mirror of https://github.com/abinit/abinit.git
2367 lines
112 KiB
Plaintext
2367 lines
112 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t147/t147.abi
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- output file -> t147.abo
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- root for input files -> t147i
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- root for output files -> t147o
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DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 3 mgfft = 36 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 2383 nfft = 46656 nkpt = 1
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================================================================================
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P This job should need less than 16.002 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = -3 lmnmax = 9 lnmax = 3
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mgfft = 36 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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- mkqmem = 4 mk1mem = 4 mpw = 2383
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nfft = 46656 nkpt = 4
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================================================================================
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P This job should need less than 14.953 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.584 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = -3 lmnmax = 9 lnmax = 3
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mgfft = 36 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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- mkqmem = 4 mk1mem = 4 mpw = 2383
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nfft = 46656 nkpt = 4
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================================================================================
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P This job should need less than 14.953 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.584 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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DATASET 4 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 9 lnmax = 3
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mgfft = 36 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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- mkqmem = 4 mk1mem = 4 mpw = 2383
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nfft = 46656 nkpt = 4
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================================================================================
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P This job should need less than 18.799 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.584 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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DATASET 5 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 3 mgfft = 36 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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mpw = 2383 nfft = 46656 nkpt = 4
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================================================================================
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P This job should need less than 17.013 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.584 Mbytes ; DEN or POT disk file : 0.358 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 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
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amu 1.00794000E+00 1.89984032E+01
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diemac 2.00000000E+00
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ecut 6.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 2
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getddk4 2
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getddk5 2
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getdkdk1 0
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getdkdk2 0
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getdkdk3 0
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getdkdk4 0
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getdkdk5 3
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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get1den1 0
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get1den2 0
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get1den3 0
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get1den4 0
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get1den5 4
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get1wf1 0
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get1wf2 0
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get1wf3 0
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get1wf4 0
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get1wf5 4
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iscf1 7
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iscf2 -3
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iscf3 -3
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iscf4 7
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iscf5 7
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ixc 7
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jdtset 1 2 3 4 5
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kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kptopt1 1
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kptopt2 2
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kptopt3 2
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kptopt4 2
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kptopt5 2
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 3.00000000E+04
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lw_qdrpl1 0
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lw_qdrpl2 0
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lw_qdrpl3 0
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lw_qdrpl4 0
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lw_qdrpl5 1
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P mkmem1 1
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P mkmem2 4
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P mkmem3 4
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P mkmem4 4
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P mkmem5 4
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P mkqmem1 1
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P mkqmem2 4
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P mkqmem3 4
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P mkqmem4 4
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P mkqmem5 4
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P mk1mem1 1
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P mk1mem2 4
