mirror of https://github.com/abinit/abinit.git
1530 lines
77 KiB
Plaintext
1530 lines
77 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t52-t53/t52.abi
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- output file -> t52.abo
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- root for input files -> t52i
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- root for output files -> t52o
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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 = 20 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 = 10 mffmem = 1 mkmem = 10
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mpw = 295 nfft = 8000 nkpt = 10
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================================================================================
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P This job should need less than 3.551 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.452 Mbytes ; DEN or POT disk file : 0.063 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.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 20 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 = 14 mffmem = 1 mkmem = 3
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mpw = 151 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 2.166 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.099 Mbytes ; DEN or POT disk file : 0.063 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.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 20 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 = 14 mffmem = 1 mkmem = 8
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mpw = 151 nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 2.347 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.260 Mbytes ; DEN or POT disk file : 0.063 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 (RF).
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intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2
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mgfft = 20 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 = 14 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 302
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nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 3.833 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.518 Mbytes ; DEN or POT disk file : 0.063 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 = -3 lmnmax = 2 lnmax = 2
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mgfft = 20 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 = 14 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 302
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nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 3.833 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.518 Mbytes ; DEN or POT disk file : 0.063 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 (RF).
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intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2
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mgfft = 20 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 = 14 mffmem = 1 mkmem = 8
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- mkqmem = 8 mk1mem = 8 mpw = 302
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nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 3.833 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.518 Mbytes ; DEN or POT disk file : 0.063 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
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amu 2.80855000E+01
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diemac 1.20000000E+01
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ecut 8.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 0
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getden5 0
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getden6 0
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getwfk1 0
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getwfk2 0
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getwfk3 2
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getwfk4 3
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getwfk5 3
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getwfk6 3
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 -3
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iscf5 -3
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iscf6 -3
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istwfk2 2 3 7
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istwfk3 2 3 6 7 4 5 8 9
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istwfk4 1 1 1 1 1 1 1 1
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istwfk5 1 1 1 1 1 1 1 1
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istwfk6 1 1 1 1 1 1 1 1
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ixc 7
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jdtset 1 2 3 4 5 6
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kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-3.75000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptopt1 1
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kptopt2 1
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kptopt3 3
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kptopt4 3
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kptopt5 3
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kptopt6 3
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kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
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kptrlatt2 2 0 0 0 2 0 0 0 2
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kptrlatt3 2 0 0 0 2 0 0 0 2
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kptrlatt4 2 0 0 0 2 0 0 0 2
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kptrlatt5 2 0 0 0 2 0 0 0 2
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kptrlatt6 2 0 0 0 2 0 0 0 2
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kptrlen1 4.08680000E+01
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kptrlen2 1.44490200E+01
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kptrlen3 1.44490200E+01
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kptrlen4 1.44490200E+01
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kptrlen5 1.44490200E+01
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kptrlen6 1.44490200E+01
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P mkmem1 10
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P mkmem2 3
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P mkmem3 8
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P mkmem4 8
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P mkmem5 8
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P mkmem6 8
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P mkqmem1 10
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P mkqmem2 3
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P mkqmem3 8
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P mkqmem4 8
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P mkqmem5 8
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P mkqmem6 8
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P mk1mem1 10
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P mk1mem2 3
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P mk1mem3 8
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P mk1mem4 8
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P mk1mem5 8
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P mk1mem6 8
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natom 2
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nband1 10
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nband2 14
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nband3 14
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nband4 14
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nband5 14
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nband6 14
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nbdbuf1 4
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nbdbuf2 2
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nbdbuf3 2
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nbdbuf4 2
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nbdbuf5 2
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nbdbuf6 2
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ndtset 6
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ngfft 20 20 20
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nkpt1 10
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nkpt2 3
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nkpt3 8
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nkpt4 8
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nkpt5 8
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nkpt6 8
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nline1 4
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nline2 4
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nline3 4
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nline4 0
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nline5 0
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nline6 0
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nqpt1 0
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nqpt2 0
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nqpt3 0
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nqpt4 1
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nqpt5 1
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nqpt6 1
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nstep1 500
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nstep2 9
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nstep3 6
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nstep4 1
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nstep5 1
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nstep6 1
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 0
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optdriver4 1
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optdriver5 1
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optdriver6 1
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prtpot1 0
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prtpot2 0
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prtpot3 0
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prtpot4 1
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prtpot5 1
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prtpot6 1
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prtwf1 1
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prtwf2 1
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prtwf3 1
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prtwf4 3
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prtwf5 3
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prtwf6 3
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rfdir1 1 1 1
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rfdir2 1 1 1
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rfdir3 1 1 1
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rfdir4 1 0 0
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rfdir5 0 1 0
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rfdir6 0 0 1
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rfelfd1 0
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rfelfd2 0
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rfelfd3 0
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rfelfd4 2
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rfelfd5 2
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rfelfd6 2
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolwfr1 1.00000000E-28
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tolwfr2 1.00000000E-28
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tolwfr3 1.00000000E-27
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tolwfr4 1.00000000E-28
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tolwfr5 1.00000000E-28
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tolwfr6 1.00000000E-28
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typat 1 1
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wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
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0.09375 0.18750 0.03125 0.03125
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wtk2 0.12500 0.50000 0.37500
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wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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wtk4 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk5 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk6 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+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.
