mirror of https://github.com/abinit/abinit.git
2350 lines
125 KiB
Plaintext
2350 lines
125 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 19h16 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t50-t51-t52-t53-t54-t55-t56/t50.abi
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- output file -> t50.abo
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- root for input files -> t50i
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- root for output files -> t50o
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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 = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 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 = 8 mffmem = 1 mkmem = 8
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mpw = 332 nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 3.370 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.326 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 = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 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 = 12 mffmem = 1 mkmem = 8
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mpw = 332 nfft = 8000 nkpt = 8
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================================================================================
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P This job should need less than 2.563 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.488 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 (RF).
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intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
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mgfft = 20 mpssoang = 2 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 = 8 mffmem = 1 mkmem = 64
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- mkqmem = 64 mk1mem = 64 mpw = 332
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nfft = 8000 nkpt = 64
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================================================================================
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P This job should need less than 10.575 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.596 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 = 7 lmnmax = 1 lnmax = 1
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mgfft = 20 mpssoang = 2 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 = 8 mffmem = 1 mkmem = 64
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- mkqmem = 64 mk1mem = 64 mpw = 332
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nfft = 8000 nkpt = 64
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================================================================================
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P This job should need less than 11.015 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.596 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 = 7 lmnmax = 1 lnmax = 1
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mgfft = 20 mpssoang = 2 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 = 8 mffmem = 1 mkmem = 64
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- mkqmem = 64 mk1mem = 64 mpw = 332
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nfft = 8000 nkpt = 64
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================================================================================
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P This job should need less than 11.015 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.596 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.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
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lnmax = 1 mgfft = 20 mpssoang = 2 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 = 12 mffmem = 1 mkmem = 29
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mpw = 332 nfft = 8000 nkpt = 29
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================================================================================
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P This job should need less than 3.957 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.765 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 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
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amu 1.20110000E+01
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diemac 6.00000000E+00
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ecut 2.00000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 0
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getden4 0
