mirror of https://github.com/abinit/abinit.git
2316 lines
112 KiB
Plaintext
2316 lines
112 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 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t145/t145.abi
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- output file -> t145.abo
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- root for input files -> t145i
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- root for output files -> t145o
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 3 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 = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 158 nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 2.004 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = -3 lmnmax = 9 lnmax = 3
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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 = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 158
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.295 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.156 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = -3 lmnmax = 9 lnmax = 3
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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 = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 158
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.295 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.156 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 9 lnmax = 3
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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 = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 158
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.548 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.156 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 3 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 = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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mpw = 158 nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.325 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.156 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 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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diemac 9.00000000E+00
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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 2
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getddk4 2
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getddk5 2
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getdkdk1 0
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getdkdk2 0
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getdkdk3 0
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getdkdk4 0
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getdkdk5 3
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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get1den1 0
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get1den2 0
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get1den3 0
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get1den4 0
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get1den5 4
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get1wf1 0
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get1wf2 0
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get1wf3 0
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get1wf4 0
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get1wf5 4
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iscf1 7
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iscf2 -3
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iscf3 -3
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iscf4 7
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iscf5 7
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ixc 7
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jdtset 1 2 3 4 5
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-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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kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-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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kptopt5 2
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.12200000E+01
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lw_qdrpl1 0
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lw_qdrpl2 0
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lw_qdrpl3 0
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lw_qdrpl4 0
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lw_qdrpl5 1
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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 mkmem5 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 mkqmem5 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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P mk1mem5 16
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natom 2
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nband1 4
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nband2 4
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nband3 4
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nband4 4
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nband5 4
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ndtset 5
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ngfft 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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nkpt5 16
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nsym 24
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000
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occ5 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 1
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optdriver3 1
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optdriver4 1
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optdriver5 10
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prepalw1 0
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prepalw2 0
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prepalw3 0
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prepalw4 2
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prepalw5 0
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prtpot1 0
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prtpot2 1
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prtpot3 1
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prtpot4 1
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prtpot5 0
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rfelfd1 0
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rfelfd2 2
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rfelfd3 0
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rfelfd4 3
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rfelfd5 0
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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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rfphon5 0
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rf2_dkdk1 0
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rf2_dkdk2 0
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rf2_dkdk3 3
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rf2_dkdk4 0
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rf2_dkdk5 0
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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 216
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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tolvrs1 1.00000000E-04
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolvrs4 1.00000000E-03
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tolvrs5 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-04
