mirror of https://github.com/abinit/abinit.git
2481 lines
126 KiB
Plaintext
2481 lines
126 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_t38/t38.abi
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- output file -> t38.abo
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- root for input files -> t38i
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- root for output files -> t38o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 58 nfft = 1728 nkpt = 2
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================================================================================
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P This job should need less than 1.351 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); 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 = 48 n1xccc = 2501 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 = 58 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.284 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.115 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); 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 = 48 n1xccc = 2501 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 = 58 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.284 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.115 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 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 = 58
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.656 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 0.044 Mbytes.
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P 832 blocks of mpw real(dp) numbers, for 0.368 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 0.003 Mbytes.
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P Additional real(dp) numbers, for 0.634 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 1.648 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.656 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.115 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 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 = 58
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.656 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 0.044 Mbytes.
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P 832 blocks of mpw real(dp) numbers, for 0.368 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 0.003 Mbytes.
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P Additional real(dp) numbers, for 0.634 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 1.648 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.656 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.115 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 7.8148071051E+00 7.8148071051E+00 7.8148071051E+00 Bohr
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amu 2.43000000E+01 1.60000000E+01
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asr 0
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chneut 0
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diemac1 1.00000000E+06
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diemac2 1.00000000E+06
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diemac3 1.00000000E+06
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diemac4 2.00000000E+00
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diemac5 2.00000000E+00
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diemix1 1.00000000E+00
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diemix2 1.00000000E+00
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diemix3 1.00000000E+00
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diemix4 9.00000000E-01
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diemix5 9.00000000E-01
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ecut 4.50000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 0
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getden5 0
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getwfk1 0
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getwfk2 0
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getwfk3 2
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getwfk4 2
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getwfk5 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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getwfq5 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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iscf5 7
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jdtset 1 2 3 4 5
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 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 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 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 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 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 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 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 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kptopt1 1
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kptopt2 3
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kptopt3 3
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kptopt4 3
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kptopt5 3
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.56296142E+01
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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 mkmem5 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 mkqmem5 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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P mk1mem5 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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nband5 4
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ndtset 5
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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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nkpt5 32
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nloc_alg 3
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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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nqpt5 1
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nstep 40
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nsym 48
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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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occ5 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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optdriver5 1
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prtpot1 0
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prtpot2 0
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prtpot3 0
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prtpot4 1
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prtpot5 1
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prtvol1 0
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prtvol2 0
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prtvol3 0
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prtvol4 10
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prtvol5 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 5.00000000E-01 5.00000000E-01 5.00000000E-01
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qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
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qpt5 5.00000000E-01 5.00000000E-01 5.00000000E-01
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rfatpol1 1 2
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rfatpol2 1 2
