mirror of https://github.com/abinit/abinit.git
2371 lines
123 KiB
Plaintext
2371 lines
123 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 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t07/t07.abi
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- output file -> t07.abo
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- root for input files -> t07i
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- root for output files -> t07o
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 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 = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 74 nfft = 1728 nkpt = 2
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================================================================================
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P This job should need less than 1.113 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.011 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 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 = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 74 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.081 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 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 = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 74 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.081 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 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 = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 74
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.539 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 198 blocks of mpw integer numbers, for 0.056 Mbytes.
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P 832 blocks of mpw real(dp) numbers, for 0.470 Mbytes.
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P 28 blocks of nfft real(dp) numbers, for 0.369 Mbytes.
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P Additional integer numbers, for 0.002 Mbytes.
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P Additional real(dp) numbers, for 0.405 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.532 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.539 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.147 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 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
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amu 6.97200000E+01 7.49216000E+01
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asr 0
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chneut 0
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diemac 1.00000000E+01
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ecut 3.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 0
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getwfk1 0
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getwfk2 1
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getwfk3 2
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getwfk4 2
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getwfq1 0
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getwfq2 0
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getwfq3 0
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getwfq4 3
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 7
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ixc 3
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jdtset 1 2 3 4
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kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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kpt2 2.50000000E-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 2.50000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-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 -2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 -5.00000000E-01
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0.00000000E+00 -5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 0.00000000E+00
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-5.00000000E-01 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kpt3 2.50000000E-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 2.50000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-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 -2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 -5.00000000E-01
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0.00000000E+00 -5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 0.00000000E+00
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-5.00000000E-01 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kpt4 2.50000000E-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 2.50000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-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 -2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 -5.00000000E-01
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0.00000000E+00 -5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -5.00000000E-01
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-2.50000000E-01 -5.00000000E-01 0.00000000E+00
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-5.00000000E-01 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt 0
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P mkmem1 2
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P mkmem2 32
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P mkmem3 32
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P mkmem4 32
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P mkqmem1 2
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P mkqmem2 32
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P mkqmem3 32
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P mkqmem4 32
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P mk1mem1 2
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P mk1mem2 32
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P mk1mem3 32
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P mk1mem4 32
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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 2
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nkpt2 32
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nkpt3 32
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nkpt4 32
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nqpt1 0
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nqpt2 0
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nqpt3 1
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nqpt4 1
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nsym 24
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 0
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optdriver3 0
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optdriver4 1
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prtpot1 0
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prtpot2 0
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prtpot3 0
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prtpot4 1
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prtvol1 0
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prtvol2 0
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prtvol3 0
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prtvol4 10
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 0.00000000E+00 5.00000000E-01 5.00000000E-01
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qpt4 0.00000000E+00 5.00000000E-01 5.00000000E-01
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rfphon1 0
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rfphon2 0