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tolwfr3 1.00000000E-04
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tolwfr4 0.00000000E+00
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tolwfr5 0.00000000E+00
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typat 1 2
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useylm 1
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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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wtk5 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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1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 13.00000 33.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 158, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+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)= 2.11870
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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/13al.981214.fhi
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
|
|
- 13.00000 3.00000 981214 znucl, zion, pspdat
|
|
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 1.36305739
|
|
--- l ekb(1:nproj) -->
|
|
0 1.768744
|
|
1 0.900554
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/As.fhi
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/As.fhi
|
|
- As, fhi98PP : H, LDA CA PerdewWang, l=2 local
|
|
- 33.00000 5.00000 170607 znucl, zion, pspdat
|
|
6 7 2 2 531 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 31.20273109
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.982329
|
|
1 -0.411427
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.60526308E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 157.500 157.498
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.4943847220150 -8.494E+00 8.714E-04 2.180E+00
|
|
ETOT 2 -8.4984363904810 -4.052E-03 6.302E-10 9.823E-02
|
|
ETOT 3 -8.4986094407917 -1.731E-04 1.304E-06 8.089E-03
|
|
ETOT 4 -8.4986199699525 -1.053E-05 7.416E-08 8.582E-05
|
|
|
|
At SCF step 4 vres2 = 8.58E-05 < tolvrs= 1.00E-04 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.44057831E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.44057831E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.44057831E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3050000, 5.3050000, ]
|
|
- [ 5.3050000, 0.0000000, 5.3050000, ]
|
|
- [ 5.3050000, 5.3050000, 0.0000000, ]
|
|
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9859750E+02
|
|
convergence: {deltae: -1.053E-05, res2: 8.582E-05, residm: 7.416E-08, diffor: null, }
|
|
etotal : -8.49861997E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.32033722E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.44057831E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.44057831E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.44057831E-04, ]
|
|
pressure_GPa: -4.2383E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.91322580
|
|
2 2.00000 2.46704051
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.632E-09; max= 74.156E-09
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40364254578497 1.40364254578497 1.40364254578497
|
|
|
|
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= 10.610000000000 10.610000000000 10.610000000000 bohr
|
|
= 5.614570183140 5.614570183140 5.614570183140 angstroms
|
|
prteigrs : about to open file t145o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.05320 Average Vxc (hartree)= -0.32102
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.30660 -0.11805 -0.03275 0.00993
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.99256865781387E+00
|
|
hartree : 7.98786483047933E-01
|
|
xc : -2.39194626866640E+00
|
|
Ewald energy : -8.47989583509473E+00
|
|
psp_core : 8.72499977335082E-01
|
|
local_psp : -2.26936734802062E+00
|
|
non_local_psp : -2.12656363676506E-02
|
|
total_energy : -8.49861996995251E+00
|
|
total_energy_eV : -2.31259210282639E+02
|
|
band_energy : -8.20277780883411E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.44057831E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.44057831E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.44057831E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2383E+00 GPa]
|
|
- sigma(1 1)= 4.23832701E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.23832701E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.23832701E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 158, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
|
|
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
|
|
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
|
|
Unit cell volume ucvol= 2.9859750E+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)= 2.11870
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.028890955721 -1.003E+01 1.756E-02 0.000E+00
|
|
ETOT 2 -10.032412451353 -3.521E-03 7.525E-05 0.000E+00
|
|
|
|
At SCF step 2 max residual= 7.53E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.260E-06; max= 75.255E-06
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.1842963845E+00
|
|
prteigrs : about to open file t145t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.06466 -0.06425 0.17655 0.15329
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.89680576E+01 eigvalue= -1.33913084E+00 local= -2.24474454E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99356596E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.84388806E+00 enl1= -1.22122301E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00324125E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1003241245E+02 Ha. Also 2DEtotal= -0.272995826256E+03 eV
|
|
( non-var. 2DEtotal : -1.0028890956E+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: 2, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.028890955611 -1.003E+01 1.756E-02 0.000E+00
|
|
ETOT 2 -10.032412451242 -3.521E-03 7.525E-05 0.000E+00
|
|
|
|
At SCF step 2 max residual= 7.53E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.260E-06; max= 75.255E-06
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.1842963845E+00
|
|
prteigrs : about to open file t145t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.09581 0.15664 0.19608 -0.04235
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.89680576E+01 eigvalue= -1.33913084E+00 local= -2.24474454E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99356596E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.84388806E+00 enl1= -1.22122301E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00324125E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1003241245E+02 Ha. Also 2DEtotal= -0.272995826253E+03 eV
|
|
( non-var. 2DEtotal : -1.0028890956E+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: 2, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.028890955500 -1.003E+01 1.756E-02 0.000E+00
|
|
ETOT 2 -10.032412451132 -3.521E-03 7.525E-05 0.000E+00
|
|
|
|
At SCF step 2 max residual= 7.53E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.260E-06; max= 75.255E-06
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.1842963845E+00
|
|
prteigrs : about to open file t145t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.08024 -0.04620 -0.18632 -0.05547
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.89680576E+01 eigvalue= -1.33913084E+00 local= -2.24474454E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.99356596E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.84388806E+00 enl1= -1.22122301E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00324125E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1003241245E+02 Ha. Also 2DEtotal= -0.272995826250E+03 eV
|
|
( non-var. 2DEtotal : -1.0028890956E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 5.0055580348 0.0000000000
|
|
1 2 2.5027790174 0.0000000000
|
|
1 3 2.5027790174 0.0000000000
|
|
2 1 2.5027790174 0.0000000000
|
|
2 2 5.0055580348 0.0000000000
|
|
2 3 2.5027790174 0.0000000000
|
|
