mirror of https://github.com/abinit/abinit.git
2185 lines
110 KiB
Plaintext
2185 lines
110 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 19h10 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t69-t70/t69.abi
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- output file -> t69.abo
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- root for input files -> t69i
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- root for output files -> t69o
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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 = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 77 nfft = 1728 nkpt = 10
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================================================================================
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P This job should need less than 1.499 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 128
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- mkqmem = 128 mk1mem = 128 mpw = 77
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nfft = 1728 nkpt = 128
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================================================================================
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P This job should need less than 3.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 128
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- mkqmem = 128 mk1mem = 128 mpw = 77
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nfft = 1728 nkpt = 128
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================================================================================
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P This job should need less than 3.363 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.604 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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asr 0
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chneut 0
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diemac 9.00000000E+00
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ecut 3.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 -1
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getwfk1 0
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getwfk2 -1
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getwfk3 -2
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iscf1 7
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iscf2 -3
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iscf3 7
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ixc 7
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jdtset 1 2 3
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kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 0.00000000E+00 -3.75000000E-01
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0.00000000E+00 1.25000000E-01 -2.50000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 5.00000000E-01
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0.00000000E+00 2.50000000E-01 -3.75000000E-01
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1.25000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -1.25000000E-01
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0.00000000E+00 3.75000000E-01 5.00000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 0.00000000E+00 -3.75000000E-01
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0.00000000E+00 1.25000000E-01 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 -2.50000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 5.00000000E-01
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0.00000000E+00 2.50000000E-01 -3.75000000E-01
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0.00000000E+00 3.75000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 5.00000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 2.50000000E-01 -2.50000000E-01
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1.25000000E-01 3.75000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -3.75000000E-01
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2.50000000E-01 1.25000000E-01 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -1.25000000E-01
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3.75000000E-01 0.00000000E+00 -2.50000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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5.00000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 2.50000000E-01
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0.00000000E+00 2.50000000E-01 3.75000000E-01
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0.00000000E+00 3.75000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 -3.75000000E-01
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0.00000000E+00 -3.75000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 2.50000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 2.50000000E-01 5.00000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 5.00000000E-01 -2.50000000E-01
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1.25000000E-01 -3.75000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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2.50000000E-01 1.25000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -3.75000000E-01
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2.50000000E-01 3.75000000E-01 -2.50000000E-01
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2.50000000E-01 5.00000000E-01 -1.25000000E-01
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3.75000000E-01 0.00000000E+00 5.00000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 2.50000000E-01 -2.50000000E-01
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3.75000000E-01 3.75000000E-01 -1.25000000E-01
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5.00000000E-01 0.00000000E+00 -3.75000000E-01
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5.00000000E-01 1.25000000E-01 -2.50000000E-01
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5.00000000E-01 2.50000000E-01 -1.25000000E-01
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-3.75000000E-01 0.00000000E+00 -2.50000000E-01
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-3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-2.50000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 0.00000000E+00 -3.75000000E-01
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0.00000000E+00 1.25000000E-01 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 -2.50000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 5.00000000E-01
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0.00000000E+00 2.50000000E-01 -3.75000000E-01
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0.00000000E+00 3.75000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 5.00000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 2.50000000E-01 -2.50000000E-01
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1.25000000E-01 3.75000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 -3.75000000E-01
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2.50000000E-01 1.25000000E-01 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -1.25000000E-01
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3.75000000E-01 0.00000000E+00 -2.50000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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5.00000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 2.50000000E-01
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0.00000000E+00 2.50000000E-01 3.75000000E-01
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0.00000000E+00 3.75000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 -3.75000000E-01
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0.00000000E+00 -3.75000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -1.25000000E-01
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1.25000000E-01 0.00000000E+00 2.50000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 2.50000000E-01 5.00000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 5.00000000E-01 -2.50000000E-01
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1.25000000E-01 -3.75000000E-01 -1.25000000E-01
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2.50000000E-01 0.00000000E+00 3.75000000E-01
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2.50000000E-01 1.25000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -3.75000000E-01
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2.50000000E-01 3.75000000E-01 -2.50000000E-01
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2.50000000E-01 5.00000000E-01 -1.25000000E-01
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3.75000000E-01 0.00000000E+00 5.00000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 2.50000000E-01 -2.50000000E-01
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3.75000000E-01 3.75000000E-01 -1.25000000E-01
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5.00000000E-01 0.00000000E+00 -3.75000000E-01
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5.00000000E-01 1.25000000E-01 -2.50000000E-01
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5.00000000E-01 2.50000000E-01 -1.25000000E-01
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-3.75000000E-01 0.00000000E+00 -2.50000000E-01
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-3.75000000E-01 1.25000000E-01 -1.25000000E-01
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-2.50000000E-01 0.00000000E+00 -1.25000000E-01
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0.00000000E+00 1.25000000E-01 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 2
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kptopt3 2
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kptrlatt -4 4 4 4 -4 4 4 4 -4
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kptrlen 4.24400000E+01
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P mkmem1 10
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P mkmem2 128
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P mkmem3 128
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P mkqmem1 10
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P mkqmem2 128
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P mkqmem3 128
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P mk1mem1 10
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P mk1mem2 128
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P mk1mem3 128
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natom 2
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nband1 4
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nband2 4
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nband3 4
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ndtset 3
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ngfft 12 12 12
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nkpt1 10
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nkpt2 128
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nkpt3 128
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nqpt1 0
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nqpt2 1
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nqpt3 1
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nstep1 16
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nstep2 15
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nstep3 15
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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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optdriver1 0
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optdriver2 1
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optdriver3 1
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prtpot1 0
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prtpot2 1
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prtpot3 1
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rfelfd1 0
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rfelfd2 2
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rfelfd3 3
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rfphon1 0
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rfphon2 0
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rfphon3 1
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rfstrs1 0
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rfstrs2 0
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rfstrs3 3
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 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-18
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tolvrs2 0.00000000E+00
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tolvrs3 1.00000000E-08
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-22
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tolwfr3 0.00000000E+00
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typat 1 2
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wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
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0.18750 0.09375 0.09375 0.18750
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wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781
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wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
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0.00781 0.00781
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outvars : Printing only first 50 k-points.
