mirror of https://github.com/abinit/abinit.git
2430 lines
130 KiB
Plaintext
2430 lines
130 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(sequential version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Sat 14 Sep 2024.
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- ( at 19h24 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv3_05/tsv3_05.abi
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- output file -> tsv3_05.abo
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- root for input files -> tsv3_05i
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- root for output files -> tsv3_05o
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DATASET 1 : space group Fd -3 m (#227); 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 = 2
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lnmax = 2 mgfft = 12 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 = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 67 nfft = 1728 nkpt = 10
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================================================================================
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P This job should need less than 1.145 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); 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 (RF).
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intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 67
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.360 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); 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 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 67
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.373 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); 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.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 12 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 = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 67 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 5 : space group Fd -3 m (#227); 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 = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 67
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.373 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 6 : space group Fd -3 m (#227); 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.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 12 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 = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 67 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 67
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.373 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.133 Mbytes ; DEN or POT disk file : 0.015 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 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
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amu 2.80855000E+01
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bdberry1 0 0 0 0
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bdberry2 0 0 0 0
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bdberry3 0 0 0 0
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bdberry4 1 4 0 0
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bdberry5 0 0 0 0
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bdberry6 0 0 0 0
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bdberry7 0 0 0 0
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berryopt1 0
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berryopt2 0
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berryopt3 0
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berryopt4 2
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berryopt5 0
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berryopt6 -2
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berryopt7 0
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chksymbreak 0
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chneut 0
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diemac 1.20000000E+01
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ecut 3.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 2
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getddk3 2
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getddk4 0
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getddk5 4
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getddk6 0
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getddk7 6
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getden1 0
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getden2 1
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getden3 0
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getden4 1
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getden5 0
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getden6 1
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getden7 0
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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getwfk6 1
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getwfk7 1
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iscf1 7
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iscf2 -3
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iscf3 7
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iscf4 -2
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iscf5 7
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iscf6 -2
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iscf7 7
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jdtset 1 2 3 4 5 6 7
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kberry1 0 0 0
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kberry2 0 0 0
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kberry3 0 0 0
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kberry4 1 0 0
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kberry5 0 0 0
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kberry6 0 0 0
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kberry7 0 0 0
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kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
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|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
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|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
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3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt7 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptopt5 2
|
|
kptopt6 2
|
|
kptopt7 2
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.87933881E+01
|
|
P mkmem1 10
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkmem5 32
|
|
P mkmem6 32
|
|
P mkmem7 32
|
|
P mkqmem1 10