3 1 2.5027790174 0.0000000000
|
|
3 2 2.5027790174 0.0000000000
|
|
3 3 5.0055580348 0.0000000000
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 158, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
|
|
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
|
|
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
|
|
Unit cell volume ucvol= 2.9859750E+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)= 2.11870
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 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: t145o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 233.16221228850 2.332E+02 9.988E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.99E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.289E-06; max= 99.880E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.94929975E+02 eigvalue= -1.82517998E+01 local= -5.73281892E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.70558158E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 233.16221228700 2.332E+02 9.988E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.99E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.289E-06; max= 99.880E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.94929975E+02 eigvalue= -1.82517998E+01 local= -5.73281892E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.70558158E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 233.16221228549 2.332E+02 9.988E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.99E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.289E-06; max= 99.880E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.94929975E+02 eigvalue= -1.82517998E+01 local= -5.73281892E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.70558158E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF8
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 40.894913896532 4.089E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.310E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.23363578E+02 eigvalue= -1.51751721E+01 local= -3.22568051E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.22350815E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF7
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 41.260511704871 4.126E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.472E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.24315638E+02 eigvalue= -1.52247881E+01 local= -3.23432138E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.23263707E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF7
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 41.154862278231 4.115E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.218E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.24051644E+02 eigvalue= -1.52085527E+01 local= -3.23193994E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.23155064E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF9
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 40.894913896179 4.089E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.310E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.23363578E+02 eigvalue= -1.51751721E+01 local= -3.22568051E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.22350815E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 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: t145o_DS2_1WF9
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 41.260511704155 4.126E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.472E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.24315638E+02 eigvalue= -1.52247881E+01 local= -3.23432138E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.23263707E+01 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 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: t145o_DS2_1WF8
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 41.154862277871 4.115E+01 9.678E-05 0.000E+00
|
|
|
|
At SCF step 1 max residual= 9.68E-05 < tolwfr= 1.00E-04 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.218E-06; max= 96.784E-06
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.24051644E+02 eigvalue= -1.52085527E+01 local= -3.23193994E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.23155064E+01 enl1= 0.00000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 158, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
|
|
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
|
|
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
|
|
Unit cell volume ucvol= 2.9859750E+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)= 2.11870
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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 following reducible perturbations will also be
|
|
explicitly calculated for a correct subsequent
|
|
execution of the longwave driver:
|
|
|
|
idir= 2 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= 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 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 6.7405044370240 -1.873E+01 1.674E-02 4.534E+02
|
|
ETOT 2 5.3097174773610 -1.431E+00 8.719E-04 5.118E+00
|
|
ETOT 3 5.2960480236442 -1.367E-02 7.582E-06 1.047E-01
|
|
ETOT 4 5.2958316339339 -2.164E-04 1.518E-07 3.463E-03
|
|
ETOT 5 5.2958249848646 -6.649E-06 3.606E-09 5.412E-05
|
|
|
|
At SCF step 5 vres2 = 5.41E-05 < tolvrs= 1.00E-03 =>converged.
|
|
-open ddk wf file :t145o_DS2_1WF7
|
|
-open ddk wf file :t145o_DS2_1WF8
|
|
-open ddk wf file :t145o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.770E-10; max= 36.058E-10
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.38926510E+01 eigvalue= 9.84748130E-01 local= -1.33238203E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.55843010E+01 Hartree= 3.76088649E+00 xc= -2.03141439E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.89238055E+00 enl1= -2.47659233E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.01747929E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -5.94834392E+00 fr.nonlo= 1.95750687E+01 Ewald= 1.18438931E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5295824985E+01 Ha. Also 2DEtotal= 0.144106726519E+03 eV
|
|
(2DErelax= -2.0174792949E+01 Ha. 2DEnonrelax= 2.5470617934E+01 Ha)
|
|
( non-var. 2DEtotal : 5.2955057657E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 33.858587607920 -6.189E+01 1.059E-01 7.436E+03
|
|
ETOT 2 5.5593317278125 -2.830E+01 2.347E-02 5.350E+01
|
|
ETOT 3 5.2893893589263 -2.699E-01 2.785E-04 1.688E+00
|
|
ETOT 4 5.2851259059573 -4.263E-03 2.816E-06 1.081E-02
|
|
ETOT 5 5.2851069645396 -1.894E-05 2.028E-08 1.039E-04
|
|
|
|
At SCF step 5 vres2 = 1.04E-04 < tolvrs= 1.00E-03 =>converged.
|
|
-open ddk wf file :t145o_DS2_1WF7
|
|
-open ddk wf file :t145o_DS2_1WF8
|
|
-open ddk wf file :t145o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 62.406E-10; max= 20.284E-09
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.12597880E+02 eigvalue= 2.13693122E+00 local= -4.95100969E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.18685693E+02 Hartree= 3.65986270E+01 xc= -1.30111408E+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= 1.65452690E+00 enl1= -6.22457629E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.04647282E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.42469637E+01 fr.nonlo= 2.96589784E+01 Ewald= 1.18438931E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5285106965E+01 Ha. Also 2DEtotal= 0.143815074353E+03 eV
|
|
(2DErelax= -9.0464728198E+01 Ha. 2DEnonrelax= 9.5749835162E+01 Ha)
|
|
( non-var. 2DEtotal : 5.2841074162E+00 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: t145o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -343.85282417485 -3.439E+02 1.329E+00 3.180E+03
|
|
ETOT 2 -356.25486832482 -1.240E+01 7.216E-03 2.574E+01
|
|
ETOT 3 -356.38494697044 -1.301E-01 1.309E-04 7.371E-01
|
|
ETOT 4 -356.38704059593 -2.094E-03 1.630E-06 1.541E-02
|
|
ETOT 5 -356.38706760101 -2.701E-05 2.016E-08 3.918E-04
|
|
|
|
At SCF step 5 vres2 = 3.92E-04 < tolvrs= 1.00E-03 =>converged.