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P mk1mem3 4
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P mk1mem4 4
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P mk1mem5 4
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natom 2
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nband1 4
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nband2 4
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nband3 4
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nband4 4
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nband5 4
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ndtset 5
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ngfft 36 36 36
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nkpt1 1
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nkpt2 4
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nkpt3 4
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nkpt4 4
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nkpt5 4
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nqpt1 0
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nqpt2 1
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nqpt3 1
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nqpt4 1
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nqpt5 1
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nstep 80
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nsym 8
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000
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occ5 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 1
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optdriver3 1
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optdriver4 1
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optdriver5 10
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prepalw1 0
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prepalw2 0
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prepalw3 0
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prepalw4 2
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prepalw5 0
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prtpot1 0
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prtpot2 1
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prtpot3 1
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prtpot4 1
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prtpot5 0
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rfelfd1 0
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rfelfd2 2
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rfelfd3 0
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rfelfd4 3
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rfelfd5 0
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rfphon1 0
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rfphon2 0
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rfphon3 0
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rfphon4 1
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rfphon5 0
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rf2_dkdk1 0
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rf2_dkdk2 0
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rf2_dkdk3 3
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rf2_dkdk4 0
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rf2_dkdk5 0
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 99
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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tolvrs1 1.00000000E-18
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolvrs4 1.00000000E-08
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tolvrs5 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-20
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tolwfr3 1.00000000E-20
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tolwfr4 0.00000000E+00
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tolwfr5 0.00000000E+00
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typat 1 2
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useylm 1
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wtk1 1.00000
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wtk2 0.25000 0.25000 0.25000 0.25000
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wtk3 0.25000 0.25000 0.25000 0.25000
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wtk4 0.25000 0.25000 0.25000 0.25000
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wtk5 0.25000 0.25000 0.25000 0.25000
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xangst -4.5847913352E-01 0.0000000000E+00 0.0000000000E+00
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4.5847913352E-01 0.0000000000E+00 0.0000000000E+00
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xcart -8.6640000000E-01 0.0000000000E+00 0.0000000000E+00
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8.6640000000E-01 0.0000000000E+00 0.0000000000E+00
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xred -5.7760000000E-02 0.0000000000E+00 0.0000000000E+00
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5.7760000000E-02 0.0000000000E+00 0.0000000000E+00
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znucl 1.00000 9.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2383, }
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cutoff_energies: {ecut: 6.0, 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
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R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
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R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
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Unit cell volume ucvol= 3.3750000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
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ecut(hartree)= 6.000 => boxcut(ratio)= 2.17656
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/h.fhi
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/h.fhi
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- N standard fhi98 ini: Troullier-Martins scheme, llocal= 2
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- 1.00000 1.00000 20191111 znucl, zion, pspdat
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6 7 0 0 387 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.024700 amesh (Hamman grid)
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Note: local psp for atom with Z= 1.0
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pspatm : epsatm= -0.00585208
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--- l ekb(1:nproj) -->
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/f.fhi
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/f.fhi
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- F standard fhi98 ini: Troullier-Martins scheme, llocal= 2
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- 9.00000 7.00000 20201102 znucl, zion, pspdat
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6 7 2 2 477 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.024700 amesh (Hamman grid)
