mirror of https://github.com/abinit/abinit.git
2886 lines
139 KiB
Plaintext
2886 lines
139 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 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t77/t77.abi
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- output file -> t77.abo
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- root for input files -> t77i
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- root for output files -> t77o
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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 = 4
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lnmax = 4 mgfft = 16 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 = 9 mffmem = 1 mkmem = 2
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mpw = 150 nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 2.324 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.033 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 = 4
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lnmax = 4 mgfft = 16 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 = 8 mffmem = 1 mkmem = 16
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mpw = 150 nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.116 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 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 (RF).
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intxc = 0 iscf = 7 lmnmax = 4 lnmax = 4
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mgfft = 16 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 = 8 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 150
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.831 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 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 = 4 lnmax = 4
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mgfft = 16 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 = 8 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 150
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.831 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0334455587E+01 1.0334455587E+01 1.0334455587E+01 Bohr
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amu 1.37327000E+02 1.59994000E+01
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asr 0
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chneut 0
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diemac 1.20000000E+01
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ecut 5.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 3
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getddk4 3
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getden1 0
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getden2 -1
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getden3 0
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getden4 0
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getwfk1 0
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getwfk2 -1
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getwfk3 2
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getwfk4 2
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iscf1 7
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iscf2 -2
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iscf3 7
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iscf4 7
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ixc 3
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jdtset 1 2 3 4
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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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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 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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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 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-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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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 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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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 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-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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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 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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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 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-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 2
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kptopt3 2
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kptopt4 2
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.06689112E+01
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P mkmem1 2
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P mkmem2 16
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P mkmem3 16
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P mkmem4 16
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P mkqmem1 2
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P mkqmem2 16
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P mkqmem3 16
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P mkqmem4 16
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P mk1mem1 2
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P mk1mem2 16
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P mk1mem3 16
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P mk1mem4 16
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natom 2
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nband1 9
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nband2 8
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nband3 8
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nband4 8
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ndtset 4
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ngfft 16 16 16
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nkpt1 2
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nkpt2 16
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nkpt3 16
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nkpt4 16
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nstep 100
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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 2.000000 2.000000
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2.000000 2.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000
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optdriver1 0
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optdriver2 0
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optdriver3 1
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optdriver4 1
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prtbbb 1
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prtpot1 0
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prtpot2 0
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prtpot3 1
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prtpot4 1
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rfelfd1 0
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rfelfd2 0
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rfelfd3 2
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rfelfd4 3
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rfphon1 0
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rfphon2 0
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rfphon3 0
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rfphon4 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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toldfe1 1.00000000E-10 Hartree
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toldfe2 0.00000000E+00 Hartree
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toldfe3 0.00000000E+00 Hartree
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toldfe4 1.00000000E-10 Hartree
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-20
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tolwfr3 1.00000000E-20
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tolwfr4 0.00000000E+00
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typat 1 2
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wtk1 0.75000 0.25000
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wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.7343791799E+00 2.7343791799E+00 2.7343791799E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.1672277935E+00 5.1672277935E+00 5.1672277935E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 56.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1672278 5.1672278 G(1)= -0.0967637 0.0967637 0.0967637
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R(2)= 5.1672278 0.0000000 5.1672278 G(2)= 0.0967637 -0.0967637 0.0967637
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R(3)= 5.1672278 5.1672278 0.0000000 G(3)= 0.0967637 0.0967637 -0.0967637
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Unit cell volume ucvol= 2.7593248E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.17519
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/56ba.psp_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/56ba.psp_mod
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- Barium.ion 5s2.5p6.6s0.5d0 rcs=rcp=rcd=1.7 ecut=22/28
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- 56.00000 10.00000 940000 znucl, zion, pspdat
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4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0.000 0.000 2 1.6965489 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 2 1.6965489 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 1.6965489 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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pspatm : epsatm= 43.25917021
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--- l ekb(1:nproj) -->
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0 -9.646692 27.266828
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1 -6.938476 21.148499
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
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- 1.65bohr 35 hartree exncc psp for oxygen with core 19 june 1992