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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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================================================================================
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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: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: 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= 12 12 12
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
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--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- 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/PseudosTM_pwteter/33as.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
|
|
- 33.00000 5.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 27.20579911
|
|
--- l ekb(1:nproj) -->
|
|
0 0.838751
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.28550852E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.7613467299752 -9.761E+00 6.712E-04 9.226E-01
|
|
ETOT 2 -9.7656196296940 -4.273E-03 1.996E-10 5.227E-02
|
|
ETOT 3 -9.7658599609645 -2.403E-04 3.314E-06 3.525E-03
|
|
ETOT 4 -9.7658721729796 -1.221E-05 9.664E-08 7.001E-05
|
|
ETOT 5 -9.7658722909974 -1.180E-07 5.719E-10 3.175E-07
|
|
ETOT 6 -9.7658722914659 -4.685E-10 1.752E-12 7.069E-09
|
|
ETOT 7 -9.7658722914765 -1.063E-11 4.134E-14 8.487E-11
|
|
ETOT 8 -9.7658722914767 -1.812E-13 6.349E-16 2.856E-13
|
|
ETOT 9 -9.7658722914766 5.329E-14 3.031E-18 1.093E-15
|
|
ETOT 10 -9.7658722914767 -4.619E-14 1.058E-20 1.981E-18
|
|
ETOT 11 -9.7658722914767 5.329E-15 2.692E-23 1.334E-20
|
|
|
|
At SCF step 11 vres2 = 1.33E-20 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91068023E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91068023E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91068023E-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: 5.329E-15, res2: 1.334E-20, residm: 2.692E-23, diffor: null, }
|
|
etotal : -9.76587229E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.84748682E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.91068023E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.91068023E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.91068023E-04, ]
|
|
pressure_GPa: -8.5635E+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 0.89134787
|
|
2 2.00000 2.49718725
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.068E-24; max= 26.917E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40364254578497 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 t69o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.07847 Average Vxc (hartree)= -0.33495
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
|
|
-0.34865 0.03265 0.07847 0.07847
|
|
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 : 2.92021253014069E+00
|
|
hartree : 7.88950069311513E-01
|
|
xc : -3.93636576105137E+00
|
|
Ewald energy : -8.47989583509473E+00
|
|
psp_core : 7.65414498117480E-01
|
|
local_psp : -2.42022700737243E+00
|
|
non_local_psp : 5.96039214472158E-01
|
|
total_energy : -9.76587229147669E+00
|
|
total_energy_eV : -2.65742899651110E+02
|
|
band_energy : -7.16243168043123E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91068023E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91068023E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91068023E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5635E+00 GPa]
|
|
- sigma(1 1)= 8.56351546E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.56351546E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.56351546E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
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
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -8.3112825778662 -8.311E+00 2.710E-02 0.000E+00
|
|
ETOT 2 -8.3150932296993 -3.811E-03 1.679E-05 0.000E+00
|
|
ETOT 3 -8.3150945863392 -1.357E-06 4.291E-09 0.000E+00
|
|
ETOT 4 -8.3150945871559 -8.168E-10 6.727E-12 0.000E+00
|
|
ETOT 5 -8.3150945871567 -7.354E-13 9.941E-15 0.000E+00
|
|
ETOT 6 -8.3150945871567 -1.421E-14 1.679E-17 0.000E+00
|
|
ETOT 7 -8.3150945871567 -1.243E-14 2.539E-20 0.000E+00
|
|
ETOT 8 -8.3150945871567 1.066E-14 9.963E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.96E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.354E-24; max= 99.634E-24
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.0028274804E+00
|
|
prteigrs : about to open file t69t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
|
|
0.03070 -0.19835 -0.02942 -0.02942
|
|
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= 2.21485598E+01 eigvalue= -1.18228168E+00 local= -1.73407882E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.68809325E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.68960461E+00 enl1= 2.50743300E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.31509459E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.8315094587E+01 Ha. Also 2DEtotal= -0.226265230643E+03 eV
|
|
( non-var. 2DEtotal : -8.3150945871E+00 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: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -8.3112825777647 -8.311E+00 2.710E-02 0.000E+00
|
|
ETOT 2 -8.3150932295977 -3.811E-03 1.679E-05 0.000E+00
|
|
ETOT 3 -8.3150945862376 -1.357E-06 4.291E-09 0.000E+00
|
|
ETOT 4 -8.3150945870543 -8.167E-10 6.727E-12 0.000E+00
|
|
ETOT 5 -8.3150945870551 -7.976E-13 9.941E-15 0.000E+00
|
|
ETOT 6 -8.3150945870551 6.573E-14 1.679E-17 0.000E+00
|
|
ETOT 7 -8.3150945870551 -3.020E-14 2.539E-20 0.000E+00
|
|
ETOT 8 -8.3150945870551 7.105E-15 9.963E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.96E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.354E-24; max= 99.634E-24
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.0028274803E+00
|
|
prteigrs : about to open file t69t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
|
|
0.03070 -0.19835 -0.02942 -0.02942
|
|
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= 2.21485598E+01 eigvalue= -1.18228168E+00 local= -1.73407882E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.68809325E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.68960461E+00 enl1= 2.50743300E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.31509459E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.8315094587E+01 Ha. Also 2DEtotal= -0.226265230641E+03 eV
|
|
( non-var. 2DEtotal : -8.3150945870E+00 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: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -8.3112825776632 -8.311E+00 2.710E-02 0.000E+00
|
|
ETOT 2 -8.3150932294961 -3.811E-03 1.679E-05 0.000E+00
|
|
ETOT 3 -8.3150945861360 -1.357E-06 4.291E-09 0.000E+00
|
|
ETOT 4 -8.3150945869528 -8.168E-10 6.727E-12 0.000E+00
|
|
ETOT 5 -8.3150945869536 -7.780E-13 9.941E-15 0.000E+00
|
|
ETOT 6 -8.3150945869535 3.375E-14 1.679E-17 0.000E+00
|
|
ETOT 7 -8.3150945869535 2.132E-14 2.539E-20 0.000E+00
|
|
ETOT 8 -8.3150945869535 0.000E+00 9.963E-23 0.000E+00
|
|
|
|
At SCF step 8 max residual= 9.96E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.354E-24; max= 99.634E-24
|
|
dfpt_looppert : ek2= 1.6833336546E+01
|
|
f-sum rule ratio= 1.0028274803E+00
|
|
prteigrs : about to open file t69t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 128 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.00781, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
|
|
-0.09209 0.59504 0.08827 0.08827
|
|
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= 2.21485598E+01 eigvalue= -1.18228168E+00 local= -1.73407882E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.68809325E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.68960461E+00 enl1= 2.50743300E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -8.31509459E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.8315094587E+01 Ha. Also 2DEtotal= -0.226265230638E+03 eV
|
|
( non-var. 2DEtotal : -8.3150945869E+00 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 3.6767583618 0.0000000000
|
|
1 2 1.8383791809 0.0000000000
|
|
1 3 1.8383791809 0.0000000000
|
|
2 1 1.8383791809 0.0000000000
|
|
2 2 3.6767583618 0.0000000000
|
|
2 3 1.8383791809 0.0000000000
|
|
3 1 1.8383791809 0.0000000000
|
|
3 2 1.8383791809 0.0000000000
|
|
3 3 3.6767583618 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: 128, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, rfstrs: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: 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
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
|
|
--------------------------------------------------------------------------------
|
|
|
|
symkchk : k-point set has full space-group symmetry.