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rfphon3 0
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rfphon4 1
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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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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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tolwfr1 1.00000000E-22
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tolwfr2 1.00000000E-22
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tolwfr3 1.00000000E-22
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tolwfr4 2.00000000E-15
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typat 1 2
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wtk1 0.25000 0.75000
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wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000
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wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 31.00000 33.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
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R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
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R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
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Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05336
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
|
|
- 31.00000 3.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.4316000 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 1.4889000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 19.73612150
|
|
--- l ekb(1:nproj) -->
|
|
0 9.397339
|
|
1 -0.525725
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
|
|
- 33.00000 5.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 26.05495600
|
|
--- l ekb(1:nproj) -->
|
|
0 9.019459
|
|
1 -0.908274
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
3.66328620E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.4734605291314 -8.473E+00 1.174E-02 1.837E-01
|
|
ETOT 2 -8.4801452393147 -6.685E-03 1.815E-06 7.314E-03
|
|
ETOT 3 -8.4801670466011 -2.181E-05 3.421E-07 1.896E-04
|
|
ETOT 4 -8.4801676549737 -6.084E-07 6.563E-09 9.500E-06
|
|
ETOT 5 -8.4801676675388 -1.257E-08 1.770E-10 3.738E-07
|
|
ETOT 6 -8.4801676682733 -7.345E-10 7.203E-12 3.918E-09
|
|
ETOT 7 -8.4801676682855 -1.215E-11 2.184E-13 6.452E-11
|
|
ETOT 8 -8.4801676682856 -1.581E-13 1.430E-15 1.390E-12
|
|
ETOT 9 -8.4801676682856 -2.665E-14 9.698E-17 3.332E-15
|
|
ETOT 10 -8.4801676682856 2.132E-14 9.323E-19 1.418E-16
|
|
ETOT 11 -8.4801676682856 2.487E-14 6.809E-20 2.295E-18
|
|
ETOT 12 -8.4801676682857 -5.862E-14 8.009E-22 1.202E-20
|
|
ETOT 13 -8.4801676682856 2.132E-14 9.856E-23 3.168E-22
|
|
|
|
At SCF step 13 max residual= 9.86E-23 < tolwfr= 1.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.61808484E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.61808484E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.61808484E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 2.132E-14, res2: 3.168E-22, residm: 9.856E-23, diffor: null, }
|
|
etotal : -8.48016767E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.95185496E-03
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.61808484E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.61808484E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.61808484E-04, ]
|
|
pressure_GPa: -2.5355E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 1.01531340
|
|
2 2.00000 2.26907862
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.880E-24; max= 98.564E-24
|
|
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 1.40231960276350 1.40231960276350 1.40231960276350
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 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= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t07o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.00295 Average Vxc (hartree)= -0.32162
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
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 : 2.96179974874494E+00
|
|
hartree : 7.04070743153406E-01
|
|
xc : -2.37496084294507E+00
|
|
Ewald energy : -8.48789573682593E+00
|
|
psp_core : 1.23030629308494E+00
|
|
local_psp : -2.46709548009970E+00
|
|
non_local_psp : -4.63923933982187E-02
|
|
total_energy : -8.48016766828563E+00
|
|
total_energy_eV : -2.30757097618882E+02
|
|
band_energy : -1.24047096412551E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.61808484E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.61808484E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.61808484E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5355E+01 GPa]
|
|
- sigma(1 1)= 2.53552767E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.53552767E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.53552767E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t07o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t07o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
3.47E-23 4.07E-23 2.54E-23 1.70E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 2 ( -0.25000 -0.25000 -0.25000), residuals and eigenvalues=
|
|
3.47E-23 4.07E-23 2.54E-23 1.70E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
|
|
5.21E-23 4.09E-23 4.94E-23 7.94E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 4 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
|
|
4.91E-23 6.44E-23 1.58E-23 2.03E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 5 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
3.54E-23 9.16E-23 8.22E-23 3.87E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 6 ( 0.00000 0.00000 -0.25000), residuals and eigenvalues=
|
|
5.21E-23 4.09E-23 4.93E-23 7.94E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 7 ( 0.00000 -0.25000 0.00000), residuals and eigenvalues=
|
|
4.91E-23 6.44E-23 1.58E-23 2.03E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 8 ( -0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
3.54E-23 9.16E-23 8.22E-23 3.87E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 9 ( 0.50000 0.50000 0.25000), residuals and eigenvalues=
|
|
8.93E-23 6.79E-23 8.04E-23 6.89E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 10 ( 0.50000 0.25000 0.50000), residuals and eigenvalues=
|
|
6.91E-23 9.12E-23 4.80E-23 4.88E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 11 ( 0.25000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.56E-23 4.90E-23 1.18E-23 6.57E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 12 ( -0.50000 -0.50000 -0.25000), residuals and eigenvalues=
|
|
8.93E-23 6.79E-23 8.04E-23 6.89E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 13 ( -0.50000 -0.25000 -0.50000), residuals and eigenvalues=
|
|
6.91E-23 9.12E-23 4.80E-23 4.88E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 14 ( -0.25000 -0.50000 -0.50000), residuals and eigenvalues=
|
|
3.56E-23 4.90E-23 1.18E-23 6.57E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 15 ( 0.50000 0.25000 0.00000), residuals and eigenvalues=
|
|
4.39E-23 7.21E-23 4.24E-23 6.84E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 16 ( 0.25000 0.00000 0.50000), residuals and eigenvalues=
|
|
7.72E-23 7.20E-23 3.94E-23 2.85E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 17 ( 0.00000 0.50000 0.25000), residuals and eigenvalues=
|
|
8.07E-23 9.83E-23 6.43E-23 4.10E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 18 ( 0.00000 0.25000 0.50000), residuals and eigenvalues=
|
|
8.99E-23 7.96E-23 3.74E-23 6.68E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 19 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