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- 8.00000 6.00000 920619 znucl, zion, pspdat
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4 3 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 0.000 0.000 2 1.6491622 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1.00000000000000 0.95000909444395 0.44408665956870 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.15255884
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--- l ekb(1:nproj) -->
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0 7.721978 -1.904542
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pspatm: atomic psp has been read and splines computed
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7.10587665E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 146.250 146.234
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================================================================================
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|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -38.515552947404 -3.852E+01 4.378E-03 2.644E+02
|
|
ETOT 2 -38.974862315076 -4.593E-01 8.873E-04 1.448E+02
|
|
ETOT 3 -39.290601170898 -3.157E-01 5.253E-03 1.794E+00
|
|
ETOT 4 -39.296089907126 -5.489E-03 9.738E-05 3.711E-01
|
|
ETOT 5 -39.297051758684 -9.619E-04 1.003E-05 1.882E-03
|
|
ETOT 6 -39.297056202338 -4.444E-06 3.736E-08 1.132E-05
|
|
ETOT 7 -39.297056234416 -3.208E-08 1.731E-09 5.275E-08
|
|
ETOT 8 -39.297056234480 -6.397E-11 3.550E-11 7.183E-09
|
|
ETOT 9 -39.297056234499 -1.892E-11 2.410E-12 1.055E-10
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.892E-11 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.23917073E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.23917073E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.23917073E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1672278, 5.1672278, ]
|
|
- [ 5.1672278, 0.0000000, 5.1672278, ]
|
|
- [ 5.1672278, 5.1672278, 0.0000000, ]
|
|
lattice_lengths: [ 7.30756, 7.30756, 7.30756, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7593248E+02
|
|
convergence: {deltae: -1.892E-11, res2: 1.055E-10, residm: 2.410E-12, diffor: null, }
|
|
etotal : -3.92970562E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.00057737E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.23917073E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.23917073E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.23917073E-03, ]
|
|
pressure_GPa: -1.5414E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ba]
|
|
- [ 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 4.98737792
|
|
2 2.00000 5.46690550
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.653E-14; max= 24.103E-13
|
|
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 2.73437917991299 2.73437917991299 2.73437917991299
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.334455587000 10.334455587000 10.334455587000 bohr
|
|
= 5.468758359826 5.468758359826 5.468758359826 angstroms
|
|
prteigrs : about to open file t77o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.20006 Average Vxc (hartree)= -0.39124
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 9, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.86949 -0.63494 -0.19899 -0.17406 -0.16281 0.17584 0.18766 0.20006
|
|
0.33198
|
|
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 : 1.24524501794803E+01
|
|
hartree : 4.11090926744727E+00
|
|
xc : -6.92381014686407E+00
|
|
Ewald energy : -3.64948681578368E+01
|
|
psp_core : 2.57522302062507E+00
|
|
local_psp : -1.72437497143024E+01
|
|
non_local_psp : 2.22678931695182E+00
|
|
total_energy : -3.92970562344987E+01
|
|
total_energy_eV : -1.06932728176495E+03
|
|
band_energy : -2.96504606519622E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.23917073E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.23917073E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.23917073E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5414E+02 GPa]
|
|
- sigma(1 1)= 1.54141699E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.54141699E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.54141699E+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: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1672278 5.1672278 G(1)= -0.0967637 0.0967637 0.0967637
|
|
R(2)= 5.1672278 0.0000000 5.1672278 G(2)= 0.0967637 -0.0967637 0.0967637
|
|
R(3)= 5.1672278 5.1672278 0.0000000 G(3)= 0.0967637 0.0967637 -0.0967637
|
|
Unit cell volume ucvol= 2.7593248E+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= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.17519
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t77o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t77o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
3.88E-21 9.63E-21 6.45E-21 5.20E-22 1.54E-21 3.25E-21 2.91E-21 5.72E-21
|
|
-8.6949E-01 -6.3494E-01 -1.9899E-01 -1.7406E-01 -1.6281E-01 1.7584E-01
|
|
1.8766E-01 2.0006E-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, 5.1672278, 5.1672278, ]
|
|
- [ 5.1672278, 0.0000000, 5.1672278, ]
|
|
- [ 5.1672278, 5.1672278, 0.0000000, ]
|
|
lattice_lengths: [ 7.30756, 7.30756, 7.30756, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7593248E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.631E-21, diffor: 0.000E+00, }
|
|
etotal : -3.92970562E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.00057737E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ba]
|
|
- [ 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 4.98737792
|
|
2 2.00000 5.46690550
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.165E-22; max= 96.312E-22
|
|
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 2.73437917991299 2.73437917991299 2.73437917991299
|
|
length scales= 10.334455587000 10.334455587000 10.334455587000 bohr
|
|
= 5.468758359826 5.468758359826 5.468758359826 angstroms
|
|
prteigrs : about to open file t77o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 16 k points:
|
|
kpt# 1, nband= 8, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.86949 -0.63494 -0.19899 -0.17406 -0.16281 0.17584 0.18766 0.20006
|
|
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: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1672278 5.1672278 G(1)= -0.0967637 0.0967637 0.0967637
|
|
R(2)= 5.1672278 0.0000000 5.1672278 G(2)= 0.0967637 -0.0967637 0.0967637
|
|
R(3)= 5.1672278 5.1672278 0.0000000 G(3)= 0.0967637 0.0967637 -0.0967637
|
|
Unit cell volume ucvol= 2.7593248E+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= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.17519
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -15.451593764126 -1.545E+01 3.625E-02 0.000E+00
|
|
ETOT 2 -15.468106728688 -1.651E-02 4.477E-04 0.000E+00
|
|
ETOT 3 -15.468243747280 -1.370E-04 1.964E-06 0.000E+00
|
|
ETOT 4 -15.468245470468 -1.723E-06 6.653E-08 0.000E+00
|
|
ETOT 5 -15.468245494483 -2.401E-08 3.329E-10 0.000E+00
|
|
ETOT 6 -15.468245494831 -3.477E-10 1.313E-11 0.000E+00
|
|
ETOT 7 -15.468245494836 -5.178E-12 6.752E-14 0.000E+00
|
|
ETOT 8 -15.468245494836 -6.040E-14 2.801E-15 0.000E+00
|
|
ETOT 9 -15.468245494836 -5.329E-15 1.469E-17 0.000E+00
|
|
ETOT 10 -15.468245494836 7.105E-15 6.232E-19 0.000E+00
|
|
ETOT 11 -15.468245494836 -7.105E-15 9.893E-21 0.000E+00
|
|
|
|
At SCF step 11 max residual= 9.89E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.324E-22; max= 98.933E-22
|
|
dfpt_looppert : ek2= 3.5485895017E+01
|
|
f-sum rule ratio= 8.2265810901E-01
|
|
prteigrs : about to open file t77t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00358 -0.02673 0.09975 0.06782 0.08905 -0.25415 -0.29869 -0.35028
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.15838021E+01 eigvalue= -1.76124385E+00 local= -1.54955536E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.91927593E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.14124076E+00 enl1= -1.74373170E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.54682455E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1546824549E+02 Ha. Also 2DEtotal= -0.420912365801E+03 eV
|
|
( non-var. 2DEtotal : -1.5468245495E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -15.451598239124 -1.545E+01 3.625E-02 0.000E+00
|
|
ETOT 2 -15.468106748428 -1.651E-02 4.477E-04 0.000E+00
|
|
ETOT 3 -15.468243747144 -1.370E-04 1.964E-06 0.000E+00
|
|
ETOT 4 -15.468245470291 -1.723E-06 6.653E-08 0.000E+00
|
|
ETOT 5 -15.468245494305 -2.401E-08 3.329E-10 0.000E+00
|
|
ETOT 6 -15.468245494653 -3.477E-10 1.313E-11 0.000E+00
|
|
ETOT 7 -15.468245494658 -5.164E-12 6.752E-14 0.000E+00
|
|
ETOT 8 -15.468245494658 -5.862E-14 2.801E-15 0.000E+00
|
|
ETOT 9 -15.468245494658 0.000E+00 1.469E-17 0.000E+00
|
|
ETOT 10 -15.468245494658 -3.553E-15 6.232E-19 0.000E+00
|
|
ETOT 11 -15.468245494658 -1.599E-14 9.763E-21 0.000E+00
|
|
|
|
At SCF step 11 max residual= 9.76E-21 < tolwfr= 1.00E-20 =>converged.
|
|
-open ddk wf file :t77o_DS3_1WF7
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.850E-22; max= 97.630E-22
|
|
dfpt_looppert : ek2= 3.5485895017E+01
|
|
f-sum rule ratio= 8.2265810900E-01
|
|
prteigrs : about to open file t77t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.00876 -0.01287 0.04011 0.05983 -0.03578 0.14868 0.20384 -0.13787
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.15838021E+01 eigvalue= -1.76124385E+00 local= -1.54955536E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.91927593E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.14124076E+00 enl1= -1.74373170E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.54682455E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1546824549E+02 Ha. Also 2DEtotal= -0.420912365796E+03 eV
|
|
( non-var. 2DEtotal : -1.5468245494E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -15.451593754782 -1.545E+01 3.625E-02 0.000E+00
|
|
ETOT 2 -15.468106728308 -1.651E-02 4.477E-04 0.000E+00
|
|
ETOT 3 -15.468243746926 -1.370E-04 1.964E-06 0.000E+00
|
|
ETOT 4 -15.468245470114 -1.723E-06 6.653E-08 0.000E+00
|
|
ETOT 5 -15.468245494129 -2.401E-08 3.329E-10 0.000E+00
|
|
ETOT 6 -15.468245494477 -3.477E-10 1.313E-11 0.000E+00
|
|
ETOT 7 -15.468245494482 -5.166E-12 6.752E-14 0.000E+00
|
|
ETOT 8 -15.468245494482 -6.395E-14 2.801E-15 0.000E+00
|
|
ETOT 9 -15.468245494482 -2.309E-14 1.469E-17 0.000E+00
|
|
ETOT 10 -15.468245494482 -1.776E-15 6.232E-19 0.000E+00
|
|
ETOT 11 -15.468245494482 -5.329E-15 9.880E-21 0.000E+00
|
|
|
|
At SCF step 11 max residual= 9.88E-21 < tolwfr= 1.00E-20 =>converged.