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|
rfatpol3 1 2
|
|
rfatpol4 1 2
|
|
rfatpol5 1 1
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 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
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1
|
|
0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -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 0 1 0 -1 1 0 0 1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
|
|
0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 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
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1
|
|
0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1
|
|
-1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1
|
|
0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 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 0 -1 0 1 -1 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 1 0 1 0 1 0 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
|
|
tolwfr1 1.00000000E-22
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 1.00000000E-10
|
|
tolwfr5 1.00000000E-10
|
|
typat1 1 2
|
|
typat2 1 2
|
|
typat3 1 2
|
|
typat4 1 2
|
|
typat5 2 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst5 2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart5 3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred5 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
znucl 12.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 58, }
|
|
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9074036 3.9074036 G(1)= -0.1279622 0.1279622 0.1279622
|
|
R(2)= 3.9074036 0.0000000 3.9074036 G(2)= 0.1279622 -0.1279622 0.1279622
|
|
R(3)= 3.9074036 3.9074036 0.0000000 G(3)= 0.1279622 0.1279622 -0.1279622
|
|
Unit cell volume ucvol= 1.1931493E+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)= 4.500 => boxcut(ratio)= 2.27408
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.817893 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
|
|
- 12.00000 2.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= -1.54393848
|
|
--- l ekb(1:nproj) -->
|
|
0 1.755924
|
|
1 0.853613
|
|
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/PseudosTM_pwteter/8o.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
|
|
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
|
|
- 8.00000 6.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.57752239
|
|
--- l ekb(1:nproj) -->
|
|
0 5.670783
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.68671335E-01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 54.250 54.208
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -15.305417999499 -1.531E+01 1.762E-03 1.224E+02
|
|
ETOT 2 -15.682730851616 -3.773E-01 8.471E-06 5.893E+00
|
|
ETOT 3 -15.700575803161 -1.784E-02 2.365E-04 3.884E-03
|
|
ETOT 4 -15.700585632890 -9.830E-06 2.590E-08 2.052E-05
|
|
ETOT 5 -15.700585645214 -1.232E-08 2.495E-11 4.111E-07
|
|
ETOT 6 -15.700585645589 -3.755E-10 3.253E-12 3.074E-09
|
|
ETOT 7 -15.700585645595 -6.022E-12 3.325E-14 1.149E-11
|
|
ETOT 8 -15.700585645595 3.730E-14 2.745E-16 5.067E-14
|
|
ETOT 9 -15.700585645595 -3.020E-14 1.965E-18 5.511E-18
|
|
ETOT 10 -15.700585645595 6.573E-14 3.303E-22 1.561E-20
|
|
ETOT 11 -15.700585645595 0.000E+00 9.853E-23 9.338E-22
|
|
|
|
At SCF step 11 max residual= 9.85E-23 < tolwfr= 1.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.25854845E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.25854845E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.25854845E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9074036, 3.9074036, ]
|
|
- [ 3.9074036, 0.0000000, 3.9074036, ]
|
|
- [ 3.9074036, 3.9074036, 0.0000000, ]
|
|
lattice_lengths: [ 5.52590, 5.52590, 5.52590, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.1931493E+02
|
|
convergence: {deltae: 0.000E+00, res2: 9.338E-22, residm: 9.853E-23, diffor: null, }
|
|
etotal : -1.57005856E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.46539194E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.25854845E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.25854845E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.25854845E-03, ]
|
|
pressure_GPa: -1.5471E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
|
|
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 0.58485082
|
|
2 2.00000 5.64360334
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.841E-24; max= 98.532E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
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 2.06770890476353 2.06770890476353 2.06770890476353
|
|
|
|
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= 7.814807105064 7.814807105064 7.814807105064 bohr
|
|
= 4.135417809527 4.135417809527 4.135417809527 angstroms
|
|
prteigrs : about to open file t38o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.34654 Average Vxc (hartree)= -0.43514
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.79800 0.14615 0.24941 0.32742
|
|
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 : 7.04401795134746E+00
|
|
hartree : 2.45093339371515E+00
|
|
xc : -4.46631285157245E+00
|
|
Ewald energy : -1.34071173724239E+01
|
|
psp_core : 2.25178300208993E-03
|
|
local_psp : -1.01641736199451E+01
|
|
non_local_psp : 2.83981507028132E+00
|
|
total_energy : -1.57005856455954E+01
|
|
total_energy_eV : -4.27234662829101E+02
|
|
band_energy : -8.41795085625752E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.25854845E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.25854845E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.25854845E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5471E+02 GPa]
|
|
- sigma(1 1)= 1.54711811E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.54711811E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.54711811E+02 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: 58, }
|
|
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9074036 3.9074036 G(1)= -0.1279622 0.1279622 0.1279622
|
|
R(2)= 3.9074036 0.0000000 3.9074036 G(2)= 0.1279622 -0.1279622 0.1279622
|
|
R(3)= 3.9074036 3.9074036 0.0000000 G(3)= 0.1279622 0.1279622 -0.1279622
|
|
Unit cell volume ucvol= 1.1931493E+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)= 4.500 => boxcut(ratio)= 2.27408
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.817893 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t38o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
1.06E-23 5.90E-23 2.11E-23 8.54E-23
|
|
-7.9800E-01 1.4615E-01 2.4941E-01 3.2742E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9074036, 3.9074036, ]
|
|
- [ 3.9074036, 0.0000000, 3.9074036, ]
|
|
- [ 3.9074036, 3.9074036, 0.0000000, ]
|
|
lattice_lengths: [ 5.52590, 5.52590, 5.52590, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.1931493E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.875E-23, diffor: 0.000E+00, }
|
|
etotal : -1.57005856E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.46539194E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
|
|
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 0.58485082
|
|
2 2.00000 5.64360334
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.724E-24; max= 98.747E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.06770890476353 2.06770890476353 2.06770890476353
|
|
length scales= 7.814807105064 7.814807105064 7.814807105064 bohr
|
|
= 4.135417809527 4.135417809527 4.135417809527 angstroms
|
|
prteigrs : about to open file t38o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.79800 0.14615 0.24941 0.32742
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 58, }
|
|