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mkqmem5 32
|
|
P mkqmem6 32
|
|
P mkqmem7 32
|
|
P mk1mem1 10
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
P mk1mem5 32
|
|
P mk1mem6 32
|
|
P mk1mem7 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nbdbuf1 0
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 2
|
|
nbdbuf5 0
|
|
nbdbuf6 2
|
|
nbdbuf7 0
|
|
ndtset 7
|
|
ngfft 12 12 12
|
|
nkpt1 10
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nkpt5 32
|
|
nkpt6 32
|
|
nkpt7 32
|
|
nstep 15
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 0
|
|
optdriver5 1
|
|
optdriver6 0
|
|
optdriver7 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 0
|
|
prtpot5 1
|
|
prtpot6 0
|
|
prtpot7 1
|
|
rfdir1 1 1 1
|
|
rfdir2 1 0 0
|
|
rfdir3 1 1 1
|
|
rfdir4 1 1 1
|
|
rfdir5 1 1 1
|
|
rfdir6 1 0 0
|
|
rfdir7 1 1 1
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 3
|
|
rfelfd4 0
|
|
rfelfd5 3
|
|
rfelfd6 0
|
|
rfelfd7 3
|
|
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 227
|
|
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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 3.00000000E-22
|
|
typat 1 1
|
|
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
|
|
0.18750 0.09375 0.03125 0.09375
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk7 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, 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:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.063 65.047
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7986882723461 -8.799E+00 2.282E-04 9.373E-01
|
|
ETOT 2 -8.8021382886638 -3.450E-03 4.344E-10 2.364E-02
|
|
ETOT 3 -8.8021913926837 -5.310E-05 1.628E-07 4.907E-04
|
|
ETOT 4 -8.8021920603253 -6.676E-07 3.246E-09 2.821E-06
|
|
ETOT 5 -8.8021920654595 -5.134E-09 3.037E-11 8.918E-10
|
|
ETOT 6 -8.8021920654608 -1.384E-12 2.284E-15 1.759E-12
|
|
ETOT 7 -8.8021920654609 -2.309E-14 4.246E-18 6.335E-15
|
|
ETOT 8 -8.8021920654609 -5.329E-15 5.098E-20 6.095E-18
|
|
ETOT 9 -8.8021920654609 1.066E-14 2.607E-22 2.429E-20
|
|
|
|
At SCF step 9 max residual= 2.61E-22 < tolwfr= 3.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0900000, 5.0900000, ]
|
|
- [ 5.0900000, 0.0000000, 5.0900000, ]
|
|
- [ 5.0900000, 5.0900000, 0.0000000, ]
|
|
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6374446E+02
|
|
convergence: {deltae: 1.066E-14, res2: 2.429E-20, residm: 2.607E-22, diffor: null, }
|
|
etotal : -8.80219207E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.14759861E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.12700657E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.12700657E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.12700657E-04, ]
|
|
pressure_GPa: -9.2000E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77350460
|
|
2 2.00000 1.77350460
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 88.616E-24; max= 26.066E-23
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.34675599586155 1.34675599586155 1.34675599586155
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
|
|
= 5.387023983446 5.387023983446 5.387023983446 angstroms
|
|
prteigrs : about to open file tsv3_05o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.21476 Average Vxc (hartree)= -0.35647
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.20657 0.16774 0.21476 0.21476
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.93039046568336E+00
|
|
hartree : 5.12469162217238E-01
|
|
xc : -3.53850304891870E+00
|
|
Ewald energy : -8.46648022654903E+00
|
|
psp_core : 8.69853998687012E-02
|
|
local_psp : -2.40820419244263E+00
|
|
non_local_psp : 2.08115037468019E+00
|
|
total_energy : -8.80219206546087E+00
|
|
total_energy_eV : -2.39519827102702E+02
|
|
band_energy : 3.05913827875831E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.2000E+00 GPa]
|
|
- sigma(1 1)= 9.19996942E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.19996942E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.19996942E+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: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, 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 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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: 2, }
|
|
solver: {iscf: -3, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -9.2903560812555 -9.290E+00 3.810E-02 0.000E+00
|
|
ETOT 2 -9.2935815665732 -3.225E-03 9.201E-06 0.000E+00
|
|
ETOT 3 -9.2935831793929 -1.613E-06 1.544E-08 0.000E+00
|
|
ETOT 4 -9.2935831807407 -1.348E-09 2.998E-11 0.000E+00
|
|
ETOT 5 -9.2935831807429 -2.212E-12 7.279E-14 0.000E+00
|
|
ETOT 6 -9.2935831807429 -3.908E-14 1.540E-16 0.000E+00
|
|
ETOT 7 -9.2935831807429 4.441E-14 3.886E-19 0.000E+00
|
|
ETOT 8 -9.2935831807429 -1.776E-15 8.232E-22 0.000E+00
|
|
ETOT 9 -9.2935831807429 -1.776E-14 2.969E-22 0.000E+00
|
|
|
|
At SCF step 9 max residual= 2.97E-22 < tolwfr= 3.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.795E-23; max= 29.687E-23
|
|
dfpt_looppert : ek2= 1.8285440123E+01
|
|
f-sum rule ratio= 1.0828111755E+00
|
|
prteigrs : about to open file tsv3_05t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
0.04057 -0.22887 -0.04946 -0.04946
|
|
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= 2.98028958E+01 eigvalue= -8.24678435E+00 local= -2.64943707E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.97996789E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.42318424E+01 enl1= 1.21251255E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.29358318E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.9293583181E+01 Ha. Also 2DEtotal= -0.252891259366E+03 eV
|
|
( non-var. 2DEtotal : -9.2935831807E+00 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 2.1527096505 0.0000000000
|
|
2 3 2.1527096505 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 2.1527096505 0.0000000000
|
|
3 3 2.1527096505 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 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: tsv3_05o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -311.02181506237 -3.110E+02 1.922E+00 9.547E+02
|
|
ETOT 2 -319.60550423146 -8.584E+00 4.650E-03 5.332E+00
|
|
ETOT 3 -319.65986976116 -5.437E-02 4.847E-05 2.034E-01
|
|
ETOT 4 -319.66118710670 -1.317E-03 8.912E-07 8.591E-03
|
|
ETOT 5 -319.66124809794 -6.099E-05 4.455E-08 4.312E-04
|
|
ETOT 6 -319.66125112418 -3.026E-06 2.026E-09 6.556E-07
|
|
ETOT 7 -319.66125112680 -2.614E-09 1.867E-12 2.508E-09
|
|
ETOT 8 -319.66125112681 -1.495E-11 9.951E-15 3.017E-11
|
|
ETOT 9 -319.66125112681 0.000E+00 1.325E-16 3.144E-13
|
|
ETOT 10 -319.66125112681 -1.137E-13 1.262E-18 1.125E-14
|
|
ETOT 11 -319.66125112682 -2.956E-12 3.425E-20 2.684E-16
|
|
ETOT 12 -319.66125112681 1.648E-12 1.235E-21 1.414E-18
|
|
ETOT 13 -319.66125112681 1.421E-12 2.976E-22 2.017E-20
|
|
|
|
At SCF step 13 max residual= 2.98E-22 < tolwfr= 3.00E-22 =>converged.