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pspatm : epsatm= 3.96133470
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--- l ekb(1:nproj) -->
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0 2.753113
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1 -3.755035
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pspatm: atomic psp has been read and splines computed
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3.16438610E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 2383.000 2383.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-18, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -15.958947444243 -1.596E+01 1.378E-03 4.018E+03
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ETOT 2 -20.867313880545 -4.908E+00 4.569E-01 1.340E+03
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ETOT 3 -21.345368126909 -4.781E-01 2.109E-03 3.281E+02
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ETOT 4 -21.408593458462 -6.323E-02 1.220E-05 1.797E+02
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ETOT 5 -21.470525621489 -6.193E-02 2.381E-05 3.570E+01
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ETOT 6 -21.486710970313 -1.619E-02 7.906E-06 1.236E+00
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ETOT 7 -21.487316121107 -6.052E-04 5.676E-06 6.958E-02
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ETOT 8 -21.487332710103 -1.659E-05 1.436E-06 5.187E-02
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ETOT 9 -21.487377988863 -4.528E-05 2.125E-07 3.759E-04
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ETOT 10 -21.487378319699 -3.308E-07 1.529E-09 3.039E-05
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ETOT 11 -21.487378351085 -3.139E-08 3.258E-11 7.855E-07
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ETOT 12 -21.487378351394 -3.098E-10 1.504E-12 1.358E-07
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ETOT 13 -21.487378351490 -9.568E-11 4.333E-14 1.448E-09
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ETOT 14 -21.487378351492 -1.410E-12 2.036E-14 4.426E-11
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ETOT 15 -21.487378351490 1.481E-12 9.225E-18 9.068E-13
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ETOT 16 -21.487378351490 -2.949E-13 1.729E-18 1.188E-14
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ETOT 17 -21.487378351491 -6.040E-13 3.805E-19 6.297E-16
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ETOT 18 -21.487378351491 8.171E-14 4.346E-21 4.542E-17
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ETOT 19 -21.487378351491 -3.553E-14 1.829E-21 2.637E-18
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ETOT 20 -21.487378351491 -1.386E-13 1.938E-22 5.667E-20
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At SCF step 20 vres2 = 5.67E-20 < tolvrs= 1.00E-18 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 3.23967461E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 5.81801780E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 5.81801780E-04 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 15.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 15.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 15.0000000, ]
|
|
lattice_lengths: [ 15.00000, 15.00000, 15.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.3750000E+03
|
|
convergence: {deltae: -1.386E-13, res2: 5.667E-20, residm: 1.938E-22, diffor: null, }
|
|
etotal : -2.14873784E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : -3.09338918E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.23967461E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.81801780E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.81801780E-04, ]
|
|
pressure_GPa: -1.4589E+01
|
|
xred :
|
|
- [ -5.7760E-02, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 5.7760E-02, 0.0000E+00, 0.0000E+00, F]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.33652927E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 2.33652927E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 2.33652927E-01, max: 2.33652927E-01, mean: 2.33652927E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 3.94457603
|
|
2 2.00000 6.71498771
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 96.884E-24; max= 19.381E-23
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.057760000000 0.000000000000 0.000000000000
|
|
0.057760000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.0235E+00; max dE/dt= 3.5048E+00; dE/dt below (all hartree)
|
|
1 3.504793673457 0.000000000000 0.000000000000
|
|
2 -3.504794143839 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.45847913352238 0.00000000000000 0.00000000000000
|
|
2 0.45847913352238 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.23365292724317 -0.00000000000000 -0.00000000000000
|
|
2 0.23365292724317 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3489958E-01 2.3365293E-01 1.568E-08 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -12.01491558974651 -0.00000000000000 -0.00000000000000
|
|
2 12.01491558974651 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.9368148E+00 1.2014916E+01 8.063E-07 0.000E+00 0.000E+00 e/A
|
|
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
|
|
= 7.937658128850 7.937658128850 7.937658128850 angstroms
|
|
prteigrs : about to open file t147o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.30934 Average Vxc (hartree)= -0.04703
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.80657 -0.51893 -0.30984 -0.30934
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.00478664649274E+01
|
|
hartree : 1.48515882941036E+01
|
|
xc : -4.01113551991429E+00
|
|
Ewald energy : -1.99989469875513E+00
|
|
psp_core : 9.37595880166218E-03
|
|
local_psp : -4.16267542576000E+01
|
|
non_local_psp : 1.24157540694565E+00
|
|
total_energy : -2.14873783514910E+01
|
|
total_energy_eV : -5.84701300467477E+02
|
|
band_energy : -5.88935022011777E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.23967461E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.81801780E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.81801780E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4589E+01 GPa]
|
|
- sigma(1 1)= 9.53145017E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.71171965E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.71171965E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2383, }
|
|
cutoff_energies: {ecut: 6.0, 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
|
|
Unit cell volume ucvol= 3.3750000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17656
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -1.2322233931264 -1.232E+00 3.605E-04 0.000E+00
|
|
ETOT 2 -1.2326488132262 -4.254E-04 9.920E-08 0.000E+00
|
|
ETOT 3 -1.2326489015519 -8.833E-08 6.334E-11 0.000E+00
|
|
ETOT 4 -1.2326489016595 -1.076E-10 1.566E-13 0.000E+00
|
|
ETOT 5 -1.2326489016598 -2.220E-13 2.705E-16 0.000E+00
|
|
ETOT 6 -1.2326489016598 5.107E-15 8.542E-19 0.000E+00
|
|