cutoff_energies: {ecut: 4.5, 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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9074036 3.9074036 G(1)= -0.1279622 0.1279622 0.1279622
|
|
R(2)= 3.9074036 0.0000000 3.9074036 G(2)= 0.1279622 -0.1279622 0.1279622
|
|
R(3)= 3.9074036 3.9074036 0.0000000 G(3)= 0.1279622 0.1279622 -0.1279622
|
|
Unit cell volume ucvol= 1.1931493E+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)= 4.500 => boxcut(ratio)= 2.27408
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.817893 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t38o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t38o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 1.00000 0.50000), residuals and eigenvalues=
|
|
3.68E-23 3.55E-23 6.41E-23 5.80E-23
|
|
-7.9800E-01 1.4615E-01 2.4941E-01 3.2742E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9074036, 3.9074036, ]
|
|
- [ 3.9074036, 0.0000000, 3.9074036, ]
|
|
- [ 3.9074036, 3.9074036, 0.0000000, ]
|
|
lattice_lengths: [ 5.52590, 5.52590, 5.52590, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.1931493E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.875E-23, diffor: 0.000E+00, }
|
|
etotal : -1.57005856E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.46539194E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
|
|
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 0.58485082
|
|
2 2.00000 5.64360334
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.724E-24; max= 98.746E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.06770890476353 2.06770890476353 2.06770890476353
|
|
length scales= 7.814807105064 7.814807105064 7.814807105064 bohr
|
|
= 4.135417809527 4.135417809527 4.135417809527 angstroms
|
|
prteigrs : about to open file t38o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 1.0000 0.5000 (reduced coord)
|
|
-0.79800 0.14615 0.24941 0.32742
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 58, }
|
|
cutoff_energies: {ecut: 4.5, 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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9074036 3.9074036 G(1)= -0.1279622 0.1279622 0.1279622
|
|
R(2)= 3.9074036 0.0000000 3.9074036 G(2)= 0.1279622 -0.1279622 0.1279622
|
|
R(3)= 3.9074036 3.9074036 0.0000000 G(3)= 0.1279622 0.1279622 -0.1279622
|
|
Unit cell volume ucvol= 1.1931493E+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= 0.5000 0.5000 0.5000 ngfft= 12 12 12
|
|
ecut(hartree)= 4.500 => boxcut(ratio)= 2.08888
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 1 ipert= 2
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.500000
|
|
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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 12.141054475405 -3.806E+00 2.042E-02 2.489E+03
|
|
|
|
ETOT 2 8.6889602481826 -3.452E+00 1.678E-02 2.987E+02
|
|
|
|
ETOT 3 7.7885194459500 -9.004E-01 9.875E-04 7.049E+00
|
|
|
|
ETOT 4 7.7726730233794 -1.585E-02 1.034E-05 1.002E-03
|
|
|
|
ETOT 5 7.7726659386678 -7.085E-06 1.629E-08 6.278E-05
|
|
|
|
ETOT 6 7.7726658462515 -9.242E-08 1.260E-10 1.827E-07
|
|
|
|
ETOT 7 7.7726658462048 -4.678E-11 9.922E-11 3.233E-08
|
|
|
|
At SCF step 7 max residual= 9.92E-11 < tolwfr= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.318E-12; max= 99.215E-12
|
|
-0.2500 0.5000 0.0000 1 6.82650E-11 kpt; spin; max resid(k); each band:
|
|
2.70E-11 6.18E-11 3.63E-11 6.83E-11
|
|
0.5000 -0.2500 0.0000 1 7.41829E-11 kpt; spin; max resid(k); each band:
|
|
2.73E-11 6.07E-11 3.59E-11 7.42E-11
|
|
-0.2500 -0.2500 0.2500 1 5.47354E-11 kpt; spin; max resid(k); each band:
|
|
3.00E-11 5.47E-11 5.09E-11 5.74E-12
|
|
-0.2500 0.0000 0.0000 1 5.35294E-11 kpt; spin; max resid(k); each band:
|
|
1.90E-11 3.02E-11 5.35E-11 4.23E-11
|
|
0.5000 0.2500 0.0000 1 7.41797E-11 kpt; spin; max resid(k); each band:
|
|
2.73E-11 6.07E-11 3.59E-11 7.42E-11
|
|
-0.2500 0.2500 0.2500 1 7.52559E-11 kpt; spin; max resid(k); each band:
|
|
3.19E-11 6.06E-11 5.23E-11 7.53E-11
|
|
0.2500 0.5000 0.0000 1 6.82619E-11 kpt; spin; max resid(k); each band:
|
|
2.70E-11 6.18E-11 3.63E-11 6.83E-11
|
|
0.5000 0.5000 0.2500 1 6.91113E-11 kpt; spin; max resid(k); each band:
|
|
3.57E-11 1.24E-11 6.91E-11 1.97E-11
|
|
-0.2500 0.5000 0.5000 1 7.53571E-11 kpt; spin; max resid(k); each band:
|
|
3.92E-11 2.49E-11 7.54E-11 1.12E-11
|
|
0.0000 -0.2500 0.0000 1 4.76000E-11 kpt; spin; max resid(k); each band:
|
|
1.90E-11 2.32E-11 4.65E-11 4.76E-11
|
|
0.2500 -0.2500 0.2500 1 5.47366E-11 kpt; spin; max resid(k); each band:
|
|
3.00E-11 5.47E-11 5.09E-11 5.74E-12
|
|
0.5000 -0.2500 0.5000 1 6.91127E-11 kpt; spin; max resid(k); each band:
|
|
3.57E-11 1.24E-11 6.91E-11 1.97E-11
|
|
-0.2500 -0.2500 -0.2500 1 9.92142E-11 kpt; spin; max resid(k); each band:
|
|
7.01E-11 6.91E-11 9.92E-11 1.01E-11
|
|
0.2500 0.0000 0.0000 1 5.35275E-11 kpt; spin; max resid(k); each band:
|
|
1.90E-11 3.02E-11 5.35E-11 4.23E-11
|
|
0.0000 0.2500 0.0000 1 4.75977E-11 kpt; spin; max resid(k); each band:
|
|
1.90E-11 2.32E-11 4.65E-11 4.76E-11
|
|
0.2500 0.2500 0.2500 1 9.92152E-11 kpt; spin; max resid(k); each band:
|
|
7.01E-11 6.91E-11 9.92E-11 1.01E-11
|
|
0.0000 0.5000 0.2500 1 7.52116E-11 kpt; spin; max resid(k); each band:
|
|
2.75E-11 6.60E-11 3.38E-11 7.52E-11
|
|
0.2500 0.5000 0.5000 1 7.53561E-11 kpt; spin; max resid(k); each band:
|
|
3.92E-11 2.49E-11 7.54E-11 1.12E-11
|
|
0.0000 -0.2500 0.5000 1 7.52146E-11 kpt; spin; max resid(k); each band:
|
|
2.75E-11 6.60E-11 3.38E-11 7.52E-11
|
|
0.2500 -0.2500 -0.2500 1 7.52616E-11 kpt; spin; max resid(k); each band:
|
|
3.19E-11 6.06E-11 5.23E-11 7.53E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.95282111E+00 eigvalue= -1.58698588E+00 local= -4.41229823E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.02507099E+00 Hartree= 2.24406103E+00 xc= -3.44053457E-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= 3.32114627E+00 enl1= -1.43243722E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.17475233E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -1.68673605E+01 fr.nonlo= 1.29514275E+01 Ewald= 2.08530374E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -8.25442616E-01 frxc 2 = -1.64243522E-01
|
|
Resulting in :
|
|
2DEtotal= 0.7772665846E+01 Ha. Also 2DEtotal= 0.211504993957E+03 eV
|
|
(2DErelax= -8.1747523348E+00 Ha. 2DEnonrelax= 1.5947418181E+01 Ha)
|
|
( non-var. 2DEtotal : 7.7726965901E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 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
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iteration_state: {dtset: 4, }
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solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-10, }
|
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...
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|
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iter 2DEtotal(Ha) deltaE(Ha) residm vres2
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-ETOT 1 877.91610855729 4.773E+02 8.660E-01 3.713E+05
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ETOT 2 756.64486190326 -1.213E+02 1.654E+00 3.263E+05
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ETOT 3 63.032576365278 -6.936E+02 3.577E-01 3.761E+01
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ETOT 4 62.783064820790 -2.495E-01 2.642E-04 9.965E-02
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ETOT 5 62.782813286891 -2.515E-04 2.137E-07 1.276E-03
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ETOT 6 62.782810415368 -2.872E-06 6.462E-09 2.099E-05
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ETOT 7 62.782810372991 -4.238E-08 9.740E-11 9.793E-09
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At SCF step 7 max residual= 9.74E-11 < tolwfr= 1.00E-10 =>converged.