|
|
-open ddk wf file :tsv3_05o_DS2_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.496E-23; max= 29.756E-23
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.18626614E+03 eigvalue= -3.64162896E+02 local= -1.14212283E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -6.39322502E+02 Hartree= 3.43208845E+01 xc= -2.01433860E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.25503331E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.19661251E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3196612511E+03 Ha. Also 2DEtotal= -0.869842500958E+04 eV
|
|
( non-var. 2DEtotal : -3.1966125113E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 -3.268706E-01 -3.285538E-15 -1.210743E-15
|
|
1 2 -1.953271E-15 -3.268706E-01 1.172459E-15
|
|
1 3 1.953271E-15 3.285538E-15 -3.268706E-01
|
|
2 1 -3.268706E-01 -2.397360E-15 -2.990052E-16
|
|
2 2 -1.953271E-15 -3.268706E-01 3.078401E-16
|
|
2 3 1.953271E-15 2.397360E-15 -3.268706E-01
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -27.1865295793 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -27.1865295793 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -27.1865295793 0.0000000000
|
|
|
|
1 2 1 4 -27.1865295793 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -27.1865295793 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -27.1865295793 0.0000000000
|
|
|
|
1 4 1 1 -27.1865295793 0.0000000000
|
|
1 4 2 1 -0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -27.1865295793 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -319.6612511269 0.0000000000
|
|
1 4 2 4 106.5537503756 0.0000000000
|
|
1 4 3 4 106.5537503756 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -27.1865295793 0.0000000000
|
|
2 4 3 1 -0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -27.1865295793 0.0000000000
|
|
2 4 3 2 -0.0000000000 0.0000000000
|
|
2 4 1 4 106.5537503756 0.0000000000
|
|
2 4 2 4 -319.6612511269 0.0000000000
|
|
2 4 3 4 106.5537503756 0.0000000000
|
|
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 2 1 -0.0000000000 0.0000000000
|
|
3 4 3 1 -27.1865295793 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 2 2 -0.0000000000 0.0000000000
|
|
3 4 3 2 -27.1865295793 0.0000000000
|
|
3 4 1 4 106.5537503756 0.0000000000
|
|
3 4 2 4 106.5537503756 0.0000000000
|
|
3 4 3 4 -319.6612511269 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 14.3269595892 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 14.3269595892 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 14.3269595892 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -0.3268705681 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 -0.3268705681 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
2 1 2 4 -0.3268705681 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -0.3268705681 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -0.3268705681 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -0.3268705681 0.0000000000
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, 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:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tsv3_05o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tsv3_05o_DS4_EIG
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
1.25E-22 2.11E-22 1.24E-22 1.24E-22
|
|
-2.0657E-01 1.6774E-01 2.1476E-01 2.1476E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Computing the derivative for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
-0.02456 0.02456 0.02456 (in cartesian coordinates - atomic units)
|
|
From band number 1 to band number 4
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0900000, 5.0900000, ]
|
|
- [ 5.0900000, 0.0000000, 5.0900000, ]
|
|
- [ 5.0900000, 5.0900000, 0.0000000, ]
|
|
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6374446E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.112E-22, diffor: 0.000E+00, }
|
|
etotal : -8.80219207E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.14759861E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
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 1.77350460
|
|
2 2.00000 1.77350460
