|
typat 1 2
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.75000 0.25000
|
|
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk6 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.9 wall= 1.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 19 WARNINGs and 13 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.9 wall= 1.9
|