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 42.954E-12; max= 97.405E-12
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-0.2500 0.5000 0.0000 1 8.62225E-11 kpt; spin; max resid(k); each band:
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1.74E-11 2.55E-11 8.62E-11 8.33E-11
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0.5000 -0.2500 0.0000 1 7.91190E-11 kpt; spin; max resid(k); each band:
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2.52E-11 1.94E-11 7.91E-11 6.91E-11
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-0.2500 -0.2500 0.2500 1 3.94345E-11 kpt; spin; max resid(k); each band:
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1.77E-11 1.50E-11 1.35E-11 3.94E-11
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-0.2500 0.0000 0.0000 1 3.76840E-11 kpt; spin; max resid(k); each band:
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2.14E-11 1.43E-11 3.54E-11 3.77E-11
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0.5000 0.2500 0.0000 1 7.91062E-11 kpt; spin; max resid(k); each band:
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2.52E-11 1.94E-11 7.91E-11 6.91E-11
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-0.2500 0.2500 0.2500 1 9.08208E-11 kpt; spin; max resid(k); each band:
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1.85E-11 1.31E-11 9.08E-11 3.58E-11
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0.2500 0.5000 0.0000 1 8.62086E-11 kpt; spin; max resid(k); each band:
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1.74E-11 2.55E-11 8.62E-11 8.33E-11
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0.5000 0.5000 0.2500 1 9.74042E-11 kpt; spin; max resid(k); each band:
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1.45E-11 5.63E-11 1.45E-11 9.74E-11
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-0.2500 0.5000 0.5000 1 6.83913E-11 kpt; spin; max resid(k); each band:
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9.08E-12 6.25E-11 6.84E-11 4.39E-11
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0.0000 -0.2500 0.0000 1 5.98399E-11 kpt; spin; max resid(k); each band:
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2.71E-11 1.95E-11 4.36E-11 5.98E-11
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0.2500 -0.2500 0.2500 1 3.94306E-11 kpt; spin; max resid(k); each band:
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1.77E-11 1.50E-11 1.35E-11 3.94E-11
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0.5000 -0.2500 0.5000 1 9.74046E-11 kpt; spin; max resid(k); each band:
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1.45E-11 5.63E-11 1.45E-11 9.74E-11
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-0.2500 -0.2500 -0.2500 1 9.37488E-11 kpt; spin; max resid(k); each band:
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4.47E-11 5.05E-11 9.37E-11 8.53E-11
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0.2500 0.0000 0.0000 1 3.76869E-11 kpt; spin; max resid(k); each band:
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2.14E-11 1.42E-11 3.54E-11 3.77E-11
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0.0000 0.2500 0.0000 1 5.98422E-11 kpt; spin; max resid(k); each band:
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2.71E-11 1.95E-11 4.36E-11 5.98E-11
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0.2500 0.2500 0.2500 1 9.37415E-11 kpt; spin; max resid(k); each band:
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4.47E-11 5.05E-11 9.37E-11 8.53E-11
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0.0000 0.5000 0.2500 1 9.19454E-11 kpt; spin; max resid(k); each band:
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2.05E-11 2.48E-11 9.19E-11 3.21E-11
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0.2500 0.5000 0.5000 1 6.83772E-11 kpt; spin; max resid(k); each band:
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9.08E-12 6.25E-11 6.84E-11 4.39E-11
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0.0000 -0.2500 0.5000 1 9.19577E-11 kpt; spin; max resid(k); each band:
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2.05E-11 2.48E-11 9.20E-11 3.21E-11
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0.2500 -0.2500 -0.2500 1 9.08312E-11 kpt; spin; max resid(k); each band:
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1.85E-11 1.31E-11 9.08E-11 3.58E-11
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Thirteen components of 2nd-order total energy (hartree) are
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1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
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kin0= 2.77006584E+02 eigvalue= -2.85112027E+01 local= -8.29857468E+01
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4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
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loc psp = -7.47028758E+02 Hartree= 1.87321647E+02 xc= -2.81616595E+01
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note that "loc psp" includes a xc core correction that could be resolved
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7,8,9: eventually, occupation + non-local contributions
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edocc= 0.00000000E+00 enl0= 1.31314962E+01 enl1= 7.14266042E+01
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1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
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erelax= -3.37801036E+02
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10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
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fr.local= 2.81107598E+02 fr.nonlo= -2.54438430E+01 Ewald= 8.47640196E+01
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13,14 Frozen wf xc core corrections (1) and (2)
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frxc 1 = -6.51760132E+01 frxc 2 = 1.25332085E+02
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Resulting in :
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2DEtotal= 0.6278281037E+02 Ha. Also 2DEtotal= 0.170840715287E+04 eV
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(2DErelax= -3.3780103568E+02 Ha. 2DEnonrelax= 4.0058384605E+02 Ha)
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( non-var. 2DEtotal : 6.2782768955E+01 Ha)
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================================================================================
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---- first-order wavefunction calculations are completed ----
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==> Compute Derivative Database <==
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Ewald part of the dynamical matrix
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 1 20.8530373824 0.0000000000
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1 1 2 1 14.1273366072 0.0000000000
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1 1 3 1 14.1273366072 -0.0000000000
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1 1 1 2 -0.0000000000 -0.0000000000
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1 1 2 2 -0.0000000000 -0.0000000000
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1 1 3 2 -0.0000000000 -0.0000000000
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2 1 1 1 14.1273366072 0.0000000000
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2 1 2 1 20.8530373824 0.0000000000
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2 1 3 1 14.1273366072 0.0000000000
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2 1 1 2 -0.0000000000 -0.0000000000
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2 1 2 2 -0.0000000000 -0.0000000000
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2 1 3 2 -0.0000000000 -0.0000000000