|
|
-open ddk wf file :t77o_DS3_1WF7
|
|
-open ddk wf file :t77o_DS3_1WF8
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.319E-22; max= 98.795E-22
|
|
dfpt_looppert : ek2= 3.5485895017E+01
|
|
f-sum rule ratio= 8.2265810899E-01
|
|
prteigrs : about to open file t77t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 8, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.00617 0.01980 -0.06993 -0.06382 -0.02664 0.05273 0.04742 0.24407
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.15838021E+01 eigvalue= -1.76124385E+00 local= -1.54955536E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.91927593E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.14124076E+00 enl1= -1.74373170E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.54682455E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1546824549E+02 Ha. Also 2DEtotal= -0.420912365791E+03 eV
|
|
( non-var. 2DEtotal : -1.5468245494E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Band by band decomposition of the localisation tensor (bohr^2)
|
|
|
|
Localisation tensor (bohr^2) for band 1, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 0.4220788894 -0.0000000000
|
|
1 2 -0.0000000000 -0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 -0.0000000000 0.0000000000
|
|
2 2 0.4220788894 -0.0000000000
|
|
2 3 0.0000000000 -0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 0.4220788894 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0432083177 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 -0.0000000000 0.0000000000
|
|
2 1 0.0000000000 -0.0000000000
|
|
2 2 -0.0432083177 0.0000000000
|
|
2 3 -0.0000000000 -0.0000000000
|
|
3 1 -0.0000000000 -0.0000000000
|
|
3 2 -0.0000000000 0.0000000000
|
|
3 3 -0.0432083177 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0227887103 0.0000000000
|
|
1 2 0.0000000000 -0.0000000000
|
|
1 3 0.0000000000 -0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 -0.0227887103 -0.0000000000
|
|
2 3 -0.0000000000 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 -0.0000000000 -0.0000000000
|
|
3 3 -0.0227887103 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0149679567 0.0000000000
|
|
1 2 -0.0006936903 0.0000000028
|
|
1 3 -0.0000001513 0.0000000028
|
|
2 1 -0.0006936903 -0.0000000028
|
|
2 2 -0.0146755544 -0.0000000000
|
|
2 3 0.0006934756 -0.0000000018
|
|
3 1 -0.0000001513 -0.0000000028
|
|
3 2 0.0006934756 0.0000000018
|
|
3 3 -0.0143831924 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0126164034 -0.0000000000
|
|
1 2 0.0006936903 -0.0000000028
|
|
1 3 0.0000001513 -0.0000000028
|
|
2 1 0.0006936903 0.0000000028
|
|
2 2 -0.0129088058 -0.0000000000
|
|
2 3 -0.0006934756 0.0000000018
|
|
3 1 0.0000001513 0.0000000028
|
|
3 2 -0.0006934756 -0.0000000018
|
|
3 3 -0.0132011677 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0923142021 0.0000000000
|
|
1 2 -0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 -0.0000000000 -0.0000000000
|
|
2 2 -0.0923142020 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 -0.0000000000
|
|
3 2 0.0000000000 -0.0000000000
|
|
3 3 -0.0923142019 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1090693222 0.0000000000
|
|
1 2 -0.0154960829 -0.0000002155
|
|
1 3 -0.0000013478 -0.0000000664
|
|
2 1 -0.0154960829 0.0000002155
|
|
2 2 -0.1002911614 -0.0000000000
|
|
2 3 0.0154867636 0.0000004290
|
|
3 1 -0.0000013478 0.0000000664
|
|
3 2 0.0154867636 -0.0000004290
|
|
3 3 -0.0915244160 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 1, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0811872932 -0.0000000000
|
|
1 2 0.0154960829 0.0000002155
|
|
1 3 0.0000013478 0.0000000664
|
|
2 1 0.0154960829 -0.0000002155
|
|
2 2 -0.0899654540 0.0000000000
|
|
2 3 -0.0154867636 -0.0000004290
|
|
3 1 0.0000013478 -0.0000000664
|
|
3 2 -0.0154867636 0.0000004290
|
|
3 3 -0.0987321995 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0432083177 -0.0000000000
|
|
1 2 0.0000000000 -0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 -0.0432083177 0.0000000000
|
|
2 3 -0.0000000000 0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 -0.0000000000 -0.0000000000
|
|
3 3 -0.0432083177 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 1.0512665440 -0.0000000000
|
|
1 2 -0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 -0.0000000000 -0.0000000000
|
|
2 2 1.0512665440 -0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 -0.0000000000
|
|
3 2 0.0000000000 -0.0000000000
|
|
3 3 1.0512665440 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3711388777 -0.0000000000
|
|
1 2 -0.0000000000 0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 -0.0000000000 -0.0000000000
|
|
2 2 -0.3711388777 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 0.0000000000 -0.0000000000
|
|
3 3 -0.3711388776 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3353091711 -0.0000000000
|
|
1 2 -0.0433072607 0.0000001746
|
|
1 3 -0.0000094427 0.0000001745
|
|
2 1 -0.0433072607 -0.0000001746
|
|
2 2 -0.3170544191 -0.0000000000
|
|
2 3 0.0432938575 -0.0000001152
|
|
3 1 -0.0000094427 -0.0000001745
|
|
3 2 0.0432938575 0.0000001152
|
|
3 3 -0.2988021888 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.2828867405 -0.0000000000
|
|
1 2 0.0433072607 -0.0000001746
|
|
1 3 0.0000094427 -0.0000001745
|
|
2 1 0.0433072607 0.0000001746
|
|
2 2 -0.3011414925 -0.0000000000
|
|
2 3 -0.0432938575 0.0000001152
|
|
3 1 0.0000094427 0.0000001745
|
|
3 2 -0.0432938575 -0.0000001152
|
|
3 3 -0.3193937229 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0007125514 -0.0000000000
|
|
1 2 -0.0000000000 0.0000000000
|
|
1 3 -0.0000000000 0.0000000000
|
|
2 1 -0.0000000000 -0.0000000000
|
|
2 2 -0.0007125514 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 -0.0000000000 -0.0000000000
|
|
3 2 0.0000000000 -0.0000000000
|
|
3 3 -0.0007125514 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0007954695 0.0000000000
|
|
1 2 -0.0003525230 -0.0000000049
|
|
1 3 -0.0000000307 -0.0000000015
|
|
2 1 -0.0003525230 0.0000000049
|
|
2 2 -0.0005957736 -0.0000000000
|
|
2 3 0.0003523110 0.0000000098
|
|
3 1 -0.0000000307 0.0000000015
|
|
3 2 0.0003523110 -0.0000000098
|
|
3 3 -0.0003963374 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 2, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0021512975 -0.0000000000
|
|
1 2 0.0003525230 0.0000000049
|
|
1 3 0.0000000307 0.0000000015
|
|
2 1 0.0003525230 -0.0000000049
|
|
2 2 -0.0023509933 0.0000000000
|
|
2 3 -0.0003523110 -0.0000000098
|
|
3 1 0.0000000307 -0.0000000015
|
|
3 2 -0.0003523110 0.0000000098
|
|
3 3 -0.0025504295 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0227887103 -0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 -0.0000000000
|
|
2 2 -0.0227887103 -0.0000000000
|
|
2 3 -0.0000000000 -0.0000000000
|
|
3 1 0.0000000000 -0.0000000000
|
|
3 2 -0.0000000000 0.0000000000
|
|
3 3 -0.0227887103 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3711388777 0.0000000000
|
|
1 2 -0.0000000000 -0.0000000000
|
|
1 3 -0.0000000000 0.0000000000
|
|
2 1 -0.0000000000 0.0000000000
|
|
2 2 -0.3711388777 0.0000000000
|
|
2 3 0.0000000000 -0.0000000000
|
|
3 1 -0.0000000000 -0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 -0.3711388776 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 6.3001136844 0.0000000000
|
|
1 2 0.0000000007 -0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 0.0000000007 0.0000000000
|
|
2 2 6.3001136849 -0.0000000000
|
|
2 3 -0.0000000007 -0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 -0.0000000007 0.0000000000
|
|
3 3 6.3001136854 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -4.9370335862 -0.0000000000
|
|
1 2 -0.0012897972 0.0000000052
|
|
1 3 -0.0000002812 0.0000000052