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getden5 0
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getden6 1
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getwfk1 0
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getwfk2 0
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getwfk3 1
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getwfk4 1
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getwfk5 1
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getwfk6 0
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iscf1 7
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iscf2 -2
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iscf3 7
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iscf4 7
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iscf5 7
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iscf6 -2
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istwfk1 1 0 1 0 0 0 1 0
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istwfk2 1 0 1 0 0 0 1 0
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istwfk3 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk4 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk5 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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istwfk6 1 0 0 0 1 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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1 0 0 0 0 0 0 0 0
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outvar_i_n : Printing only first 50 k-points.
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jdtset 1 2 3 4 5 6
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 -2.50000000E-01
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kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 -2.50000000E-01
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kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
5.00000000E-01 1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
-2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 1
|
|
kptrlatt1 4 0 0 0 4 0 0 0 4
|
|
kptrlatt2 4 0 0 0 4 0 0 0 4
|
|
kptrlatt3 4 0 0 0 4 0 0 0 4
|
|
kptrlatt4 4 0 0 0 4 0 0 0 4
|
|
kptrlatt5 4 0 0 0 4 0 0 0 4
|
|
kptrlatt6 8 0 0 0 8 0 0 0 8
|
|
kptrlen1 1.89602709E+01
|
|
kptrlen2 1.89602709E+01
|
|
kptrlen3 1.89602709E+01
|
|
kptrlen4 1.89602709E+01
|
|
kptrlen5 1.89602709E+01
|
|
kptrlen6 3.79205417E+01
|
|
P mkmem1 8
|
|
P mkmem2 8
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkmem5 64
|
|
P mkmem6 29
|
|
P mkqmem1 8
|
|
P mkqmem2 8
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mkqmem5 64
|
|
P mkqmem6 29
|
|
P mk1mem1 8
|
|
P mk1mem2 8
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
P mk1mem5 64
|
|
P mk1mem6 29
|
|
natom 2
|
|
nband1 8
|
|
nband2 12
|
|
nband3 8
|
|
nband4 8
|
|
nband5 8
|
|
nband6 12
|
|
nbdbuf1 0
|
|
nbdbuf2 4
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
nbdbuf6 4
|
|
ndtset 6
|
|
ngfft 20 20 20
|
|
nkpt1 8
|
|
nkpt2 8
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nkpt5 64
|
|
nkpt6 29
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 0
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 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
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 0
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 0
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 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
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-10
|
|
tolvrs4 1.00000000E-10
|
|
tolvrs5 1.00000000E-10
|
|
tolvrs6 0.00000000E+00
|
|
tolwfr1 1.00000000E-20
|
|
tolwfr2 1.00000000E-16
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-16
|
|
typat 1 1
|
|
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk6 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
|
|
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
|
|
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
|
|
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
|
|
0.04688 0.09375 0.04688 0.02344 0.01172
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
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: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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)= 20.000 => boxcut(ratio)= 2.09587
|
|
|
|
--- 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/6c.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
|
|
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
|
|
- 6.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.92590353
|
|
--- l ekb(1:nproj) -->
|
|
0 4.921466
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.48144565E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 320.922 320.859