5.19E-23 6.89E-23 4.64E-23 4.17E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 20 ( 0.50000 0.00000 0.25000), residuals and eigenvalues=
|
|
6.01E-23 9.38E-23 6.23E-23 2.85E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 21 ( -0.50000 -0.25000 0.00000), residuals and eigenvalues=
|
|
4.39E-23 7.21E-23 4.24E-23 6.84E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 22 ( -0.25000 0.00000 -0.50000), residuals and eigenvalues=
|
|
7.72E-23 7.20E-23 3.94E-23 2.85E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 23 ( 0.00000 -0.50000 -0.25000), residuals and eigenvalues=
|
|
8.07E-23 9.83E-23 6.43E-23 4.10E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 24 ( 0.00000 -0.25000 -0.50000), residuals and eigenvalues=
|
|
8.99E-23 7.96E-23 3.74E-23 6.68E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 25 ( -0.25000 -0.50000 0.00000), residuals and eigenvalues=
|
|
5.19E-23 6.89E-23 4.64E-23 4.17E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 26 ( -0.50000 0.00000 -0.25000), residuals and eigenvalues=
|
|
6.01E-23 9.38E-23 6.23E-23 2.85E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 27 ( 0.25000 0.25000 -0.25000), residuals and eigenvalues=
|
|
4.36E-23 6.62E-23 7.62E-23 4.02E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 28 ( 0.25000 -0.25000 0.25000), residuals and eigenvalues=
|
|
6.04E-23 7.37E-23 4.04E-23 2.50E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 29 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
3.62E-23 7.26E-23 3.06E-23 4.25E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 30 ( -0.25000 -0.25000 0.25000), residuals and eigenvalues=
|
|
4.36E-23 6.62E-23 7.62E-23 4.02E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 31 ( -0.25000 0.25000 -0.25000), residuals and eigenvalues=
|
|
6.04E-23 7.37E-23 4.04E-23 2.50E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 32 ( 0.25000 -0.25000 -0.25000), residuals and eigenvalues=
|
|
3.62E-23 7.26E-23 3.06E-23 4.25E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.830E-23, diffor: 0.000E+00, }
|
|
etotal : -8.48016767E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.95185496E-03
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.01531340
|
|
2 2.00000 2.26907862
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 55.095E-24; max= 98.302E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t07o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 2, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 8, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 10, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 12, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.5000 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 13, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.2500 -0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 14, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.5000 -0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 16, nband= 4, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 18, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 20, nband= 4, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 21, nband= 4, wtk= 1.00000, kpt= -0.5000 -0.2500 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 22, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 -0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.5000 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 24, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2500 -0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 25, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.5000 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 26, nband= 4, wtk= 1.00000, kpt= -0.5000 0.0000 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 28, nband= 4, wtk= 1.00000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 29, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 30, nband= 4, wtk= 1.00000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 31, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t07o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t07o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.75000 0.75000), residuals and eigenvalues=
|
|
3.55E-23 7.10E-23 2.83E-23 4.13E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 2 ( -0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
3.55E-23 7.10E-23 2.83E-23 4.13E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 3 ( 0.00000 0.50000 0.75000), residuals and eigenvalues=
|
|
7.84E-23 9.61E-23 6.31E-23 3.99E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 4 ( 0.00000 0.75000 0.50000), residuals and eigenvalues=
|
|
8.78E-23 7.58E-23 3.51E-23 6.68E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 5 ( 0.25000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.56E-23 4.90E-23 1.18E-23 6.57E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 6 ( 0.00000 0.50000 0.25000), residuals and eigenvalues=
|
|
7.84E-23 9.61E-23 6.31E-23 3.99E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 7 ( 0.00000 0.25000 0.50000), residuals and eigenvalues=
|
|
8.78E-23 7.58E-23 3.51E-23 6.68E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 8 ( -0.25000 0.50000 0.50000), residuals and eigenvalues=
|
|
3.56E-23 4.90E-23 1.18E-23 6.57E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 9 ( 0.50000 1.00000 0.75000), residuals and eigenvalues=
|
|
5.85E-23 9.17E-23 6.15E-23 2.74E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 10 ( 0.50000 0.75000 1.00000), residuals and eigenvalues=
|
|
4.28E-23 7.00E-23 4.08E-23 6.84E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 11 ( 0.25000 1.00000 1.00000), residuals and eigenvalues=
|
|
3.42E-23 9.08E-23 4.59E-23 7.06E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 12 ( -0.50000 0.00000 0.25000), residuals and eigenvalues=
|
|
5.85E-23 9.17E-23 6.15E-23 2.74E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 13 ( -0.50000 0.25000 0.00000), residuals and eigenvalues=
|
|
4.28E-23 7.00E-23 4.08E-23 6.84E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 14 ( -0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
3.42E-23 9.08E-23 4.59E-23 7.06E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 15 ( 0.50000 0.75000 0.50000), residuals and eigenvalues=
|
|
6.79E-23 8.83E-23 4.61E-23 4.79E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 16 ( 0.25000 0.50000 1.00000), residuals and eigenvalues=
|
|
5.06E-23 6.44E-23 4.06E-23 4.06E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 17 ( 0.00000 1.00000 0.75000), residuals and eigenvalues=
|
|
5.07E-23 3.99E-23 9.85E-23 2.59E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 18 ( 0.00000 0.75000 1.00000), residuals and eigenvalues=
|
|
4.66E-23 6.31E-23 1.84E-23 1.39E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 19 ( 0.25000 1.00000 0.50000), residuals and eigenvalues=
|
|
7.57E-23 6.58E-23 3.33E-23 2.74E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 20 ( 0.50000 0.50000 0.75000), residuals and eigenvalues=
|
|
8.53E-23 5.80E-23 7.36E-23 6.89E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 21 ( -0.50000 0.25000 0.50000), residuals and eigenvalues=
|
|
6.79E-23 8.83E-23 4.61E-23 4.79E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 22 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
5.06E-23 6.44E-23 4.06E-23 4.06E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 23 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
|
|
5.07E-23 3.99E-23 9.85E-23 2.59E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 24 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
|
|
4.66E-23 6.31E-23 1.84E-23 1.39E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 25 ( -0.25000 0.00000 0.50000), residuals and eigenvalues=
|
|
