mirror of https://github.com/abinit/abinit.git
1666 lines
91 KiB
Plaintext
1666 lines
91 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 19h13 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t46/t46.abi
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- output file -> t46.abo
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- root for input files -> t46i
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- root for output files -> t46o
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DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 67 nfft = 1728 nkpt = 10
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================================================================================
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P This job should need less than 1.145 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 128
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- mkqmem = 128 mk1mem = 128 mpw = 67
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nfft = 1728 nkpt = 128
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================================================================================
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P This job should need less than 2.736 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 128
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- mkqmem = 128 mk1mem = 128 mpw = 67
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nfft = 1728 nkpt = 128
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================================================================================
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P This job should need less than 2.749 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 128
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- mkqmem = 128 mk1mem = 128 mpw = 67
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nfft = 1728 nkpt = 128
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================================================================================
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P This job should need less than 2.749 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.525 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
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amu 2.80855000E+01
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dfpt_sciss1 0.00000000E+00 Hartree
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dfpt_sciss2 0.00000000E+00 Hartree
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dfpt_sciss3 0.00000000E+00 Hartree
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dfpt_sciss4 1.83746627E-02 Hartree
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diemac 1.20000000E+01
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ecut 3.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 2
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getddk4 2
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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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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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iscf1 7
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iscf2 -3
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iscf3 7
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iscf4 7
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jdtset 1 2 3 4
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kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-3.75000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -1.25000000E-01 0.00000000E+00
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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-1.25000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -1.25000000E-01 0.00000000E+00
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-2.50000000E-01 -1.25000000E-01 2.50000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 -3.75000000E-01 0.00000000E+00
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-2.50000000E-01 -3.75000000E-01 2.50000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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-1.25000000E-01 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -1.25000000E-01 0.00000000E+00
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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5.00000000E-01 -1.25000000E-01 2.50000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-2.50000000E-01 -1.25000000E-01 5.00000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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-2.50000000E-01 2.50000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 2.50000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-2.50000000E-01 3.75000000E-01 2.50000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 3.75000000E-01
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-1.25000000E-01 5.00000000E-01 5.00000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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5.00000000E-01 -3.75000000E-01 2.50000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-2.50000000E-01 -3.75000000E-01 5.00000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -1.25000000E-01 0.00000000E+00
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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-1.25000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -1.25000000E-01 0.00000000E+00
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-2.50000000E-01 -1.25000000E-01 2.50000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 -3.75000000E-01 0.00000000E+00