|
|
-open ddk wf file :t145o_DS2_1WF7
|
|
-open ddk wf file :t145o_DS2_1WF8
|
|
-open ddk wf file :t145o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 78.648E-10; max= 20.156E-09
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.25477560E+03 eigvalue= -9.63448509E+01 local= -1.10453938E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -7.12775344E+02 Hartree= 4.67523926E+01 xc= -3.17870340E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.87531548E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.56387068E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3563870676E+03 Ha. Also 2DEtotal= -0.969778529923E+04 eV
|
|
( non-var. 2DEtotal : -3.5638767180E+02 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field 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
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t145o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-03, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -343.85282417709 -3.439E+02 1.329E+00 3.180E+03
|
|
ETOT 2 -356.25486832736 -1.240E+01 7.216E-03 2.574E+01
|
|
ETOT 3 -356.38494697278 -1.301E-01 1.309E-04 7.371E-01
|
|
ETOT 4 -356.38704059844 -2.094E-03 1.630E-06 1.541E-02
|
|
ETOT 5 -356.38706760355 -2.701E-05 2.016E-08 3.918E-04
|
|
|
|
At SCF step 5 vres2 = 3.92E-04 < tolvrs= 1.00E-03 =>converged.
|
|
-open ddk wf file :t145o_DS2_1WF7
|
|
-open ddk wf file :t145o_DS2_1WF8
|
|
-open ddk wf file :t145o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 78.648E-10; max= 20.156E-09
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.25477560E+03 eigvalue= -9.63448509E+01 local= -1.10453938E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -7.12775344E+02 Hartree= 4.67523926E+01 xc= -3.17870340E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.87531548E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.56387068E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3563870676E+03 Ha. Also 2DEtotal= -0.969778529930E+04 eV
|
|
( non-var. 2DEtotal : -3.5638767179E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -1.478198 0.000000
|
|
1 2 -0.000000 0.000000
|
|
1 3 -0.000000 0.000000
|
|
2 1 -0.000000 0.000000
|
|
2 2 -1.478198 0.000000
|
|
2 3 0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 0.000000 0.000000
|
|
3 3 -1.478198 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 2.645477E+00 3.428702E-16 1.996006E-16
|
|
1 2 3.428702E-16 2.645477E+00 -2.350055E-16
|
|
1 3 -3.428702E-16 -3.428702E-16 2.645477E+00
|
|
2 1 -2.645477E+00 -3.428702E-16 -1.996006E-16
|
|
2 2 -3.428702E-16 -2.645477E+00 2.350055E-16
|
|
2 3 3.428702E-16 3.428702E-16 -2.645477E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 5.2955070284 0.0000000000
|
|
1 1 2 1 2.6477535142 0.0000000000
|
|
1 1 3 1 2.6477535142 0.0000000000
|
|
1 1 1 2 -5.2926440453 -0.0000000000
|
|
1 1 2 2 -2.6463220226 0.0000000000
|
|
1 1 3 2 -2.6463220226 0.0000000000
|
|
1 1 1 4 -6.8714280379 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 2.6477535142 0.0000000000
|
|
2 1 2 1 5.2955070284 0.0000000000
|
|
2 1 3 1 2.6477535142 0.0000000000
|
|
2 1 1 2 -2.6463220226 0.0000000000
|
|
2 1 2 2 -5.2926440453 -0.0000000000
|
|
2 1 3 2 -2.6463220226 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -6.8714280379 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 2.6477535142 0.0000000000
|
|
3 1 2 1 2.6477535142 0.0000000000
|
|
3 1 3 1 5.2955070284 0.0000000000
|
|
3 1 1 2 -2.6463220226 0.0000000000
|
|
3 1 2 2 -2.6463220226 0.0000000000
|
|
3 1 3 2 -5.2926440453 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 -6.8714280379 0.0000000000
|
|
|
|
1 2 1 1 -5.2924332863 0.0000000000
|
|
1 2 2 1 -2.6462166432 -0.0000000000
|
|
1 2 3 1 -2.6462166432 -0.0000000000
|
|
1 2 1 2 5.2840276606 0.0000000000
|
|
1 2 2 2 2.6420138303 0.0000000000
|
|
1 2 3 2 2.6420138303 0.0000000000
|
|
1 2 1 4 -52.6818467592 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -2.6462166432 -0.0000000000
|
|
2 2 2 1 -5.2924332863 0.0000000000
|
|
2 2 3 1 -2.6462166432 -0.0000000000
|
|
2 2 1 2 2.6420138303 0.0000000000
|
|
2 2 2 2 5.2840276606 0.0000000000
|
|
2 2 3 2 2.6420138303 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -52.6818467592 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -2.6462166432 -0.0000000000
|
|
3 2 2 1 -2.6462166432 -0.0000000000
|
|
3 2 3 1 -5.2924332863 -0.0000000000
|
|
3 2 1 2 2.6420138303 0.0000000000
|
|
3 2 2 2 2.6420138303 0.0000000000
|
|
3 2 3 2 5.2840276606 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -52.6818467592 0.0000000000
|
|
|
|