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -12.046311916243 -1.205E+01 1.113E-01 2.246E+01
|
|
ETOT 2 -12.056946680897 -1.063E-02 6.282E-05 7.572E-02
|
|
ETOT 3 -12.056976710961 -3.003E-05 1.182E-06 1.937E-03
|
|
ETOT 4 -12.056977178567 -4.676E-07 4.908E-08 1.070E-06
|
|
ETOT 5 -12.056977178954 -3.870E-10 4.891E-10 8.295E-09
|
|
ETOT 6 -12.056977178958 -3.457E-12 2.211E-11 5.646E-11
|
|
ETOT 7 -12.056977178958 1.847E-13 1.976E-13 7.513E-14
|
|
ETOT 8 -12.056977178958 -2.469E-13 7.106E-15 3.924E-17
|
|
ETOT 9 -12.056977178958 3.340E-13 1.148E-16 1.571E-18
|
|
ETOT 10 -12.056977178958 -1.954E-14 3.825E-18 2.741E-20
|
|
ETOT 11 -12.056977178958 1.048E-13 6.227E-20 5.765E-23
|
|
ETOT 12 -12.056977178958 -5.507E-14 9.092E-21 6.272E-26
|
|
|
|
At SCF step 12 max residual= 9.09E-21 < tolwfr= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.02726287E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.02726287E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.02726287E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3517340, 3.3517340, ]
|
|
- [ 3.3517340, 0.0000000, 3.3517340, ]
|
|
- [ 3.3517340, 3.3517340, 0.0000000, ]
|
|
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.5307571E+01
|
|
convergence: {deltae: -5.507E-14, res2: 6.272E-26, residm: 9.092E-21, diffor: null, }
|
|
etotal : -1.20569772E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.70396646E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.02726287E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.02726287E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.02726287E-04, ]
|
|
pressure_GPa: -3.0223E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
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 4.75351237
|
|
2 2.00000 4.75351237
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.134E-22; max= 90.915E-22
|
|
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 0.88683062764281 0.88683062764281 0.88683062764281
|
|
|
|
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= 6.703468050000 6.703468050000 6.703468050000 bohr
|
|
= 3.547322510571 3.547322510571 3.547322510571 angstroms
|
|
prteigrs : about to open file t50o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.47040 Average Vxc (hartree)= -0.50625
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.32299 0.47040 0.47040 0.47040 0.67714 0.67714 0.67714 0.98070
|
|
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 : 8.39287128122601E+00
|
|
hartree : 9.57267366793487E-01
|
|
xc : -4.35132259841466E+00
|
|
Ewald energy : -1.28573401205767E+01
|
|
psp_core : 1.96719350701201E-01
|
|
local_psp : -5.69937959483761E+00
|
|
non_local_psp : 1.30420713615069E+00
|
|
total_energy : -1.20569771789576E+01
|
|
total_energy_eV : -3.28087034207875E+02
|
|
band_energy : 1.12205993382258E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.02726287E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.02726287E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.02726287E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.0223E+00 GPa]
|
|
- sigma(1 1)= 3.02231121E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.02231121E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.02231121E+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: 8, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, 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: 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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)= 20.000 => boxcut(ratio)= 2.09587
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t50o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
6.60E-17 6.87E-18 5.90E-17 6.73E-17 5.05E-17 1.36E-17 3.45E-17 1.60E-17
|
|
3.06E-17 1.22E-06 2.41E-06 4.66E-16
|
|
-3.2299E-01 4.7040E-01 4.7040E-01 4.7040E-01 6.7714E-01 6.7714E-01
|
|
6.7714E-01 9.8070E-01 1.1757E+00 1.4604E+00 1.4604E+00 1.4836E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3517340, 3.3517340, ]
|
|
- [ 3.3517340, 0.0000000, 3.3517340, ]
|
|
- [ 3.3517340, 3.3517340, 0.0000000, ]
|
|
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.5307571E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.598E-17, diffor: 0.000E+00, }
|
|
etotal : -1.20569772E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.70396646E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
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 4.75351237
|
|
2 2.00000 4.75351237
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.930E-18; max= 95.985E-18
|
|
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 0.88683062764281 0.88683062764281 0.88683062764281
|
|
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
|
|
= 3.547322510571 3.547322510571 3.547322510571 angstroms