|
|
2 1 -0.0012897972 -0.0000000052
|
|
2 2 -4.9364899155 -0.0000000000
|
|
2 3 0.0012893980 -0.0000000034
|
|
3 1 -0.0000002812 -0.0000000052
|
|
3 2 0.0012893980 0.0000000034
|
|
3 3 -4.9359463198 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0210350675 0.0000000000
|
|
1 2 0.0012897965 -0.0000000052
|
|
1 3 0.0000002812 -0.0000000052
|
|
2 1 0.0012897965 0.0000000052
|
|
2 2 -0.0215787388 -0.0000000000
|
|
2 3 -0.0012893974 0.0000000034
|
|
3 1 0.0000002812 0.0000000052
|
|
3 2 -0.0012893974 -0.0000000034
|
|
3 3 -0.0221223350 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0659349504 -0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 -0.0000000000
|
|
2 2 -0.0659349504 -0.0000000000
|
|
2 3 -0.0000000000 0.0000000000
|
|
3 1 0.0000000000 -0.0000000000
|
|
3 2 -0.0000000000 -0.0000000000
|
|
3 3 -0.0659349504 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0802137009 -0.0000000000
|
|
1 2 -0.0288825277 -0.0000004017
|
|
1 3 -0.0000025121 -0.0000001238
|
|
2 1 -0.0288825277 0.0000004017
|
|
2 2 -0.0638524387 0.0000000000
|
|
2 3 0.0288651578 0.0000007997
|
|
3 1 -0.0000025121 0.0000001238
|
|
3 2 0.0288651578 -0.0000007997
|
|
3 3 -0.0475124532 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 3, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1785574610 -0.0000000000
|
|
1 2 0.0288825277 0.0000004017
|
|
1 3 0.0000025121 0.0000001238
|
|
2 1 0.0288825277 -0.0000004017
|
|
2 2 -0.1949187231 0.0000000000
|
|
2 3 -0.0288651578 -0.0000007997
|
|
3 1 0.0000025121 -0.0000001238
|
|
3 2 -0.0288651578 0.0000007997
|
|
3 3 -0.2112587086 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0149679567 0.0000000000
|
|
1 2 -0.0006936903 -0.0000000028
|
|
1 3 -0.0000001513 -0.0000000028
|
|
2 1 -0.0006936903 0.0000000028
|
|
2 2 -0.0146755544 -0.0000000000
|
|
2 3 0.0006934756 0.0000000018
|
|
3 1 -0.0000001513 0.0000000028
|
|
3 2 0.0006934756 -0.0000000018
|
|
3 3 -0.0143831924 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3353091711 -0.0000000000
|
|
1 2 -0.0433072607 -0.0000001746
|
|
1 3 -0.0000094427 -0.0000001745
|
|
2 1 -0.0433072607 0.0000001746
|
|
2 2 -0.3170544191 -0.0000000000
|
|
2 3 0.0432938575 0.0000001152
|
|
3 1 -0.0000094427 0.0000001745
|
|
3 2 0.0432938575 -0.0000001152
|
|
3 3 -0.2988021888 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -4.9370335862 0.0000000000
|
|
1 2 -0.0012897972 -0.0000000052
|
|
1 3 -0.0000002812 -0.0000000052
|
|
2 1 -0.0012897972 0.0000000052
|
|
2 2 -4.9364899155 -0.0000000000
|
|
2 3 0.0012893980 0.0000000034
|
|
3 1 -0.0000002812 0.0000000052
|
|
3 2 0.0012893980 -0.0000000034
|
|
3 3 -4.9359463198 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 34.8765323142 0.0000000000
|
|
1 2 0.1399122236 0.0000000551
|
|
1 3 0.0000305065 0.0000000551
|
|
2 1 0.1399122236 -0.0000000551
|
|
2 2 34.8044103461 -0.0000000000
|
|
2 3 -0.1398689221 -0.0000000364
|
|
3 1 0.0000305065 -0.0000000551
|
|
3 2 -0.1398689221 0.0000000364
|
|
3 3 34.7322983408 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -28.1106980312 -0.0000000000
|
|
1 2 -0.0000000107 0.0000000000
|
|
1 3 -0.0000000000 0.0000000000
|
|
2 1 -0.0000000107 -0.0000000000
|
|
2 2 -28.1106980252 -0.0000000000
|
|
2 3 0.0000000107 0.0000000000
|
|
3 1 -0.0000000000 -0.0000000000
|
|
3 2 0.0000000107 -0.0000000000
|
|
3 3 -28.1106980192 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1873249850 0.0000000000
|
|
1 2 -0.0779904582 -0.0000003144
|
|
1 3 -0.0000170050 -0.0000003143
|
|
2 1 -0.0779904582 0.0000003144
|
|
2 2 -0.1544506713 -0.0000000000
|
|
2 3 0.0779663208 0.0000002075
|
|
3 1 -0.0000170050 0.0000003143
|
|
3 2 0.0779663208 -0.0000002075
|
|
3 3 -0.1215808987 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3215523034 0.0000000000
|
|
1 2 0.0567907144 0.0000001222
|
|
1 3 0.0292129697 0.0000008696
|
|
2 1 0.0567907144 -0.0000001222
|
|
2 2 -0.2482637489 0.0000000000
|
|
2 3 -0.0072188959 0.0000002933
|
|
3 1 0.0292129697 -0.0000008696
|
|
3 2 -0.0072188959 -0.0000002933
|
|
3 3 -0.2586571770 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 4, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1333857894 0.0000000000
|
|
1 2 -0.0237691863 0.0000001687
|
|
1 3 -0.0292057697 -0.0000005787
|
|
2 1 -0.0237691863 -0.0000001687
|
|
2 2 -0.1788360648 0.0000000000
|
|
2 3 -0.0257924124 -0.0000004853
|
|
3 1 -0.0292057697 0.0000005787
|
|
3 2 -0.0257924124 0.0000004853
|
|
3 3 -0.1406082032 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0126164034 0.0000000000
|
|
1 2 0.0006936903 0.0000000028
|
|
1 3 0.0000001513 0.0000000028
|
|
2 1 0.0006936903 -0.0000000028
|
|
2 2 -0.0129088058 0.0000000000
|
|
2 3 -0.0006934756 -0.0000000018
|
|
3 1 0.0000001513 -0.0000000028
|
|
3 2 -0.0006934756 0.0000000018
|
|
3 3 -0.0132011677 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.2828867405 -0.0000000000
|
|
1 2 0.0433072607 0.0000001746
|
|
1 3 0.0000094427 0.0000001745
|
|
2 1 0.0433072607 -0.0000001746
|
|
2 2 -0.3011414925 -0.0000000000
|
|
2 3 -0.0432938575 -0.0000001152
|
|
3 1 0.0000094427 -0.0000001745
|
|
3 2 -0.0432938575 0.0000001152
|
|
3 3 -0.3193937229 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0210350675 -0.0000000000
|
|
1 2 0.0012897965 0.0000000052
|
|
1 3 0.0000002812 0.0000000052
|
|
2 1 0.0012897965 -0.0000000052
|
|
2 2 -0.0215787388 -0.0000000000
|
|
2 3 -0.0012893974 -0.0000000034
|
|
3 1 0.0000002812 -0.0000000052
|
|
3 2 -0.0012893974 0.0000000034
|
|
3 3 -0.0221223350 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -28.1106980312 -0.0000000000
|
|
1 2 -0.0000000107 -0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 -0.0000000107 0.0000000000
|
|
2 2 -28.1106980252 0.0000000000
|
|
2 3 0.0000000107 -0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 0.0000000107 0.0000000000
|
|
3 3 -28.1106980192 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 30.0818819443 0.0000000000
|
|
1 2 -0.1399122015 -0.0000000551
|
|
1 3 -0.0000305065 -0.0000000551
|
|
2 1 -0.1399122015 0.0000000551
|
|
2 2 30.1540039011 -0.0000000000
|
|
2 3 0.1398689000 0.0000000364
|
|
3 1 -0.0000305065 0.0000000551
|
|
3 2 0.1398689000 -0.0000000364
|
|
3 3 30.2261158950 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.5350627156 0.0000000000
|
|
1 2 0.0779904582 0.0000003144
|
|
1 3 0.0000170050 0.0000003143
|
|
2 1 0.0779904582 -0.0000003144
|
|
2 2 -0.5679370290 0.0000000000
|
|
2 3 -0.0779663208 -0.0000002075
|
|
3 1 0.0000170050 -0.0000003143
|
|
3 2 -0.0779663208 0.0000002075
|
|
3 3 -0.6008068013 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1987132661 0.0000000000
|
|
1 2 -0.0258039916 0.0000008199
|
|
1 3 -0.0292102746 -0.0000005794
|
|
2 1 -0.0258039916 -0.0000008199
|
|
2 2 -0.2368953439 0.0000000000
|
|
2 3 -0.0237491917 -0.0000021686
|
|
3 1 -0.0292102746 0.0000005794
|
|
3 2 -0.0237491917 0.0000021686
|
|
3 3 -0.1914410925 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 5, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0768796724 0.0000000000
|
|
1 2 -0.0072175367 -0.0000011109
|
|
1 3 0.0292030746 0.0000002885
|
|
2 1 -0.0072175367 0.0000011109
|
|
2 2 -0.0665358740 0.0000000000
|
|
2 3 0.0567605001 0.0000023607
|
|
3 1 0.0292030746 -0.0000002885
|
|
3 2 0.0567605001 -0.0000023607
|
|
3 3 -0.1398245594 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0923142021 0.0000000000
|
|
1 2 -0.0000000000 -0.0000000000
|
|
1 3 0.0000000000 -0.0000000000
|
|
2 1 -0.0000000000 0.0000000000
|
|
2 2 -0.0923142020 0.0000000000
|
|
2 3 0.0000000000 -0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 -0.0923142019 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0007125514 -0.0000000000
|
|
1 2 -0.0000000000 -0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 -0.0000000000 0.0000000000