1 4 1 1 -6.8715178149 0.0000000000
|
|
1 4 2 1 -0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -52.6819536144 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -356.3899923603 0.0000000000
|
|
1 4 2 4 118.7966641201 0.0000000000
|
|
1 4 3 4 118.7966641201 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -6.8715178149 0.0000000000
|
|
2 4 3 1 -0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -52.6819536144 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 118.7966641201 0.0000000000
|
|
2 4 2 4 -356.3899923603 0.0000000000
|
|
2 4 3 4 118.7966641201 0.0000000000
|
|
|
|
3 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 2 1 -0.0000000000 0.0000000000
|
|
3 4 3 1 -6.8715178149 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 2 2 -0.0000000000 0.0000000000
|
|
3 4 3 2 -52.6819536144 0.0000000000
|
|
3 4 1 4 118.7966641201 0.0000000000
|
|
3 4 2 4 118.7966641201 0.0000000000
|
|
3 4 3 4 -356.3899923603 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 0.0940311862 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0940311862 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 0.0940311862 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0940311862 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 0.0940311862 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0940311862 0.0000000000
|
|
|
|
1 2 1 1 -0.0940274417 0.0000000000
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.0940274417 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 -0.0940274417 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.0940274417 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 -0.0940274417 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.0940274417 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 15.2560424637 -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 15.2560424637 -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 15.2560424637 -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 2.6454772923 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
1 2 1 4 -2.6454772923 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 2.6454772923 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -2.6454772923 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 2.6454772923 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -2.6454772923 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 2.6454786513 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 2.6454786513 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 2.6454786513 0.0000000000
|
|
|
|
1 4 1 2 -2.6454786513 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 -2.6454786513 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 -2.6454786513 0.0000000000
|
|
|
|
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.403639E-08 -1.397106E-08 -1.377331E-08 1.612540E-03 1.612540E-03
|
|
1.612540E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.080632E-03 -3.066293E-03 -3.022891E-03 3.539116E+02 3.539116E+02
|
|
- 3.539116E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.403635E-08 -1.397101E-08 -1.247080E-08 1.612540E-03 1.612540E-03
|
|
1.770357E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.080622E-03 -3.066283E-03 -2.737025E-03 3.539116E+02 3.539116E+02
|
|
- 3.885486E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.403635E-08 -1.377333E-08 -1.268889E-08 1.612540E-03 1.612540E-03
|
|
1.770357E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.080622E-03 -3.022896E-03 -2.784890E-03 3.539116E+02 3.539116E+02
|
|
- 3.885486E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-1.397104E-08 -1.377333E-08 -1.276071E-08 1.612540E-03 1.612540E-03
|
|
1.770357E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.066288E-03 -3.022896E-03 -2.800652E-03 3.539116E+02 3.539116E+02
|
|
- 3.885486E+02
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 158, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 10, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : get1wf/=0, take file _1WF from output of DATASET 4.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
mkfilename : getdkdk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
|
|
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
|
|
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
|
|
Unit cell volume ucvol= 2.9859750E+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)= 2.11870
|
|
|
|
The list of irreducible elements of the spatial-dispersion third-order energy derivatives is:
|
|
(in reduced coordinates except for strain pert.)