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-2.50000000E-01 -3.75000000E-01 2.50000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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-1.25000000E-01 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -1.25000000E-01 0.00000000E+00
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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5.00000000E-01 -1.25000000E-01 2.50000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-2.50000000E-01 -1.25000000E-01 5.00000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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-2.50000000E-01 2.50000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 2.50000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-2.50000000E-01 3.75000000E-01 2.50000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 3.75000000E-01
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-1.25000000E-01 5.00000000E-01 5.00000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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5.00000000E-01 -3.75000000E-01 2.50000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-2.50000000E-01 -3.75000000E-01 5.00000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -1.25000000E-01 0.00000000E+00
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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-1.25000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -1.25000000E-01 0.00000000E+00
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-2.50000000E-01 -1.25000000E-01 2.50000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 -3.75000000E-01 0.00000000E+00
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-2.50000000E-01 -3.75000000E-01 2.50000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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-1.25000000E-01 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -1.25000000E-01 0.00000000E+00
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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5.00000000E-01 -1.25000000E-01 2.50000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-2.50000000E-01 -1.25000000E-01 5.00000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 2.50000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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|
-2.50000000E-01 3.75000000E-01 2.50000000E-01
|
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
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-3.75000000E-01 5.00000000E-01 2.50000000E-01
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|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
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-1.25000000E-01 5.00000000E-01 5.00000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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5.00000000E-01 -3.75000000E-01 2.50000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-2.50000000E-01 -3.75000000E-01 5.00000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 2
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kptopt3 2
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kptopt4 2
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kptrlatt 4 -4 4 -4 4 4 -4 -4 4
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kptrlen 4.07200000E+01
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P mkmem1 10
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P mkmem2 128
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P mkmem3 128
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P mkmem4 128
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P mkqmem1 10
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P mkqmem2 128
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P mkqmem3 128
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P mkqmem4 128
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P mk1mem1 10
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P mk1mem2 128
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P mk1mem3 128
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P mk1mem4 128
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natom 2
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nband1 4
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nband2 4
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nband3 4
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nband4 4
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ndtset 4
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ngfft 12 12 12
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nkpt1 10
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nkpt2 128
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nkpt3 128
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nkpt4 128
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nstep 15
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 1
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optdriver3 1
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optdriver4 1
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prtpot1 0
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prtpot2 1
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prtpot3 1
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prtpot4 1
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rfdir1 1 1 1
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rfdir2 1 0 0
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rfdir3 1 1 1
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rfdir4 1 1 1
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rfelfd1 0
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rfelfd2 2
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rfelfd3 3
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rfelfd4 3
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 227