|
|
prteigrs : about to open file t50o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.32299 0.47040 0.47040 0.47040 0.67714 0.67714 0.67714 0.98070
|
|
1.17575 1.46041 1.46042 1.48356
|
|
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: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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)= 20.000 => boxcut(ratio)= 2.09587
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 1 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 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 : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 18.406400687643 -2.293E+02 2.404E+00 1.053E+04
|
|
ETOT 2 9.5084698799086 -8.898E+00 1.396E-01 1.819E+02
|
|
ETOT 3 9.3073733839124 -2.011E-01 3.339E-03 6.248E-01
|
|
ETOT 4 9.3068493893975 -5.240E-04 9.839E-06 5.137E-03
|
|
ETOT 5 9.3068452080918 -4.181E-06 2.186E-07 1.077E-04
|
|
ETOT 6 9.3068451719770 -3.611E-08 4.019E-09 7.653E-05
|
|
ETOT 7 9.3068450426230 -1.294E-07 2.824E-10 1.476E-08
|
|
ETOT 8 9.3068450426064 -1.654E-11 1.419E-11 1.407E-11
|
|
|
|
At SCF step 8 vres2 = 1.41E-11 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 85.900E-15; max= 14.187E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.01598957E+02 eigvalue= -1.46867569E+01 local= -1.55203850E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.65625571E+02 Hartree= 2.55980756E+01 xc= -8.77817457E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.44704605E+01 enl0= 7.53653651E+01 enl1= -3.11102582E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.38364076E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 6.13536564E+01 fr.nonlo= 1.67523883E+02 Ewald= 1.99958120E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.07902252E+01 frxc 2 = 9.58779568E+00
|
|
Resulting in :
|
|
2DEtotal= 0.9306845043E+01 Ha. Also 2DEtotal= 0.253252132980E+03 eV
|
|
(2DErelax= -2.3836407649E+02 Ha. 2DEnonrelax= 2.4767092153E+02 Ha)
|
|
( non-var. 2DEtotal : 9.3068448900E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
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 1 9.3068449190 0.0000000000
|
|
1 1 2 1 4.6534224595 0.0000000000
|
|
1 1 3 1 4.6534224595 0.0000000000
|
|
1 1 1 2 -9.3068419397 -0.0000000000
|
|
1 1 2 2 -4.6534209698 0.0000000000
|
|
1 1 3 2 -4.6534209698 -0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 4.6534224595 0.0000000000
|
|
2 1 2 1 9.3068449190 0.0000000000
|
|
2 1 3 1 4.6534224595 0.0000000000
|
|
2 1 1 2 -4.6534209698 0.0000000000
|
|
2 1 2 2 -9.3068419397 0.0000000000
|
|
2 1 3 2 -4.6534209698 -0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 4.6534224595 0.0000000000
|
|
3 1 2 1 4.6534224595 0.0000000000
|
|
3 1 3 1 9.3068449190 0.0000000000
|
|
3 1 1 2 -4.6534209698 -0.0000000000
|
|
3 1 2 2 -4.6534209698 -0.0000000000
|
|
3 1 3 2 -9.3068419397 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -9.3068419397 0.0000000000
|
|
1 2 2 1 -4.6534209698 -0.0000000000
|
|
1 2 3 1 -4.6534209698 0.0000000000
|
|
1 2 1 2 9.3068449190 0.0000000000
|
|
1 2 2 2 4.6534224595 0.0000000000
|
|
1 2 3 2 4.6534224595 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -4.6534209698 -0.0000000000
|
|
2 2 2 1 -9.3068419397 -0.0000000000
|
|
2 2 3 1 -4.6534209698 0.0000000000
|
|
2 2 1 2 4.6534224595 0.0000000000
|
|
2 2 2 2 9.3068449190 0.0000000000
|
|
2 2 3 2 4.6534224595 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -4.6534209698 0.0000000000
|
|
3 2 2 1 -4.6534209698 0.0000000000
|
|
3 2 3 1 -9.3068419397 -0.0000000000
|
|
3 2 1 2 4.6534224595 0.0000000000
|
|
3 2 2 2 4.6534224595 0.0000000000
|
|
3 2 3 2 9.3068449190 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.4142220811 -0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 -0.4142220811 0.0000000000
|
|
1 1 2 2 -0.0000000000 0.0000000000
|
|
1 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 -0.0000000000
|
|
2 1 2 1 0.4142220811 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.4142220811 -0.0000000000
|
|
2 1 3 2 -0.0000000000 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.4142220811 -0.0000000000
|
|
3 1 1 2 -0.0000000000 -0.0000000000
|
|
3 1 2 2 -0.0000000000 -0.0000000000
|
|
3 1 3 2 -0.4142220811 0.0000000000
|
|
|
|
1 2 1 1 -0.4142220811 -0.0000000000
|
|
1 2 2 1 -0.0000000000 -0.0000000000
|
|
1 2 3 1 -0.0000000000 0.0000000000
|
|
1 2 1 2 0.4142220811 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.4142220811 0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.4142220811 -0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0000000000 0.0000000000
|
|
3 2 3 1 -0.4142220811 -0.0000000000
|
|
3 2 1 2 0.0000000000 -0.0000000000
|
|
3 2 2 2 0.0000000000 -0.0000000000
|
|