7.57E-23 6.58E-23 3.33E-23 2.74E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 26 ( -0.50000 0.50000 0.25000), residuals and eigenvalues=
|
|
8.53E-23 5.80E-23 7.36E-23 6.89E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 27 ( 0.25000 0.75000 0.25000), residuals and eigenvalues=
|
|
5.88E-23 7.08E-23 3.62E-23 2.14E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 28 ( 0.25000 0.25000 0.75000), residuals and eigenvalues=
|
|
3.89E-23 5.07E-23 6.19E-23 3.91E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 29 ( -0.25000 0.75000 0.75000), residuals and eigenvalues=
|
|
3.47E-23 4.07E-23 2.54E-23 1.70E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
Non-SCF case, kpt 30 ( -0.25000 0.25000 0.75000), residuals and eigenvalues=
|
|
5.88E-23 7.07E-23 3.62E-23 2.14E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 31 ( -0.25000 0.75000 0.25000), residuals and eigenvalues=
|
|
3.89E-23 5.07E-23 6.19E-23 3.91E-23
|
|
-3.2621E-01 -1.9104E-01 -9.3313E-02 -5.1908E-02
|
|
Non-SCF case, kpt 32 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
3.47E-23 4.07E-23 2.54E-23 1.70E-23
|
|
-3.7902E-01 -1.0860E-01 -2.9519E-03 -2.9519E-03
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.849E-23, diffor: 0.000E+00, }
|
|
etotal : -8.48016767E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.95185496E-03
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.01531340
|
|
2 2.00000 2.26907862
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.665E-24; max= 98.494E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t07o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 2, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 8, nband= 4, wtk= 1.00000, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.5000 1.0000 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 10, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 1.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.2500 1.0000 1.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 12, nband= 4, wtk= 1.00000, kpt= -0.5000 0.0000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 13, nband= 4, wtk= 1.00000, kpt= -0.5000 0.2500 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 14, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.5000 0.7500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 16, nband= 4, wtk= 1.00000, kpt= 0.2500 0.5000 1.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.0000 1.0000 0.7500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 18, nband= 4, wtk= 1.00000, kpt= 0.0000 0.7500 1.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.2500 1.0000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 20, nband= 4, wtk= 1.00000, kpt= 0.5000 0.5000 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 21, nband= 4, wtk= 1.00000, kpt= -0.5000 0.2500 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 22, nband= 4, wtk= 1.00000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 24, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 25, nband= 4, wtk= 1.00000, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 26, nband= 4, wtk= 1.00000, kpt= -0.5000 0.5000 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.2500 0.7500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 28, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 29, nband= 4, wtk= 1.00000, kpt= -0.2500 0.7500 0.7500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
kpt# 30, nband= 4, wtk= 1.00000, kpt= -0.2500 0.2500 0.7500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 31, nband= 4, wtk= 1.00000, kpt= -0.2500 0.7500 0.2500 (reduced coord)
|
|
-0.32621 -0.19104 -0.09331 -0.05191
|
|
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.37902 -0.10860 -0.00295 -0.00295
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
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, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.5000 0.5000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 1.89001
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
|
|
- 31.00000 3.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.4316000 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 1.4889000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 19.73612150
|
|
--- l ekb(1:nproj) -->
|
|
0 9.397339
|
|
1 -0.525725
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
|
|
- 33.00000 5.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 26.05495600
|
|
--- l ekb(1:nproj) -->
|
|
0 9.019459
|
|
1 -0.908274
|
|
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
|
|
3) idir= 1 ipert= 2
|
|
4) idir= 2 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 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 0.500000 0.500000
|
|
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 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 2.00E-15, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 15.465791357944 -2.387E+01 2.838E-01 1.704E+03
|
|
|
|
ETOT 2 4.4669158442414 -1.100E+01 5.631E-02 7.571E+00
|
|
|
|
ETOT 3 4.3804218513417 -8.649E-02 4.532E-04 6.879E-01
|
|
|
|
ETOT 4 4.3773269158463 -3.095E-03 4.622E-05 7.213E-03
|
|
|
|
ETOT 5 4.3772969495682 -2.997E-05 5.181E-07 8.842E-05
|
|
|
|
ETOT 6 4.3772962643335 -6.852E-07 1.709E-08 5.310E-06
|
|
|
|
ETOT 7 4.3772962271339 -3.720E-08 4.146E-10 5.529E-08
|
|
|
|
ETOT 8 4.3772962267546 -3.793E-10 1.263E-11 1.655E-09
|
|
|
|
ETOT 9 4.3772962267422 -1.241E-11 2.143E-13 1.968E-11
|
|
|
|
ETOT 10 4.3772962267420 -1.634E-13 5.879E-15 9.660E-13
|
|
|
|
ETOT 11 4.3772962267421 7.816E-14 1.968E-15 1.385E-13
|
|
|
|
At SCF step 11 max residual= 1.97E-15 < tolwfr= 2.00E-15 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.254E-16; max= 19.678E-16
|
|
0.2500 0.2500 0.2500 1 1.74032E-15 kpt; spin; max resid(k); each band:
|
|
1.74E-15 8.10E-16 1.52E-15 8.10E-16
|
|
-0.2500 -0.2500 -0.2500 1 1.69762E-15 kpt; spin; max resid(k); each band:
|
|
1.70E-15 5.57E-16 1.15E-15 9.10E-16
|
|
0.0000 0.0000 0.2500 1 1.68699E-15 kpt; spin; max resid(k); each band:
|
|
1.42E-15 6.04E-16 1.69E-15 6.56E-16
|
|
0.2500 0.0000 0.0000 1 1.66769E-15 kpt; spin; max resid(k); each band:
|
|
1.67E-15 5.53E-16 4.41E-16 4.59E-16
|
|
0.0000 0.0000 -0.2500 1 1.47679E-15 kpt; spin; max resid(k); each band:
|
|
1.48E-15 6.76E-16 1.34E-15 6.54E-16
|
|
-0.2500 0.0000 0.0000 1 1.58369E-15 kpt; spin; max resid(k); each band:
|
|
1.58E-15 5.28E-16 4.33E-16 4.63E-16
|
|
0.5000 0.5000 0.2500 1 1.66833E-15 kpt; spin; max resid(k); each band:
|
|
1.17E-15 1.67E-15 5.34E-16 6.85E-16
|
|
0.2500 0.5000 0.5000 1 1.69195E-15 kpt; spin; max resid(k); each band:
|
|
1.08E-15 1.69E-15 9.43E-16 3.66E-16
|
|
-0.5000 -0.5000 -0.2500 1 1.69884E-15 kpt; spin; max resid(k); each band:
|
|
1.18E-15 1.70E-15 4.75E-16 5.52E-16
|
|
-0.2500 -0.5000 -0.5000 1 1.71165E-15 kpt; spin; max resid(k); each band:
|
|
2.35E-16 1.71E-15 9.57E-16 3.88E-16
|
|
0.5000 0.2500 0.0000 1 1.94188E-15 kpt; spin; max resid(k); each band:
|
|
1.94E-15 6.75E-16 1.03E-15 1.49E-15
|
|
0.2500 0.0000 0.5000 1 1.87819E-15 kpt; spin; max resid(k); each band:
|
|
1.88E-15 1.71E-15 1.11E-15 1.21E-15
|
|
0.0000 0.5000 0.2500 1 1.74140E-15 kpt; spin; max resid(k); each band:
|
|
1.39E-15 1.74E-15 2.23E-16 8.37E-16
|
|
-0.5000 -0.2500 0.0000 1 1.81615E-15 kpt; spin; max resid(k); each band:
|
|
1.82E-15 6.66E-16 1.18E-15 1.28E-15
|
|
-0.2500 0.0000 -0.5000 1 1.83217E-15 kpt; spin; max resid(k); each band:
|
|
1.83E-15 1.81E-15 9.92E-16 1.20E-15
|
|
0.0000 -0.5000 -0.2500 1 1.91566E-15 kpt; spin; max resid(k); each band:
|
|
1.44E-15 1.92E-15 2.83E-16 8.74E-16
|
|
0.2500 0.2500 -0.2500 1 1.96780E-15 kpt; spin; max resid(k); each band:
|
|
1.89E-15 1.97E-15 1.45E-15 1.20E-15
|
|
-0.2500 0.2500 0.2500 1 1.89719E-15 kpt; spin; max resid(k); each band:
|
|
1.90E-15 4.79E-16 6.22E-16 7.90E-16