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 3.00000000E-22
|
|
typat 1 1
|
|
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
wtk4 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.063 65.047
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7986058500803 -8.799E+00 7.953E-04 9.331E-01
|
|
ETOT 2 -8.8021367106212 -3.531E-03 7.555E-10 2.409E-02
|
|
ETOT 3 -8.8021914178585 -5.471E-05 1.715E-07 4.785E-04
|
|
ETOT 4 -8.8021920605020 -6.426E-07 3.090E-09 2.674E-06
|
|
ETOT 5 -8.8021920654602 -4.958E-09 2.969E-11 8.645E-10
|
|
ETOT 6 -8.8021920654616 -1.450E-12 2.275E-15 4.208E-12
|
|
ETOT 7 -8.8021920654617 -6.040E-14 4.161E-17 1.335E-14
|
|
ETOT 8 -8.8021920654617 7.105E-15 1.699E-19 4.727E-18
|
|
ETOT 9 -8.8021920654617 -2.665E-14 2.514E-22 3.857E-20
|
|
|
|
At SCF step 9 max residual= 2.51E-22 < tolwfr= 3.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.0900000, 5.0900000, ]
|
|
- [ 5.0900000, 0.0000000, 5.0900000, ]
|
|
- [ 5.0900000, 5.0900000, 0.0000000, ]
|
|
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6374446E+02
|
|
convergence: {deltae: -2.665E-14, res2: 3.857E-20, residm: 2.514E-22, diffor: null, }
|
|
etotal : -8.80219207E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.14759861E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.12700657E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.12700657E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.12700657E-04, ]
|
|
pressure_GPa: -9.2000E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77350460
|
|
2 2.00000 1.77350460
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 84.193E-24; max= 25.140E-23
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.34675599586155 1.34675599586155 1.34675599586155
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
|
|
= 5.387023983446 5.387023983446 5.387023983446 angstroms
|
|
prteigrs : about to open file t46o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.21476 Average Vxc (hartree)= -0.35647
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.18622 0.10837 0.17471 0.17935
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.93039046568638E+00
|
|
hartree : 5.12469162221308E-01
|
|
xc : -3.53850304892013E+00
|
|
Ewald energy : -8.46648022654903E+00
|
|
psp_core : 8.69853998687012E-02
|
|
local_psp : -2.40820419244253E+00
|
|
non_local_psp : 2.08115037467359E+00
|
|
total_energy : -8.80219206546171E+00
|
|
total_energy_eV : -2.39519827102725E+02
|
|
band_energy : 3.05913827875414E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.12700657E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.12700657E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.12700657E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.2000E+00 GPa]
|
|
- sigma(1 1)= 9.19996942E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.19996942E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.19996942E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: -3, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -8.6313348479384 -8.631E+00 3.810E-02 0.000E+00
|
|
ETOT 2 -8.6343679030556 -3.033E-03 9.266E-06 0.000E+00
|
|
ETOT 3 -8.6343694239034 -1.521E-06 1.576E-08 0.000E+00
|
|
ETOT 4 -8.6343694251989 -1.295E-09 3.014E-11 0.000E+00
|
|
ETOT 5 -8.6343694252010 -2.144E-12 7.518E-14 0.000E+00
|
|
ETOT 6 -8.6343694252010 3.375E-14 1.554E-16 0.000E+00
|
|
ETOT 7 -8.6343694252010 1.954E-14 4.025E-19 0.000E+00
|
|
ETOT 8 -8.6343694252010 -3.553E-15 8.325E-22 0.000E+00
|
|
ETOT 9 -8.6343694252010 -1.776E-15 2.999E-22 0.000E+00
|
|
|
|
At SCF step 9 max residual= 3.00E-22 < tolwfr= 3.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.458E-23; max= 29.995E-23
|
|
dfpt_looppert : ek2= 1.8285440123E+01
|
|
f-sum rule ratio= 1.0057750253E+00
|
|
prteigrs : about to open file t46t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.00781, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.04393 -0.17536 0.19706 0.30125
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.67947425E+01 eigvalue= -7.16594785E+00 local= -2.32914038E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.83910390E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.22969785E+01 enl1= 1.12230015E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.63436943E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.8634369425E+01 Ha. Also 2DEtotal= -0.234953140818E+03 eV
|
|
( non-var. 2DEtotal : -8.6343694252E+00 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 0.0000000000 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 1.9057392831 0.0000000000
|
|
2 3 1.9057392831 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 1.9057392831 0.0000000000
|
|
3 3 1.9057392831 0.0000000000
|
|
|
|
WARNING : Localization tensor calculation (this does not apply to other properties).
|
|
Not all d/dk perturbations were computed. So the localization tensor in reciprocal space is incomplete,
|
|
and transformation to cartesian coordinates may be wrong. Check input variable rfdir.
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t46o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -263.00729521572 -2.630E+02 2.464E+00 8.921E+02
|
|
ETOT 2 -270.99612529020 -7.989E+00 5.001E-03 4.833E+00
|
|
ETOT 3 -271.04517602176 -4.905E-02 3.968E-05 1.804E-01
|
|
ETOT 4 -271.04631146602 -1.135E-03 8.870E-07 7.117E-03
|
|
ETOT 5 -271.04636053008 -4.906E-05 3.649E-08 3.772E-04
|
|
ETOT 6 -271.04636324431 -2.714E-06 1.848E-09 5.503E-07
|
|
ETOT 7 -271.04636324652 -2.214E-09 1.760E-12 2.031E-09
|
|
ETOT 8 -271.04636324653 -1.012E-11 8.533E-15 3.399E-11
|
|
ETOT 9 -271.04636324653 1.478E-12 2.132E-16 4.012E-13
|
|
ETOT 10 -271.04636324653 -1.876E-12 1.424E-18 5.988E-15
|
|
ETOT 11 -271.04636324653 9.663E-13 1.384E-20 2.850E-17
|
|
ETOT 12 -271.04636324653 2.274E-13 2.914E-22 1.453E-19
|
|
|
|
At SCF step 12 max residual= 2.91E-22 < tolwfr= 3.00E-22 =>converged.