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3 1 1 1 14.1273366072 -0.0000000000
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3 1 2 1 14.1273366072 0.0000000000
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3 1 3 1 20.8530373824 -0.0000000000
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3 1 1 2 -0.0000000000 -0.0000000000
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3 1 2 2 -0.0000000000 -0.0000000000
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3 1 3 2 -0.0000000000 -0.0000000000
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1 2 1 1 -0.0000000000 0.0000000000
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1 2 2 1 -0.0000000000 0.0000000000
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1 2 3 1 -0.0000000000 0.0000000000
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1 2 1 2 84.7640196433 0.0000000000
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1 2 2 2 75.6893710659 0.0000000000
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1 2 3 2 75.6893710659 0.0000000000
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2 2 1 1 -0.0000000000 0.0000000000
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2 2 2 1 -0.0000000000 0.0000000000
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2 2 3 1 -0.0000000000 0.0000000000
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2 2 1 2 75.6893710659 0.0000000000
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2 2 2 2 84.7640196433 -0.0000000000
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2 2 3 2 75.6893710659 -0.0000000000
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3 2 1 1 -0.0000000000 0.0000000000
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3 2 2 1 -0.0000000000 0.0000000000
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3 2 3 1 -0.0000000000 0.0000000000
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3 2 1 2 75.6893710659 0.0000000000
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3 2 2 2 75.6893710659 -0.0000000000
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3 2 3 2 84.7640196433 -0.0000000000
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Frozen wf local part of the dynamical matrix
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 1 -16.8673605214 0.0000000000
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1 1 2 1 -8.4336802607 0.0000000000
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1 1 3 1 -8.4336802607 0.0000000000
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1 1 1 2 0.0000000000 0.0000000000
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1 1 2 2 0.0000000000 0.0000000000
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1 1 3 2 0.0000000000 0.0000000000
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2 1 1 1 -8.4336802607 0.0000000000
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2 1 2 1 -16.8673605214 0.0000000000
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2 1 3 1 -8.4336802607 0.0000000000
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2 1 1 2 0.0000000000 0.0000000000
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2 1 2 2 0.0000000000 0.0000000000
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2 1 3 2 0.0000000000 0.0000000000
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3 1 1 1 -8.4336802607 0.0000000000
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3 1 2 1 -8.4336802607 0.0000000000
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3 1 3 1 -16.8673605214 0.0000000000
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3 1 1 2 0.0000000000 0.0000000000
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3 1 2 2 0.0000000000 0.0000000000
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3 1 3 2 0.0000000000 0.0000000000
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1 2 1 1 0.0000000000 0.0000000000
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1 2 2 1 0.0000000000 0.0000000000
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1 2 3 1 0.0000000000 0.0000000000
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1 2 1 2 281.1075977715 0.0000000000
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1 2 2 2 140.5537988858 0.0000000000
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1 2 3 2 140.5537988858 0.0000000000
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2 2 1 1 0.0000000000 0.0000000000
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2 2 2 1 0.0000000000 0.0000000000
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2 2 3 1 0.0000000000 0.0000000000
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2 2 1 2 140.5537988858 0.0000000000
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2 2 2 2 281.1075977715 0.0000000000
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2 2 3 2 140.5537988858 0.0000000000
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3 2 1 1 0.0000000000 0.0000000000
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3 2 2 1 0.0000000000 0.0000000000
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3 2 3 1 0.0000000000 0.0000000000
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3 2 1 2 140.5537988858 0.0000000000
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3 2 2 2 140.5537988858 0.0000000000
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3 2 3 2 281.1075977715 0.0000000000
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Frozen wf non-local part of the dynamical matrix
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 1 12.9514274588 0.0000000000
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1 1 2 1 6.4757137294 0.0000000000
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1 1 3 1 6.4757137294 0.0000000000
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1 1 1 2 0.0000000000 0.0000000000
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1 1 2 2 0.0000000000 0.0000000000
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1 1 3 2 0.0000000000 0.0000000000
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2 1 1 1 6.4757137294 0.0000000000
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2 1 2 1 12.9514274588 0.0000000000
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2 1 3 1 6.4757137294 0.0000000000
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2 1 1 2 0.0000000000 0.0000000000
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2 1 2 2 0.0000000000 0.0000000000
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2 1 3 2 0.0000000000 0.0000000000
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3 1 1 1 6.4757137294 0.0000000000
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3 1 2 1 6.4757137294 0.0000000000
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3 1 3 1 12.9514274588 0.0000000000
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3 1 1 2 0.0000000000 0.0000000000
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3 1 2 2 0.0000000000 0.0000000000
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3 1 3 2 0.0000000000 0.0000000000
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1 2 1 1 0.0000000000 0.0000000000
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1 2 2 1 0.0000000000 0.0000000000
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1 2 3 1 0.0000000000 0.0000000000
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1 2 1 2 -25.4438430432 0.0000000000
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1 2 2 2 -12.7219215216 0.0000000000
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1 2 3 2 -12.7219215216 0.0000000000
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2 2 1 1 0.0000000000 0.0000000000
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2 2 2 1 0.0000000000 0.0000000000
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2 2 3 1 0.0000000000 0.0000000000