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 82.628E-24; max= 21.115E-23
|
|
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 1.34675599586155 1.34675599586155 1.34675599586155
|
|
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
|
|
= 5.387023983446 5.387023983446 5.387023983446 angstroms
|
|
prteigrs : about to open file tsv3_05o_DS4_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.20657 0.16774 0.21476 0.21476
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: tsv3_05o_DS4_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -197.18410366557 -1.972E+02 6.337E-01 3.636E+02
|
|
ETOT 2 -200.47583148424 -3.292E+00 2.058E-03 2.445E+00
|
|
ETOT 3 -200.50011291486 -2.428E-02 2.217E-05 1.383E-01
|
|
ETOT 4 -200.50112903767 -1.016E-03 6.485E-07 7.751E-03
|
|
ETOT 5 -200.50118998034 -6.094E-05 3.638E-08 1.642E-04
|
|
ETOT 6 -200.50119084391 -8.636E-07 5.279E-10 2.434E-07
|
|
ETOT 7 -200.50119084463 -7.235E-10 9.433E-13 3.718E-09
|
|
ETOT 8 -200.50119084464 -1.376E-11 1.059E-14 1.146E-10
|
|
ETOT 9 -200.50119084464 -1.592E-12 3.562E-16 2.454E-12
|
|
ETOT 10 -200.50119084464 2.416E-12 1.015E-17 1.962E-14
|
|
ETOT 11 -200.50119084464 -1.023E-12 6.168E-20 5.001E-16
|
|
ETOT 12 -200.50119084464 -4.263E-13 1.390E-21 7.481E-18
|
|
ETOT 13 -200.50119084464 7.958E-13 2.334E-22 6.060E-20
|
|
|
|
At SCF step 13 max residual= 2.33E-22 < tolwfr= 3.00E-22 =>converged.
|
|
-open ddk wf file :tsv3_05o_DS4_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 97.958E-24; max= 23.343E-23
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.52728755E+02 eigvalue= -1.73014113E+02 local= -5.76638803E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.01002382E+02 Hartree= 1.24869046E+01 xc= -7.19110313E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.92129551E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.00501191E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2005011908E+03 Ha. Also 2DEtotal= -0.545591486846E+04 eV
|
|
( non-var. 2DEtotal : -2.0050119084E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 1.511863E+00 -7.926449E-16 7.982899E-17
|
|
1 2 -7.926449E-16 1.511863E+00 -7.982899E-17
|
|
1 3 7.926449E-16 7.926449E-16 1.511863E+00
|
|
2 1 1.511863E+00 -7.926449E-16 6.804915E-17
|
|
2 2 -7.926449E-16 1.511863E+00 -9.160882E-17
|
|
2 3 7.926449E-16 7.926449E-16 1.511863E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -15.6334276049 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -15.6334276049 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -15.6334276049 0.0000000000
|
|
|
|
1 2 1 4 -15.6334276049 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -15.6334276049 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -15.6334276049 0.0000000000
|
|
|
|
1 4 1 1 -15.6334276049 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -15.6334276049 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -200.5011908448 0.0000000000
|
|
1 4 2 4 66.8337302816 0.0000000000
|
|
1 4 3 4 66.8337302816 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -15.6334276049 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -15.6334276049 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 66.8337302816 0.0000000000
|
|
2 4 2 4 -200.5011908448 0.0000000000
|
|
2 4 3 4 66.8337302816 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -15.6334276049 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -15.6334276049 0.0000000000
|
|
3 4 1 4 66.8337302816 0.0000000000
|
|
3 4 2 4 66.8337302816 0.0000000000
|
|
3 4 3 4 -200.5011908448 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 9.3590715439 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 9.3590715439 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 9.3590715439 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 1.5118627192 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 1.5118627192 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
2 1 2 4 1.5118627192 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 1.5118627192 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 1.5118627192 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