|
|
|
|
i1dir i1pert i2dir i2pert i3dir i3pert
|
|
1) 1 4 1 1 1 10
|
|
2) 2 4 1 1 1 10
|
|
3) 1 4 1 2 1 10
|
|
4) 2 4 1 2 1 10
|
|
5) 1 4 1 1 2 10
|
|
6) 1 4 1 2 2 10
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t145o_DS1_WFK
|
|
|
|
================================================================================
|
|
==> Compute spatial-dispersion 3rd-order energy derivatives <==
|
|
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF10
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF1
|
|
|
|
LONGWAVE : perts : 4.1 / 1.1 / 10.1
|
|
|
|
LONGWAVE : perts : 4.1 / 1.1 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF4
|
|
|
|
LONGWAVE : perts : 4.1 / 2.1 / 10.1
|
|
|
|
LONGWAVE : perts : 4.1 / 2.1 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF11
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF1
|
|
|
|
LONGWAVE : perts : 4.2 / 1.1 / 10.1
|
|
-inwffil : will read wavefunctions from disk file t145o_DS4_1WF4
|
|
|
|
LONGWAVE : perts : 4.2 / 2.1 / 10.1
|
|
|
|
|
|
-- Spatial-dispersion 3rd-order derivatives completed --
|
|
|
|
First real-space moment of the polarization response
|
|
to an atomic displacementatom, in cartesian coordinates,
|
|
(1/ucvol factor not included),
|
|
efidir atom atdir qgrdir real part imaginary part
|
|
1 1 1 1 -0.0123070900 -0.0000000000
|
|
1 1 2 1 0.0145590600 -0.0000000000
|
|
1 1 3 1 -0.0145590600 -0.0000000000
|
|
1 2 1 1 0.0143117972 -0.0000000000
|
|
1 2 2 1 -0.0084100613 -0.0000000000
|
|
1 2 3 1 0.0084100613 -0.0000000000
|
|
2 1 1 1 0.0022519700 -0.0000000000
|
|
2 1 2 1 -0.0000000000 -0.0000000000
|
|
2 1 3 1 11.5156484760 -0.0000000000
|
|
2 2 1 1 0.0059017359 -0.0000000000
|
|
2 2 2 1 0.0000000000 -0.0000000000
|
|
2 2 3 1 -7.1357798795 -0.0000000000
|
|
3 1 1 1 -0.0123070900 -0.0000000000
|
|
3 1 2 1 11.5302075360 -0.0000000000
|
|
3 1 3 1 -0.0145590600 -0.0000000000
|
|
3 2 1 1 0.0143117972 -0.0000000000
|
|
3 2 2 1 -7.1441899408 -0.0000000000
|
|
3 2 3 1 0.0084100613 -0.0000000000
|
|
|
|
1 1 1 2 -0.0000000000 -0.0000000000
|
|
1 1 2 2 -0.0268661500 -0.0000000000
|
|
1 1 3 2 11.5447665960 -0.0000000000
|
|
1 2 1 2 0.0000000000 -0.0000000000
|
|
1 2 2 2 0.0227218585 -0.0000000000
|
|
1 2 3 2 -7.1526000020 -0.0000000000
|
|
2 1 1 2 0.0000000000 -0.0000000000
|
|
2 1 2 2 -0.0268661500 -0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.0000000000 -0.0000000000
|
|
2 2 2 2 0.0227218585 -0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
3 1 1 2 11.5447665960 -0.0000000000
|
|
3 1 2 2 -0.0268661500 -0.0000000000
|
|
3 1 3 2 -0.0000000000 -0.0000000000
|
|
3 2 1 2 -7.1526000020 -0.0000000000
|
|
3 2 2 2 0.0227218585 -0.0000000000
|
|
3 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
1 1 1 3 0.0145590600 -0.0000000000
|
|
1 1 2 3 11.5302075360 -0.0000000000
|
|
1 1 3 3 -0.0123070900 -0.0000000000
|
|
1 2 1 3 -0.0084100613 -0.0000000000
|
|
1 2 2 3 -7.1441899408 -0.0000000000
|
|
1 2 3 3 0.0143117972 -0.0000000000
|
|
2 1 1 3 11.5447665960 -0.0000000000
|
|
2 1 2 3 -0.0000000000 -0.0000000000
|
|
2 1 3 3 -0.0268661500 -0.0000000000
|
|
2 2 1 3 -7.1526000020 -0.0000000000
|
|
2 2 2 3 0.0000000000 -0.0000000000
|
|
2 2 3 3 0.0227218585 -0.0000000000
|
|
3 1 1 3 0.0145590600 -0.0000000000
|
|
3 1 2 3 -0.0145590600 -0.0000000000
|
|
3 1 3 3 -0.0123070900 -0.0000000000