|
|
|
|
==> 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
|
|
4) idir= 1 ipert= 5
|
|
5) idir= 2 ipert= 5
|
|
6) idir= 3 ipert= 5
|
|
7) idir= 1 ipert= 6
|
|
8) idir= 2 ipert= 6
|
|
9) idir= 3 ipert= 6
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 4 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 72 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 6.5139692852719 -1.464E+01 1.148E-02 1.945E+02
|
|
ETOT 2 5.0217046308344 -1.492E+00 9.268E-04 2.029E+00
|
|
ETOT 3 5.0082169138902 -1.349E-02 5.342E-06 5.671E-02
|
|
ETOT 4 5.0079142425572 -3.027E-04 1.607E-07 2.092E-03
|
|
ETOT 5 5.0079045457127 -9.697E-06 5.596E-09 3.120E-05
|
|
ETOT 6 5.0079044210093 -1.247E-07 9.980E-11 2.323E-07
|
|
ETOT 7 5.0079044201246 -8.848E-10 8.647E-13 2.760E-09
|
|
|
|
At SCF step 7 vres2 = 2.76E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.689E-14; max= 86.473E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.89184489E+01 eigvalue= 6.51144406E-01 local= -1.10599805E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.49294329E+01 Hartree= 3.64525823E+00 xc= -1.67305926E+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= 5.66822049E+00 enl1= -1.73706352E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.61500359E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -6.53215717E+00 fr.nonlo= 1.58462043E+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= 0.5007904420E+01 Ha. Also 2DEtotal= 0.136272009510E+03 eV
|
|
(2DErelax= -1.6150035857E+01 Ha. 2DEnonrelax= 2.1157940277E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0079062317E+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 : the number of k-points, thanks to the symmetries,
|
|
is reduced to 72 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 36.736482661612 -4.711E+01 1.177E-01 3.445E+03
|
|
ETOT 2 5.5491337914007 -3.119E+01 1.811E-02 4.799E+01
|
|
ETOT 3 5.0124402207696 -5.367E-01 5.244E-04 7.984E-01
|
|
ETOT 4 5.0078738699298 -4.566E-03 4.271E-06 1.108E-02
|
|
ETOT 5 5.0078329738345 -4.090E-05 3.402E-08 8.050E-05
|
|
ETOT 6 5.0078327231662 -2.507E-07 2.043E-10 7.110E-07
|
|
ETOT 7 5.0078327199077 -3.258E-09 3.526E-12 3.159E-08
|
|
ETOT 8 5.0078327196979 -2.098E-10 1.396E-13 1.084E-09
|
|
|
|
At SCF step 8 vres2 = 1.08E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.898E-15; max= 13.964E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.53917583E+01 eigvalue= 1.86581351E-01 local= -5.05659730E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.32037316E+02 Hartree= 3.55211865E+01 xc= -1.09980794E+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= 9.29855099E+00 enl1= -2.56307141E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.88340056E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.65027426E+01 fr.nonlo= 1.26968882E+01 Ewald= 1.18438931E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.87269502E+01 frxc 2 = 2.15252646E+01
|
|
Resulting in :
|
|
2DEtotal= 0.5007832720E+01 Ha. Also 2DEtotal= 0.136270058442E+03 eV
|
|
(2DErelax= -7.8834005572E+01 Ha. 2DEnonrelax= 8.3841838291E+01 Ha)
|
|
( non-var. 2DEtotal : 5.0078231595E+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: t69o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -205.87053094223 -2.059E+02 1.119E+00 1.361E+03
|
|
ETOT 2 -218.51687188185 -1.265E+01 8.052E-03 2.052E+01
|
|
ETOT 3 -218.74443592647 -2.276E-01 2.340E-04 3.644E-01
|
|
ETOT 4 -218.74675617608 -2.320E-03 1.705E-06 9.113E-03
|
|
ETOT 5 -218.74679483761 -3.866E-05 3.222E-08 2.577E-04
|
|
ETOT 6 -218.74679667339 -1.836E-06 1.248E-09 7.159E-06
|
|
ETOT 7 -218.74679670709 -3.370E-08 2.343E-11 4.640E-08
|
|
ETOT 8 -218.74679670726 -1.666E-10 1.714E-13 7.683E-10
|
|
|
|
At SCF step 8 vres2 = 7.68E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.869E-15; max= 17.135E-14
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.64688884E+02 eigvalue= -5.63281391E+01 local= -5.92756474E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.37493591E+02 Hartree= 3.03195715E+01 xc= -1.71729688E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.89995921E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.18746797E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2187467967E+03 Ha. Also 2DEtotal= -0.595240305335E+04 eV
|
|
( non-var. 2DEtotal : -2.1874679558E+02 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1894012020410 -3.392E+00 5.230E-03 8.742E+01
|
|
ETOT 2 1.4394106452843 -7.500E-01 7.521E-04 6.015E+00
|
|
ETOT 3 1.3864706459945 -5.294E-02 2.852E-05 8.250E-02
|
|
ETOT 4 1.3860376580711 -4.330E-04 2.293E-07 1.223E-03
|
|
ETOT 5 1.3860331619167 -4.496E-06 3.414E-09 1.235E-05
|
|
ETOT 6 1.3860331143470 -4.757E-08 3.003E-11 1.434E-07
|
|
ETOT 7 1.3860331138345 -5.124E-10 3.771E-13 2.906E-09
|
|
|
|
At SCF step 7 vres2 = 2.91E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.023E-14; max= 37.708E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.11232950E+00 eigvalue= 2.97603081E-01 local= -2.53149611E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.04937155E+00 Hartree= 8.91376188E-01 xc= -3.53983133E-01
|
|