|
|
2 2 -0.0007125514 -0.0000000000
|
|
2 3 0.0000000000 -0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 -0.0007125514 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0659349504 -0.0000000000
|
|
1 2 0.0000000000 -0.0000000000
|
|
1 3 0.0000000000 -0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 -0.0659349504 0.0000000000
|
|
2 3 -0.0000000000 -0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 -0.0000000000 0.0000000000
|
|
3 3 -0.0659349504 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1873249850 0.0000000000
|
|
1 2 -0.0779904582 0.0000003144
|
|
1 3 -0.0000170050 0.0000003143
|
|
2 1 -0.0779904582 -0.0000003144
|
|
2 2 -0.1544506713 0.0000000000
|
|
2 3 0.0779663208 -0.0000002075
|
|
3 1 -0.0000170050 -0.0000003143
|
|
3 2 0.0779663208 0.0000002075
|
|
3 3 -0.1215808987 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.5350627156 0.0000000000
|
|
1 2 0.0779904582 -0.0000003144
|
|
1 3 0.0000170050 -0.0000003143
|
|
2 1 0.0779904582 0.0000003144
|
|
2 2 -0.5679370290 0.0000000000
|
|
2 3 -0.0779663208 0.0000002075
|
|
3 1 0.0000170050 0.0000003143
|
|
3 2 -0.0779663208 -0.0000002075
|
|
3 3 -0.6008068013 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 246.0154474138 -0.0000000000
|
|
1 2 0.0000001186 -0.0000000000
|
|
1 3 0.0000000000 -0.0000000000
|
|
2 1 0.0000001186 0.0000000000
|
|
2 2 246.0154472665 -0.0000000000
|
|
2 3 -0.0000001185 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 -0.0000001185 -0.0000000000
|
|
3 3 246.0154471194 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -197.9727617993 0.0000000000
|
|
1 2 -37.4245332239 -0.0005205636
|
|
1 3 -0.0032550128 -0.0001603563
|
|
2 1 -37.4245332239 0.0005205636
|
|
2 2 -176.7726575705 -0.0000000000
|
|
2 3 37.4020261311 0.0010361595
|
|
3 1 -0.0032550128 0.0001603563
|
|
3 2 37.4020261311 -0.0010361595
|
|
3 3 -155.6001224223 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 6, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -46.1061886234 0.0000000000
|
|
1 2 37.4245331052 0.0005205636
|
|
1 3 0.0032550128 0.0001603563
|
|
2 1 37.4245331052 -0.0005205636
|
|
2 2 -67.3062927055 0.0000000000
|
|
2 3 -37.4020260127 -0.0010361595
|
|
3 1 0.0032550128 -0.0001603563
|
|
3 2 -37.4020260127 0.0010361595
|
|
3 3 -88.4788277071 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1090693222 0.0000000000
|
|
1 2 -0.0154960829 0.0000002155
|
|
1 3 -0.0000013478 0.0000000664
|
|
2 1 -0.0154960829 -0.0000002155
|
|
2 2 -0.1002911614 -0.0000000000
|
|
2 3 0.0154867636 -0.0000004290
|
|
3 1 -0.0000013478 -0.0000000664
|
|
3 2 0.0154867636 0.0000004290
|
|
3 3 -0.0915244160 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0007954695 -0.0000000000
|
|
1 2 -0.0003525230 0.0000000049
|
|
1 3 -0.0000000307 0.0000000015
|
|
2 1 -0.0003525230 -0.0000000049
|
|
2 2 -0.0005957736 -0.0000000000
|
|
2 3 0.0003523110 -0.0000000098
|
|
3 1 -0.0000000307 -0.0000000015
|
|
3 2 0.0003523110 0.0000000098
|
|
3 3 -0.0003963374 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0802137009 0.0000000000
|
|
1 2 -0.0288825277 0.0000004017
|
|
1 3 -0.0000025121 0.0000001238
|
|
2 1 -0.0288825277 -0.0000004017
|
|
2 2 -0.0638524387 0.0000000000
|
|
2 3 0.0288651578 -0.0000007997
|
|
3 1 -0.0000025121 -0.0000001238
|
|
3 2 0.0288651578 0.0000007997
|
|
3 3 -0.0475124532 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.3215523034 -0.0000000000
|
|
1 2 0.0567907144 -0.0000001222
|
|
1 3 0.0292129697 -0.0000008696
|
|
2 1 0.0567907144 0.0000001222
|
|
2 2 -0.2482637489 0.0000000000
|
|
2 3 -0.0072188959 -0.0000002933
|
|
3 1 0.0292129697 0.0000008696
|
|
3 2 -0.0072188959 0.0000002933
|
|
3 3 -0.2586571770 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1987132661 0.0000000000
|
|
1 2 -0.0258039916 -0.0000008199
|
|
1 3 -0.0292102746 0.0000005794
|
|
2 1 -0.0258039916 0.0000008199
|
|
2 2 -0.2368953439 0.0000000000
|
|
2 3 -0.0237491917 0.0000021686
|
|
3 1 -0.0292102746 -0.0000005794
|
|
3 2 -0.0237491917 -0.0000021686
|
|
3 3 -0.1914410925 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -197.9727617993 0.0000000000
|
|
1 2 -37.4245332239 0.0005205636
|
|
1 3 -0.0032550128 0.0001603563
|
|
2 1 -37.4245332239 -0.0005205636
|
|
2 2 -176.7726575705 -0.0000000000
|
|
2 3 37.4020261311 -0.0010361595
|
|
3 1 -0.0032550128 -0.0001603563
|
|
3 2 37.4020261311 0.0010361595
|
|
3 3 -155.6001224223 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 209.6981839587 0.0000000000
|
|
1 2 37.4965339846 0.0005197483
|
|
1 3 0.0032612751 0.0001601051
|
|
2 1 37.4965339846 -0.0005197483
|
|
2 2 188.3901664278 0.0000000000
|
|
2 3 -37.4739835908 -0.0010345367
|
|
3 1 0.0032612751 -0.0001601051
|
|
3 2 -37.4739835908 0.0010345367
|
|
3 3 167.1098583107 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 7, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -9.0778045868 -0.0000000000
|
|
1 2 0.0000000048 0.0000000000
|
|
1 3 -0.0000000000 -0.0000000000
|
|
2 1 0.0000000048 -0.0000000000
|
|
2 2 -9.0778045980 -0.0000000000
|
|
2 3 -0.0000000047 -0.0000000000
|
|
3 1 -0.0000000000 0.0000000000
|
|
3 2 -0.0000000047 0.0000000000
|
|
3 3 -9.0778046091 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 1 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0811872932 0.0000000000
|
|
1 2 0.0154960829 -0.0000002155
|
|
1 3 0.0000013478 -0.0000000664
|
|
2 1 0.0154960829 0.0000002155
|
|
2 2 -0.0899654540 -0.0000000000
|
|
2 3 -0.0154867636 0.0000004290
|
|
3 1 0.0000013478 0.0000000664
|
|
3 2 -0.0154867636 -0.0000004290
|
|
3 3 -0.0987321995 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 2 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0021512975 0.0000000000
|
|
1 2 0.0003525230 -0.0000000049
|
|
1 3 0.0000000307 -0.0000000015
|
|
2 1 0.0003525230 0.0000000049
|
|
2 2 -0.0023509933 -0.0000000000
|
|
2 3 -0.0003523110 0.0000000098
|
|
3 1 0.0000000307 0.0000000015
|
|
3 2 -0.0003523110 -0.0000000098
|
|
3 3 -0.0025504295 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 3 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1785574610 0.0000000000
|
|
1 2 0.0288825277 -0.0000004017
|
|
1 3 0.0000025121 -0.0000001238
|
|
2 1 0.0288825277 0.0000004017
|
|
2 2 -0.1949187231 -0.0000000000
|
|
2 3 -0.0288651578 0.0000007997
|
|
3 1 0.0000025121 0.0000001238
|
|
3 2 -0.0288651578 -0.0000007997
|
|
3 3 -0.2112587086 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 4 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.1333857894 0.0000000000
|
|
1 2 -0.0237691863 -0.0000001687
|
|
1 3 -0.0292057697 0.0000005787
|
|
2 1 -0.0237691863 0.0000001687
|
|
2 2 -0.1788360648 0.0000000000
|
|
2 3 -0.0257924124 0.0000004853
|
|
3 1 -0.0292057697 -0.0000005787
|
|
3 2 -0.0257924124 -0.0000004853
|
|
3 3 -0.1406082032 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 5 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -0.0768796724 -0.0000000000
|
|
1 2 -0.0072175367 0.0000011109
|
|
1 3 0.0292030746 -0.0000002885
|
|
2 1 -0.0072175367 -0.0000011109
|
|
2 2 -0.0665358740 0.0000000000
|
|
2 3 0.0567605001 -0.0000023607
|
|
3 1 0.0292030746 0.0000002885
|
|
3 2 0.0567605001 0.0000023607
|
|
3 3 -0.1398245594 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 6 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -46.1061886234 0.0000000000
|
|
1 2 37.4245331052 -0.0005205636
|
|
1 3 0.0032550128 -0.0001603563
|
|
2 1 37.4245331052 0.0005205636
|
|
2 2 -67.3062927055 0.0000000000
|
|
2 3 -37.4020260127 0.0010361595
|
|
3 1 0.0032550128 0.0001603563
|
|
3 2 -37.4020260127 -0.0010361595
|
|
3 3 -88.4788277071 0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 7 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 -9.0778045868 -0.0000000000