|
|
-0.2500 -0.2500 0.2500 1 1.83594E-15 kpt; spin; max resid(k); each band:
|
|
1.84E-15 1.80E-15 1.60E-15 1.33E-15
|
|
0.2500 -0.2500 -0.2500 1 1.66175E-15 kpt; spin; max resid(k); each band:
|
|
1.66E-15 3.70E-16 5.70E-16 8.49E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.33373263E+01 eigvalue= 2.41668298E+00 local= -9.23175570E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.40542702E+01 Hartree= 8.21440641E+00 xc= -2.45693561E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.26837382E+01 enl1= -3.58726548E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.49634624E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 4.58125053E+00 fr.nonlo= 1.94710988E+01 Ewald= 1.52884093E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4377296227E+01 Ha. Also 2DEtotal= 0.119112287895E+03 eV
|
|
(2DErelax= -3.4963462409E+01 Ha. 2DEnonrelax= 3.9340758636E+01 Ha)
|
|
( non-var. 2DEtotal : 4.3772961543E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
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: {tolwfr: 2.00E-15, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 30.764652838024 -1.410E+01 3.050E-01 6.450E+03
|
|
|
|
ETOT 2 6.8474316765843 -2.392E+01 9.328E-02 8.657E+01
|
|
|
|
ETOT 3 6.4673227495692 -3.801E-01 1.756E-03 1.647E+01
|
|
|
|
ETOT 4 6.4223166521936 -4.501E-02 1.725E-04 2.055E-01
|
|
|
|
ETOT 5 6.4217133501720 -6.033E-04 8.690E-06 9.567E-03
|
|
|
|
ETOT 6 6.4216641454121 -4.920E-05 3.089E-07 4.527E-04
|
|
|
|
ETOT 7 6.4216622885588 -1.857E-06 4.599E-08 2.288E-05
|
|
|
|
ETOT 8 6.4216621613107 -1.272E-07 1.222E-09 1.968E-06
|
|
|
|
ETOT 9 6.4216621512307 -1.008E-08 4.018E-11 1.027E-09
|
|
|
|
ETOT 10 6.4216621512080 -2.272E-11 7.119E-13 8.580E-11
|
|
|
|
ETOT 11 6.4216621512075 -4.690E-13 1.038E-14 5.917E-12
|
|
|
|
ETOT 12 6.4216621512075 1.421E-14 1.891E-15 9.025E-13
|
|
|
|
At SCF step 12 max residual= 1.89E-15 < tolwfr= 2.00E-15 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.605E-16; max= 18.913E-16
|
|
0.2500 0.2500 0.2500 1 1.70498E-15 kpt; spin; max resid(k); each band:
|
|
1.00E-15 1.70E-15 1.33E-15 4.62E-16
|
|
-0.2500 -0.2500 -0.2500 1 1.70499E-15 kpt; spin; max resid(k); each band:
|
|
1.00E-15 1.70E-15 1.33E-15 4.62E-16
|
|
0.0000 0.0000 0.2500 1 1.89131E-15 kpt; spin; max resid(k); each band:
|
|
7.26E-16 1.89E-15 1.29E-15 9.75E-16
|
|
0.0000 0.2500 0.0000 1 1.70584E-15 kpt; spin; max resid(k); each band:
|
|
1.71E-15 1.13E-15 1.62E-15 1.19E-15
|
|
0.2500 0.0000 0.0000 1 1.77420E-15 kpt; spin; max resid(k); each band:
|
|
8.91E-16 1.77E-15 1.11E-15 1.72E-15
|
|
0.0000 0.0000 -0.2500 1 1.89131E-15 kpt; spin; max resid(k); each band:
|
|
7.26E-16 1.89E-15 1.29E-15 9.75E-16
|
|
0.0000 -0.2500 0.0000 1 1.70583E-15 kpt; spin; max resid(k); each band:
|
|
1.71E-15 1.13E-15 1.62E-15 1.19E-15
|
|
-0.2500 0.0000 0.0000 1 1.77419E-15 kpt; spin; max resid(k); each band:
|
|
8.91E-16 1.77E-15 1.11E-15 1.72E-15
|
|
0.5000 0.5000 0.2500 1 1.66475E-15 kpt; spin; max resid(k); each band:
|
|
9.19E-16 1.66E-15 1.08E-15 1.15E-15
|
|
0.5000 0.2500 0.5000 1 1.83214E-15 kpt; spin; max resid(k); each band:
|
|
1.83E-15 1.73E-15 5.44E-16 1.04E-15
|
|
0.2500 0.5000 0.5000 1 1.43751E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.44E-15 1.11E-15 1.09E-15
|
|
-0.5000 -0.5000 -0.2500 1 1.66476E-15 kpt; spin; max resid(k); each band:
|
|
9.19E-16 1.66E-15 1.08E-15 1.15E-15
|
|
-0.5000 -0.2500 -0.5000 1 1.83216E-15 kpt; spin; max resid(k); each band:
|
|
1.83E-15 1.73E-15 5.44E-16 1.04E-15
|
|
-0.2500 -0.5000 -0.5000 1 1.43752E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.44E-15 1.11E-15 1.09E-15
|
|
0.5000 0.2500 0.0000 1 1.63673E-15 kpt; spin; max resid(k); each band:
|
|
1.23E-15 1.20E-15 1.27E-15 1.64E-15
|
|
0.2500 0.0000 0.5000 1 1.87265E-15 kpt; spin; max resid(k); each band:
|
|
7.35E-16 1.87E-15 1.68E-15 1.07E-15
|
|
0.0000 0.5000 0.2500 1 1.81392E-15 kpt; spin; max resid(k); each band:
|
|
7.99E-16 1.81E-15 6.03E-16 1.09E-15
|
|
0.0000 0.2500 0.5000 1 1.88880E-15 kpt; spin; max resid(k); each band:
|
|
1.28E-15 8.45E-16 1.89E-15 1.21E-15
|
|
0.2500 0.5000 0.0000 1 1.04029E-15 kpt; spin; max resid(k); each band:
|
|
8.25E-16 4.52E-16 1.02E-15 1.04E-15
|
|
0.5000 0.0000 0.2500 1 1.74040E-15 kpt; spin; max resid(k); each band:
|
|
9.25E-16 1.74E-15 1.65E-15 1.06E-15
|
|
-0.5000 -0.2500 0.0000 1 1.63673E-15 kpt; spin; max resid(k); each band:
|
|
1.23E-15 1.20E-15 1.27E-15 1.64E-15
|
|
-0.2500 0.0000 -0.5000 1 1.87266E-15 kpt; spin; max resid(k); each band:
|
|
7.35E-16 1.87E-15 1.68E-15 1.07E-15
|
|
0.0000 -0.5000 -0.2500 1 1.81392E-15 kpt; spin; max resid(k); each band:
|
|
7.99E-16 1.81E-15 6.03E-16 1.09E-15
|
|
0.0000 -0.2500 -0.5000 1 1.88880E-15 kpt; spin; max resid(k); each band:
|
|
1.28E-15 8.45E-16 1.89E-15 1.21E-15
|
|
-0.2500 -0.5000 0.0000 1 1.04029E-15 kpt; spin; max resid(k); each band:
|
|
8.25E-16 4.52E-16 1.02E-15 1.04E-15
|
|
-0.5000 0.0000 -0.2500 1 1.74041E-15 kpt; spin; max resid(k); each band:
|
|
9.25E-16 1.74E-15 1.65E-15 1.06E-15
|
|
0.2500 0.2500 -0.2500 1 1.82306E-15 kpt; spin; max resid(k); each band:
|
|
1.05E-15 1.19E-15 1.08E-15 1.82E-15
|
|
0.2500 -0.2500 0.2500 1 1.88727E-15 kpt; spin; max resid(k); each band:
|
|
1.89E-15 8.33E-16 1.73E-15 1.06E-15
|
|
-0.2500 0.2500 0.2500 1 1.85066E-15 kpt; spin; max resid(k); each band:
|
|
1.56E-15 9.11E-16 1.85E-15 1.43E-15
|
|
-0.2500 -0.2500 0.2500 1 1.82306E-15 kpt; spin; max resid(k); each band:
|
|
1.05E-15 1.19E-15 1.08E-15 1.82E-15
|
|
-0.2500 0.2500 -0.2500 1 1.88726E-15 kpt; spin; max resid(k); each band:
|
|
1.89E-15 8.33E-16 1.73E-15 1.06E-15
|
|
0.2500 -0.2500 -0.2500 1 1.85066E-15 kpt; spin; max resid(k); each band:
|
|
1.56E-15 9.11E-16 1.85E-15 1.43E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.42063855E+01 eigvalue= 2.65384167E+00 local= -9.94851623E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -4.02514205E+01 Hartree= 1.05421370E+01 xc= -2.32670152E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.33114966E+01 enl1= -3.66258649E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.84386424E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 4.58125053E+00 fr.nonlo= 1.94710988E+01 Ewald= 2.08079552E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.6421662151E+01 Ha. Also 2DEtotal= 0.174742313816E+03 eV
|
|
(2DErelax= -3.8438642385E+01 Ha. 2DEnonrelax= 4.4860304537E+01 Ha)
|
|
( non-var. 2DEtotal : 6.4216618257E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 2.00E-15, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 62.406164264369 -9.475E+01 7.346E-01 8.533E+03
|
|
|
|
ETOT 2 6.3026507443425 -5.610E+01 8.410E-02 4.453E+01
|
|
|
|
ETOT 3 5.8136527749734 -4.890E-01 2.714E-03 3.769E+00
|
|
|
|
ETOT 4 5.7970078395164 -1.664E-02 3.722E-04 2.506E-02
|
|
|
|
ETOT 5 5.7968845620617 -1.233E-04 2.847E-06 1.767E-04
|
|
|
|
ETOT 6 5.7968833850222 -1.177E-06 8.036E-08 1.629E-05
|
|
|
|
ETOT 7 5.7968832817468 -1.033E-07 1.667E-09 1.890E-07
|
|
|
|
ETOT 8 5.7968832806035 -1.143E-09 5.653E-11 3.885E-09
|
|
|
|
ETOT 9 5.7968832805782 -2.530E-11 8.342E-13 1.393E-10
|
|
|
|
ETOT 10 5.7968832805780 -2.274E-13 3.301E-14 8.430E-12
|
|
|
|
ETOT 11 5.7968832805778 -1.137E-13 1.965E-15 2.068E-12
|
|
|
|
At SCF step 11 max residual= 1.96E-15 < tolwfr= 2.00E-15 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.390E-16; max= 19.648E-16
|
|
0.2500 0.2500 0.2500 1 1.67071E-15 kpt; spin; max resid(k); each band:
|
|
9.34E-16 1.67E-15 1.17E-15 7.10E-16
|
|
-0.2500 -0.2500 -0.2500 1 1.66035E-15 kpt; spin; max resid(k); each band:
|
|
1.14E-15 1.66E-15 1.22E-15 1.35E-15
|
|
0.0000 0.0000 0.2500 1 1.38836E-15 kpt; spin; max resid(k); each band:
|
|
9.76E-16 5.07E-16 1.39E-15 1.17E-15
|
|
0.2500 0.0000 0.0000 1 1.91484E-15 kpt; spin; max resid(k); each band:
|
|
1.91E-15 5.81E-16 6.02E-16 3.52E-16
|
|
0.0000 0.0000 -0.2500 1 1.41698E-15 kpt; spin; max resid(k); each band:
|
|
1.08E-15 6.12E-16 1.42E-15 1.19E-15
|
|
-0.2500 0.0000 0.0000 1 1.77300E-15 kpt; spin; max resid(k); each band:
|
|
1.77E-15 1.75E-15 7.13E-16 3.81E-16
|
|
0.5000 0.5000 0.2500 1 1.90476E-15 kpt; spin; max resid(k); each band:
|
|
9.08E-16 1.41E-15 1.37E-15 1.90E-15
|
|
0.2500 0.5000 0.5000 1 1.40154E-15 kpt; spin; max resid(k); each band:
|
|
1.32E-15 1.40E-15 6.80E-16 7.03E-16
|
|
-0.5000 -0.5000 -0.2500 1 1.87596E-15 kpt; spin; max resid(k); each band:
|
|
8.58E-16 1.88E-15 1.69E-15 1.84E-15
|
|
-0.2500 -0.5000 -0.5000 1 1.33974E-15 kpt; spin; max resid(k); each band:
|
|
1.22E-15 1.34E-15 6.62E-16 8.38E-16
|
|
0.5000 0.2500 0.0000 1 1.73769E-15 kpt; spin; max resid(k); each band:
|
|
1.40E-15 1.47E-15 1.59E-15 1.74E-15
|
|
0.2500 0.0000 0.5000 1 1.63564E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 1.23E-15 1.64E-15 1.15E-15
|
|
0.0000 0.5000 0.2500 1 1.40026E-15 kpt; spin; max resid(k); each band:
|
|
6.06E-16 1.26E-15 5.97E-16 1.40E-15
|
|
-0.5000 -0.2500 0.0000 1 1.96480E-15 kpt; spin; max resid(k); each band:
|
|
1.50E-15 1.32E-15 1.96E-15 1.91E-15
|
|
-0.2500 0.0000 -0.5000 1 1.80502E-15 kpt; spin; max resid(k); each band:
|
|
1.53E-15 1.24E-15 1.81E-15 1.01E-15
|
|
0.0000 -0.5000 -0.2500 1 1.90251E-15 kpt; spin; max resid(k); each band:
|
|
7.08E-16 1.23E-15 1.90E-15 1.45E-15
|
|
0.2500 0.2500 -0.2500 1 1.95551E-15 kpt; spin; max resid(k); each band:
|
|
9.07E-16 1.59E-15 1.14E-15 1.96E-15
|
|
-0.2500 0.2500 0.2500 1 1.69844E-15 kpt; spin; max resid(k); each band:
|
|
1.70E-15 1.48E-15 1.49E-15 1.18E-15
|
|
-0.2500 -0.2500 0.2500 1 1.47842E-15 kpt; spin; max resid(k); each band:
|
|
1.10E-15 1.48E-15 7.95E-16 7.27E-16
|
|
0.2500 -0.2500 -0.2500 1 1.48994E-15 kpt; spin; max resid(k); each band:
|
|
1.49E-15 9.03E-16 1.38E-15 5.13E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.17035641E+02 eigvalue= 9.40715834E+00 local= -6.12179954E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.40236120E+02 Hartree= 4.04307942E+01 xc= -1.17696215E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.74691358E+01 enl1= -1.62474104E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.51355112E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.29045402E+01 fr.nonlo= 8.28553251E+01 Ewald= 2.13921297E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5796883281E+01 Ha. Also 2DEtotal= 0.157741216139E+03 eV
|
|
(2DErelax= -1.5135511176E+02 Ha. 2DEnonrelax= 1.5715199504E+02 Ha)
|
|
( non-var. 2DEtotal : 5.7968830622E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.500000 0.500000
|
|
Perturbation : displacement of atom 2 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: {tolwfr: 2.00E-15, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 197.44136086358 2.496E+01 1.638E+00 4.754E+04
|
|
|
|
ETOT 2 9.3951031105813 -1.880E+02 6.064E-01 4.025E+02
|
|
|
|
ETOT 3 6.8008508617482 -2.594E+00 6.935E-03 2.295E+01
|
|
|
|
ETOT 4 6.7308461020673 -7.000E-02 6.506E-04 6.766E-01
|
|
|
|
ETOT 5 6.7288296169591 -2.016E-03 1.035E-05 5.537E-03
|
|
|
|
ETOT 6 6.7288029946508 -2.662E-05 1.896E-07 3.635E-04
|
|
|
|
ETOT 7 6.7288014109085 -1.584E-06 6.251E-09 3.372E-06
|
|
|
|
ETOT 8 6.7288013972799 -1.363E-08 1.989E-10 1.494E-07
|
|
|
|
ETOT 9 6.7288013966650 -6.149E-10 8.791E-12 5.574E-09
|
|
|
|
ETOT 10 6.7288013966387 -2.638E-11 1.745E-13 1.209E-10
|
|
|
|
ETOT 11 6.7288013966379 -7.958E-13 9.378E-15 4.069E-12
|
|
|
|
ETOT 12 6.7288013966374 -4.832E-13 1.998E-15 7.517E-13
|
|
|
|
At SCF step 12 max residual= 2.00E-15 < tolwfr= 2.00E-15 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.668E-16; max= 19.976E-16
|
|
0.2500 0.2500 0.2500 1 1.65724E-15 kpt; spin; max resid(k); each band:
|
|
1.66E-15 1.17E-15 4.13E-16 9.04E-16
|
|
-0.2500 -0.2500 -0.2500 1 1.65728E-15 kpt; spin; max resid(k); each band:
|
|
1.66E-15 1.17E-15 4.13E-16 9.04E-16
|
|
0.0000 0.0000 0.2500 1 1.76220E-15 kpt; spin; max resid(k); each band:
|
|
1.76E-15 1.34E-15 6.50E-16 5.89E-16
|
|
0.0000 0.2500 0.0000 1 1.76144E-15 kpt; spin; max resid(k); each band:
|
|
1.76E-15 1.51E-15 1.58E-15 7.42E-16
|
|
0.2500 0.0000 0.0000 1 1.88138E-15 kpt; spin; max resid(k); each band:
|
|
1.88E-15 1.42E-15 3.84E-16 1.11E-15
|
|
0.0000 0.0000 -0.2500 1 1.76223E-15 kpt; spin; max resid(k); each band:
|
|
1.76E-15 1.34E-15 6.50E-16 5.89E-16
|
|
0.0000 -0.2500 0.0000 1 1.76147E-15 kpt; spin; max resid(k); each band:
|
|
1.76E-15 1.51E-15 1.58E-15 7.42E-16
|
|
-0.2500 0.0000 0.0000 1 1.88136E-15 kpt; spin; max resid(k); each band:
|
|
1.88E-15 1.42E-15 3.84E-16 1.11E-15
|
|
0.5000 0.5000 0.2500 1 1.49438E-15 kpt; spin; max resid(k); each band:
|
|
1.21E-15 9.49E-16 1.41E-15 1.49E-15
|
|
0.5000 0.2500 0.5000 1 1.77625E-15 kpt; spin; max resid(k); each band:
|
|
1.29E-15 1.01E-15 9.77E-16 1.78E-15
|
|
0.2500 0.5000 0.5000 1 1.97197E-15 kpt; spin; max resid(k); each band:
|
|
1.97E-15 8.45E-16 1.64E-15 1.87E-15
|
|
-0.5000 -0.5000 -0.2500 1 1.49438E-15 kpt; spin; max resid(k); each band:
|
|
1.21E-15 9.49E-16 1.41E-15 1.49E-15
|
|
-0.5000 -0.2500 -0.5000 1 1.77617E-15 kpt; spin; max resid(k); each band:
|
|
1.29E-15 1.01E-15 9.77E-16 1.78E-15
|
|
-0.2500 -0.5000 -0.5000 1 1.97207E-15 kpt; spin; max resid(k); each band:
|
|
1.97E-15 8.45E-16 1.64E-15 1.87E-15
|
|
0.5000 0.2500 0.0000 1 1.76827E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 1.01E-15 1.77E-15 3.47E-16
|
|
0.2500 0.0000 0.5000 1 1.54208E-15 kpt; spin; max resid(k); each band:
|
|
1.54E-15 8.65E-16 2.72E-16 2.71E-16
|
|
0.0000 0.5000 0.2500 1 1.46350E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 9.06E-16 1.46E-15 6.16E-16
|
|
0.0000 0.2500 0.5000 1 1.30473E-15 kpt; spin; max resid(k); each band:
|
|
1.07E-15 7.53E-16 1.18E-15 1.30E-15
|
|
0.2500 0.5000 0.0000 1 1.69123E-15 kpt; spin; max resid(k); each band:
|
|
1.53E-15 9.54E-16 1.69E-15 1.29E-15
|
|
0.5000 0.0000 0.2500 1 1.99760E-15 kpt; spin; max resid(k); each band:
|
|
1.28E-15 7.58E-16 2.19E-16 2.00E-15
|
|
-0.5000 -0.2500 0.0000 1 1.76829E-15 kpt; spin; max resid(k); each band:
|
|
1.36E-15 1.01E-15 1.77E-15 3.47E-16
|
|
-0.2500 0.0000 -0.5000 1 1.54218E-15 kpt; spin; max resid(k); each band:
|
|
1.54E-15 8.65E-16 2.72E-16 2.71E-16
|
|
0.0000 -0.5000 -0.2500 1 1.46347E-15 kpt; spin; max resid(k); each band:
|
|
1.37E-15 9.06E-16 1.46E-15 6.16E-16
|
|
0.0000 -0.2500 -0.5000 1 1.30476E-15 kpt; spin; max resid(k); each band:
|
|
1.07E-15 7.53E-16 1.18E-15 1.30E-15
|
|
-0.2500 -0.5000 0.0000 1 1.69120E-15 kpt; spin; max resid(k); each band:
|
|
1.53E-15 9.54E-16 1.69E-15 1.29E-15
|
|
-0.5000 0.0000 -0.2500 1 1.99764E-15 kpt; spin; max resid(k); each band:
|
|
1.28E-15 7.58E-16 2.19E-16 2.00E-15
|
|
0.2500 0.2500 -0.2500 1 1.81532E-15 kpt; spin; max resid(k); each band:
|
|
1.14E-15 1.22E-15 1.82E-15 1.64E-15
|
|
0.2500 -0.2500 0.2500 1 1.53076E-15 kpt; spin; max resid(k); each band:
|
|
1.23E-15 1.20E-15 1.02E-15 1.53E-15
|
|
-0.2500 0.2500 0.2500 1 1.05740E-15 kpt; spin; max resid(k); each band:
|
|
7.07E-16 6.31E-16 1.06E-15 3.26E-16
|
|
-0.2500 -0.2500 0.2500 1 1.81537E-15 kpt; spin; max resid(k); each band:
|
|
1.14E-15 1.22E-15 1.82E-15 1.64E-15
|
|
-0.2500 0.2500 -0.2500 1 1.53086E-15 kpt; spin; max resid(k); each band:
|
|
1.23E-15 1.20E-15 1.02E-15 1.53E-15
|
|
0.2500 -0.2500 -0.2500 1 1.05747E-15 kpt; spin; max resid(k); each band:
|
|