|
|
3 2 1 3 -0.0084100613 -0.0000000000
|
|
3 2 2 3 0.0084100613 -0.0000000000
|
|
3 2 3 3 0.0143117972 -0.0000000000
|
|
|
|
Quadrupole tensor, in cartesian coordinates,
|
|
efidir atom atdir qgrdir real part imaginary part
|
|
1 1 1 1 -0.0246141800 -0.0000000000
|
|
1 1 2 1 0.0291181199 -0.0000000000
|
|
1 1 3 1 -0.0291181199 -0.0000000000
|
|
1 2 1 1 0.0286235944 -0.0000000000
|
|
1 2 2 1 -0.0168201226 -0.0000000000
|
|
1 2 3 1 0.0168201226 -0.0000000000
|
|
2 1 1 1 0.0022519700 -0.0000000000
|
|
2 1 2 1 -0.0268661500 -0.0000000000
|
|
2 1 3 1 23.0604150720 -0.0000000000
|
|
2 2 1 1 0.0059017359 -0.0000000000
|
|
2 2 2 1 0.0227218585 -0.0000000000
|
|
2 2 3 1 -14.2883798815 -0.0000000000
|
|
3 1 1 1 0.0022519700 -0.0000000000
|
|
3 1 2 1 23.0604150720 -0.0000000000
|
|
3 1 3 1 -0.0268661500 -0.0000000000
|
|
3 2 1 1 0.0059017359 -0.0000000000
|
|
3 2 2 1 -14.2883798815 -0.0000000000
|
|
3 2 3 1 0.0227218585 -0.0000000000
|
|
|
|
1 1 1 2 0.0022519700 -0.0000000000
|
|
1 1 2 2 -0.0268661500 -0.0000000000
|
|
1 1 3 2 23.0604150720 -0.0000000000
|
|
1 2 1 2 0.0059017359 -0.0000000000
|
|
1 2 2 2 0.0227218585 -0.0000000000
|
|
1 2 3 2 -14.2883798815 -0.0000000000
|
|
2 1 1 2 0.0000000000 -0.0000000000
|
|
2 1 2 2 -0.0537322999 -0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.0000000000 -0.0000000000
|
|
2 2 2 2 0.0454437170 -0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
3 1 1 2 23.0895331919 -0.0000000000
|
|
3 1 2 2 -0.0268661500 -0.0000000000
|
|
3 1 3 2 -0.0268661500 -0.0000000000
|
|
3 2 1 2 -14.3052000041 -0.0000000000
|
|
3 2 2 2 0.0227218585 -0.0000000000
|
|
3 2 3 2 0.0227218585 -0.0000000000
|
|
|
|
1 1 1 3 0.0022519700 -0.0000000000
|
|
1 1 2 3 23.0604150720 -0.0000000000
|
|
1 1 3 3 -0.0268661500 -0.0000000000
|
|
1 2 1 3 0.0059017359 -0.0000000000
|
|
1 2 2 3 -14.2883798815 -0.0000000000
|
|
1 2 3 3 0.0227218585 -0.0000000000
|
|
2 1 1 3 23.0895331919 -0.0000000000
|
|
2 1 2 3 -0.0268661500 -0.0000000000
|
|
2 1 3 3 -0.0268661500 -0.0000000000
|
|
2 2 1 3 -14.3052000041 -0.0000000000
|
|
2 2 2 3 0.0227218585 -0.0000000000
|
|
2 2 3 3 0.0227218585 -0.0000000000
|
|
3 1 1 3 0.0291181199 -0.0000000000
|
|
3 1 2 3 -0.0291181199 -0.0000000000
|
|
3 1 3 3 -0.0246141800 -0.0000000000
|
|
3 2 1 3 -0.0168201226 -0.0000000000
|
|
3 2 2 3 0.0168201226 -0.0000000000
|
|
3 2 3 3 0.0286235944 -0.0000000000
|
|
|
|
Electronic (clamped-ion) contribution to the piezoelectric tensor,
|
|
in cartesian coordinates, (from sum rule of dynamic quadrupoles or P^1 tensor)
|
|
efidir atdir qgrdir real part imaginary part
|
|
1 1 1 -0.0000067137 -0.0000000000
|
|
1 2 1 -0.0000205929 -0.0000000000
|
|
1 3 1 0.0000205929 -0.0000000000
|
|
2 1 1 -0.0000273067 -0.0000000000
|
|
2 2 1 0.0000000000 -0.0000000000
|
|
2 3 1 -0.0146681358 -0.0000000000
|
|
3 1 1 -0.0000067137 -0.0000000000
|
|
3 2 1 -0.0146887287 -0.0000000000
|
|
3 3 1 0.0000205929 -0.0000000000
|
|
|
|
1 1 2 0.0000000000 -0.0000000000
|
|
1 2 2 0.0000138792 -0.0000000000
|
|
1 3 2 -0.0147093216 -0.0000000000
|
|
2 1 2 0.0000000000 -0.0000000000
|
|
2 2 2 0.0000138792 -0.0000000000
|
|
2 3 2 -0.0000000000 -0.0000000000
|
|
3 1 2 -0.0147093216 -0.0000000000
|
|
3 2 2 0.0000138792 -0.0000000000
|
|
3 3 2 0.0000000000 -0.0000000000
|
|
|
|
1 1 3 -0.0000205929 -0.0000000000