3 2 3 2 0.4142220811 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 6.151230E-03 6.151230E-03
|
|
6.151230E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 1.350039E+03 1.350039E+03
|
|
- 1.350039E+03
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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= 0.5000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 1.99246
|
|
|
|
--- 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/6c.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
|
|
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
|
|
- 6.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.92590353
|
|
--- l ekb(1:nproj) -->
|
|
0 4.921466
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 1 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 215.78886723480 -6.914E+01 1.989E+00 5.376E+05
|
|
ETOT 2 105.48118279642 -1.103E+02 1.614E+00 1.770E+05
|
|
ETOT 3 16.867059094319 -8.861E+01 2.814E-01 5.058E+03
|
|
ETOT 4 12.494261250701 -4.373E+00 2.171E-02 4.578E+01
|
|
ETOT 5 12.475312915724 -1.895E-02 4.204E-04 1.031E+00
|
|
ETOT 6 12.474757800642 -5.551E-04 8.575E-06 1.849E-02
|
|
ETOT 7 12.474748643324 -9.157E-06 1.764E-07 1.281E-04
|
|
ETOT 8 12.474748564765 -7.856E-08 4.749E-09 8.390E-07
|
|
ETOT 9 12.474748564378 -3.874E-10 2.857E-11 2.527E-09
|
|
ETOT 10 12.474748564377 -9.663E-13 9.943E-13 5.019E-10
|
|
ETOT 11 12.474748564376 -1.478E-12 1.464E-14 1.488E-10
|
|
ETOT 12 12.474748564378 1.933E-12 9.949E-16 6.468E-13
|
|
|
|
At SCF step 12 vres2 = 6.47E-13 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.689E-18; max= 99.485E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.07185074E+02 eigvalue= -1.58499584E+01 local= -1.58416240E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.43924204E+02 Hartree= 5.85575725E+01 xc= -9.57250465E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.37853011E+01 enl0= 7.67601825E+01 enl1= -3.00974651E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.72449427E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 6.13536564E+01 fr.nonlo= 1.67523883E+02 Ewald= 5.72490661E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.07902252E+01 frxc 2 = 9.58779568E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1247474856E+02 Ha. Also 2DEtotal= 0.339455171742E+03 eV
|
|
(2DErelax= -2.7244942714E+02 Ha. 2DEnonrelax= 2.8492417571E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2474748584E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 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: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 22.496746478400 -2.279E+02 1.451E+00 1.557E+04
|
|
ETOT 2 9.8737147202183 -1.262E+01 1.684E-01 4.356E+02
|
|
ETOT 3 9.4538257972599 -4.199E-01 2.613E-03 5.766E-01
|
|
ETOT 4 9.4534343383392 -3.915E-04 2.700E-05 3.588E-03
|
|
ETOT 5 9.4534321299945 -2.208E-06 3.207E-07 6.198E-04
|
|
ETOT 6 9.4534317711685 -3.588E-07 8.922E-09 1.030E-04
|
|
ETOT 7 9.4534316988937 -7.227E-08 3.523E-10 1.725E-07
|
|
ETOT 8 9.4534316988146 -7.901E-11 5.075E-12 1.552E-08
|
|
ETOT 9 9.4534316988069 -7.731E-12 7.279E-14 8.260E-12
|
|
|
|
At SCF step 9 vres2 = 8.26E-12 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 54.364E-16; max= 72.793E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.00715320E+02 eigvalue= -1.45062060E+01 local= -1.55240194E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.75980216E+02 Hartree= 2.83855642E+01 xc= -9.09914716E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.47352089E+01 enl0= 7.59653137E+01 enl1= -3.05931503E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.40955860E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 6.13536564E+01 fr.nonlo= 1.67523883E+02 Ewald= 2.27341817E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.07902252E+01 frxc 2 = 9.58779568E+00
|
|
Resulting in :
|
|
2DEtotal= 0.9453431699E+01 Ha. Also 2DEtotal= 0.257240958751E+03 eV
|
|
(2DErelax= -2.4095585956E+02 Ha. 2DEnonrelax= 2.5040929126E+02 Ha)
|
|
( non-var. 2DEtotal : 9.4534316609E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
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 1 12.4747485651 -0.0000000001
|
|
1 1 2 1 4.7267158385 0.0000000000
|
|
1 1 3 1 4.7267158385 0.0000000000
|
|
1 1 1 2 -3.6634861091 -0.0000000007
|
|
1 1 2 2 -3.2390870064 -0.0000000007
|
|
1 1 3 2 -3.2390870064 -0.0000000007
|
|
|
|
2 1 1 1 4.7267158385 0.0000000000
|
|
2 1 2 1 9.4534316770 0.0000000000
|
|
2 1 3 1 4.7267158385 0.0000000000
|
|
2 1 1 2 -3.2390870064 -0.0000000007
|
|
2 1 2 2 -6.4781740128 -0.0000000013
|
|
2 1 3 2 -3.2390870064 -0.0000000007
|
|
|
|
3 1 1 1 4.7267158385 0.0000000000
|
|
3 1 2 1 4.7267158385 0.0000000000
|
|
3 1 3 1 9.4534316770 0.0000000000
|
|
3 1 1 2 -3.2390870064 -0.0000000007
|
|
3 1 2 2 -3.2390870064 -0.0000000007