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2 2 1 2 -12.7219215216 0.0000000000
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2 2 2 2 -25.4438430432 0.0000000000
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2 2 3 2 -12.7219215216 0.0000000000
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3 2 1 1 0.0000000000 0.0000000000
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3 2 2 1 0.0000000000 0.0000000000
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3 2 3 1 0.0000000000 0.0000000000
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3 2 1 2 -12.7219215216 0.0000000000
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3 2 2 2 -12.7219215216 0.0000000000
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3 2 3 2 -25.4438430432 0.0000000000
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Frozen wf xc core (1) part of the dynamical matrix
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j1 j2 matrix element
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dir pert dir pert real part imaginary part
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1 1 1 1 -0.8254426163 0.0000000000
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1 1 2 1 -0.4162542408 0.0000000000
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1 1 3 1 -0.4162542408 0.0000000000
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1 1 1 2 -0.0000000000 -0.0000000000
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1 1 2 2 -0.0000000000 -0.0000000000
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1 1 3 2 -0.0000000000 -0.0000000000
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2 1 1 1 -0.4162542408 0.0000000000
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2 1 2 1 -0.8254426163 0.0000000000
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2 1 3 1 -0.4162542408 0.0000000000
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2 1 1 2 -0.0000000000 -0.0000000000
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2 1 2 2 -0.0000000000 -0.0000000000
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2 1 3 2 -0.0000000000 -0.0000000000
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3 1 1 1 -0.4162542408 0.0000000000
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3 1 2 1 -0.4162542408 0.0000000000
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3 1 3 1 -0.8254426163 0.0000000000
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3 1 1 2 -0.0000000000 -0.0000000000
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3 1 2 2 -0.0000000000 -0.0000000000
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3 1 3 2 -0.0000000000 -0.0000000000
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1 2 1 1 -0.0000000000 0.0000000000
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1 2 2 1 -0.0000000000 0.0000000000
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1 2 3 1 -0.0000000000 0.0000000000
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1 2 1 2 -65.1760132285 0.0000000000
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1 2 2 2 -32.5880066142 0.0000000000
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1 2 3 2 -32.5880066142 0.0000000000
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2 2 1 1 -0.0000000000 0.0000000000
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2 2 2 1 -0.0000000000 0.0000000000
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2 2 3 1 -0.0000000000 0.0000000000
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2 2 1 2 -32.5880066142 0.0000000000
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2 2 2 2 -65.1760132285 0.0000000000
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2 2 3 2 -32.5880066142 0.0000000000
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3 2 1 1 -0.0000000000 0.0000000000
|
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3 2 2 1 -0.0000000000 0.0000000000
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3 2 3 1 -0.0000000000 0.0000000000
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3 2 1 2 -32.5880066142 0.0000000000
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3 2 2 2 -32.5880066142 -0.0000000000
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3 2 3 2 -65.1760132285 0.0000000000
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|
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Frozen wf xc core (2) part of the dynamical matrix
|
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j1 j2 matrix element
|
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dir pert dir pert real part imaginary part
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1 1 1 1 -0.1642435225 0.0000000000
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1 1 2 1 -0.0821217612 0.0000000000
|
|
1 1 3 1 -0.0821217612 0.0000000000
|
|
1 1 1 2 0.0000000000 0.0000000000
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|
1 1 2 2 0.0000000000 0.0000000000
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|
1 1 3 2 0.0000000000 0.0000000000
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|
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2 1 1 1 -0.0821217612 0.0000000000
|
|
2 1 2 1 -0.1642435225 0.0000000000
|
|
2 1 3 1 -0.0821217612 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
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|
|
|
3 1 1 1 -0.0821217612 0.0000000000
|
|
3 1 2 1 -0.0821217612 0.0000000000
|
|
3 1 3 1 -0.1642435225 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
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|
|
|
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 2 125.3320849089 0.0000000000
|
|
1 2 2 2 62.6660424544 0.0000000000
|
|
1 2 3 2 62.6660424544 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 62.6660424544 0.0000000000
|
|
2 2 2 2 125.3320849089 0.0000000000
|
|
2 2 3 2 62.6660424544 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 62.6660424544 0.0000000000
|
|
3 2 2 2 62.6660424544 0.0000000000
|
|
3 2 3 2 125.3320849089 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 -1.0125354949 -0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0000000018 -0.0000000015
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -2.4014022055 0.0000000000
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000019 -0.0000000016
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -2.4014022055 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
3 1 1 2 -0.0000000019 -0.0000000016
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000048 -0.0000000186
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 -373.5143792184 0.0000000050
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000051 -0.0000000189
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -223.8132372535 0.0000000048
|
|
2 2 2 2 0.0000000000 0.0000000000
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000051 -0.0000000189
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 0.0000000000 0.0000000000
|
|
3 2 1 2 -223.8132372535 0.0000000048
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
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 -7.1621860960 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0000000030 -0.0000000017
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -3.6181910601 -0.0000000000
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000029 -0.0000000016
|
|
2 1 2 2 0.0000000000 0.0000000000
|
|
2 1 3 2 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -3.6181910601 -0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
3 1 1 2 -0.0000000029 -0.0000000016
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000005 -0.0000000023
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 35.7133021215 0.0000000004
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000006 -0.0000000027