3 2 3 4 1.5118627192 0.0000000000
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, 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:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file tsv3_05o_DS1_WFK
|
|
initberry: for direction 1, nkstr = 4, nstr = 16
|
|
initberry: for direction 2, nkstr = 0, nstr = 0
|
|
initberry: for direction 3, nkstr = 0, nstr = 0
|
|
|
|
================================================================================
|
|
prteigrs : about to open file tsv3_05o_DS6_EIG
|
|
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
|
|
1.25E-22 2.11E-22 1.24E-22 1.24E-22
|
|
-2.0657E-01 1.6774E-01 2.1476E-01 2.1476E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
Computing the polarization (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
-0.02456 0.02456 0.02456 (in cartesian coordinates - atomic units)
|
|
Number of strings: 16
|
|
Number of k points in string: 4
|
|
|
|
Computing the ddk (Berry phase) for reciprocal vector:
|
|
0.25000 0.00000 0.00000 (in reduced coordinates)
|
|
-0.02456 0.02456 0.02456 (in cartesian coordinates - atomic units)
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0900000, 5.0900000, ]
|
|
- [ 5.0900000, 0.0000000, 5.0900000, ]
|
|
- [ 5.0900000, 5.0900000, 0.0000000, ]
|
|
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6374446E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.112E-22, diffor: 0.000E+00, }
|
|
etotal : -8.80219207E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.14759861E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
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 1.77350460
|
|
2 2.00000 1.77350460
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 82.628E-24; max= 21.115E-23
|
|
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 1.34675599586155 1.34675599586155 1.34675599586155
|
|
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
|
|
= 5.387023983446 5.387023983446 5.387023983446 angstroms
|
|
prteigrs : about to open file tsv3_05o_DS6_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.20657 0.16774 0.21476 0.21476
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 6.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: tsv3_05o_DS6_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -197.18410366557 -1.972E+02 6.337E-01 3.636E+02
|
|
ETOT 2 -200.47583148424 -3.292E+00 2.058E-03 2.445E+00
|
|
ETOT 3 -200.50011291486 -2.428E-02 2.217E-05 1.383E-01
|
|
ETOT 4 -200.50112903767 -1.016E-03 6.485E-07 7.751E-03
|
|
ETOT 5 -200.50118998034 -6.094E-05 3.638E-08 1.642E-04
|
|
ETOT 6 -200.50119084391 -8.636E-07 5.279E-10 2.434E-07
|
|
ETOT 7 -200.50119084463 -7.238E-10 9.433E-13 3.718E-09
|
|
ETOT 8 -200.50119084464 -1.322E-11 1.059E-14 1.146E-10
|
|
ETOT 9 -200.50119084464 -1.251E-12 3.562E-16 2.454E-12
|
|
ETOT 10 -200.50119084464 2.075E-12 1.015E-17 1.962E-14
|
|
ETOT 11 -200.50119084464 -1.052E-12 6.168E-20 5.001E-16
|
|
ETOT 12 -200.50119084464 -2.274E-13 1.390E-21 7.481E-18
|
|
ETOT 13 -200.50119084464 2.842E-13 2.334E-22 6.060E-20
|
|
|
|
At SCF step 13 max residual= 2.33E-22 < tolwfr= 3.00E-22 =>converged.
|
|
-open ddk wf file :tsv3_05o_DS6_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 97.960E-24; max= 23.344E-23
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.52728755E+02 eigvalue= -1.73014113E+02 local= -5.76638803E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.01002382E+02 Hartree= 1.24869046E+01 xc= -7.19110313E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.92129551E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.00501191E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2005011908E+03 Ha. Also 2DEtotal= -0.545591486846E+04 eV
|
|
( non-var. 2DEtotal : -2.0050119084E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 1.511863E+00 -2.534560E-16 1.139395E-16
|
|
1 2 -4.755006E-16 1.511863E+00 -7.712753E-17
|
|
1 3 2.534560E-16 2.534560E-16 1.511863E+00
|
|
2 1 1.511863E+00 -2.534560E-16 8.743488E-17
|
|
2 2 -2.534560E-16 1.511863E+00 -1.036322E-16
|
|