|
|
-open ddk wf file :t46o_DS2_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 79.479E-24; max= 29.142E-23
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.85187547E+02 eigvalue= -2.97271253E+02 local= -9.35064633E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -5.42092726E+02 Hartree= 2.83592197E+01 xc= -1.61747609E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.06010243E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.71046363E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2710463632E+03 Ha. Also 2DEtotal= -0.737554663416E+04 eV
|
|
( non-var. 2DEtotal : -2.7104636325E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -0.046241 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 -0.000000 0.000000
|
|
2 2 -0.046241 0.000000
|
|
2 3 -0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 -0.000000 0.000000
|
|
3 3 -0.046241 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
1 2 0.000000E+00 0.000000E+00 0.000000E+00
|
|
1 3 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 2 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 3 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -25.2780129882 0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -25.2780129882 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -25.2780129882 0.0000000000
|
|
|
|
1 2 1 4 -25.2780129882 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -25.2780129882 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -25.2780129882 0.0000000000
|
|
|
|
1 4 1 1 -25.2780129882 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -25.2780129882 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -271.0463632465 0.0000000000
|
|
1 4 2 4 90.3487877488 0.0000000000
|
|
1 4 3 4 90.3487877488 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -25.2780129882 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -25.2780129882 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 90.3487877488 0.0000000000
|
|
2 4 2 4 -271.0463632465 0.0000000000
|
|
2 4 3 4 90.3487877488 0.0000000000
|
|
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 2 1 -0.0000000000 0.0000000000
|
|
3 4 3 1 -25.2780129882 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 2 2 -0.0000000000 0.0000000000
|
|
3 4 3 2 -25.2780129882 0.0000000000
|
|
3 4 1 4 90.3487877488 0.0000000000
|
|
3 4 2 4 90.3487877488 0.0000000000
|
|
3 4 3 4 -271.0463632465 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 12.3001620217 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 12.3001620217 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 12.3001620217 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 0.0000000000 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 0.0000000000 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
2 1 2 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
2 2 2 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
3 1 3 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 0.0000000000 0.0000000000
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 67, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
|
|
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
|
|
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
|
|
Unit cell volume ucvol= 2.6374446E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t46o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 3.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -235.54059714763 -2.355E+02 1.858E+00 7.587E+02
|
|
ETOT 2 -242.17678275418 -6.636E+00 3.899E-03 3.226E+00
|
|
ETOT 3 -242.20788515583 -3.110E-02 2.569E-05 1.450E-01
|
|
ETOT 4 -242.20873681513 -8.517E-04 8.572E-07 4.809E-03
|
|
ETOT 5 -242.20876651259 -2.970E-05 2.126E-08 2.431E-04
|
|
ETOT 6 -242.20876823177 -1.719E-06 1.200E-09 3.545E-07
|
|
ETOT 7 -242.20876823307 -1.302E-09 1.033E-12 1.283E-09
|
|
ETOT 8 -242.20876823308 -6.224E-12 4.962E-15 2.114E-11
|
|
ETOT 9 -242.20876823308 2.842E-14 1.263E-16 3.766E-13
|
|
ETOT 10 -242.20876823308 1.052E-12 1.233E-18 2.599E-15
|
|
ETOT 11 -242.20876823308 -1.648E-12 1.005E-20 1.323E-17
|
|
ETOT 12 -242.20876823308 -8.527E-14 2.996E-22 4.869E-20
|
|
|
|
At SCF step 12 max residual= 3.00E-22 < tolwfr= 3.00E-22 =>converged.