|
|
3 1 3 2 -6.4781740128 -0.0000000013
|
|
|
|
1 2 1 1 -3.6634861091 -0.0000000007
|
|
1 2 2 1 -3.2390870064 -0.0000000007
|
|
1 2 3 1 -3.2390870064 -0.0000000007
|
|
1 2 1 2 12.4747485651 -0.0000000001
|
|
1 2 2 2 4.7267158385 0.0000000000
|
|
1 2 3 2 4.7267158385 0.0000000000
|
|
|
|
2 2 1 1 -3.2390870064 -0.0000000007
|
|
2 2 2 1 -6.4781740128 -0.0000000013
|
|
2 2 3 1 -3.2390870064 -0.0000000007
|
|
2 2 1 2 4.7267158385 0.0000000000
|
|
2 2 2 2 9.4534316770 0.0000000000
|
|
2 2 3 2 4.7267158385 0.0000000000
|
|
|
|
3 2 1 1 -3.2390870064 -0.0000000007
|
|
3 2 2 1 -3.2390870064 -0.0000000007
|
|
3 2 3 1 -6.4781740128 -0.0000000013
|
|
3 2 1 2 4.7267158385 0.0000000000
|
|
3 2 2 2 4.7267158385 0.0000000000
|
|
3 2 3 2 9.4534316770 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.4879816652 -0.0000000000
|
|
1 1 2 1 -0.0672352758 0.0000000000
|
|
1 1 3 1 -0.0672352758 0.0000000000
|
|
1 1 1 2 -0.2256887776 -0.0000000000
|
|
1 1 2 2 -0.0626370303 -0.0000000000
|
|
1 1 3 2 -0.0626370303 -0.0000000000
|
|
|
|
2 1 1 1 -0.0672352758 0.0000000000
|
|
2 1 2 1 0.4879816652 -0.0000000000
|
|
2 1 3 1 0.0672352758 -0.0000000000
|
|
2 1 1 2 -0.0626370303 -0.0000000000
|
|
2 1 2 2 -0.2256887776 -0.0000000000
|
|
2 1 3 2 0.0626370303 0.0000000000
|
|
|
|
3 1 1 1 -0.0672352758 0.0000000000
|
|
3 1 2 1 0.0672352758 -0.0000000000
|
|
3 1 3 1 0.4879816652 -0.0000000000
|
|
3 1 1 2 -0.0626370303 -0.0000000000
|
|
3 1 2 2 0.0626370303 0.0000000000
|
|
3 1 3 2 -0.2256887776 -0.0000000000
|
|
|
|
1 2 1 1 -0.2256887776 -0.0000000000
|
|
1 2 2 1 -0.0626370303 -0.0000000000
|
|
1 2 3 1 -0.0626370303 -0.0000000000
|
|
1 2 1 2 0.4879816652 -0.0000000000
|
|
1 2 2 2 -0.0672352758 0.0000000000
|
|
1 2 3 2 -0.0672352758 0.0000000000
|
|
|
|
2 2 1 1 -0.0626370303 -0.0000000000
|
|
2 2 2 1 -0.2256887776 -0.0000000000
|
|
2 2 3 1 0.0626370303 0.0000000000
|
|
2 2 1 2 -0.0672352758 0.0000000000
|
|
2 2 2 2 0.4879816652 -0.0000000000
|
|
2 2 3 2 0.0672352758 -0.0000000000
|
|
|
|
3 2 1 1 -0.0626370303 -0.0000000000
|
|
3 2 2 1 0.0626370303 0.0000000000
|
|
3 2 3 1 -0.2256887776 -0.0000000000
|
|
3 2 1 2 -0.0672352758 0.0000000000
|
|
3 2 2 2 0.0672352758 -0.0000000000
|
|
3 2 3 2 0.4879816652 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.459281E-03 2.459281E-03 4.882938E-03 5.690830E-03 5.690830E-03
|
|
5.745920E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.397497E+02 5.397497E+02 1.071681E+03 1.248993E+03 1.248993E+03
|
|
- 1.261084E+03
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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= 0.5000 0.5000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 1.99384
|
|
|
|
--- 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/6c.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
|
|
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
|
|
- 6.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.92590353
|
|
--- l ekb(1:nproj) -->
|
|
0 4.921466
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 1 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 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: 5, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 108.32313746486 -1.645E+02 2.504E+00 2.002E+05
|
|
ETOT 2 45.007468096002 -6.332E+01 1.948E+00 5.375E+04
|
|
ETOT 3 13.261169368018 -3.175E+01 2.905E-01 1.420E+03
|
|
ETOT 4 12.217575942911 -1.044E+00 1.208E-02 4.744E+00
|
|
ETOT 5 12.215485199775 -2.091E-03 1.253E-04 1.606E-02
|
|
ETOT 6 12.215472607019 -1.259E-05 3.740E-06 2.759E-04
|
|
ETOT 7 12.215472472869 -1.342E-07 1.721E-07 1.277E-06
|
|
ETOT 8 12.215472471870 -9.986E-10 1.091E-08 2.751E-09
|
|
ETOT 9 12.215472471868 -2.217E-12 5.614E-10 6.957E-11
|
|
|
|
At SCF step 9 vres2 = 6.96E-11 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.169E-13; max= 56.140E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.05606181E+02 eigvalue= -1.54426522E+01 local= -1.57716326E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.21737706E+02 Hartree= 4.73027596E+01 xc= -9.49945848E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.36584959E+01 enl0= 7.67143495E+01 enl1= -2.99508992E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.60623349E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 6.13536564E+01 fr.nonlo= 1.67523883E+02 Ewald= 4.51637117E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.07902252E+01 frxc 2 = 9.58779568E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1221547247E+02 Ha. Also 2DEtotal= 0.332399910463E+03 eV
|
|
(2DErelax= -2.6062334882E+02 Ha. 2DEnonrelax= 2.7283882129E+02 Ha)
|
|
( non-var. 2DEtotal : 1.2215472269E+01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
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 1 12.2154722387 0.0000000000