|
|
1 2 0.0000000048 -0.0000000000
|
|
1 3 -0.0000000000 0.0000000000
|
|
2 1 0.0000000048 0.0000000000
|
|
2 2 -9.0778045980 -0.0000000000
|
|
2 3 -0.0000000047 0.0000000000
|
|
3 1 -0.0000000000 -0.0000000000
|
|
3 2 -0.0000000047 -0.0000000000
|
|
3 3 -9.0778046091 -0.0000000000
|
|
|
|
Localisation tensor (bohr^2) for band 8, 8 in cartesian coordinates
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 57.2073798416 -0.0000000000
|
|
1 2 -37.4965338755 -0.0005197483
|
|
1 3 -0.0032612750 -0.0001601051
|
|
2 1 -37.4965338755 0.0005197483
|
|
2 2 78.5153972486 0.0000000000
|
|
2 3 37.4739834819 0.0010345367
|
|
3 1 -0.0032612750 0.0001601051
|
|
3 2 37.4739834819 -0.0010345367
|
|
3 3 99.7957052420 0.0000000000
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 0.8635373608 -0.0000000000
|
|
1 2 -0.0000000000 -0.0000000000
|
|
1 3 0.0000000000 -0.0000000000
|
|
2 1 -0.0000000000 0.0000000000
|
|
2 2 0.8635373608 0.0000000000
|
|
2 3 0.0000000000 -0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 0.8635373608 -0.0000000000
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1672278 5.1672278 G(1)= -0.0967637 0.0967637 0.0967637
|
|
R(2)= 5.1672278 0.0000000 5.1672278 G(2)= 0.0967637 -0.0967637 0.0967637
|
|
R(3)= 5.1672278 5.1672278 0.0000000 G(3)= 0.0967637 0.0967637 -0.0967637
|
|
Unit cell volume ucvol= 2.7593248E+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= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.17519
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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
|
|
3) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 6 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 129.32375182727 -4.432E+02 9.984E-01 3.351E+04
|
|
ETOT 2 9.2654313239143 -1.201E+02 3.044E-01 9.712E+02
|
|
ETOT 3 4.7357817761408 -4.530E+00 4.860E-03 9.519E+00
|
|
ETOT 4 4.7113142005512 -2.447E-02 3.201E-05 3.746E-02
|
|
ETOT 5 4.7111709450329 -1.433E-04 5.063E-07 1.130E-03
|
|
ETOT 6 4.7111667167017 -4.228E-06 2.139E-08 3.129E-05
|
|
ETOT 7 4.7111666201345 -9.657E-08 5.482E-10 2.537E-07
|
|
ETOT 8 4.7111666189446 -1.190E-09 2.159E-12 2.441E-09
|
|
ETOT 9 4.7111666189323 -1.228E-11 1.086E-13 6.323E-12
|
|
ETOT 10 4.7111666189325 1.137E-13 8.238E-16 2.452E-13
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 1.137E-13 < toldfe= 1.000E-10
|
|
-open ddk wf file :t77o_DS3_1WF7
|
|
-open ddk wf file :t77o_DS3_1WF8
|
|
-open ddk wf file :t77o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.017E-18; max= 82.383E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.71491566E+02 eigvalue= 4.52641368E+01 local= -4.06668248E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 5.40504358E+01 Hartree= 1.23821440E+02 xc= -4.15430725E+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= 3.75491833E+02 enl1= -1.18976575E+03
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.67857656E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -7.27634545E+01 fr.nonlo= 5.96693544E+02 Ewald= 4.86387329E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4711166619E+01 Ha. Also 2DEtotal= 0.128197363296E+03 eV
|
|
(2DErelax= -5.6785765566E+02 Ha. 2DEnonrelax= 5.7256882227E+02 Ha)
|
|
( non-var. 2DEtotal : 4.7111667321E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 6 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 301.98219114142 -2.764E+02 1.979E+00 5.507E+04
|
|
ETOT 2 80.742101063243 -2.212E+02 6.370E-01 1.134E+03
|
|
ETOT 3 75.069915912930 -5.672E+00 7.126E-03 5.319E+00
|
|
ETOT 4 75.051743672858 -1.817E-02 1.675E-04 9.825E-02
|
|
ETOT 5 75.051383814410 -3.599E-04 2.853E-06 9.913E-04
|
|
ETOT 6 75.051379407893 -4.407E-06 3.888E-08 6.109E-05
|
|
ETOT 7 75.051379183399 -2.245E-07 4.014E-10 1.345E-07
|
|
ETOT 8 75.051379182551 -8.476E-10 1.370E-11 3.534E-09
|
|
ETOT 9 75.051379182528 -2.296E-11 1.596E-13 8.293E-11
|
|
ETOT 10 75.051379182527 -1.023E-12 3.109E-15 4.704E-12
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 1.023E-12 < toldfe= 1.000E-10
|
|
-open ddk wf file :t77o_DS3_1WF7
|
|
-open ddk wf file :t77o_DS3_1WF8
|
|
-open ddk wf file :t77o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.310E-17; max= 31.094E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.94598929E+02 eigvalue= -1.54308087E+01 local= -1.76413783E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.14471260E+03 Hartree= 2.32471918E+02 xc= -5.17449376E+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= 1.98932082E+01 enl1= 1.37963551E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.03374528E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.26024901E+02 fr.nonlo= -7.07575364E+01 Ewald= 4.86387329E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.40267351E+01 frxc 2 = 8.85465447E+01
|
|
Resulting in :
|
|
2DEtotal= 0.7505137918E+02 Ha. Also 2DEtotal= 0.204225188816E+04 eV
|
|
(2DErelax= -5.0337452800E+02 Ha. 2DEnonrelax= 5.7842590718E+02 Ha)
|
|
( non-var. 2DEtotal : 7.5051380679E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t77o_DS3_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -64.935586511525 -6.494E+01 6.210E-01 1.524E+03
|
|
ETOT 2 -72.241139329089 -7.306E+00 1.621E-02 3.014E+01
|
|
ETOT 3 -72.416176511823 -1.750E-01 1.884E-04 3.417E-01
|
|
ETOT 4 -72.417260884800 -1.084E-03 2.722E-06 7.786E-03
|
|
ETOT 5 -72.417283189856 -2.231E-05 8.214E-08 1.634E-04
|
|
ETOT 6 -72.417283659680 -4.698E-07 9.839E-10 8.625E-07
|
|
ETOT 7 -72.417283663957 -4.277E-09 6.188E-11 4.321E-09
|
|
ETOT 8 -72.417283664001 -4.393E-11 5.246E-13 1.523E-10
|
|
ETOT 9 -72.417283664002 -1.009E-12 1.203E-14 2.013E-12
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.009E-12 < toldfe= 1.000E-10
|
|
-open ddk wf file :t77o_DS3_1WF7
|
|
-open ddk wf file :t77o_DS3_1WF8
|
|
-open ddk wf file :t77o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 93.079E-17; max= 12.029E-15
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.06358563E+02 eigvalue= -4.24360270E+01 local= -1.03358954E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -1.44834568E+02 Hartree= 1.24390474E+01 xc= -5.22855161E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.64320608E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.24172837E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.7241728366E+02 Ha. Also 2DEtotal= -0.197057450388E+04 eV
|
|
( non-var. 2DEtotal : -7.2417283990E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 4.7111667321 0.0000000000
|
|
1 1 2 1 2.3555833660 0.0000000000
|
|
1 1 3 1 2.3555833660 0.0000000000
|
|
1 1 1 2 -4.6516658981 0.0000000000
|
|
1 1 2 2 -2.3258329490 0.0000000000
|
|
1 1 3 2 -2.3258329490 0.0000000000
|
|
1 1 1 4 -40.8852961424 0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 2.3555833660 0.0000000000
|
|
2 1 2 1 4.7111667321 0.0000000000
|
|
2 1 3 1 2.3555833660 0.0000000000
|
|
2 1 1 2 -2.3258329490 0.0000000000
|
|
2 1 2 2 -4.6516658981 0.0000000000
|
|
2 1 3 2 -2.3258329490 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -40.8852961424 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 2.3555833660 0.0000000000
|
|
3 1 2 1 2.3555833660 0.0000000000
|
|
3 1 3 1 4.7111667321 0.0000000000
|
|
3 1 1 2 -2.3258329490 0.0000000000
|
|
3 1 2 2 -2.3258329490 0.0000000000
|
|
3 1 3 2 -4.6516658981 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 -40.8852961424 0.0000000000
|
|
|
|
1 2 1 1 -4.6516661673 0.0000000000
|
|
1 2 2 1 -2.3258330837 0.0000000000
|
|
1 2 3 1 -2.3258330837 0.0000000000
|
|
1 2 1 2 75.0513806793 0.0000000000
|
|
1 2 2 2 37.5256903397 0.0000000000
|
|
1 2 3 2 37.5256903397 0.0000000000
|
|
1 2 1 4 -41.8247013980 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -2.3258330837 0.0000000000