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 22.1309344289 0.0000000003
|
|
2 2 2 2 0.0000000000 0.0000000000
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000006 -0.0000000027
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 0.0000000000 0.0000000000
|
|
3 2 1 2 22.1309344289 0.0000000003
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
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 7.7726965901 0.0000000000
|
|
1 1 2 1 5.6514008083 0.0000000000
|
|
1 1 3 1 5.6514008083 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 5.6514008083 0.0000000000
|
|
2 1 2 1 7.7726965901 0.0000000000
|
|
2 1 3 1 5.6514008083 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 5.6514008083 0.0000000000
|
|
3 1 2 1 5.6514008083 0.0000000000
|
|
3 1 3 1 7.7726965901 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 62.7827689551 0.0000000000
|
|
1 2 2 2 31.9169814457 0.0000000000
|
|
1 2 3 2 31.9169814457 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 31.9169814457 0.0000000000
|
|
2 2 2 2 62.7827689551 0.0000000000
|
|
2 2 3 2 31.9169814457 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 31.9169814457 0.0000000000
|
|
3 2 2 2 31.9169814457 0.0000000000
|
|
3 2 3 2 62.7827689551 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.1967422643 0.0000000000
|
|
1 1 2 1 0.0578030961 0.0000000000
|
|
1 1 3 1 0.0578030961 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 0.0578030961 0.0000000000
|
|
2 1 2 1 0.1967422643 0.0000000000
|
|
2 1 3 1 0.0578030961 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 0.0578030961 0.0000000000
|
|
3 1 2 1 0.0578030961 0.0000000000
|
|
3 1 3 1 0.1967422643 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 2.0388386572 0.0000000000
|
|
1 2 2 2 0.0172125939 0.0000000000
|
|
1 2 3 2 0.0172125939 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 0.0172125939 0.0000000000
|
|
2 2 2 2 2.0388386572 0.0000000000
|
|
2 2 3 2 0.0172125939 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 0.0172125939 0.0000000000
|
|
3 2 2 2 0.0172125939 0.0000000000
|
|
3 2 3 2 2.0388386572 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
1.771043E-03 1.771043E-03 2.655440E-03 8.325501E-03 8.325501E-03
|
|
8.431158E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 3.886991E+02 3.886991E+02 5.828017E+02 1.827236E+03 1.827236E+03
|
|
- 1.850425E+03
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 58, }
|
|
cutoff_energies: {ecut: 4.5, 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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9074036 3.9074036 G(1)= -0.1279622 0.1279622 0.1279622
|
|
R(2)= 3.9074036 0.0000000 3.9074036 G(2)= 0.1279622 -0.1279622 0.1279622
|
|
R(3)= 3.9074036 3.9074036 0.0000000 G(3)= 0.1279622 0.1279622 -0.1279622
|
|
Unit cell volume ucvol= 1.1931493E+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= 0.5000 0.5000 0.5000 ngfft= 12 12 12
|
|
ecut(hartree)= 4.500 => boxcut(ratio)= 2.08888
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 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: 5, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 877.91610855729 4.773E+02 8.660E-01 3.713E+05
|
|
|
|
ETOT 2 756.64486190326 -1.213E+02 1.654E+00 3.263E+05
|
|
|
|
ETOT 3 63.032576365278 -6.936E+02 3.577E-01 3.761E+01
|
|
|
|
ETOT 4 62.783064820790 -2.495E-01 2.642E-04 9.965E-02
|
|
|
|
ETOT 5 62.782813286891 -2.515E-04 2.137E-07 1.276E-03
|
|
|
|
ETOT 6 62.782810415367 -2.872E-06 6.462E-09 2.099E-05
|
|
|
|
ETOT 7 62.782810372991 -4.238E-08 9.740E-11 9.793E-09
|
|
|
|
At SCF step 7 max residual= 9.74E-11 < tolwfr= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.954E-12; max= 97.405E-12
|
|
-0.2500 0.5000 0.0000 1 8.62225E-11 kpt; spin; max resid(k); each band:
|
|
1.74E-11 2.55E-11 8.62E-11 8.33E-11
|
|
0.5000 -0.2500 0.0000 1 7.91190E-11 kpt; spin; max resid(k); each band:
|
|
2.52E-11 1.94E-11 7.91E-11 6.91E-11
|
|
-0.2500 -0.2500 0.2500 1 3.94345E-11 kpt; spin; max resid(k); each band:
|
|
1.77E-11 1.50E-11 1.35E-11 3.94E-11
|
|
-0.2500 0.0000 0.0000 1 3.76840E-11 kpt; spin; max resid(k); each band:
|
|
2.14E-11 1.43E-11 3.54E-11 3.77E-11
|
|
0.5000 0.2500 0.0000 1 7.91062E-11 kpt; spin; max resid(k); each band:
|
|
2.52E-11 1.94E-11 7.91E-11 6.91E-11
|
|
-0.2500 0.2500 0.2500 1 9.08208E-11 kpt; spin; max resid(k); each band:
|
|
1.85E-11 1.31E-11 9.08E-11 3.58E-11
|
|
0.2500 0.5000 0.0000 1 8.62086E-11 kpt; spin; max resid(k); each band:
|
|
1.74E-11 2.55E-11 8.62E-11 8.33E-11
|
|
0.5000 0.5000 0.2500 1 9.74042E-11 kpt; spin; max resid(k); each band:
|
|
1.45E-11 5.63E-11 1.45E-11 9.74E-11
|
|
-0.2500 0.5000 0.5000 1 6.83913E-11 kpt; spin; max resid(k); each band:
|
|
9.08E-12 6.25E-11 6.84E-11 4.39E-11
|
|
0.0000 -0.2500 0.0000 1 5.98399E-11 kpt; spin; max resid(k); each band:
|
|
2.71E-11 1.95E-11 4.36E-11 5.98E-11
|
|
0.2500 -0.2500 0.2500 1 3.94306E-11 kpt; spin; max resid(k); each band:
|
|
1.77E-11 1.50E-11 1.35E-11 3.94E-11
|
|
0.5000 -0.2500 0.5000 1 9.74046E-11 kpt; spin; max resid(k); each band:
|
|
1.45E-11 5.63E-11 1.45E-11 9.74E-11
|
|
-0.2500 -0.2500 -0.2500 1 9.37488E-11 kpt; spin; max resid(k); each band:
|
|
4.47E-11 5.05E-11 9.37E-11 8.53E-11
|
|
0.2500 0.0000 0.0000 1 3.76869E-11 kpt; spin; max resid(k); each band:
|
|
2.14E-11 1.42E-11 3.54E-11 3.77E-11
|
|
0.0000 0.2500 0.0000 1 5.98422E-11 kpt; spin; max resid(k); each band:
|
|
2.71E-11 1.95E-11 4.36E-11 5.98E-11
|
|
0.2500 0.2500 0.2500 1 9.37415E-11 kpt; spin; max resid(k); each band:
|
|
4.47E-11 5.05E-11 9.37E-11 8.53E-11
|
|
0.0000 0.5000 0.2500 1 9.19454E-11 kpt; spin; max resid(k); each band:
|
|
2.05E-11 2.48E-11 9.19E-11 3.21E-11
|
|
0.2500 0.5000 0.5000 1 6.83772E-11 kpt; spin; max resid(k); each band:
|
|
9.08E-12 6.25E-11 6.84E-11 4.39E-11
|
|
0.0000 -0.2500 0.5000 1 9.19577E-11 kpt; spin; max resid(k); each band:
|
|
2.05E-11 2.48E-11 9.20E-11 3.21E-11
|
|
0.2500 -0.2500 -0.2500 1 9.08312E-11 kpt; spin; max resid(k); each band:
|
|
1.85E-11 1.31E-11 9.08E-11 3.58E-11
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.77006584E+02 eigvalue= -2.85112027E+01 local= -8.29857468E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -7.47028758E+02 Hartree= 1.87321647E+02 xc= -2.81616595E+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= 1.31314962E+01 enl1= 7.14266042E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.37801036E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 2.81107598E+02 fr.nonlo= -2.54438430E+01 Ewald= 8.47640196E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -6.51760132E+01 frxc 2 = 1.25332085E+02
|
|
Resulting in :
|
|
2DEtotal= 0.6278281037E+02 Ha. Also 2DEtotal= 0.170840715287E+04 eV
|
|
(2DErelax= -3.3780103568E+02 Ha. 2DEnonrelax= 4.0058384605E+02 Ha)
|
|
( non-var. 2DEtotal : 6.2782768955E+01 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 84.7640196433 0.0000000000
|
|
1 1 2 1 75.6893710659 0.0000000000
|
|
1 1 3 1 75.6893710659 0.0000000000
|
|
|
|
2 1 1 1 75.6893710659 0.0000000000
|
|
2 1 2 1 84.7640196433 -0.0000000000
|
|
2 1 3 1 75.6893710659 -0.0000000000
|
|
|
|
3 1 1 1 75.6893710659 0.0000000000
|
|
3 1 2 1 75.6893710659 -0.0000000000
|
|
3 1 3 1 84.7640196433 -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
|
|
|
|
2 2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -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
|
|
|
|
Frozen wf local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 281.1075977715 0.0000000000
|
|
1 1 2 1 140.5537988858 0.0000000000
|
|
1 1 3 1 140.5537988858 0.0000000000
|
|
|
|
2 1 1 1 140.5537988858 0.0000000000
|
|
2 1 2 1 281.1075977715 0.0000000000
|
|
2 1 3 1 140.5537988858 0.0000000000
|
|
|
|
3 1 1 1 140.5537988858 0.0000000000
|
|
3 1 2 1 140.5537988858 0.0000000000
|
|
3 1 3 1 281.1075977715 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