ETOT 7 -1.2326489016598 -8.882E-16 2.395E-21 0.000E+00
|
|
|
|
At SCF step 7 max residual= 2.39E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.528E-22; max= 23.948E-22
|
|
dfpt_looppert : ek2= 2.8073541408E+00
|
|
f-sum rule ratio= 9.0481301754E-01
|
|
prteigrs : about to open file t147t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.00009 -0.00024 0.00071 -0.00025
|
|
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= 1.87691816E+00 eigvalue= 6.94764029E-01 local= -1.36831217E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.54013057E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.92788846E-02 enl1= 7.48327681E-02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.23264890E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1232648902E+01 Ha. Also 2DEtotal= -0.335420824277E+02 eV
|
|
( non-var. 2DEtotal : -1.2326489016E+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: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -1.2179902795310 -1.218E+00 4.100E-04 0.000E+00
|
|
ETOT 2 -1.2186440880151 -6.538E-04 9.003E-07 0.000E+00
|
|
ETOT 3 -1.2186449873898 -8.994E-07 7.324E-10 0.000E+00
|
|
ETOT 4 -1.2186449888847 -1.495E-09 1.971E-12 0.000E+00
|
|
ETOT 5 -1.2186449888875 -2.764E-12 2.224E-15 0.000E+00
|
|
ETOT 6 -1.2186449888875 -2.665E-15 6.547E-18 0.000E+00
|
|
ETOT 7 -1.2186449888875 6.439E-15 8.024E-21 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.02E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.818E-22; max= 80.240E-22
|
|
dfpt_looppert : ek2= 2.8073541408E+00
|
|
f-sum rule ratio= 8.9083359830E-01
|
|
prteigrs : about to open file t147t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.00020 0.00018 -0.00006 -0.00079
|
|
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= 1.54309015E+00 eigvalue= 5.41561255E-01 local= -9.04898317E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.50088539E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.88919010E-02 enl1= 6.35954132E-02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.21864499E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1218644989E+01 Ha. Also 2DEtotal= -0.331610165817E+02 eV
|
|
( non-var. 2DEtotal : -1.2186449889E+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: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -1.2179902795170 -1.218E+00 4.100E-04 0.000E+00
|
|
ETOT 2 -1.2186440880011 -6.538E-04 9.003E-07 0.000E+00
|
|
ETOT 3 -1.2186449873758 -8.994E-07 7.324E-10 0.000E+00
|
|
ETOT 4 -1.2186449888707 -1.495E-09 1.971E-12 0.000E+00
|
|
ETOT 5 -1.2186449888735 -2.761E-12 2.224E-15 0.000E+00
|
|
ETOT 6 -1.2186449888735 -3.553E-15 6.547E-18 0.000E+00
|
|
ETOT 7 -1.2186449888735 -2.220E-15 8.024E-21 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.02E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.818E-22; max= 80.240E-22
|
|
dfpt_looppert : ek2= 2.8073541408E+00
|
|
f-sum rule ratio= 8.9083359829E-01
|
|
prteigrs : about to open file t147t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 4 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.00020 0.00018 -0.00006 -0.00079
|
|
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= 1.54309015E+00 eigvalue= 5.41561255E-01 local= -9.04898317E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -2.50088539E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.88919010E-02 enl1= 6.35954132E-02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.21864499E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1218644989E+01 Ha. Also 2DEtotal= -0.331610165813E+02 eV
|
|
( non-var. 2DEtotal : -1.2186449889E+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 0.5869609967 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 0.5384945991 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 0.5384945991 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: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2383, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
|
|
Unit cell volume ucvol= 3.3750000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17656
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.42741638135283 -4.274E-01 4.130E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 4.13E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.878E-22; max= 41.302E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.76831232E-01 eigvalue= 3.88956581E-01 local= -3.13181702E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.36102586E-04 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.39346564281474 -3.935E-01 2.462E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 2.46E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.290E-22; max= 24.624E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59247782E-01 eigvalue= 3.23835368E-01 local= -1.77444351E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.05617849E-04 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.39346564280543 -3.935E-01 2.462E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 2.46E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.290E-22; max= 24.624E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.59247782E-01 eigvalue= 3.23835368E-01 local= -1.77444351E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.05617849E-04 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.17752966072487 -1.775E-01 3.783E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 3.78E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.248E-22; max= 37.825E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.12872063E-01 eigvalue= 1.24109551E-01 local= -7.39110133E-02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= -5.84558218E-04 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.20365035902012 -2.037E-01 6.327E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 6.33E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.800E-22; max= 63.266E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.56292326E-01 eigvalue= 1.27431245E-01 local= -1.03600989E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.19285381E-03 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.20365035902201 -2.037E-01 6.327E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 6.33E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 45.800E-22; max= 63.266E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.56292326E-01 eigvalue= 1.27431245E-01 local= -1.03600989E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.19285381E-03 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF9
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.17752966072319 -1.775E-01 3.783E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 3.78E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.248E-22; max= 37.825E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.12872063E-01 eigvalue= 1.24109551E-01 local= -7.39110133E-02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= -5.84558218E-04 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 3 idir2 = 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF9