2 3 2.534560E-16 2.534560E-16 1.511863E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -15.6334276049 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -15.6334276049 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -15.6334276049 0.0000000000
|
|
|
|
1 2 1 4 -15.6334276049 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -15.6334276049 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 -0.0000000000 0.0000000000
|
|
3 2 3 4 -15.6334276049 0.0000000000
|
|
|
|
1 4 1 1 -15.6334276049 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -15.6334276049 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 -0.0000000000 0.0000000000
|
|
1 4 1 4 -200.5011908448 0.0000000000
|
|
1 4 2 4 66.8337302816 0.0000000000
|
|
1 4 3 4 66.8337302816 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -15.6334276049 0.0000000000
|
|
2 4 3 1 -0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -15.6334276049 0.0000000000
|
|
2 4 3 2 -0.0000000000 0.0000000000
|
|
2 4 1 4 66.8337302816 0.0000000000
|
|
2 4 2 4 -200.5011908448 0.0000000000
|
|
2 4 3 4 66.8337302816 0.0000000000
|
|
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -15.6334276049 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -15.6334276049 0.0000000000
|
|
3 4 1 4 66.8337302816 0.0000000000
|
|
3 4 2 4 66.8337302816 0.0000000000
|
|
3 4 3 4 -200.5011908448 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 9.3590715439 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 9.3590715439 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 9.3590715439 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 1.5118627192 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 1.5118627192 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
2 1 2 4 1.5118627192 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 1.5118627192 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 1.5118627192 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
3 2 3 4 1.5118627192 0.0000000000
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdberry1 0 0 0 0
|
|
bdberry2 0 0 0 0
|
|
bdberry3 0 0 0 0
|
|
bdberry4 1 4 0 0
|
|
bdberry5 0 0 0 0
|
|
bdberry6 0 0 0 0
|
|
bdberry7 0 0 0 0
|
|
berryopt1 0
|
|
berryopt2 0
|
|
berryopt3 0
|
|
berryopt4 2
|
|
berryopt5 0
|
|
berryopt6 -2
|
|
berryopt7 0
|
|
chksymbreak 0
|
|
chneut 0
|
|
diemac 1.20000000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -8.8021920655E+00
|
|
etotal2 -9.2935831807E+00
|
|
etotal3 -3.1966125113E+02
|
|
etotal5 -2.0050119084E+02
|
|
etotal7 -2.0050119084E+02
|
|
fcart1 -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
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 2
|
|
getddk3 2
|
|
getddk4 0
|
|
getddk5 4
|
|
getddk6 0
|
|
getddk7 6
|
|
getden1 0
|
|
getden2 1
|
|
getden3 0
|
|
getden4 1
|
|
getden5 0
|
|
getden6 1
|
|
getden7 0
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
iscf1 7
|
|
iscf2 -3
|
|
iscf3 7
|
|
iscf4 -2
|
|
iscf5 7
|
|
iscf6 -2
|
|
iscf7 7
|
|
jdtset 1 2 3 4 5 6 7
|
|
kberry1 0 0 0
|
|
kberry2 0 0 0
|
|
kberry3 0 0 0
|
|
kberry4 1 0 0
|
|
kberry5 0 0 0
|
|
kberry6 0 0 0
|
|
kberry7 0 0 0
|
|
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt5 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt6 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kpt7 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptopt5 2
|
|
kptopt6 2
|
|
kptopt7 2
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.87933881E+01
|
|
P mkmem1 10
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkmem5 32
|
|
P mkmem6 32
|
|
P mkmem7 32
|
|
P mkqmem1 10
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mkqmem5 32
|
|
P mkqmem6 32
|
|
P mkqmem7 32
|
|
P mk1mem1 10
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
P mk1mem5 32
|
|
P mk1mem6 32
|
|
P mk1mem7 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nbdbuf1 0
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 2
|
|
nbdbuf5 0
|
|
nbdbuf6 2
|
|
nbdbuf7 0
|
|
ndtset 7
|
|
ngfft 12 12 12
|
|
nkpt1 10
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nkpt5 32
|
|
nkpt6 32
|
|
nkpt7 32
|
|
nstep 15
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 0
|
|
optdriver5 1
|
|
optdriver6 0
|
|
optdriver7 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 0