|
|
1 2 3 -0.0146887287 -0.0000000000
|
|
1 3 3 -0.0000067137 -0.0000000000
|
|
2 1 3 -0.0147093216 -0.0000000000
|
|
2 2 3 0.0000000000 -0.0000000000
|
|
2 3 3 0.0000138792 -0.0000000000
|
|
3 1 3 -0.0000205929 -0.0000000000
|
|
3 2 3 0.0000205929 -0.0000000000
|
|
3 3 3 -0.0000067137 -0.0000000000
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
|
|
amu 2.69815390E+01 7.49215900E+01
|
|
diemac 9.00000000E+00
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -8.4986199700E+00
|
|
etotal2 -1.0032412451E+01
|
|
etotal3 4.1154862278E+01
|
|
etotal4 -3.5638706760E+02
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 2
|
|
getddk4 2
|
|
getddk5 2
|
|
getdkdk1 0
|
|
getdkdk2 0
|
|
getdkdk3 0
|
|
getdkdk4 0
|
|
getdkdk5 3
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
get1den1 0
|
|
get1den2 0
|
|
get1den3 0
|
|
get1den4 0
|
|
get1den5 4
|
|
get1wf1 0
|
|
get1wf2 0
|
|
get1wf3 0
|
|
get1wf4 0
|
|
get1wf5 4
|
|
iscf1 7
|
|
iscf2 -3
|
|
iscf3 -3
|
|
iscf4 7
|
|
iscf5 7
|
|
ixc 7
|
|
jdtset 1 2 3 4 5
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-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
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-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
|
|
kptopt5 2
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.12200000E+01
|
|
lw_qdrpl1 0
|
|
lw_qdrpl2 0
|
|
lw_qdrpl3 0
|
|
lw_qdrpl4 0
|
|
lw_qdrpl5 1
|
|
P mkmem1 2
|
|
P mkmem2 16
|
|
P mkmem3 16
|
|
P mkmem4 16
|
|
P mkmem5 16
|
|
P mkqmem1 2
|
|
P mkqmem2 16
|
|
P mkqmem3 16
|
|
P mkqmem4 16
|
|
P mkqmem5 16
|
|
P mk1mem1 2
|
|
P mk1mem2 16
|
|
P mk1mem3 16
|
|
P mk1mem4 16
|
|
P mk1mem5 16
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
ndtset 5
|
|
ngfft 16 16 16
|
|
nkpt1 2
|
|
nkpt2 16
|
|
nkpt3 16
|
|
nkpt4 16
|
|
nkpt5 16
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 10
|
|
prepalw1 0
|
|
prepalw2 0
|
|
prepalw3 0
|
|
prepalw4 2
|
|
prepalw5 0
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 0
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 0
|
|
rfelfd4 3
|
|
rfelfd5 0
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 0
|
|
rf2_dkdk1 0
|
|
rf2_dkdk2 0
|
|
rf2_dkdk3 3
|
|
rf2_dkdk4 0
|
|
rf2_dkdk5 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
strten1 1.4405783120E-04 1.4405783120E-04 1.4405783120E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolvrs1 1.00000000E-04
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 1.00000000E-03
|
|
tolvrs5 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-04
|
|
tolwfr3 1.00000000E-04
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 2
|
|
useylm 1
|
|
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
|
|
wtk5 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
|
|
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 13.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity,
|
|
- M. Royo and M. Stengel, Phys. Rev. X 9, 021050 (2019).
|
|
- Comment : Flexoelectricity (see lw_flexo) or dynamical quadrupoles (see lw_qdrpl) have been computed.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#royo2019
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [5] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 18 WARNINGs and 9 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.8 wall= 1.9
|