kin1= -4.87704857E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.45240291E-01 enl1= -1.32986740E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.19521771E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= -4.41577348E-01 fr.kin= 3.89361671E+00 fr.loc= 3.90545224E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 9.38025699E-01 fr.xc= -2.36004334E-01 Ewald= -3.24367664E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 7.65414498E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1386033114E+01 Ha. Also 2DEtotal= 0.377158791032E+02 eV
|
|
(2DErelax= -4.1952177092E+00 Ha. 2DEnonrelax= 5.5812508231E+00 Ha)
|
|
( non-var. 2DEtotal : 1.3860314386E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1896096390601 -3.392E+00 5.230E-03 8.743E+01
|
|
ETOT 2 1.4394462775443 -7.502E-01 7.523E-04 6.019E+00
|
|
ETOT 3 1.3864706385139 -5.298E-02 2.854E-05 8.251E-02
|
|
ETOT 4 1.3860376573788 -4.330E-04 2.292E-07 1.222E-03
|
|
ETOT 5 1.3860331620794 -4.495E-06 3.410E-09 1.237E-05
|
|
ETOT 6 1.3860331143601 -4.772E-08 3.007E-11 1.435E-07
|
|
ETOT 7 1.3860331138461 -5.141E-10 3.755E-13 2.934E-09
|
|
|
|
At SCF step 7 vres2 = 2.93E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.089E-14; max= 37.548E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.11232954E+00 eigvalue= 2.97603088E-01 local= -2.53149612E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.04937159E+00 Hartree= 8.91376204E-01 xc= -3.53983137E-01
|
|
kin1= -4.87704860E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.45240284E-01 enl1= -1.32986738E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.19521771E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= -4.41577348E-01 fr.kin= 3.89361671E+00 fr.loc= 3.90545224E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 9.38025699E-01 fr.xc= -2.36004334E-01 Ewald= -3.24367664E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 7.65414498E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1386033114E+01 Ha. Also 2DEtotal= 0.377158791035E+02 eV
|
|
(2DErelax= -4.1952177092E+00 Ha. 2DEnonrelax= 5.5812508231E+00 Ha)
|
|
( non-var. 2DEtotal : 1.3860314083E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 2.1897659670388 -3.391E+00 5.230E-03 8.744E+01
|
|
ETOT 2 1.4394751284304 -7.503E-01 7.524E-04 6.022E+00
|
|
ETOT 3 1.3864706756351 -5.300E-02 2.855E-05 8.252E-02
|
|
ETOT 4 1.3860376565549 -4.330E-04 2.291E-07 1.222E-03
|
|
ETOT 5 1.3860331620822 -4.494E-06 3.407E-09 1.236E-05
|
|
ETOT 6 1.3860331143717 -4.771E-08 3.006E-11 1.435E-07
|
|
ETOT 7 1.3860331138572 -5.145E-10 3.747E-13 2.942E-09
|
|
|
|
At SCF step 7 vres2 = 2.94E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.114E-14; max= 37.466E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.11232955E+00 eigvalue= 2.97603091E-01 local= -2.53149612E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.04937161E+00 Hartree= 8.91376211E-01 xc= -3.53983139E-01
|
|
kin1= -4.87704861E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.45240281E-01 enl1= -1.32986737E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.19521771E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= -4.41577348E-01 fr.kin= 3.89361671E+00 fr.loc= 3.90545224E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 9.38025699E-01 fr.xc= -2.36004334E-01 Ewald= -3.24367664E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 7.65414498E-01
|
|
Resulting in :
|
|
2DEtotal= 0.1386033114E+01 Ha. Also 2DEtotal= 0.377158791038E+02 eV
|
|
(2DErelax= -4.1952177092E+00 Ha. 2DEnonrelax= 5.5812508231E+00 Ha)
|
|
( non-var. 2DEtotal : 1.3860313962E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4996589662060 -2.957E+00 4.506E-03 8.046E+01
|
|
ETOT 2 0.90362703952997 -5.960E-01 3.402E-04 1.138E+00
|
|
ETOT 3 0.89623323831290 -7.394E-03 4.213E-06 6.025E-02
|
|
ETOT 4 0.89592898173329 -3.043E-04 1.727E-07 1.642E-03
|
|
ETOT 5 0.89592234136494 -6.640E-06 5.663E-09 1.117E-05
|
|
ETOT 6 0.89592230018086 -4.118E-08 3.915E-11 6.514E-08
|
|
ETOT 7 0.89592229991110 -2.698E-10 3.178E-13 7.394E-10
|
|
|
|
At SCF step 7 vres2 = 7.39E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.121E-15; max= 31.781E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.12300965E+00 eigvalue= 2.18583175E-01 local= -1.96290218E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -6.11869669E+00 Hartree= 2.82707108E+00 xc= -4.26060857E-01
|
|
kin1= -2.97065998E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.37065852E-01 enl1= 4.12086601E-01
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.56050334E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= 8.92969956E-02 fr.kin= 1.94680835E+00 fr.loc= -7.59814810E-01
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 1.02130469E-01 fr.xc= 4.28503362E-02 Ewald= 3.03515429E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8959222999E+00 Ha. Also 2DEtotal= 0.243792856116E+02 eV
|
|
(2DErelax= -3.5605033377E+00 Ha. 2DEnonrelax= 4.4564256376E+00 Ha)
|
|
( non-var. 2DEtotal : 8.9592135542E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4996540982067 -2.957E+00 4.506E-03 8.046E+01
|
|
ETOT 2 0.90363532465801 -5.960E-01 3.402E-04 1.138E+00
|
|
ETOT 3 0.89623360845206 -7.402E-03 4.216E-06 6.028E-02
|
|
ETOT 4 0.89592899648198 -3.046E-04 1.728E-07 1.645E-03
|
|
ETOT 5 0.89592234150496 -6.655E-06 5.668E-09 1.121E-05
|
|
ETOT 6 0.89592230017752 -4.133E-08 3.932E-11 6.530E-08
|
|
ETOT 7 0.89592229990767 -2.699E-10 3.182E-13 7.414E-10
|
|
|
|
At SCF step 7 vres2 = 7.41E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.266E-15; max= 31.819E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.12300962E+00 eigvalue= 2.18583173E-01 local= -1.96290216E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -6.11869666E+00 Hartree= 2.82707106E+00 xc= -4.26060854E-01