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.19085775359177 -1.909E-01 7.838E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 7.84E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.200E-22; max= 78.376E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.21801058E-01 eigvalue= 1.40591369E-01 local= -9.52724069E-02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.40281011E-03 enl1= 0.00000000E+00
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : 2nd derivative wrt k, idir1 = 2 idir2 = 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.19085775359525 -1.909E-01 7.838E-21 0.000E+00
|
|
|
|
At SCF step 1 max residual= 7.84E-21 < tolwfr= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.200E-22; max= 78.376E-22
|
|
|
|
One components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.21801058E-01 eigvalue= 1.40591369E-01 local= -9.52724069E-02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 0.00000000E+00 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.40281011E-03 enl1= 0.00000000E+00
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2383, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
|
|
Unit cell volume ucvol= 3.3750000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17656
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 1 ipert= 2
|
|
4) idir= 2 ipert= 2
|
|
5) idir= 1 ipert= 4
|
|
6) idir= 2 ipert= 4
|
|
|
|
The following reducible perturbations will also be
|
|
explicitly calculated for a correct subsequent
|
|
execution of the longwave driver:
|
|
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
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 8 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 350.51231423148 -1.273E+02 1.059E-01 1.619E+04
|
|
ETOT 2 321.76982719217 -2.874E+01 3.998E-02 3.563E+03
|
|
ETOT 3 310.28689307858 -1.148E+01 4.863E-03 7.017E+01
|
|
ETOT 4 310.19675042329 -9.014E-02 3.569E-05 4.351E+00
|
|
ETOT 5 310.18609965942 -1.065E-02 2.477E-06 6.106E-01
|
|
ETOT 6 310.18564758525 -4.521E-04 3.277E-07 1.418E-02
|
|
ETOT 7 310.18564334034 -4.245E-06 1.076E-09 2.048E-03
|
|
ETOT 8 310.18564194324 -1.397E-06 7.487E-10 2.468E-05
|
|
ETOT 9 310.18564193946 -3.785E-09 1.492E-12 4.149E-07
|
|
ETOT 10 310.18564193936 -9.962E-11 2.636E-14 4.924E-08
|
|
ETOT 11 310.18564193933 -2.569E-11 1.603E-14 4.183E-10
|
|
|
|
At SCF step 11 vres2 = 4.18E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 77.998E-16; max= 16.032E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.95704669E+02 eigvalue= 6.36368690E+01 local= -1.19346461E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.35213565E+02 Hartree= 5.19479867E+01 xc= -2.00735757E+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= -4.26270421E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.67606781E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -1.29828071E+02 fr.nonlo= 0.00000000E+00 Ewald= 6.07620494E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.3101856419E+03 Ha. Also 2DEtotal= 0.844058057067E+04 eV
|
|
(2DErelax= -1.6760678097E+02 Ha. 2DEnonrelax= 4.7779242291E+02 Ha)
|
|
( non-var. 2DEtotal : 3.1018564036E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -15.576748041480 -1.221E+02 1.353E-01 6.533E+03
|
|
ETOT 2 -28.614867980523 -1.304E+01 6.287E-03 4.344E+02
|
|
ETOT 3 -30.416191707598 -1.801E+00 8.888E-04 2.711E+01
|
|
ETOT 4 -30.440468748367 -2.428E-02 7.267E-06 6.771E-01
|
|
ETOT 5 -30.440657007284 -1.883E-04 1.965E-07 1.420E-02
|
|
ETOT 6 -30.440657509254 -5.020E-07 2.073E-10 6.016E-04
|
|
ETOT 7 -30.440657647909 -1.387E-07 1.177E-10 1.837E-05
|
|
ETOT 8 -30.440657649391 -1.482E-09 7.596E-13 3.939E-07
|
|
ETOT 9 -30.440657649425 -3.476E-11 2.535E-14 7.303E-09
|
|
|
|
At SCF step 9 vres2 = 7.30E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.231E-15; max= 25.350E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.50589114E+02 eigvalue= 3.75042506E+01 local= -6.92307090E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.73976163E+02 Hartree= 3.12131275E+01 xc= -1.44203393E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.33263825E+00 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.36988082E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 4.07425518E+02 fr.nonlo= 0.00000000E+00 Ewald= -3.00878094E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= -0.3044065765E+02 Ha. Also 2DEtotal= -0.828332420249E+03 eV
|
|
(2DErelax= -1.3698808152E+02 Ha. 2DEnonrelax= 1.0654742387E+02 Ha)
|
|
( non-var. 2DEtotal : -3.0440657803E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 3031.5081198545 -1.778E+03 1.725E+00 9.428E+05
|
|
ETOT 2 1022.8481947036 -2.009E+03 2.402E+00 1.846E+05
|
|
ETOT 3 316.06755980281 -7.068E+02 2.681E-01 3.113E+03
|
|
ETOT 4 310.49751681173 -5.570E+00 3.955E-03 3.201E+02
|
|
ETOT 5 310.18599565189 -3.115E-01 1.481E-04 2.162E+00
|
|
ETOT 6 310.18553918324 -4.565E-04 2.106E-07 1.317E-01
|
|
ETOT 7 310.18552293519 -1.625E-05 1.541E-09 5.971E-03
|
|
ETOT 8 310.18552048544 -2.450E-06 1.315E-09 1.131E-04
|
|
ETOT 9 310.18552046398 -2.146E-08 1.234E-11 1.923E-06
|
|
ETOT 10 310.18552046337 -6.048E-10 1.359E-13 9.754E-08
|
|
ETOT 11 310.18552046314 -2.292E-10 1.840E-14 3.659E-09
|
|
|
|
At SCF step 11 vres2 = 3.66E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.106E-15; max= 18.401E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.05311135E+03 eigvalue= 8.48997768E+02 local= -2.19762509E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.77369920E+03 Hartree= 2.15125170E+03 xc= -4.09196194E+02
|
|
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= 5.28191635E+01 enl1= -2.25018275E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.49935877E+03
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 4.09950934E+03 fr.nonlo= 1.02414456E+02 Ewald= 6.07620494E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.3101855205E+03 Ha. Also 2DEtotal= 0.844057726514E+04 eV
|
|
(2DErelax= -4.4993587731E+03 Ha. 2DEnonrelax= 4.8095442936E+03 Ha)
|
|
( non-var. 2DEtotal : 3.1018555655E+02 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1861.0226985444 -2.428E+03 3.686E+00 7.136E+05
|
|
ETOT 2 227.13652373737 -1.634E+03 8.349E-01 6.493E+04
|
|
ETOT 3 -29.377349153027 -2.565E+02 1.081E-01 1.175E+03
|
|
ETOT 4 -30.435838070793 -1.058E+00 5.872E-04 1.183E+01
|
|
ETOT 5 -30.438043576037 -2.206E-03 1.110E-06 4.618E-01
|
|
ETOT 6 -30.438079677112 -3.610E-05 3.257E-08 2.536E-02
|
|
ETOT 7 -30.438081191137 -1.514E-06 1.376E-09 8.266E-04
|
|
ETOT 8 -30.438081214702 -2.357E-08 2.592E-11 1.104E-05
|
|
ETOT 9 -30.438081216865 -2.163E-09 1.553E-12 1.587E-07
|
|
ETOT 10 -30.438081217227 -3.629E-10 3.482E-15 2.344E-09
|
|
|
|
At SCF step 10 vres2 = 2.34E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.136E-16; max= 34.818E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.85037112E+03 eigvalue= 7.13343609E+02 local= -1.85292333E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.21719109E+03 Hartree= 1.93770282E+03 xc= -3.83462647E+02
|
|
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= 5.40344189E+01 enl1= -4.20940975E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.31906607E+03