|
|
2 2 2 1 -4.6516661673 0.0000000000
|
|
2 2 3 1 -2.3258330837 0.0000000000
|
|
2 2 1 2 37.5256903397 0.0000000000
|
|
2 2 2 2 75.0513806793 0.0000000000
|
|
2 2 3 2 37.5256903397 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -41.8247013980 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -2.3258330837 0.0000000000
|
|
3 2 2 1 -2.3258330837 0.0000000000
|
|
3 2 3 1 -4.6516661673 0.0000000000
|
|
3 2 1 2 37.5256903397 0.0000000000
|
|
3 2 2 2 37.5256903397 0.0000000000
|
|
3 2 3 2 75.0513806793 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -41.8247013980 0.0000000000
|
|
|
|
1 4 1 1 -40.8852953390 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -41.8247013334 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 -0.0000000000 0.0000000000
|
|
1 4 1 4 -72.4172839898 0.0000000000
|
|
1 4 2 4 24.1390946633 0.0000000000
|
|
1 4 3 4 24.1390946633 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -40.8852953390 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -41.8247013334 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 24.1390946633 0.0000000000
|
|
2 4 2 4 -72.4172839898 0.0000000000
|
|
2 4 3 4 24.1390946633 0.0000000000
|
|
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -40.8852953390 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -41.8247013334 0.0000000000
|
|
3 4 1 4 24.1390946633 0.0000000000
|
|
3 4 2 4 24.1390946633 0.0000000000
|
|
3 4 3 4 -72.4172839898 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 0.0882232929 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0871090553 0.0000000000
|
|
1 1 2 2 -0.0000000000 0.0000000000
|
|
1 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 0.0000000000
|
|
2 1 2 1 0.0882232929 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0871090553 0.0000000000
|
|
2 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 -0.0000000000 0.0000000000
|
|
3 1 3 1 0.0882232929 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0871090553 0.0000000000
|
|
|
|
1 2 1 1 -0.0871090603 0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0000000000 0.0000000000
|
|
1 2 1 2 1.4054437722 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000000 0.0000000000
|
|
2 2 2 1 -0.0871090603 0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 1.4054437722 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -0.0000000000 0.0000000000
|
|
3 2 2 1 0.0000000000 0.0000000000
|
|
3 2 3 1 -0.0871090603 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 1.4054437722 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 3.9740173191 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 3.9740173191 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 3.9740173191 -0.0000000000
|
|
|
|
Band by band decomposition of the dielectric tensor
|
|
|
|
Vacuum polarization
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 1.0000000000 0.0000000000
|
|
1 4 2 4 0.0000000000 0.0000000000
|
|
1 4 3 4 0.0000000000 0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 0.0000000000
|
|
2 4 2 4 1.0000000000 0.0000000000
|
|
2 4 3 4 0.0000000000 0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 0.0000000000
|
|
3 4 2 4 0.0000000000 0.0000000000
|
|
3 4 3 4 1.0000000000 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 1
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 -0.0405762218 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 -0.0405762218 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 -0.0405762218 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 2
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 -0.1417375696 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 -0.1417375696 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 -0.1417375696 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 3
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 0.1290074752 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 0.1290074752 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 0.1290074752 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 4
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 0.0996829105 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 0.0996829105 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 0.0996829105 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 5
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 0.4095990468 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 0.4095990468 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 0.4095990468 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 6
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 0.1415514756 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 0.1415514756 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 0.1415514756 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 7
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 2.1363201201 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 2.1363201201 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 2.1363201201 -0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates, for band 8
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 0.2401700824 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 0.2401700824 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 0.2401700824 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 3.4929030192 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
1 2 1 4 -0.6566079708 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
3 2 1 4 -0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
2 1 2 4 3.4929030192 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -0.6566079708 0.0000000000
|
|
3 2 2 4 -0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 3.4929030192 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -0.6566079708 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 3.4929031470 0.0000000000
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 3.4929031470 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 3.4929031470 0.0000000000
|
|
|
|
1 4 1 2 -0.6566079606 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -0.6566079606 0.0000000000
|
|
3 4 2 2 -0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 -0.0000000000 0.0000000000
|
|
3 4 3 2 -0.6566079606 0.0000000000
|
|
|
|
|
|
|
|
Band by band decomposition of the Born effective charges
|
|
|
|
Ionic charges in cartesian coordinates
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 10.0000000000 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 10.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 10.0000000000 0.0000000000
|
|
|
|
1 4 1 2 6.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 6.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 6.0000000000 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 1
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 0.1004258939 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 0.1004258939 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 0.1004258939 0.0000000000
|
|
|
|
1 4 1 2 -1.9244308354 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -1.9244308354 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -1.9244308354 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 2
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -1.9152498564 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -1.9152498564 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -1.9152498564 0.0000000000
|
|
|
|
1 4 1 2 0.1369076177 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 0.1369076177 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 0.1369076177 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 3