|
|
kin1= -2.97065997E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.37065850E-01 enl1= 4.12086602E-01
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.56050334E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= 8.92969956E-02 fr.kin= 1.94680835E+00 fr.loc= -7.59814810E-01
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 1.02130469E-01 fr.xc= 4.28503362E-02 Ewald= 3.03515429E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8959222999E+00 Ha. Also 2DEtotal= 0.243792856115E+02 eV
|
|
(2DErelax= -3.5605033377E+00 Ha. 2DEnonrelax= 4.4564256376E+00 Ha)
|
|
( non-var. 2DEtotal : 8.9592137157E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 40 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.4998321867217 -2.957E+00 4.506E-03 8.047E+01
|
|
ETOT 2 0.90364295499942 -5.962E-01 3.403E-04 1.139E+00
|
|
ETOT 3 0.89623404123752 -7.409E-03 4.220E-06 6.034E-02
|
|
ETOT 4 0.89592900604812 -3.050E-04 1.729E-07 1.647E-03
|
|
ETOT 5 0.89592234151648 -6.665E-06 5.675E-09 1.122E-05
|
|
ETOT 6 0.89592230017117 -4.135E-08 3.933E-11 6.543E-08
|
|
ETOT 7 0.89592229990095 -2.702E-10 3.187E-13 7.410E-10
|
|
|
|
At SCF step 7 vres2 = 7.41E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t69o_DS2_1WF7
|
|
-open ddk wf file :t69o_DS2_1WF8
|
|
-open ddk wf file :t69o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.336E-15; max= 31.872E-14
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.12300961E+00 eigvalue= 2.18583175E-01 local= -1.96290215E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -6.11869666E+00 Hartree= 2.82707106E+00 xc= -4.26060854E-01
|
|
kin1= -2.97065997E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.37065849E-01 enl1= 4.12086602E-01
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.56050334E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= 8.92969956E-02 fr.kin= 1.94680835E+00 fr.loc= -7.59814810E-01
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 1.02130469E-01 fr.xc= 4.28503362E-02 Ewald= 3.03515429E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8959222999E+00 Ha. Also 2DEtotal= 0.243792856113E+02 eV
|
|
(2DErelax= -3.5605033377E+00 Ha. 2DEnonrelax= 4.4564256376E+00 Ha)
|
|
( non-var. 2DEtotal : 8.9592137162E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
cartesian coordinates for strain terms (1/ucvol factor
|
|
for elastic tensor components not included)
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 5.0079061807 0.0000000000
|
|
1 1 2 1 2.5039530904 0.0000000000
|
|
1 1 3 1 2.5039530904 0.0000000000
|
|
1 1 1 2 -5.0078418141 -0.0000000000
|
|
1 1 2 2 -2.5039209070 0.0000000000
|
|
1 1 3 2 -2.5039209070 0.0000000000
|
|
1 1 1 4 -5.6248285458 0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
1 1 1 5 0.0000000000 0.0000000000
|
|
1 1 2 5 0.0000000000 0.0000000000
|
|
1 1 3 5 0.0000000000 0.0000000000
|
|
1 1 1 6 -0.0000000000 0.0000000000
|
|
1 1 2 6 -0.7812490383 0.0000000000
|
|
1 1 3 6 -0.7812490414 0.0000000000
|
|
|
|
2 1 1 1 2.5039530904 0.0000000000
|
|
2 1 2 1 5.0079061807 0.0000000000
|
|
2 1 3 1 2.5039530904 0.0000000000
|
|
2 1 1 2 -2.5039209070 0.0000000000
|
|
2 1 2 2 -5.0078418141 -0.0000000000
|
|
2 1 3 2 -2.5039209070 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -5.6248285458 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
2 1 1 5 -0.0000000000 0.0000000000
|
|
2 1 2 5 0.0000000000 0.0000000000
|
|
2 1 3 5 0.0000000000 0.0000000000
|
|
2 1 1 6 -0.7812490093 0.0000000000
|
|
2 1 2 6 -0.0000000000 0.0000000000
|
|
2 1 3 6 -0.7812490414 0.0000000000
|
|
|
|
3 1 1 1 2.5039530904 0.0000000000
|
|
3 1 2 1 2.5039530904 0.0000000000
|
|
3 1 3 1 5.0079061807 0.0000000000
|
|
3 1 1 2 -2.5039209070 0.0000000000
|
|
3 1 2 2 -2.5039209070 0.0000000000
|
|
3 1 3 2 -5.0078418141 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 -5.6248285458 0.0000000000
|
|
3 1 1 5 -0.0000000000 0.0000000000
|
|
3 1 2 5 -0.0000000000 0.0000000000
|
|
3 1 3 5 -0.0000000000 0.0000000000
|
|
3 1 1 6 -0.7812490093 0.0000000000
|
|
3 1 2 6 -0.7812490383 0.0000000000
|
|
3 1 3 6 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 -5.0078185174 0.0000000000
|
|
1 2 2 1 -2.5039092587 -0.0000000000
|
|
1 2 3 1 -2.5039092587 -0.0000000000
|
|
1 2 1 2 5.0078226548 0.0000000000
|
|
1 2 2 2 2.5039113274 0.0000000000
|
|
1 2 3 2 2.5039113274 0.0000000000
|
|
1 2 1 4 -44.7828137668 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
1 2 1 5 -0.0000000000 0.0000000000
|
|
1 2 2 5 -0.0000000000 0.0000000000
|
|
1 2 3 5 -0.0000000000 0.0000000000
|
|
1 2 1 6 -0.0000000000 0.0000000000
|
|
1 2 2 6 0.7812402353 0.0000000000
|
|
1 2 3 6 0.7812402600 0.0000000000
|
|
|
|
2 2 1 1 -2.5039092587 -0.0000000000
|
|
2 2 2 1 -5.0078185174 0.0000000000
|
|
2 2 3 1 -2.5039092587 -0.0000000000
|
|
2 2 1 2 2.5039113274 0.0000000000
|
|
2 2 2 2 5.0078226548 0.0000000000
|
|
2 2 3 2 2.5039113274 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -44.7828137668 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 1 5 -0.0000000000 0.0000000000
|
|
2 2 2 5 -0.0000000000 0.0000000000
|
|
2 2 3 5 0.0000000000 0.0000000000
|
|
2 2 1 6 0.7812401712 0.0000000000
|
|
2 2 2 6 0.0000000000 0.0000000000
|
|
2 2 3 6 0.7812402600 0.0000000000
|
|
|
|
3 2 1 1 -2.5039092587 -0.0000000000