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 4.32769843E+03 fr.nonlo= 2.61807657E+02 Ewald= -3.00878094E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= -0.3043808122E+02 Ha. Also 2DEtotal= -0.828262311964E+03 eV
|
|
(2DErelax= -4.3190660730E+03 Ha. 2DEnonrelax= 4.2886279918E+03 Ha)
|
|
( non-var. 2DEtotal : -3.0438039937E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -0.84054085882765 -8.405E-01 8.259E-04 2.795E+02
|
|
ETOT 2 -1.4178427033645 -5.773E-01 3.935E-04 8.018E+01
|
|
ETOT 3 -1.6942633505414 -2.764E-01 3.008E-04 3.976E-01
|
|
ETOT 4 -1.6952672303876 -1.004E-03 1.620E-07 2.794E-02
|
|
ETOT 5 -1.6953028894381 -3.566E-05 4.521E-08 1.983E-03
|
|
ETOT 6 -1.6953046950322 -1.806E-06 1.483E-09 8.102E-05
|
|
ETOT 7 -1.6953047793100 -8.428E-08 4.825E-11 6.185E-06
|
|
ETOT 8 -1.6953047794398 -1.298E-10 6.483E-14 2.585E-07
|
|
ETOT 9 -1.6953047795473 -1.074E-10 2.578E-14 2.412E-08
|
|
ETOT 10 -1.6953047795722 -2.496E-11 1.908E-14 2.653E-10
|
|
|
|
At SCF step 10 vres2 = 2.65E-10 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 71.476E-16; max= 19.084E-15
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.11302670E+00 eigvalue= 9.36310704E-01 local= -8.43963422E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -3.39061023E+00 Hartree= 7.11225182E-01 xc= -2.46553995E-01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.52602845E-02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.69530478E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1695304780E+01 Ha. Also 2DEtotal= -0.461315891166E+02 eV
|
|
( non-var. 2DEtotal : -1.6953051151E+00 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t147o_DS2_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 80, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -1.3604942916083 -1.360E+00 2.272E-03 1.920E+02
|
|
ETOT 2 -1.7991265547254 -4.386E-01 3.273E-04 2.332E+01
|
|
ETOT 3 -1.8703971167598 -7.127E-02 3.748E-05 2.746E-01
|
|
ETOT 4 -1.8707197962856 -3.227E-04 1.724E-07 2.483E-02
|
|
ETOT 5 -1.8707261336511 -6.337E-06 2.150E-09 7.553E-04
|
|
ETOT 6 -1.8707268297007 -6.960E-07 3.072E-10 5.692E-06
|
|
ETOT 7 -1.8707268318545 -2.154E-09 2.331E-12 2.253E-07
|
|
ETOT 8 -1.8707268319109 -5.636E-11 1.622E-14 6.678E-09
|
|
|
|
At SCF step 8 vres2 = 6.68E-09 < tolvrs= 1.00E-08 =>converged.
|
|
-open ddk wf file :t147o_DS2_1WF7
|
|
-open ddk wf file :t147o_DS2_1WF8
|
|
-open ddk wf file :t147o_DS2_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.220E-15; max= 16.223E-15
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.13118378E+00 eigvalue= 1.16478693E+00 local= -9.14257885E-01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -3.74145661E+00 Hartree= 7.34405441E-01 xc= -3.18954852E-01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 7.35663629E-02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.87072683E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1870726832E+01 Ha. Also 2DEtotal= -0.509050659203E+02 eV
|
|
( non-var. 2DEtotal : -1.8707283057E+00 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 0.761494 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 0.873343 0.000000
|
|
2 3 0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 0.000000 0.000000
|
|
3 3 0.873343 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 -1.251754E-01 0.000000E+00 0.000000E+00
|
|
1 2 0.000000E+00 -1.875038E-01 0.000000E+00
|
|
1 3 0.000000E+00 0.000000E+00 -1.875038E-01
|
|
2 1 1.251754E-01 0.000000E+00 0.000000E+00
|
|
2 2 0.000000E+00 1.875038E-01 0.000000E+00
|
|
2 3 0.000000E+00 0.000000E+00 1.875038E-01
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 310.1856403596 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -310.1855456395 -0.0000000000
|
|
1 1 2 2 0.0000000000 0.0000000000
|
|
1 1 3 2 0.0000000000 -0.0000000000
|
|
1 1 1 4 -4.6773820503 0.0000000000
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 0.0000000000
|
|
2 1 2 1 -30.4406578027 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 30.4407306713 -0.0000000000
|
|
2 1 3 2 -0.0000000000 -0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -4.7176198893 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 -30.4406578027 0.0000000000
|
|
3 1 1 2 0.0000000000 -0.0000000000
|
|
3 1 2 2 -0.0000000000 -0.0000000000
|
|
3 1 3 2 30.4407306713 -0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -4.7176198893 0.0000000000
|
|
|
|
1 2 1 1 -310.1855395789 0.0000000000
|
|
1 2 2 1 0.0000000000 -0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 310.1855565458 0.0000000000
|
|
1 2 2 2 -0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
1 2 1 4 -40.8034935114 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 -0.0000000000
|
|
2 2 2 1 30.4407187356 0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 -30.4380399373 0.0000000000
|
|
2 2 3 2 0.0000000000 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -40.0604889962 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
3 2 2 1 -0.0000000000 0.0000000000
|
|
3 2 3 1 30.4407187356 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 -30.4380399373 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -40.0604889962 0.0000000000
|
|
|
|
1 4 1 1 -4.6773822358 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -40.8034733062 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -1.6953051151 0.0000000000
|
|
1 4 2 4 0.0000000000 0.0000000000
|
|
1 4 3 4 0.0000000000 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -4.7176144247 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -40.0604241622 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 0.0000000000 0.0000000000
|
|
2 4 2 4 -1.8707283057 0.0000000000
|
|
2 4 3 4 0.0000000000 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -4.7176144247 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -40.0604241622 0.0000000000
|
|
3 4 1 4 0.0000000000 0.0000000000
|
|
3 4 2 4 0.0000000000 0.0000000000
|
|
3 4 3 4 -1.8707283057 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 1.3786024251 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -1.3786024251 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 -0.1352921363 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 0.0000000000 0.0000000000
|
|
2 1 2 2 0.1352921363 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 -0.1352921363 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 0.1352921363 0.0000000000
|
|
|
|
1 2 1 1 -1.3786023981 0.0000000000
|
|
1 2 2 1 0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 0.0000000000
|
|
1 2 1 2 1.3786023981 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 0.1352920833 0.0000000000
|
|
2 2 3 1 -0.0000000000 0.0000000000
|
|
2 2 1 2 -0.0000000000 0.0000000000
|
|
2 2 2 2 -0.1352920833 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 0.1352920833 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 0.0000000000 0.0000000000
|
|
3 2 3 2 -0.1352920833 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 1.0359754919 -0.0000000000
|
|
1 4 2 4 -0.0000000000 -0.0000000000