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -1.1105666820 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -1.1105666820 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -1.1105666820 0.0000000000
|
|
|
|
1 4 1 2 -0.7165496085 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -0.7165496085 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -0.7165496085 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 4
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -2.4345259088 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -2.4345259088 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -2.4345259088 0.0000000000
|
|
|
|
1 4 1 2 -0.3242345736 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -0.3242345736 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -0.3242345736 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 5
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -2.8863071869 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -2.8863071869 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -2.8863071869 0.0000000000
|
|
|
|
1 4 1 2 1.5932952891 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 1.5932952891 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 1.5932952891 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 6
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 176.5298821916 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 176.5298821916 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 176.5298821916 0.0000000000
|
|
|
|
1 4 1 2 -185.8842816832 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -185.8842816832 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -185.8842816832 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 7
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -95.6134209352 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -95.6134209352 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -95.6134209352 0.0000000000
|
|
|
|
1 4 1 2 99.5292621092 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 99.5292621092 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 99.5292621092 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates, for band 8
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 -79.1773343549 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -79.1773343549 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -79.1773343549 0.0000000000
|
|
|
|
1 4 1 2 80.9334237114 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 80.9334237114 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 80.9334237114 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
5.750731E-04 5.750731E-04 5.750731E-04 6.943408E-03 6.943408E-03
|
|
6.943408E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.262139E+02 1.262139E+02 1.262139E+02 1.523902E+03 1.523902E+03
|
|
- 1.523902E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
5.750731E-04 5.750731E-04 9.348006E-04 6.943408E-03 6.943408E-03
|
|
6.956701E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.262139E+02 1.262139E+02 2.051650E+02 1.523902E+03 1.523902E+03
|
|
- 1.526819E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
5.750731E-04 5.750731E-04 9.348006E-04 6.943408E-03 6.943408E-03
|
|
6.956701E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.262139E+02 1.262139E+02 2.051650E+02 1.523902E+03 1.523902E+03
|
|
- 1.526819E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
5.750731E-04 5.750731E-04 9.348006E-04 6.943408E-03 6.943408E-03
|
|
6.956701E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.262139E+02 1.262139E+02 2.051650E+02 1.523902E+03 1.523902E+03
|
|
- 1.526819E+03
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0334455587E+01 1.0334455587E+01 1.0334455587E+01 Bohr
|
|
amu 1.37327000E+02 1.59994000E+01
|
|
asr 0
|
|
chneut 0
|
|
diemac 1.20000000E+01
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -3.9297056234E+01
|
|
etotal3 -1.5468245494E+01
|
|
etotal4 -7.2417283664E+01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 3
|
|
getddk4 3
|
|
getden1 0
|
|
getden2 -1
|
|
getden3 0
|
|
getden4 0
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 2
|
|
getwfk4 2
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
iscf4 7
|
|
ixc 3
|
|
jdtset 1 2 3 4
|
|
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
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
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
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
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
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
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
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
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
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
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
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.06689112E+01
|
|
P mkmem1 2
|
|
P mkmem2 16
|
|
P mkmem3 16
|
|
P mkmem4 16
|
|
P mkqmem1 2
|
|
P mkqmem2 16
|
|
P mkqmem3 16
|
|
P mkqmem4 16
|
|
P mk1mem1 2
|
|
P mk1mem2 16
|
|
P mk1mem3 16
|
|
P mk1mem4 16
|
|
natom 2
|
|
nband1 9
|
|
nband2 8
|
|
nband3 8
|
|
nband4 8
|
|
ndtset 4
|
|
ngfft 16 16 16
|
|
nkpt1 2
|
|
nkpt2 16
|
|
nkpt3 16
|
|
nkpt4 16
|
|
nstep 100
|
|
nsym 48
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
optdriver4 1
|
|
prtbbb 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
prtpot4 1
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 2
|
|
rfelfd4 3
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
strten1 5.2391707296E-03 5.2391707296E-03 5.2391707296E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
toldfe1 1.00000000E-10 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
toldfe4 1.00000000E-10 Hartree
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 1.00000000E-20
|
|
tolwfr4 0.00000000E+00
|
|
typat 1 2
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7343791799E+00 2.7343791799E+00 2.7343791799E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.1672277935E+00 5.1672277935E+00 5.1672277935E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 56.00000 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,
|
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- 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.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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|
-
|
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- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- 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.
|
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
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-
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- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
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- interatomic force constants from density-functional perturbation theory,
|
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- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [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,
|
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- 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
|
|
-
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- Proc. 0 individual time (sec): cpu= 3.1 wall= 3.1
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================================================================================
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Calculation completed.
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.Delivered 3 WARNINGs and 12 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 3.1 wall= 3.1
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