|
|
|
|
================================================================================
|
|
== 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: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
|
|
cutoff_energies: {ecut: 8.0, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/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 289.031 289.009
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 500, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-28, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8692010622497 -8.869E+00 2.063E-03 5.715E+00
|
|
ETOT 2 -8.8755792189396 -6.378E-03 7.276E-08 1.576E-01
|
|
ETOT 3 -8.8756561419827 -7.692E-05 3.172E-06 2.990E-03
|
|
ETOT 4 -8.8756570364735 -8.945E-07 4.220E-08 1.086E-05
|
|
ETOT 5 -8.8756570414101 -4.937E-09 1.945E-10 2.424E-08
|
|
ETOT 6 -8.8756570414252 -1.503E-11 6.332E-13 1.671E-10
|
|
ETOT 7 -8.8756570414253 -1.421E-13 2.197E-15 6.961E-13
|
|
ETOT 8 -8.8756570414252 5.862E-14 1.502E-17 1.007E-15
|
|
ETOT 9 -8.8756570414254 -1.226E-13 1.287E-20 1.653E-18
|
|
ETOT 10 -8.8756570414253 6.217E-14 1.723E-23 1.721E-21
|
|
ETOT 11 -8.8756570414252 5.862E-14 3.658E-27 9.748E-25
|
|
ETOT 12 -8.8756570414253 -1.776E-14 9.998E-29 9.531E-28
|
|
|
|
At SCF step 12 max residual= 1.00E-28 < tolwfr= 1.00E-28 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.38568145E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.38568145E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.38568145E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-14, res2: 9.531E-28, residm: 9.998E-29, diffor: null, }
|
|
etotal : -8.87565704E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.05995379E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.38568145E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.38568145E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.38568145E-05, ]
|
|
pressure_GPa: -9.9610E-01
|
|
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 1.71610915
|
|
2 2.00000 1.71610915
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.550E-30; max= 99.980E-30
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
|
|
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= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t52o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.20600 Average Vxc (hartree)= -0.35482
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 10, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.19947 0.09707 0.16730 0.17015 0.29358 0.35163 0.38109 0.39021
|
|
0.49086 0.52279
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.02587579972777E+00
|
|
hartree : 5.38306610810999E-01
|
|
xc : -3.54190168818834E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.43141062814524E+00
|
|
non_local_psp : 1.88324866267303E+00
|
|
total_energy : -8.87565704142526E+00
|
|
total_energy_eV : -2.41518910763935E+02
|
|
band_energy : 2.28143225309845E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.38568145E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.38568145E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.38568145E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.9610E-01 GPa]
|
|
- sigma(1 1)= 9.96101706E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.96101706E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.96101706E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 151, }
|
|
cutoff_energies: {ecut: 8.0, 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 : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t52o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
8.00E-30 6.78E-29 6.09E-30 3.02E-29 7.89E-29 2.28E-29 4.30E-30 7.14E-29
|
|
1.30E-29 8.76E-29 5.46E-30 1.06E-27 1.58E-25 2.12E-29
|
|
-2.2715E-01 2.1698E-01 2.1698E-01 2.1698E-01 3.0999E-01 3.0999E-01
|
|
3.0999E-01 3.3664E-01 4.9922E-01 5.0740E-01 5.0740E-01 6.2852E-01
|
|
6.2852E-01 6.2852E-01
|
|
prteigrs : nnsclo,ikpt= 9 1 max resid (excl. the buffer)= 1.06181E-27
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
prteigrs : nnsclo,ikpt= 9 3 max resid (excl. the buffer)= 3.69294E-24
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 9 was not enough non-SCF iterations to converge;
|
|
maximum residual= 3.693E-24 exceeds tolwfr= 1.000E-28