|
|
1 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 -0.0000000000 -0.0000000000
|
|
2 4 2 4 1.0396980876 -0.0000000000
|
|
2 4 3 4 -0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 -0.0000000000 -0.0000000000
|
|
3 4 2 4 -0.0000000000 -0.0000000000
|
|
3 4 3 4 1.0396980876 -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 -0.1251753931 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 0.1251753931 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 -0.1875038393 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
2 2 2 4 0.1875038393 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 -0.1875038393 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 0.1875038393 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 -0.1251770158 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -0.1875085638 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -0.1875085638 0.0000000000
|
|
|
|
1 4 1 2 0.1251770158 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 0.1875085638 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 0.1875085638 0.0000000000
|
|
|
|
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-8.805706E-03 -8.805706E-03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2.810913E-02
|
|
Phonon frequencies in cm-1 :
|
|
- -1.932629E+03 -1.932629E+03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 6.169241E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-8.805706E-03 -8.805706E-03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2.810971E-02
|
|
Phonon frequencies in cm-1 :
|
|
- -1.932629E+03 -1.932629E+03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 6.169367E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-8.805706E-03 -8.801608E-03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2.810913E-02
|
|
Phonon frequencies in cm-1 :
|
|
- -1.932629E+03 -1.931730E+03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 6.169241E+03
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-8.805706E-03 -8.801608E-03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2.810913E-02
|
|
Phonon frequencies in cm-1 :
|
|
- -1.932629E+03 -1.931730E+03 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 6.169241E+03
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2383, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 10, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : get1wf/=0, take file _1WF from output of DATASET 4.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 2.
|
|
|
|
mkfilename : getdkdk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
mkfilename : get1den/=0, take file _DEN from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.0000000 0.0000000 G(2)= 0.0000000 0.0666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 15.0000000 G(3)= 0.0000000 0.0000000 0.0666667
|
|
Unit cell volume ucvol= 3.3750000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17656
|
|
|
|
The list of irreducible elements of the spatial-dispersion third-order energy derivatives is:
|
|
(in reduced coordinates except for strain pert.)
|
|
|
|
i1dir i1pert i2dir i2pert i3dir i3pert
|
|
1) 1 4 1 1 1 10
|
|
2) 2 4 2 1 1 10
|
|
3) 1 4 1 2 1 10
|
|
4) 2 4 2 2 1 10
|
|
5) 2 4 1 1 2 10
|
|
6) 1 4 2 1 2 10
|
|
7) 2 4 1 2 2 10
|
|
8) 1 4 2 2 2 10
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t147o_DS1_WFK
|
|
|
|
================================================================================
|
|
==> Compute spatial-dispersion 3rd-order energy derivatives <==
|
|
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF10
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF1
|
|
|
|
LONGWAVE : perts : 4.1 / 1.1 / 10.1
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF2
|
|
|
|
LONGWAVE : perts : 4.1 / 1.2 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF4
|
|
|
|
LONGWAVE : perts : 4.1 / 2.1 / 10.1
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF5
|
|
|
|
LONGWAVE : perts : 4.1 / 2.2 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF11
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF1
|
|
|
|
LONGWAVE : perts : 4.2 / 1.1 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF2
|
|
|
|
LONGWAVE : perts : 4.2 / 1.2 / 10.1
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF4
|
|
|
|
LONGWAVE : perts : 4.2 / 2.1 / 10.2
|
|
-inwffil : will read wavefunctions from disk file t147o_DS4_1WF5
|
|
|
|
LONGWAVE : perts : 4.2 / 2.2 / 10.1
|
|
|
|
|
|
-- Spatial-dispersion 3rd-order derivatives completed --
|
|
|
|
First real-space moment of the polarization response
|
|
to an atomic displacementatom, in cartesian coordinates,
|
|
(1/ucvol factor not included),
|
|
efidir atom atdir qgrdir real part imaginary part
|
|
1 1 1 1 0.2096031943 -0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 1 -0.6533569569 -0.0000000000
|
|
1 2 2 1 0.0000000000 -0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 -0.6784774174 -0.0000000000
|
|
2 1 3 1 0.0000000000 -0.0000000000
|
|
2 2 1 1 0.0000000000 -0.0000000000
|
|
2 2 2 1 0.6171797686 -0.0000000000
|
|
2 2 3 1 0.0000000000 -0.0000000000
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 -0.0000000000
|
|
3 1 3 1 -0.6784774174 -0.0000000000
|
|
3 2 1 1 0.0000000000 -0.0000000000
|
|
3 2 2 1 0.0000000000 -0.0000000000
|
|
3 2 3 1 0.6171797686 -0.0000000000
|
|
|
|
1 1 1 2 0.0000000000 -0.0000000000
|
|
1 1 2 2 0.0876575140 -0.0000000000
|
|
1 1 3 2 0.0000000000 -0.0000000000
|
|
1 2 1 2 0.0000000000 -0.0000000000
|
|
1 2 2 2 -0.3213315177 -0.0000000000
|
|
1 2 3 2 0.0000000000 -0.0000000000
|
|
2 1 1 2 0.3753238508 -0.0000000000
|
|
2 1 2 2 0.0000000000 -0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.4790271123 -0.0000000000
|
|
2 2 2 2 0.0000000000 -0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
3 1 1 2 0.0000000000 -0.0000000000
|
|
3 1 2 2 0.0000000000 -0.0000000000
|
|
3 1 3 2 0.0000000000 -0.0000000000
|
|
3 2 1 2 0.0000000000 -0.0000000000
|
|
3 2 2 2 0.0000000000 -0.0000000000
|
|
3 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
1 1 1 3 0.0000000000 -0.0000000000
|
|
1 1 2 3 0.0000000000 -0.0000000000
|
|
1 1 3 3 0.0876575140 -0.0000000000
|
|
1 2 1 3 0.0000000000 -0.0000000000
|
|
1 2 2 3 0.0000000000 -0.0000000000
|
|
1 2 3 3 -0.3213315177 -0.0000000000
|
|
2 1 1 3 0.0000000000 -0.0000000000
|
|
2 1 2 3 0.0000000000 -0.0000000000
|
|
2 1 3 3 0.0000000000 -0.0000000000
|
|
2 2 1 3 0.0000000000 -0.0000000000
|
|
2 2 2 3 0.0000000000 -0.0000000000
|
|
2 2 3 3 0.0000000000 -0.0000000000
|
|
3 1 1 3 0.3753238508 -0.0000000000
|
|
3 1 2 3 0.0000000000 -0.0000000000
|
|
3 1 3 3 0.0000000000 -0.0000000000
|
|
3 2 1 3 -0.4790271123 -0.0000000000
|
|
3 2 2 3 0.0000000000 -0.0000000000
|
|
3 2 3 3 0.0000000000 -0.0000000000
|
|
|
|
Quadrupole tensor, in cartesian coordinates,
|
|
efidir atom atdir qgrdir real part imaginary part
|
|
1 1 1 1 0.4192063885 -0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 1 -1.3067139138 -0.0000000000
|
|
1 2 2 1 0.0000000000 -0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 -0.5908199034 -0.0000000000
|
|