|
|
3 2 2 1 -2.5039092587 -0.0000000000
|
|
3 2 3 1 -5.0078185174 -0.0000000000
|
|
3 2 1 2 2.5039113274 0.0000000000
|
|
3 2 2 2 2.5039113274 0.0000000000
|
|
3 2 3 2 5.0078226548 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -44.7828137668 0.0000000000
|
|
3 2 1 5 0.0000000000 0.0000000000
|
|
3 2 2 5 0.0000000000 0.0000000000
|
|
3 2 3 5 0.0000000000 0.0000000000
|
|
3 2 1 6 0.7812401712 0.0000000000
|
|
3 2 2 6 0.7812402353 0.0000000000
|
|
3 2 3 6 0.0000000000 0.0000000000
|
|
|
|
1 4 1 1 -5.6248133230 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -44.7828179120 0.0000000000
|
|
1 4 2 2 -0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -218.7467955756 0.0000000000
|
|
1 4 2 4 72.9155985252 0.0000000000
|
|
1 4 3 4 72.9155985252 0.0000000000
|
|
1 4 1 5 0.0000000000 0.0000000000
|
|
1 4 2 5 0.0000000000 0.0000000000
|
|
1 4 3 5 0.0000000000 0.0000000000
|
|
1 4 1 6 2.1380484945 0.0000000000
|
|
1 4 2 6 -2.1380484894 0.0000000000
|
|
1 4 3 6 -2.1380484733 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -5.6248133230 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -44.7828179120 0.0000000000
|
|
2 4 3 2 -0.0000000000 0.0000000000
|
|
2 4 1 4 72.9155985252 0.0000000000
|
|
2 4 2 4 -218.7467955756 0.0000000000
|
|
2 4 3 4 72.9155985252 0.0000000000
|
|
2 4 1 5 0.0000000000 0.0000000000
|
|
2 4 2 5 0.0000000000 0.0000000000
|
|
2 4 3 5 0.0000000000 0.0000000000
|
|
2 4 1 6 -2.1380484945 0.0000000000
|
|
2 4 2 6 2.1380484894 0.0000000000
|
|
2 4 3 6 -2.1380484733 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -5.6248133230 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -44.7828179120 0.0000000000
|
|
3 4 1 4 72.9155985252 0.0000000000
|
|
3 4 2 4 72.9155985252 0.0000000000
|
|
3 4 3 4 -218.7467955756 0.0000000000
|
|
3 4 1 5 0.0000000000 0.0000000000
|
|
3 4 2 5 0.0000000000 0.0000000000
|
|
3 4 3 5 0.0000000000 0.0000000000
|
|
3 4 1 6 -2.1380484945 0.0000000000
|
|
3 4 2 6 -2.1380484894 0.0000000000
|
|
3 4 3 6 2.1380484733 0.0000000000
|
|
|
|
1 5 1 5 1.3860314386 0.0000000000
|
|
1 5 2 5 0.6057057640 0.0000000000
|
|
1 5 3 5 0.6057057521 0.0000000000
|
|
1 5 1 6 -0.0000000000 0.0000000000
|
|
1 5 2 6 -0.0000000000 0.0000000000
|
|
1 5 3 6 -0.0000000000 0.0000000000
|
|
|
|
2 5 1 5 0.6057057960 0.0000000000
|
|
2 5 2 5 1.3860314083 0.0000000000
|
|
2 5 3 5 0.6057057521 0.0000000000
|
|
2 5 1 6 0.0000000000 0.0000000000
|
|
2 5 2 6 0.0000000000 0.0000000000
|
|
2 5 3 6 -0.0000000000 0.0000000000
|
|
|
|
3 5 1 5 0.6057057960 0.0000000000
|
|
3 5 2 5 0.6057057640 0.0000000000
|
|
3 5 3 5 1.3860313962 0.0000000000
|
|
3 5 1 6 0.0000000000 0.0000000000
|
|
3 5 2 6 -0.0000000000 0.0000000000
|
|
3 5 3 6 0.0000000000 0.0000000000
|
|
|
|
1 6 1 5 -0.0000000000 0.0000000000
|
|
1 6 2 5 -0.0000000000 0.0000000000
|
|
1 6 3 5 -0.0000000000 0.0000000000
|
|
1 6 1 6 0.8959213554 0.0000000000
|
|
1 6 2 6 -0.0000000000 0.0000000000
|
|
1 6 3 6 0.0000000000 0.0000000000
|
|
|
|
2 6 1 5 -0.0000000000 0.0000000000
|
|
2 6 2 5 0.0000000000 0.0000000000
|
|
2 6 3 5 0.0000000000 0.0000000000
|
|
2 6 1 6 -0.0000000000 0.0000000000
|
|
2 6 2 6 0.8959213716 0.0000000000
|
|
2 6 3 6 0.0000000000 0.0000000000
|
|
|
|
3 6 1 5 0.0000000000 0.0000000000
|
|
3 6 2 5 0.0000000000 0.0000000000
|
|
3 6 3 5 0.0000000000 0.0000000000
|
|
3 6 1 6 0.0000000000 0.0000000000
|
|
3 6 2 6 0.0000000000 0.0000000000
|
|
3 6 3 6 0.8959213716 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 0.0889724218 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0889712782 -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 0.0889724218 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 -0.0889712782 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 0.0889724218 0.0000000000
|
|
3 1 1 2 0.0000000000 -0.0000000000
|
|
3 1 2 2 0.0000000000 -0.0000000000
|
|
3 1 3 2 -0.0889712782 -0.0000000000
|
|
|
|
1 2 1 1 -0.0889708643 0.0000000000
|
|
1 2 2 1 0.0000000000 -0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 0.0889709378 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 -0.0889708643 -0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 0.0889709378 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 -0.0889708643 0.0000000000
|
|
3 2 1 2 0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 0.0889709378 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 9.7501435882 -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 9.7501435882 -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 9.7501435882 -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 2.1047807329 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 -2.1274061765 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 2.1047807329 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -2.1274061765 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 2.1047807329 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 -0.0000000000 0.0000000000
|
|
3 2 3 4 -2.1274061765 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 2.1047831557 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 2.1047831557 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 2.1047831557 0.0000000000
|
|
|
|
1 4 1 2 -2.1274068363 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 -2.1274068363 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 -2.1274068363 0.0000000000