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 3.693E-24, diffor: 0.000E+00, }
|
|
etotal : -8.87565704E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.05995379E-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 1.71610915
|
|
2 2.00000 1.71610915
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.531E-26; max= 36.929E-25
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t52o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.22715 0.21698 0.21698 0.21698 0.30999 0.30999 0.30999 0.33664
|
|
0.49922 0.50740 0.50740 0.62852 0.62852 0.62852
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 151, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t52o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.73E-30 6.78E-29 5.99E-30 3.07E-29 8.00E-29 2.29E-29 4.34E-30 7.16E-29
|
|
1.19E-29 8.71E-29 5.15E-30 2.25E-28 4.91E-28 2.11E-29
|
|
-2.2715E-01 2.1698E-01 2.1698E-01 2.1698E-01 3.0999E-01 3.0999E-01
|
|
3.0999E-01 3.3664E-01 4.9922E-01 5.0740E-01 5.0740E-01 6.2852E-01
|
|
6.2852E-01 6.2852E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.722E-28, diffor: 0.000E+00, }
|
|
etotal : -8.87565704E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.05995379E-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 1.71610915
|
|
2 2.00000 1.71610915
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.109E-29; max= 97.222E-29
|
|
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 1.35165088504101 1.35165088504101 1.35165088504101
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t52o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.22715 0.21698 0.21698 0.21698 0.30999 0.30999 0.30999 0.33664
|
|
0.49922 0.50740 0.50740 0.62852 0.62852 0.62852
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-28, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -19.394346763046 -1.939E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-28 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.8153241585E+01
|
|
f-sum rule ratio= 2.3353077392E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -4.23934056E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.93943468E+01 enl0= 0.00000000E+00 enl1= 3.60471204E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.93943468E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1939434676E+02 Ha. Also 2DEtotal= -0.527747014483E+03 eV
|
|
( non-var. 2DEtotal : -1.9394346763E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 0.0000000000 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 6.5495982273 0.0000000000
|
|
2 3 6.5495982273 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 6.5495982273 0.0000000000
|
|
3 3 6.5495982273 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 2 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-28, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -19.394346762666 -1.939E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-28 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.8153241585E+01
|
|
f-sum rule ratio= 2.3353077392E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -4.23934056E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.93943468E+01 enl0= 0.00000000E+00 enl1= 3.60471204E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.93943468E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1939434676E+02 Ha. Also 2DEtotal= -0.527747014473E+03 eV
|
|
( non-var. 2DEtotal : -1.9394346763E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 6.5495982271 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 6.5495982271 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 0.0000000000 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 6.5495982271 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 6.5495982271 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: -3, nstep: 1, nline: 0, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-28, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -19.394346762285 -1.939E+01 0.000E+00 0.000E+00
|
|
|
|
At SCF step 1 max residual= 0.00E+00 < tolwfr= 1.00E-28 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
dfpt_looppert : ek2= 1.8153241585E+01
|
|