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 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
|
|
|
|
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 -25.4438430432 0.0000000000
|
|
1 1 2 1 -12.7219215216 0.0000000000
|
|
1 1 3 1 -12.7219215216 0.0000000000
|
|
|
|
2 1 1 1 -12.7219215216 0.0000000000
|
|
2 1 2 1 -25.4438430432 0.0000000000
|
|
2 1 3 1 -12.7219215216 0.0000000000
|
|
|
|
3 1 1 1 -12.7219215216 0.0000000000
|
|
3 1 2 1 -12.7219215216 0.0000000000
|
|
3 1 3 1 -25.4438430432 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
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 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
|
|
|
|
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 -65.1760132285 0.0000000000
|
|
1 1 2 1 -32.5880066142 0.0000000000
|
|
1 1 3 1 -32.5880066142 0.0000000000
|
|
|
|
2 1 1 1 -32.5880066142 0.0000000000
|
|
2 1 2 1 -65.1760132285 0.0000000000
|
|
2 1 3 1 -32.5880066142 0.0000000000
|
|
|
|
3 1 1 1 -32.5880066142 0.0000000000
|
|
3 1 2 1 -32.5880066142 -0.0000000000
|
|
3 1 3 1 -65.1760132285 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
|
|
|
|
2 2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -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
|
|
|
|
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 1 125.3320849089 0.0000000000
|
|
1 1 2 1 62.6660424544 0.0000000000
|
|
1 1 3 1 62.6660424544 0.0000000000
|
|
|
|
2 1 1 1 62.6660424544 0.0000000000
|
|
2 1 2 1 125.3320849089 0.0000000000
|
|
2 1 3 1 62.6660424544 0.0000000000
|
|
|
|
3 1 1 1 62.6660424544 0.0000000000
|
|
3 1 2 1 62.6660424544 0.0000000000
|
|
3 1 3 1 125.3320849089 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
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 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
|
|
|
|
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 -373.5143792184 0.0000000050
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -223.8132372535 0.0000000048
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -223.8132372535 0.0000000048
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -0.0000000018 -0.0000000015
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000019 -0.0000000016
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000019 -0.0000000016
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 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 35.7133021215 0.0000000004
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 22.1309344289 0.0000000003
|
|
2 1 2 1 0.0000000000 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 22.1309344289 0.0000000003
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -0.0000000030 -0.0000000017
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000029 -0.0000000016
|
|
2 2 2 1 0.0000000000 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000029 -0.0000000016
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 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 62.7827689551 0.0000000000
|
|
1 1 2 1 31.9169814457 0.0000000000
|
|
1 1 3 1 31.9169814457 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 31.9169814457 0.0000000000
|
|
2 1 2 1 62.7827689551 0.0000000000
|
|
2 1 3 1 31.9169814457 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 31.9169814457 0.0000000000
|
|
3 1 2 1 31.9169814457 0.0000000000
|
|
3 1 3 1 62.7827689551 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
|
|
|
|
2 2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -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
|
|
|
|
|
|
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 2.0388386572 0.0000000000
|
|
1 1 2 1 0.0172125939 0.0000000000
|
|
1 1 3 1 0.0172125939 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 0.0172125939 0.0000000000
|
|
2 1 2 1 2.0388386572 0.0000000000
|
|
2 1 3 1 0.0172125939 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 0.0172125939 0.0000000000
|
|
3 1 2 1 0.0172125939 0.0000000000
|
|
3 1 3 1 2.0388386572 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
|
|
|
|
2 2 1 1 -0.0000000000 0.0000000000
|
|
2 2 2 1 -0.0000000000 -0.0000000000
|
|
2 2 3 1 -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
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 8.325501E-03 8.325501E-03
|
|
8.431158E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 1.827236E+03 1.827236E+03
|
|
- 1.850425E+03
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.8148071051E+00 7.8148071051E+00 7.8148071051E+00 Bohr
|
|
amu 2.43000000E+01 1.60000000E+01
|
|
asr 0
|
|
chneut 0
|
|
diemac1 1.00000000E+06
|
|
diemac2 1.00000000E+06
|
|
diemac3 1.00000000E+06
|
|
diemac4 2.00000000E+00
|
|
diemac5 2.00000000E+00
|
|
diemix1 1.00000000E+00
|
|
diemix2 1.00000000E+00
|
|
diemix3 1.00000000E+00
|
|
diemix4 9.00000000E-01
|
|
diemix5 9.00000000E-01
|
|
ecut 4.50000000E+00 Hartree
|
|
etotal1 -1.5700585646E+01
|
|
etotal4 6.2782810373E+01
|
|
etotal5 6.2782810373E+01
|
|
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
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 0
|
|
getden5 0
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 2
|
|
getwfk4 2
|
|
getwfk5 2
|
|
getwfq1 0
|
|
getwfq2 0
|
|
getwfq3 0
|
|
getwfq4 3
|
|
getwfq5 3
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 7
|
|
iscf5 7
|
|
jdtset 1 2 3 4 5
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.56296142E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkmem5 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mkqmem5 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
P mk1mem5 32
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
ndtset 5
|
|
ngfft 12 12 12
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nkpt5 32
|
|
nloc_alg 3
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nstep 40
|
|
nsym 48
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtvol1 0
|
|
prtvol2 0
|
|
prtvol3 0
|
|
prtvol4 10
|
|
prtvol5 10
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
qpt5 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
rfatpol1 1 2
|
|
rfatpol2 1 2
|
|
rfatpol3 1 2
|
|
rfatpol4 1 2
|
|
rfatpol5 1 1
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 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
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
strten1 5.2585484502E-03 5.2585484502E-03 5.2585484502E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1
|
|
0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -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 0 1 0 -1 1 0 0 1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
|
|
0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1
|
|
0 0 -1 0 -1 0 -1 0 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
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1
|
|
0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1
|
|
-1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1
|
|
0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 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 0 -1 0 1 -1 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 1 0 1 0 1 0 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
|
|
tolwfr1 1.00000000E-22
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 1.00000000E-10
|
|
tolwfr5 1.00000000E-10
|
|
typat1 1 2
|
|
typat2 1 2
|
|
typat3 1 2
|
|
typat4 1 2
|
|
typat5 2 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
xangst5 2.0677089048E+00 2.0677089048E+00 2.0677089048E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
xcart5 3.9074035525E+00 3.9074035525E+00 3.9074035525E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred5 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
znucl 12.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 20 WARNINGs and 20 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.0 wall= 2.3
|