|
|
|
|
|
|
|
|
|
|
Rigid-atom elastic tensor , in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 5 1 5 0.0046418053 0.0000000000
|
|
1 5 2 5 0.0020285025 0.0000000000
|
|
1 5 3 5 0.0020285025 0.0000000000
|
|
1 5 1 6 -0.0000000000 0.0000000000
|
|
1 5 2 6 -0.0000000000 0.0000000000
|
|
1 5 3 6 -0.0000000000 0.0000000000
|
|
|
|
2 5 1 5 0.0020285026 0.0000000000
|
|
2 5 2 5 0.0046418052 0.0000000000
|
|
2 5 3 5 0.0020285025 0.0000000000
|
|
2 5 1 6 0.0000000000 0.0000000000
|
|
2 5 2 6 0.0000000000 0.0000000000
|
|
2 5 3 6 -0.0000000000 0.0000000000
|
|
|
|
3 5 1 5 0.0020285026 0.0000000000
|
|
3 5 2 5 0.0020285025 0.0000000000
|
|
3 5 3 5 0.0046418052 0.0000000000
|
|
3 5 1 6 0.0000000000 0.0000000000
|
|
3 5 2 6 -0.0000000000 0.0000000000
|
|
3 5 3 6 0.0000000000 0.0000000000
|
|
|
|
1 6 1 5 -0.0000000000 0.0000000000
|
|
1 6 2 5 -0.0000000000 0.0000000000
|
|
1 6 3 5 -0.0000000000 0.0000000000
|
|
1 6 1 6 0.0030004316 0.0000000000
|
|
1 6 2 6 -0.0000000000 0.0000000000
|
|
1 6 3 6 0.0000000000 0.0000000000
|
|
|
|
2 6 1 5 -0.0000000000 0.0000000000
|
|
2 6 2 5 0.0000000000 0.0000000000
|
|
2 6 3 5 0.0000000000 0.0000000000
|
|
2 6 1 6 -0.0000000000 0.0000000000
|
|
2 6 2 6 0.0030004316 0.0000000000
|
|
2 6 3 6 0.0000000000 0.0000000000
|
|
|
|
3 6 1 5 0.0000000000 0.0000000000
|
|
3 6 2 5 0.0000000000 0.0000000000
|
|
3 6 3 5 0.0000000000 0.0000000000
|
|
3 6 1 6 0.0000000000 0.0000000000
|
|
3 6 2 6 0.0000000000 0.0000000000
|
|
3 6 3 6 0.0030004316 0.0000000000
|
|
|
|
Internal strain coupling parameters, in cartesian coordinates,
|
|
zero average net force deriv. has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 5 0.0000000000 0.0000000000
|
|
1 1 2 5 0.0000000000 0.0000000000
|
|
1 1 3 5 0.0000000000 0.0000000000
|
|
1 1 1 6 0.1472657098 0.0000000000
|
|
1 1 2 6 0.0000000000 0.0000000000
|
|
1 1 3 6 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 5 -0.0000000000 0.0000000000
|
|
2 1 2 5 -0.0000000000 0.0000000000
|
|
2 1 3 5 -0.0000000000 0.0000000000
|
|
2 1 1 6 0.0000000000 0.0000000000
|
|
2 1 2 6 0.1472657185 0.0000000000
|
|
2 1 3 6 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 5 -0.0000000000 0.0000000000
|
|
3 1 2 5 -0.0000000000 0.0000000000
|
|
3 1 3 5 -0.0000000000 0.0000000000
|
|
3 1 1 6 -0.0000000000 0.0000000000
|
|
3 1 2 6 -0.0000000000 0.0000000000
|
|
3 1 3 6 0.1472657211 0.0000000000
|
|
|
|
1 2 1 5 -0.0000000000 0.0000000000
|
|
1 2 2 5 -0.0000000000 0.0000000000
|
|
1 2 3 5 -0.0000000000 0.0000000000
|
|
1 2 1 6 -0.1472657098 0.0000000000
|
|
1 2 2 6 -0.0000000000 0.0000000000
|
|
1 2 3 6 0.0000000000 0.0000000000
|
|
|
|
2 2 1 5 0.0000000000 0.0000000000
|
|
2 2 2 5 0.0000000000 0.0000000000
|
|
2 2 3 5 0.0000000000 0.0000000000
|
|
2 2 1 6 -0.0000000000 0.0000000000
|
|
2 2 2 6 -0.1472657185 0.0000000000
|
|
2 2 3 6 0.0000000000 0.0000000000
|
|
|
|
3 2 1 5 0.0000000000 0.0000000000
|
|
3 2 2 5 0.0000000000 0.0000000000
|
|
3 2 3 5 0.0000000000 0.0000000000
|
|
3 2 1 6 0.0000000000 0.0000000000
|
|
3 2 2 6 0.0000000000 0.0000000000
|
|
3 2 3 6 -0.1472657211 0.0000000000
|
|
|
|
Rigid-atom proper piezoelectric tensor, in cartesian coordinates,
|
|
(from strain response)
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 5 0.0000000000 0.0000000000
|
|
1 4 2 5 0.0000000000 0.0000000000
|
|
1 4 3 5 0.0000000000 0.0000000000
|
|
1 4 1 6 -0.0120911304 0.0000000000
|
|
1 4 2 6 0.0000000000 0.0000000000
|
|
1 4 3 6 0.0000000000 0.0000000000
|
|
|
|
2 4 1 5 0.0000000000 0.0000000000
|
|
2 4 2 5 0.0000000000 0.0000000000
|
|
2 4 3 5 0.0000000000 0.0000000000
|
|
2 4 1 6 0.0000000000 0.0000000000
|
|
2 4 2 6 -0.0120911304 0.0000000000
|
|
2 4 3 6 0.0000000000 0.0000000000
|
|
|
|
3 4 1 5 0.0000000000 0.0000000000
|
|
3 4 2 5 0.0000000000 0.0000000000
|
|
3 4 3 5 0.0000000000 0.0000000000
|
|
3 4 1 6 0.0000000000 0.0000000000
|
|
3 4 2 6 0.0000000000 0.0000000000
|
|
3 4 3 6 -0.0120911303 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.559658E-06 2.559658E-06 2.559659E-06 1.568567E-03 1.568567E-03
|
|
1.568567E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.617799E-01 5.617800E-01 5.617802E-01 3.442606E+02 3.442606E+02
|
|
- 3.442606E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.559658E-06 2.559658E-06 4.043976E-06 1.568567E-03 1.568567E-03
|
|
1.729799E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.617799E-01 5.617800E-01 8.875502E-01 3.442606E+02 3.442606E+02
|
|
- 3.796470E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.559658E-06 2.559659E-06 4.043976E-06 1.568567E-03 1.568567E-03
|
|
1.729799E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.617799E-01 5.617802E-01 8.875501E-01 3.442606E+02 3.442606E+02
|
|
- 3.796470E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
2.559658E-06 2.559659E-06 4.043975E-06 1.568567E-03 1.568567E-03
|
|
1.729799E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 5.617800E-01 5.617802E-01 8.875500E-01 3.442606E+02 3.442606E+02
|
|
- 3.796470E+02
|
|
|
|
== 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
|
|
asr 0
|
|
chneut 0
|
|
diemac 9.00000000E+00
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -9.7658722915E+00
|
|
etotal2 -8.3150945870E+00
|
|
etotal3 8.9592229990E-01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 -1
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -2
|
|
iscf1 7
|
|
iscf2 -3
|