|
|
-open ddk wf file :t46o_DS2_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.432E-23; max= 29.958E-23
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.76127684E+02 eigvalue= -2.07294391E+02 local= -7.32521612E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.84417536E+02 Hartree= 2.38845635E+01 xc= -1.34951398E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.95507664E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.42208768E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2422087682E+03 Ha. Also 2DEtotal= -0.659083576665E+04 eV
|
|
( non-var. 2DEtotal : -2.4220876823E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 0.607786 0.000000
|
|
1 2 -0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 -0.000000 0.000000
|
|
2 2 0.607786 0.000000
|
|
2 3 -0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 0.000000 0.000000
|
|
3 3 0.607786 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 -2.220446E-16 1.744948E-16 -3.519345E-16
|
|
1 2 5.075617E-16 2.220446E-16 3.460446E-16
|
|
1 3 -5.075617E-16 -1.744948E-16 -4.440892E-16
|
|
2 1 2.220446E-16 -1.744948E-16 3.519345E-16
|
|
2 2 -5.075617E-16 -2.220446E-16 -3.460446E-16
|
|
2 3 5.075617E-16 1.744948E-16 4.440892E-16
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -23.2233245890 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -23.2233245890 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 -23.2233245890 0.0000000000
|
|
|
|
1 2 1 4 -23.2233245890 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -23.2233245890 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -23.2233245890 0.0000000000
|
|
|
|
1 4 1 1 -23.2233245890 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 -0.0000000000 0.0000000000
|
|
1 4 1 2 -23.2233245890 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 -0.0000000000 0.0000000000
|
|
1 4 1 4 -242.2087682331 0.0000000000
|
|
1 4 2 4 80.7362560777 0.0000000000
|
|
1 4 3 4 80.7362560777 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -23.2233245890 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -23.2233245890 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 80.7362560777 0.0000000000
|
|
2 4 2 4 -242.2087682331 0.0000000000
|
|
2 4 3 4 80.7362560777 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -23.2233245890 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -23.2233245890 0.0000000000
|
|
3 4 1 4 80.7362560777 0.0000000000
|
|
3 4 2 4 80.7362560777 0.0000000000
|
|
3 4 3 4 -242.2087682331 0.0000000000
|
|
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 11.0978972428 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 11.0978972428 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 11.0978972428 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 -0.0000000000 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
1 2 1 4 0.0000000000 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
2 1 2 4 0.0000000000 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
3 2 3 4 0.0000000000 0.0000000000
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
dfpt_sciss1 0.00000000E+00 Hartree
|
|
dfpt_sciss2 0.00000000E+00 Hartree
|
|
dfpt_sciss3 0.00000000E+00 Hartree
|
|
dfpt_sciss4 1.83746627E-02 Hartree
|
|
diemac 1.20000000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -8.8021920655E+00
|
|
etotal2 -8.6343694252E+00
|
|
etotal3 -2.7104636325E+02
|
|
etotal4 -2.4220876823E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 2
|
|
getddk4 2
|
|
getden1 0
|
|
getden2 1
|
|
getden3 0
|
|
getden4 0
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
iscf1 7
|
|
iscf2 -3
|
|
iscf3 7
|
|
iscf4 7
|
|
jdtset 1 2 3 4
|
|
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 2.50000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
-1.25000000E-01 5.00000000E-01 5.00000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
kpt3 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 2.50000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
-1.25000000E-01 5.00000000E-01 5.00000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
kpt4 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 2.50000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
-1.25000000E-01 5.00000000E-01 5.00000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
5.00000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlen 4.07200000E+01
|
|
P mkmem1 10
|
|
P mkmem2 128
|
|
P mkmem3 128
|
|
P mkmem4 128
|
|
P mkqmem1 10
|
|
P mkqmem2 128
|
|
P mkqmem3 128
|
|
P mkqmem4 128
|
|
P mk1mem1 10
|
|
P mk1mem2 128
|
|
P mk1mem3 128
|
|
P mk1mem4 128
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
ndtset 4
|
|
ngfft 12 12 12
|
|
nkpt1 10
|
|
nkpt2 128
|
|
nkpt3 128
|
|
nkpt4 128
|
|
nstep 15
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
rfdir1 1 1 1
|
|
rfdir2 1 0 0
|
|
rfdir3 1 1 1
|
|
rfdir4 1 1 1
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 3
|
|
rfelfd4 3
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
strten1 3.1270065736E-04 3.1270065736E-04 3.1270065736E-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
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 3.00000000E-22
|
|
typat 1 1
|
|
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
wtk4 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 4.0 wall= 4.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 12 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 4.0 wall= 4.0
|