|
|
1 1 2 1 7.5450960364 0.0000000000
|
|
1 1 3 1 4.6703762023 0.0000000000
|
|
1 1 1 2 -0.0000000000 0.0000000000
|
|
1 1 2 2 -1.5979745981 0.0000000027
|
|
1 1 3 2 -1.5979745981 0.0000000027
|
|
|
|
2 1 1 1 7.5450960364 0.0000000000
|
|
2 1 2 1 12.2154722387 0.0000000000
|
|
2 1 3 1 4.6703762023 0.0000000000
|
|
2 1 1 2 -1.5979745981 0.0000000027
|
|
2 1 2 2 -0.0000000000 0.0000000000
|
|
2 1 3 2 -1.5979745981 0.0000000027
|
|
|
|
3 1 1 1 4.6703762023 0.0000000000
|
|
3 1 2 1 4.6703762023 0.0000000000
|
|
3 1 3 1 9.3407524046 0.0000000000
|
|
3 1 1 2 -1.5979745981 0.0000000027
|
|
3 1 2 2 -1.5979745981 0.0000000027
|
|
3 1 3 2 -3.1959491962 0.0000000053
|
|
|
|
1 2 1 1 -0.0000000000 -0.0000000000
|
|
1 2 2 1 -1.5979745981 0.0000000027
|
|
1 2 3 1 -1.5979745981 0.0000000027
|
|
1 2 1 2 12.2154722387 0.0000000000
|
|
1 2 2 2 7.5450960364 0.0000000000
|
|
1 2 3 2 4.6703762023 0.0000000000
|
|
|
|
2 2 1 1 -1.5979745981 0.0000000027
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -1.5979745981 0.0000000027
|
|
2 2 1 2 7.5450960364 0.0000000000
|
|
2 2 2 2 12.2154722387 0.0000000000
|
|
2 2 3 2 4.6703762023 0.0000000000
|
|
|
|
3 2 1 1 -1.5979745981 0.0000000027
|
|
3 2 2 1 -1.5979745981 0.0000000027
|
|
3 2 3 1 -3.1959491962 0.0000000053
|
|
3 2 1 2 4.6703762023 0.0000000000
|
|
3 2 2 2 4.6703762023 0.0000000000
|
|
3 2 3 2 9.3407524046 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.4157313432 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0000000000 0.0000000000
|
|
1 1 2 2 -0.1422429580 0.0000000002
|
|
1 1 3 2 0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.4157313432 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.1422429580 0.0000000002
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.6716231785 0.0000000000
|
|
3 1 1 2 0.0000000000 -0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -0.0000000000 -0.0000000000
|
|
1 2 2 1 -0.1422429580 0.0000000002
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.4157313432 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.1422429580 0.0000000002
|
|
2 2 2 1 0.0000000000 -0.0000000000
|
|
2 2 3 1 -0.0000000000 -0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 0.4157313432 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -0.0000000000 -0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.6716231785 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.534271E-03 3.534271E-03 5.048211E-03 5.048211E-03 5.538513E-03
|
|
5.538513E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 7.756828E+02 7.756828E+02 1.107954E+03 1.107954E+03 1.215563E+03
|
|
- 1.215563E+03
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 29, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
|
|
cutoff_energies: {ecut: 20.0, 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: 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 3.3517340 3.3517340 G(1)= -0.1491765 0.1491765 0.1491765
|
|
R(2)= 3.3517340 0.0000000 3.3517340 G(2)= 0.1491765 -0.1491765 0.1491765
|
|
R(3)= 3.3517340 3.3517340 0.0000000 G(3)= 0.1491765 0.1491765 -0.1491765
|
|
Unit cell volume ucvol= 7.5307571E+01 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)= 20.000 => boxcut(ratio)= 2.09587
|
|
|
|
--- 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/6c.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
|
|
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
|
|
- 6.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.92590353
|
|
--- l ekb(1:nproj) -->
|
|
0 4.921466
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t50o_DS6_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
6.60E-17 6.87E-18 5.90E-17 6.73E-17 5.05E-17 1.36E-17 3.45E-17 1.60E-17
|
|
3.06E-17 1.22E-06 2.41E-06 4.66E-16
|
|
-3.2299E-01 4.7040E-01 4.7040E-01 4.7040E-01 6.7714E-01 6.7714E-01
|
|
6.7714E-01 9.8070E-01 1.1757E+00 1.4604E+00 1.4604E+00 1.4836E+00
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.3517340, 3.3517340, ]
|
|
- [ 3.3517340, 0.0000000, 3.3517340, ]
|
|
- [ 3.3517340, 3.3517340, 0.0000000, ]
|
|
lattice_lengths: [ 4.74007, 4.74007, 4.74007, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.5307571E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.847E-17, diffor: 0.000E+00, }
|
|
etotal : -1.20569772E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.70396646E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
|
|
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 4.75351237
|
|
2 2.00000 4.75351237
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.935E-18; max= 98.468E-18
|
|
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 0.88683062764281 0.88683062764281 0.88683062764281
|
|
length scales= 6.703468050000 6.703468050000 6.703468050000 bohr