|
iscf3 7
|
|
ixc 7
|
|
jdtset 1 2 3
|
|
kpt1 0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
0.00000000E+00 1.25000000E-01 -2.50000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
1.25000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -1.25000000E-01
|
|
0.00000000E+00 3.75000000E-01 5.00000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
0.00000000E+00 1.25000000E-01 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 -2.50000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 3.75000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 5.00000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 2.50000000E-01 -2.50000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
2.50000000E-01 1.25000000E-01 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -1.25000000E-01
|
|
3.75000000E-01 0.00000000E+00 -2.50000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 3.75000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 -3.75000000E-01
|
|
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 2.50000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 2.50000000E-01 5.00000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 5.00000000E-01 -2.50000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 1.25000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 3.75000000E-01 -2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 -1.25000000E-01
|
|
3.75000000E-01 0.00000000E+00 5.00000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 2.50000000E-01 -2.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 -3.75000000E-01
|
|
5.00000000E-01 1.25000000E-01 -2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt3 0.00000000E+00 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 0.00000000E+00 -3.75000000E-01
|
|
0.00000000E+00 1.25000000E-01 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 -2.50000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 -3.75000000E-01
|
|
0.00000000E+00 3.75000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 5.00000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 2.50000000E-01 -2.50000000E-01
|
|
1.25000000E-01 3.75000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 -3.75000000E-01
|
|
2.50000000E-01 1.25000000E-01 -2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -1.25000000E-01
|
|
3.75000000E-01 0.00000000E+00 -2.50000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 3.75000000E-01
|
|
0.00000000E+00 3.75000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 -3.75000000E-01
|
|
0.00000000E+00 -3.75000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 -1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 2.50000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 2.50000000E-01 5.00000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 5.00000000E-01 -2.50000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 3.75000000E-01
|
|
2.50000000E-01 1.25000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -3.75000000E-01
|
|
2.50000000E-01 3.75000000E-01 -2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 -1.25000000E-01
|
|
3.75000000E-01 0.00000000E+00 5.00000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 2.50000000E-01 -2.50000000E-01
|
|
3.75000000E-01 3.75000000E-01 -1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 -3.75000000E-01
|
|
5.00000000E-01 1.25000000E-01 -2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 -1.25000000E-01
|
|
-3.75000000E-01 0.00000000E+00 -2.50000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
-2.50000000E-01 0.00000000E+00 -1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptrlatt -4 4 4 4 -4 4 4 4 -4
|
|
kptrlen 4.24400000E+01
|
|
P mkmem1 10
|
|
P mkmem2 128
|
|
P mkmem3 128
|
|
P mkqmem1 10
|
|
P mkqmem2 128
|
|
P mkqmem3 128
|
|
P mk1mem1 10
|
|
P mk1mem2 128
|
|
P mk1mem3 128
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
ndtset 3
|
|
ngfft 12 12 12
|
|
nkpt1 10
|
|
nkpt2 128
|
|
nkpt3 128
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nstep1 16
|
|
nstep2 15
|
|
nstep3 15
|
|
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
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 3
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 1
|
|
rfstrs1 0
|
|
rfstrs2 0
|
|
rfstrs3 3
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
strten1 2.9106802349E-04 2.9106802349E-04 2.9106802349E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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-18
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-08
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 0.00000000E+00
|
|
typat 1 2
|
|
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
|
|
0.18750 0.09375 0.09375 0.18750
|
|
wtk2 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
wtk3 0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
|
|
0.00781 0.00781
|
|
outvars : Printing only first 50 k-points.
|
|
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] Metric tensor formulation of strain in density-functional perturbation theory,
|
|
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
|
|
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
|
|
-
|
|
- [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= 6.1 wall= 6.7
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 13 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.1 wall= 6.7
|