|
|
prtpot5 1
|
|
prtpot6 0
|
|
prtpot7 1
|
|
rfdir1 1 1 1
|
|
rfdir2 1 0 0
|
|
rfdir3 1 1 1
|
|
rfdir4 1 1 1
|
|
rfdir5 1 1 1
|
|
rfdir6 1 0 0
|
|
rfdir7 1 1 1
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 3
|
|
rfelfd4 0
|
|
rfelfd5 3
|
|
rfelfd6 0
|
|
rfelfd7 3
|
|
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 227
|
|
strten1 3.1270065735E-04 3.1270065735E-04 3.1270065735E-04
|
|
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
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 3.00000000E-22
|
|
typat 1 1
|
|
wtk1 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
|
|
0.18750 0.09375 0.03125 0.09375
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk7 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 3.2 0.05 0.001
|
|
- Total wall clock time (s,m,h): 3.2 0.05 0.001
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0
|
|
-
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 3.2, wall_time = 3.2
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.884 27.8 0.924 28.7 31940 -1.00 0.96 0.96
|
|
- dfpt_cgwf-O(npw) 0.290 9.1 0.286 8.9 -1 -1.00 1.02 1.02
|
|
- get_dtsets_pspheads 0.257 8.1 0.258 8.0 1 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.188 5.9 0.184 5.7 26948 -1.00 1.02 1.02
|
|
- dfpt_vtowfk(contrib) 0.173 5.4 0.156 4.8 -1 -1.00 1.11 1.11
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.170 5.4 0.186 5.8 -1 -1.00 0.92 0.92
|
|
- fourwf%(G->r) 0.164 5.2 0.161 5.0 11136 -1.00 1.02 1.02
|
|
- pspini 0.151 4.7 0.151 4.7 7 -1.00 1.00 1.00
|
|
- projbd 0.133 4.2 0.123 3.8 52504 -1.00 1.08 1.08
|
|
- timing timab 0.115 3.6 0.115 3.6 10 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.093 2.9 0.111 3.4 1 -1.00 0.84 0.84
|
|
- abinit(after driver) 0.091 2.9 0.092 2.9 1 -1.00 0.99 0.99
|
|
- dfpt_vtorho-kpt loop 0.033 1.0 0.028 0.9 48 -1.00 1.16 1.16
|
|
- ewald 0.027 0.9 0.027 0.8 3 -1.00 1.02 1.02
|
|
- abinit(chkinp,chkvars) 0.027 0.9 0.027 0.8 1 -1.00 1.01 1.01
|
|
- getgh1c_setup 0.024 0.7 0.018 0.6 1536 -1.00 1.31 1.31
|
|
- dfpt_vtowfk (1) 0.017 0.5 0.023 0.7 1536 -1.00 0.72 0.72
|
|
- nonlop(forces) 0.016 0.5 0.020 0.6 2304 -1.00 0.81 0.81
|
|
- others (142) 0.117 3.7 0.122 3.8 -1 -1.00 0.96 0.96
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 2.970 93.5 3.012 93.5 0.99 0.99
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 3.2, wall_time = 3.2
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 0.884 27.8 0.924 28.7 31940 -1.00 0.96 0.96
|
|
- dfpt_cgwf-O(npw) 0.290 9.1 0.286 8.9 -1 -1.00 1.02 1.02
|
|
- get_dtsets_pspheads 0.257 8.1 0.258 8.0 1 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.188 5.9 0.184 5.7 26948 -1.00 1.02 1.02
|
|
- dfpt_vtowfk(contrib) 0.173 5.4 0.156 4.8 -1 -1.00 1.11 1.11
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.170 5.4 0.186 5.8 -1 -1.00 0.92 0.92
|
|
- fourwf%(G->r) 0.164 5.2 0.161 5.0 11136 -1.00 1.02 1.02
|
|
- pspini 0.151 4.7 0.151 4.7 7 -1.00 1.00 1.00
|
|
- projbd 0.133 4.2 0.123 3.8 52504 -1.00 1.08 1.08
|
|
- timing timab 0.115 3.6 0.115 3.6 10 -1.00 1.00 1.00
|
|
- abinit(outvars) 0.093 2.9 0.111 3.4 1 -1.00 0.84 0.84
|
|
- abinit(after driver) 0.091 2.9 0.092 2.9 1 -1.00 0.99 0.99
|
|
- dfpt_vtorho-kpt loop 0.033 1.0 0.028 0.9 48 -1.00 1.16 1.16
|
|
- ewald 0.027 0.9 0.027 0.8 3 -1.00 1.02 1.02
|
|
- abinit(chkinp,chkvars) 0.027 0.9 0.027 0.8 1 -1.00 1.01 1.01
|
|
- getgh1c_setup 0.024 0.7 0.018 0.6 1536 -1.00 1.31 1.31
|
|
- dfpt_vtowfk (1) 0.017 0.5 0.023 0.7 1536 -1.00 0.72 0.72
|
|
- nonlop(forces) 0.016 0.5 0.020 0.6 2304 -1.00 0.81 0.81
|
|
- others (142) 0.117 3.7 0.122 3.8 -1 -1.00 0.96 0.96
|
|
-<END_TIMER>
|
|
|
|
- subtotal 2.970 93.5 3.012 93.5 0.99 0.99
|
|
|
|
================================================================================
|
|
|
|
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] 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
|
|
-
|
|
- [5] 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= 3.2 wall= 3.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 19 WARNINGs and 17 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.2 wall= 3.2
|