7.07E-16 6.31E-16 1.06E-15 3.26E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.14378768E+02 eigvalue= 9.39172584E+00 local= -5.82806770E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.70355870E+02 Hartree= 5.51639545E+01 xc= -1.15927411E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.66942366E+01 enl1= -1.61154662E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.65755266E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.29045402E+01 fr.nonlo= 8.28553251E+01 Ewald= 3.67242016E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.6728801397E+01 Ha. Also 2DEtotal= 0.183099997722E+03 eV
|
|
(2DErelax= -1.6575526559E+02 Ha. 2DEnonrelax= 1.7248406699E+02 Ha)
|
|
( non-var. 2DEtotal : 6.7288009669E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
Ewald part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 15.2884093206 0.0000000000
|
|
1 1 2 1 7.6442046603 -0.0000000000
|
|
1 1 3 1 7.6442046603 0.0000000000
|
|
1 1 1 2 -30.0579407530 -0.0000000000
|
|
1 1 2 2 -15.0289703765 -0.0000000000
|
|
1 1 3 2 -15.0289703765 -0.0000000000
|
|
|
|
2 1 1 1 7.6442046603 -0.0000000000
|
|
2 1 2 1 20.8079552213 0.0000000000
|
|
2 1 3 1 13.1637505609 -0.0000000000
|
|
2 1 1 2 -15.0289703765 -0.0000000000
|
|
2 1 2 2 -0.0000000000 0.0000000000
|
|
2 1 3 2 -15.0289703765 -0.0000000000
|
|
|
|
3 1 1 1 7.6442046603 0.0000000000
|
|
3 1 2 1 13.1637505609 -0.0000000000
|
|
3 1 3 1 20.8079552213 0.0000000000
|
|
3 1 1 2 -15.0289703765 -0.0000000000
|
|
3 1 2 2 -15.0289703765 -0.0000000000
|
|
3 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -30.0579407530 0.0000000000
|
|
1 2 2 1 -15.0289703765 0.0000000000
|
|
1 2 3 1 -15.0289703765 0.0000000000
|
|
1 2 1 2 21.3921296821 0.0000000000
|
|
1 2 2 2 10.6960648410 -0.0000000000
|
|
1 2 3 2 10.6960648410 0.0000000000
|
|
|
|
2 2 1 1 -15.0289703765 0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -15.0289703765 0.0000000000
|
|
2 2 1 2 10.6960648410 -0.0000000000
|
|
2 2 2 2 36.7242016282 0.0000000000
|
|
2 2 3 2 26.0281367872 -0.0000000000
|
|
|
|
3 2 1 1 -15.0289703765 0.0000000000
|
|
3 2 2 1 -15.0289703765 0.0000000000
|
|
3 2 3 1 -0.0000000000 -0.0000000000
|
|
3 2 1 2 10.6960648410 0.0000000000
|
|
3 2 2 2 26.0281367872 -0.0000000000
|
|
3 2 3 2 36.7242016282 0.0000000000
|
|
|
|
Frozen wf local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 4.5812505265 0.0000000000
|
|
1 1 2 1 2.2906252632 0.0000000000
|
|
1 1 3 1 2.2906252632 0.0000000000
|
|
1 1 1 2 0.0000000000 0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 2.2906252632 0.0000000000
|
|
2 1 2 1 4.5812505265 0.0000000000
|
|
2 1 3 1 2.2906252632 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 2.2906252632 0.0000000000
|
|
3 1 2 1 2.2906252632 0.0000000000
|
|
3 1 3 1 4.5812505265 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 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 52.9045402239 0.0000000000
|
|
1 2 2 2 26.4522701119 0.0000000000
|
|
1 2 3 2 26.4522701119 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 26.4522701119 0.0000000000
|
|
2 2 2 2 52.9045402239 0.0000000000
|
|
2 2 3 2 26.4522701119 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 26.4522701119 0.0000000000
|
|
3 2 2 2 26.4522701119 0.0000000000
|
|
3 2 3 2 52.9045402239 0.0000000000
|
|
|
|
Frozen wf non-local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 19.4710987888 0.0000000000
|
|
1 1 2 1 9.7355493944 0.0000000000
|
|
1 1 3 1 9.7355493944 0.0000000000
|
|
1 1 1 2 0.0000000000 0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 9.7355493944 0.0000000000
|
|
2 1 2 1 19.4710987888 0.0000000000
|
|
2 1 3 1 9.7355493944 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 9.7355493944 0.0000000000
|
|
3 1 2 1 9.7355493944 0.0000000000
|
|
3 1 3 1 19.4710987888 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 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 82.8553251335 0.0000000000
|
|
1 2 2 2 41.4276625668 0.0000000000
|
|
1 2 3 2 41.4276625668 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 41.4276625668 0.0000000000
|
|
2 2 2 2 82.8553251335 0.0000000000
|
|
2 2 3 2 41.4276625668 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 41.4276625668 0.0000000000
|
|
3 2 2 2 41.4276625668 0.0000000000
|
|
3 2 3 2 82.8553251335 0.0000000000
|
|
|
|
Frozen wf xc core (1) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 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 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
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 0.0000000000 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 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.0000000000 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 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 0.0000000000 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 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (2) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 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 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
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 0.0000000000 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 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.0000000000 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 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 0.0000000000 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 0.0000000000 0.0000000000
|
|
|
|
Non-stationary local part of the 2-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -17.0271408873 -0.0000029649
|
|
1 1 2 1 -8.5135687378 -0.0000013439
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 26.8002020543 0.0000136692
|
|
1 1 2 2 13.4001047124 0.0000183755
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -8.5135686220 -0.0000041242
|
|
2 1 2 1 -20.1257165143 -0.0000012522
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 13.4001004390 0.0000242499
|
|
2 1 2 2 0.0000014922 0.0000363373
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -8.5135686220 -0.0000041242
|
|
3 1 2 1 -11.6121461195 -0.0000027337
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
3 1 1 2 13.4001004390 0.0000242499
|
|
3 1 2 2 13.4001023318 0.0000295047
|
|
3 1 3 2 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 24.3412197829 0.0000118978
|
|
1 2 2 1 12.1706079487 0.0000075071
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 -70.1174880587 0.0000036330
|
|
1 2 2 2 -35.0588243185 0.0000090302
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 12.1706237558 0.0000173860
|
|
2 2 2 1 0.0000057876 0.0000140639
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -35.0588339005 -0.0000024527
|
|
2 2 2 2 -85.1774891019 0.0000014655
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 12.1706237558 0.0000173860
|
|
3 2 2 1 12.1706156747 0.0000081170
|
|
3 2 3 1 0.0000000000 0.0000000000
|
|
3 2 1 2 -35.0588339005 -0.0000024527
|
|
3 2 2 2 -50.1187454449 0.0000032805
|
|
3 2 3 2 0.0000000000 0.0000000000
|
|
|
|
Non-stationary non-local part of the 2nd-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -17.9363274049 0.0000005476
|
|
1 1 2 1 -8.9681645610 0.0000007283
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 0.3322981649 0.0000051225
|
|
1 1 2 2 0.1661514932 0.0000068347
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -8.9681645155 0.0000002732
|
|
2 1 2 1 -18.3129324532 0.0000002276
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.1661491110 0.0000066972
|
|
2 1 2 2 0.0000012095 0.0000101977
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -8.9681645155 0.0000002732
|
|
3 1 2 1 -9.3447687148 0.0000005007
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
3 1 1 2 0.1661491110 0.0000066972
|
|
3 1 2 2 0.1661503112 0.0000076346
|
|
3 1 3 2 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 2.7913688390 -0.0000116495
|
|
1 2 2 1 1.3956851216 -0.0000155376
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 -81.2370521423 -0.0000044542
|
|
1 2 2 2 -40.6185769439 -0.0000059386