|
|
= 3.547322510571 3.547322510571 3.547322510571 angstroms
|
|
prteigrs : about to open file t50o_DS6_EIG
|
|
Eigenvalues (hartree) for nkpt= 29 k points:
|
|
kpt# 1, nband= 12, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.32299 0.47040 0.47040 0.47040 0.67714 0.67714 0.67714 0.98070
|
|
1.17575 1.46041 1.46042 1.48356
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.7034680500E+00 6.7034680500E+00 6.7034680500E+00 Bohr
|
|
amu 1.20110000E+01
|
|
diemac 6.00000000E+00
|
|
ecut 2.00000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -1.2056977179E+01
|
|
etotal3 9.3068450426E+00
|
|
etotal4 9.4534316988E+00
|
|
etotal5 1.2215472472E+01
|
|
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
|
|
fcart4 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
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 0
|
|
getden4 0
|
|
getden5 0
|
|
getden6 1
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 0
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 7
|
|
iscf6 -2
|
|
istwfk1 1 0 1 0 0 0 1 0
|
|
istwfk2 1 0 1 0 0 0 1 0
|
|
istwfk3 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk4 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk5 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
istwfk6 1 0 0 0 1 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
1 0 0 0 0 0 0 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
jdtset 1 2 3 4 5 6
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
kpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
5.00000000E-01 1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
-2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 2.50000000E-01 1.25000000E-01
|
|
5.00000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 1.25000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 1
|
|
kptrlatt1 4 0 0 0 4 0 0 0 4
|
|
kptrlatt2 4 0 0 0 4 0 0 0 4
|
|
kptrlatt3 4 0 0 0 4 0 0 0 4
|
|
kptrlatt4 4 0 0 0 4 0 0 0 4
|
|
kptrlatt5 4 0 0 0 4 0 0 0 4
|
|
kptrlatt6 8 0 0 0 8 0 0 0 8
|
|
kptrlen1 1.89602709E+01
|
|
kptrlen2 1.89602709E+01
|
|
kptrlen3 1.89602709E+01
|
|
kptrlen4 1.89602709E+01
|
|
kptrlen5 1.89602709E+01
|
|
kptrlen6 3.79205417E+01
|
|
P mkmem1 8
|
|
P mkmem2 8
|
|
P mkmem3 64
|
|
P mkmem4 64
|
|
P mkmem5 64
|
|
P mkmem6 29
|
|
P mkqmem1 8
|
|
P mkqmem2 8
|
|
P mkqmem3 64
|
|
P mkqmem4 64
|
|
P mkqmem5 64
|
|
P mkqmem6 29
|
|
P mk1mem1 8
|
|
P mk1mem2 8
|
|
P mk1mem3 64
|
|
P mk1mem4 64
|
|
P mk1mem5 64
|
|
P mk1mem6 29
|
|
natom 2
|
|
nband1 8
|
|
nband2 12
|
|
nband3 8
|
|
nband4 8
|
|
nband5 8
|
|
nband6 12
|
|
nbdbuf1 0
|
|
nbdbuf2 4
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
nbdbuf6 4
|
|
ndtset 6
|
|
ngfft 20 20 20
|
|
nkpt1 8
|
|
nkpt2 8
|
|
nkpt3 64
|
|
nkpt4 64
|
|
nkpt5 64
|
|
nkpt6 29
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 0
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 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
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 0
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 0
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt5 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt6 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 1
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 227
|
|
strten1 1.0272628747E-04 1.0272628747E-04 1.0272628747E-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
|
|
strten4 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
|
|
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
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-10
|
|
tolvrs4 1.00000000E-10
|
|
tolvrs5 1.00000000E-10
|
|
tolvrs6 0.00000000E+00
|
|
tolwfr1 1.00000000E-20
|
|
tolwfr2 1.00000000E-16
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-16
|
|
typat 1 1
|
|
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk4 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk5 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
wtk6 0.00195 0.01563 0.01563 0.01563 0.00781 0.01172
|
|
0.04688 0.04688 0.04688 0.04688 0.04688 0.02344
|
|
0.01172 0.04688 0.04688 0.04688 0.02344 0.01172
|
|
0.04688 0.02344 0.00586 0.04688 0.09375 0.04688
|
|
0.04688 0.09375 0.04688 0.02344 0.01172
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.8683062764E-01 8.8683062764E-01 8.8683062764E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6758670125E+00 1.6758670125E+00 1.6758670125E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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,
|
|
- 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= 14.0 wall= 14.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 6 WARNINGs and 8 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 14.0 wall= 14.0
|