f-sum rule ratio= 2.3353077391E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 8 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 0.00000000E+00 eigvalue= 0.00000000E+00 local= 0.00000000E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -4.23934056E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.93943468E+01 enl0= 0.00000000E+00 enl1= 3.60471204E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.93943468E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1939434676E+02 Ha. Also 2DEtotal= -0.527747014462E+03 eV
|
|
( non-var. 2DEtotal : -1.9394346762E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 6.5495982270 0.0000000000
|
|
1 2 6.5495982270 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 6.5495982270 0.0000000000
|
|
2 2 6.5495982270 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 0.0000000000 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.20000000E+01
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -8.8756570414E+00
|
|
etotal4 -1.9394346763E+01
|
|
etotal5 -1.9394346763E+01
|
|
etotal6 -1.9394346762E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 0
|
|
getden5 0
|
|
getden6 0
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 2
|
|
getwfk4 3
|
|
getwfk5 3
|
|
getwfk6 3
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 -3
|
|
iscf5 -3
|
|
iscf6 -3
|
|
istwfk2 2 3 7
|
|
istwfk3 2 3 6 7 4 5 8 9
|
|
istwfk4 1 1 1 1 1 1 1 1
|
|
istwfk5 1 1 1 1 1 1 1 1
|
|
istwfk6 1 1 1 1 1 1 1 1
|
|
ixc 7
|
|
jdtset 1 2 3 4 5 6
|
|
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 3
|
|
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlatt2 2 0 0 0 2 0 0 0 2
|
|
kptrlatt3 2 0 0 0 2 0 0 0 2
|
|
kptrlatt4 2 0 0 0 2 0 0 0 2
|
|
kptrlatt5 2 0 0 0 2 0 0 0 2
|
|
kptrlatt6 2 0 0 0 2 0 0 0 2
|
|
kptrlen1 4.08680000E+01
|
|
kptrlen2 1.44490200E+01
|
|
kptrlen3 1.44490200E+01
|
|
kptrlen4 1.44490200E+01
|
|
kptrlen5 1.44490200E+01
|
|
kptrlen6 1.44490200E+01
|
|
P mkmem1 10
|
|
P mkmem2 3
|
|
P mkmem3 8
|
|
P mkmem4 8
|
|
P mkmem5 8
|
|
P mkmem6 8
|
|
P mkqmem1 10
|
|
P mkqmem2 3
|
|
P mkqmem3 8
|
|
P mkqmem4 8
|
|
P mkqmem5 8
|
|
P mkqmem6 8
|
|
P mk1mem1 10
|
|
P mk1mem2 3
|
|
P mk1mem3 8
|
|
P mk1mem4 8
|
|
P mk1mem5 8
|
|
P mk1mem6 8
|
|
natom 2
|
|
nband1 10
|
|
nband2 14
|
|
nband3 14
|
|
nband4 14
|
|
nband5 14
|
|
nband6 14
|
|
nbdbuf1 4
|
|
nbdbuf2 2
|
|
nbdbuf3 2
|
|
nbdbuf4 2
|
|
nbdbuf5 2
|
|
nbdbuf6 2
|
|
ndtset 6
|
|
ngfft 20 20 20
|
|
nkpt1 10
|
|
nkpt2 3
|
|
nkpt3 8
|
|
nkpt4 8
|
|
nkpt5 8
|
|
nkpt6 8
|
|
nline1 4
|
|
nline2 4
|
|
nline3 4
|
|
nline4 0
|
|
nline5 0
|
|
nline6 0
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 0
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nstep1 500
|
|
nstep2 9
|
|
nstep3 6
|
|
nstep4 1
|
|
nstep5 1
|
|
nstep6 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 1
|
|
prtwf1 1
|
|
prtwf2 1
|
|
prtwf3 1
|
|
prtwf4 3
|
|
prtwf5 3
|
|
prtwf6 3
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 0 0
|
|
rfdir5 0 1 0
|
|
rfdir6 0 0 1
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 0
|
|
rfelfd4 2
|
|
rfelfd5 2
|
|
rfelfd6 2
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
spgroup 227
|
|
strten1 3.3856814539E-05 3.3856814539E-05 3.3856814539E-05
|
|
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
|
|
tolwfr1 1.00000000E-28
|
|
tolwfr2 1.00000000E-28
|
|
tolwfr3 1.00000000E-27
|
|
tolwfr4 1.00000000E-28
|
|
tolwfr5 1.00000000E-28
|
|
tolwfr6 1.00000000E-28
|
|
typat 1 1
|
|
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
wtk2 0.12500 0.50000 0.37500
|
|
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk4 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk5 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
wtk6 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] 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,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.0
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================================================================================
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Calculation completed.
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.Delivered 13 WARNINGs and 13 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.0 wall= 2.0
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