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 1.3956845181 -0.0000148983
|
|
2 2 2 1 0.0000003633 -0.0000227838
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -40.6185735428 -0.0000022224
|
|
2 2 2 2 -80.5773310000 -0.0000018565
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 1.3956845181 -0.0000148983
|
|
3 2 2 1 1.3956847740 -0.0000169588
|
|
3 2 3 1 0.0000000000 0.0000000000
|
|
3 2 1 2 -40.6185735428 -0.0000022224
|
|
3 2 2 2 -39.9588048757 -0.0000040841
|
|
3 2 3 2 0.0000000000 0.0000000000
|
|
|
|
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 4.3772894287 0.0000022333
|
|
1 1 2 1 2.1886447143 0.0000011166
|
|
1 1 3 1 2.1886447143 0.0000011166
|
|
1 1 1 2 -2.9254154483 0.0000091189
|
|
1 1 2 2 -1.4627077242 0.0000045595
|
|
1 1 3 2 -1.4627077242 0.0000045595
|
|
|
|
2 1 1 1 2.1886447143 0.0000011166
|
|
2 1 2 1 6.4216536728 0.0000033499
|
|
2 1 3 1 4.2330089585 0.0000022333
|
|
2 1 1 2 -1.4627077242 0.0000045595
|
|
2 1 2 2 -0.0000000000 0.0000000000
|
|
2 1 3 2 -1.4627077242 0.0000045595
|
|
|
|
3 1 1 1 2.1886447143 0.0000011166
|
|
3 1 2 1 4.2330089585 0.0000022333
|
|
3 1 3 1 6.4216536728 0.0000033499
|
|
3 1 1 2 -1.4627077242 0.0000045595
|
|
3 1 2 2 -1.4627077242 0.0000045595
|
|
3 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -2.9253729716 -0.0000185065
|
|
1 2 2 1 -1.4626864858 -0.0000092533
|
|
1 2 3 1 -1.4626864858 -0.0000092533
|
|
1 2 1 2 5.7975894101 0.0000007918
|
|
1 2 2 2 2.8987947050 0.0000003959
|
|
1 2 3 2 2.8987947050 0.0000003959
|
|
|
|
2 2 1 1 -1.4626864858 -0.0000092533
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -1.4626864858 -0.0000092533
|
|
2 2 1 2 2.8987947050 0.0000003959
|
|
2 2 2 2 6.7295169336 0.0000011876
|
|
2 2 3 2 3.8307222286 0.0000007918
|
|
|
|
3 2 1 1 -1.4626864858 -0.0000092533
|
|
3 2 2 1 -1.4626864858 -0.0000092533
|
|
3 2 3 1 -0.0000000000 -0.0000000000
|
|
3 2 1 2 2.8987947050 0.0000003959
|
|
3 2 2 2 3.8307222286 0.0000007918
|
|
3 2 3 2 6.7295169336 0.0000011876
|
|
|
|
|
|
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 0.1506945161 0.0000000795
|
|
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 -0.0000000000 -0.0000000000
|
|
1 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 0.0779154402 0.0000000398
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000000 -0.0000000000
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 -0.0520721867 0.0000001623
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.0779154402 0.0000000398
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0520721867 0.0000001623
|
|
3 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 -0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0000000000 -0.0000000000
|
|
1 2 1 2 0.1363731658 0.0000000282
|
|
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 0.0000000000 -0.0000000000
|
|
2 2 3 1 -0.0520714306 -0.0000003294
|
|
2 2 1 2 -0.0000000000 -0.0000000000
|
|
2 2 2 2 0.1031966787 0.0000000141
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0520714306 -0.0000003294
|
|
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 0.1031966787 0.0000000141
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
5.317174E-04 5.317174E-04 9.992655E-04 1.042090E-03 1.042090E-03
|
|
1.088905E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.166985E+02 1.166985E+02 2.193134E+02 2.287124E+02 2.287124E+02
|
|
- 2.389870E+02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97200000E+01 7.49216000E+01
|
|
asr 0
|
|
chneut 0
|
|
diemac 1.00000000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -8.4801676683E+00
|
|
etotal4 6.7288013966E+00
|
|
fcart1 -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
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 0
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
getwfk4 2
|
|
getwfq1 0
|
|
getwfq2 0
|
|
getwfq3 0
|
|
getwfq4 3
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 7
|
|
ixc 3
|
|
jdtset 1 2 3 4
|
|
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
|
|
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
|
|
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
|
|
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
|
|
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
-5.00000000E-01 -5.00000000E-01 -2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 -5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 -5.00000000E-01
|
|
0.00000000E+00 -5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -5.00000000E-01
|
|
-2.50000000E-01 -5.00000000E-01 0.00000000E+00
|
|
-5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kptopt 0
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
ndtset 4
|
|
ngfft 12 12 12
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtvol1 0
|
|
prtvol2 0
|
|
prtvol3 0
|
|
prtvol4 10
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
qpt4 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
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 216
|
|
strten1 8.6180848369E-04 8.6180848369E-04 8.6180848369E-04
|
|
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 0 1 -1 1 0 -1 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
|
|
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
|
|
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
|
|
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
|
|
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
tolwfr1 1.00000000E-22
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 2.00000000E-15
|
|
typat 1 2
|
|
wtk1 0.25000 0.75000
|
|
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk3 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- 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.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
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- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
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-
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- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
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- interatomic force constants from density-functional perturbation theory,
|
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- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
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- [4] ABINIT: Overview, and focus on selected capabilities
|
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- J. Chem. Phys. 152, 124102 (2020).
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|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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|
- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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|
- A.Martin,
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|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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|
- 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 .
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|
- 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,
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|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- 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
|
|
-
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- Proc. 0 individual time (sec): cpu= 2.1 wall= 4.4
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================================================================================
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Calculation completed.
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.Delivered 22 WARNINGs and 8 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.1 wall= 4.4
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