2 1 3 1 0.0000000000 -0.0000000000
|
|
2 2 1 1 0.0000000000 -0.0000000000
|
|
2 2 2 1 0.2958482509 -0.0000000000
|
|
2 2 3 1 0.0000000000 -0.0000000000
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 -0.0000000000
|
|
3 1 3 1 -0.5908199034 -0.0000000000
|
|
3 2 1 1 0.0000000000 -0.0000000000
|
|
3 2 2 1 0.0000000000 -0.0000000000
|
|
3 2 3 1 0.2958482509 -0.0000000000
|
|
|
|
1 1 1 2 0.0000000000 -0.0000000000
|
|
1 1 2 2 -0.5908199034 -0.0000000000
|
|
1 1 3 2 0.0000000000 -0.0000000000
|
|
1 2 1 2 0.0000000000 -0.0000000000
|
|
1 2 2 2 0.2958482509 -0.0000000000
|
|
1 2 3 2 0.0000000000 -0.0000000000
|
|
2 1 1 2 0.7506477016 -0.0000000000
|
|
2 1 2 2 0.0000000000 -0.0000000000
|
|
2 1 3 2 0.0000000000 -0.0000000000
|
|
2 2 1 2 -0.9580542246 -0.0000000000
|
|
2 2 2 2 0.0000000000 -0.0000000000
|
|
2 2 3 2 0.0000000000 -0.0000000000
|
|
3 1 1 2 0.0000000000 -0.0000000000
|
|
3 1 2 2 0.0000000000 -0.0000000000
|
|
3 1 3 2 0.0000000000 -0.0000000000
|
|
3 2 1 2 0.0000000000 -0.0000000000
|
|
3 2 2 2 0.0000000000 -0.0000000000
|
|
3 2 3 2 0.0000000000 -0.0000000000
|
|
|
|
1 1 1 3 0.0000000000 -0.0000000000
|
|
1 1 2 3 0.0000000000 -0.0000000000
|
|
1 1 3 3 -0.5908199034 -0.0000000000
|
|
1 2 1 3 0.0000000000 -0.0000000000
|
|
1 2 2 3 0.0000000000 -0.0000000000
|
|
1 2 3 3 0.2958482509 -0.0000000000
|
|
2 1 1 3 0.0000000000 -0.0000000000
|
|
2 1 2 3 0.0000000000 -0.0000000000
|
|
2 1 3 3 0.0000000000 -0.0000000000
|
|
2 2 1 3 0.0000000000 -0.0000000000
|
|
2 2 2 3 0.0000000000 -0.0000000000
|
|
2 2 3 3 0.0000000000 -0.0000000000
|
|
3 1 1 3 0.7506477016 -0.0000000000
|
|
3 1 2 3 0.0000000000 -0.0000000000
|
|
3 1 3 3 0.0000000000 -0.0000000000
|
|
3 2 1 3 -0.9580542246 -0.0000000000
|
|
3 2 2 3 0.0000000000 -0.0000000000
|
|
3 2 3 3 0.0000000000 -0.0000000000
|
|
|
|
Electronic (clamped-ion) contribution to the piezoelectric tensor,
|
|
in cartesian coordinates, (from sum rule of dynamic quadrupoles or P^1 tensor)
|
|
efidir atdir qgrdir real part imaginary part
|
|
1 1 1 0.0001314826 -0.0000000000
|
|
1 2 1 -0.0000000000 -0.0000000000
|
|
1 3 1 -0.0000000000 -0.0000000000
|
|
2 1 1 -0.0000000000 -0.0000000000
|
|
2 2 1 0.0000181623 -0.0000000000
|
|
2 3 1 -0.0000000000 -0.0000000000
|
|
3 1 1 -0.0000000000 -0.0000000000
|
|
3 2 1 -0.0000000000 -0.0000000000
|
|
3 3 1 0.0000181623 -0.0000000000
|
|
|
|
1 1 2 -0.0000000000 -0.0000000000
|
|
1 2 2 0.0000692367 -0.0000000000
|
|
1 3 2 -0.0000000000 -0.0000000000
|
|
2 1 2 0.0000307269 -0.0000000000
|
|
2 2 2 -0.0000000000 -0.0000000000
|
|
2 3 2 -0.0000000000 -0.0000000000
|
|
3 1 2 -0.0000000000 -0.0000000000
|
|
3 2 2 -0.0000000000 -0.0000000000
|
|
3 3 2 -0.0000000000 -0.0000000000
|
|
|
|
1 1 3 -0.0000000000 -0.0000000000
|
|
1 2 3 -0.0000000000 -0.0000000000
|
|
1 3 3 0.0000692367 -0.0000000000
|
|
2 1 3 -0.0000000000 -0.0000000000
|
|
2 2 3 -0.0000000000 -0.0000000000
|
|
2 3 3 -0.0000000000 -0.0000000000
|
|
3 1 3 0.0000307269 -0.0000000000
|
|
3 2 3 -0.0000000000 -0.0000000000
|
|
3 3 3 -0.0000000000 -0.0000000000
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
|
|
amu 1.00794000E+00 1.89984032E+01
|
|
diemac 2.00000000E+00
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal1 -2.1487378351E+01
|
|
etotal2 -1.2186449889E+00
|
|
etotal3 -1.9085775360E-01
|
|
etotal4 -1.8707268319E+00
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -2.3365292724E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
2.3365292724E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 2
|
|
getddk4 2
|
|
getddk5 2
|
|
getdkdk1 0
|
|
getdkdk2 0
|
|
getdkdk3 0
|
|
getdkdk4 0
|
|
getdkdk5 3
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
get1den1 0
|
|
get1den2 0
|
|
get1den3 0
|
|
get1den4 0
|
|
get1den5 4
|
|
get1wf1 0
|
|
get1wf2 0
|
|
get1wf3 0
|
|
get1wf4 0
|
|
get1wf5 4
|
|
iscf1 7
|
|
iscf2 -3
|
|
iscf3 -3
|
|
iscf4 7
|
|
iscf5 7
|
|
ixc 7
|
|
jdtset 1 2 3 4 5
|
|
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kpt4 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kpt5 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptopt5 2
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 3.00000000E+04
|
|
lw_qdrpl1 0
|
|
lw_qdrpl2 0
|
|
lw_qdrpl3 0
|
|
lw_qdrpl4 0
|
|
lw_qdrpl5 1
|
|
P mkmem1 1
|
|
P mkmem2 4
|
|
P mkmem3 4
|
|
P mkmem4 4
|
|
P mkmem5 4
|
|
P mkqmem1 1
|
|
P mkqmem2 4
|
|
P mkqmem3 4
|
|
P mkqmem4 4
|
|
P mkqmem5 4
|
|
P mk1mem1 1
|
|
P mk1mem2 4
|
|
P mk1mem3 4
|
|
P mk1mem4 4
|
|
P mk1mem5 4
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
ndtset 5
|
|
ngfft 36 36 36
|
|
nkpt1 1
|
|
nkpt2 4
|
|
nkpt3 4
|
|
nkpt4 4
|
|
nkpt5 4
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nstep 80
|
|
nsym 8
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 10
|
|
prepalw1 0
|
|
prepalw2 0
|
|
prepalw3 0
|
|
prepalw4 2
|
|
prepalw5 0
|
|
prtpot1 0
|
|
prtpot2 1
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 0
|
|
rfelfd1 0
|
|
rfelfd2 2
|
|
rfelfd3 0
|
|
rfelfd4 3
|
|
rfelfd5 0
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 0
|
|
rf2_dkdk1 0
|
|
rf2_dkdk2 0
|
|
rf2_dkdk3 3
|
|
rf2_dkdk4 0
|
|
rf2_dkdk5 0
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 99
|
|
strten1 3.2396746113E-04 5.8180178019E-04 5.8180178019E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
|
|
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
|
|
tolvrs1 1.00000000E-18
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 1.00000000E-08
|
|
tolvrs5 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 1.00000000E-20
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 2
|
|
useylm 1
|
|
wtk1 1.00000
|
|
wtk2 0.25000 0.25000 0.25000 0.25000
|
|
wtk3 0.25000 0.25000 0.25000 0.25000
|
|
wtk4 0.25000 0.25000 0.25000 0.25000
|
|
wtk5 0.25000 0.25000 0.25000 0.25000
|
|
xangst -4.5847913352E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.5847913352E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart -8.6640000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.6640000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred -5.7760000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
5.7760000000E-02 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000 9.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity,
|
|
- M. Royo and M. Stengel, Phys. Rev. X 9, 021050 (2019).
|
|
- Comment : Flexoelectricity (see lw_flexo) or dynamical quadrupoles (see lw_qdrpl) have been computed.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#royo2019
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [5] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [7] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 9.1 wall= 9.1
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================================================================================
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Calculation completed.
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.Delivered 43 WARNINGs and 19 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 9.1 wall= 9.1
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