mirror of https://github.com/abinit/abinit.git
3339 lines
154 KiB
Plaintext
3339 lines
154 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 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t64/t64.abi
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- output file -> t64.abo
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- root for input files -> t64i
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- root for output files -> t64o
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DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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mpw = 365 nfft = 6912 nkpt = 4
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================================================================================
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P This job should need less than 2.665 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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mpw = 365 nfft = 6912 nkpt = 4
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================================================================================
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P This job should need less than 1.821 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 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 = 365
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nfft = 6912 nkpt = 4
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================================================================================
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P This job should need less than 2.348 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 27 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 1 n1xccc = 2501 ntypat = 1 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 = 365
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nfft = 6912 nkpt = 4
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================================================================================
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P This job should need less than 2.348 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 2
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lnmax = 2 mgfft = 27 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 4
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mpw = 365 nfft = 6912 nkpt = 4
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================================================================================
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P This job should need less than 2.665 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.055 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 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
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amu 2.80855000E+01
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diemac 1.00000000E+00
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diemix 3.33333333E-01
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dilatmx 1.05000000E+00
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d3e_pert1_elfd1 0
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d3e_pert1_elfd2 0
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d3e_pert1_elfd3 0
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d3e_pert1_elfd4 0
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d3e_pert1_elfd5 1
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d3e_pert1_phon1 0
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d3e_pert1_phon2 0
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d3e_pert1_phon3 0
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d3e_pert1_phon4 0
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d3e_pert1_phon5 1
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d3e_pert2_elfd1 0
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d3e_pert2_elfd2 0
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d3e_pert2_elfd3 0
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d3e_pert2_elfd4 0
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d3e_pert2_elfd5 1
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d3e_pert3_elfd1 0
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d3e_pert3_elfd2 0
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d3e_pert3_elfd3 0
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d3e_pert3_elfd4 0
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d3e_pert3_elfd5 1
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ecut 7.00000000E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 0
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getddk4 3
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getddk5 0
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getden1 0
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getden2 1
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getden3 0
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getden4 0
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getden5 1
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getwfk1 0
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getwfk2 1
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getwfk3 2
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getwfk4 2
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getwfk5 2
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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 -2
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iscf3 7
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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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kpt 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 1.20000000E+01
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P mkmem 4
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P mkqmem 4
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P mk1mem 4
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natom 2
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nband 4
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ndtset 5
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ngfft 27 16 16
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nkpt 4
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nstep 16
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nsym 1
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ntime 100
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 0
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optdriver3 1
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optdriver4 1
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optdriver5 5
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prepanl1 0
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prepanl2 0
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prepanl3 0
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prepanl4 1
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prepanl5 0
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prtpot1 0
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prtpot2 0
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prtpot3 1
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prtpot4 1
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prtpot5 0
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rfelfd1 0
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rfelfd2 0
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rfelfd3 2
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rfelfd4 3
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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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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 1
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toldfe1 1.00000000E-12 Hartree
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toldfe2 0.00000000E+00 Hartree
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toldfe3 0.00000000E+00 Hartree
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toldfe4 0.00000000E+00 Hartree
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toldfe5 0.00000000E+00 Hartree
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tolvrs1 0.00000000E+00
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolvrs4 1.00000000E-22
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tolvrs5 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-22
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tolwfr3 1.00000000E-22
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tolwfr4 0.00000000E+00
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tolwfr5 0.00000000E+00
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typat 1 1
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wtk 0.25000 0.25000 0.25000 0.25000
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xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
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1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
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xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
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2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
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xred -2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
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2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 14.00000
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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: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 365, }
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cutoff_energies: {ecut: 7.0, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
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R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
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Unit cell volume ucvol= 3.6000000E+02 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= 27 16 16
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ecut(hartree)= 7.718 => boxcut(ratio)= 2.07907
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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/PseudosTM_pwteter/14si.pspnc
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
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- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
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- 14.00000 4.00000 940714 znucl, zion, pspdat
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1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.43386982
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--- l ekb(1:nproj) -->
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0 3.287949
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1 1.849886
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pspatm: atomic psp has been read and splines computed
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2.29419171E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 365.000 365.000
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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: 16, nline: 4, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-12, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -8.6356938376609 -8.636E+00 1.123E-03 4.902E+01
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ETOT 2 -8.6801283882774 -4.443E-02 1.018E-04 2.577E+00
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ETOT 3 -8.6818914544287 -1.763E-03 1.023E-05 5.083E-01
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ETOT 4 -8.6822177545312 -3.263E-04 1.274E-05 3.142E-01
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ETOT 5 -8.6824709307870 -2.532E-04 2.194E-06 5.046E-02
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ETOT 6 -8.6825133210435 -4.239E-05 5.934E-07 7.650E-03
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ETOT 7 -8.6824954119675 1.791E-05 6.907E-07 3.067E-02
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ETOT 8 -8.6825198258496 -2.441E-05 1.121E-07 1.815E-03
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ETOT 9 -8.6825206293120 -8.035E-07 9.056E-09 1.287E-03
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ETOT 10 -8.6825165343876 4.095E-06 1.994E-07 2.790E-03
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ETOT 11 -8.6825185657531 -2.031E-06 1.082E-08 1.547E-03
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ETOT 12 -8.6825219630409 -3.397E-06 3.216E-08 1.228E-04
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ETOT 13 -8.6825215252743 4.378E-07 3.754E-08 5.465E-04
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ETOT 14 -8.6825220478808 -5.226E-07 7.756E-10 7.086E-05
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ETOT 15 -8.6825222222291 -1.743E-07 1.690E-09 6.110E-06
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ETOT 16 -8.6825222331335 -1.090E-08 1.229E-10 2.915E-06
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 9.95476184E-05 sigma(3 2)= 1.91768199E-10
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sigma(2 2)= 2.87633977E-04 sigma(3 1)= -2.55026227E-10
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sigma(3 3)= 2.87701090E-04 sigma(2 1)= -1.74198104E-10
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scprqt: WARNING -
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nstep= 16 was not enough SCF cycles to converge;
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maximum energy difference= 1.090E-08 exceeds toldfe= 1.000E-12
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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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- [ 10.0000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 6.0000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 6.0000000, ]
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lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.6000000E+02
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convergence: {deltae: -1.090E-08, res2: 2.915E-06, residm: 1.229E-10, diffor: null, }
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etotal : -8.68252223E+00
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entropy : 0.00000000E+00
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fermie : 1.05968439E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 9.95476184E-05, -1.74198104E-10, -2.55026227E-10, ]
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- [ -1.74198104E-10, 2.87633977E-04, 1.91768199E-10, ]
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- [ -2.55026227E-10, 1.91768199E-10, 2.87701090E-04, ]
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pressure_GPa: -6.6186E+00
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xred :
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- [ -2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
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- [ 2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
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cartesian_forces: # hartree/bohr
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- [ 2.56508211E-02, -5.49539382E-08, -6.28226305E-08, ]
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- [ -2.56508211E-02, 5.49539382E-08, 6.28226305E-08, ]
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force_length_stats: {min: 2.56508211E-02, max: 2.56508211E-02, mean: 2.56508211E-02, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 1.61915134
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2 2.00000 1.61909303
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 35.759E-12; max= 12.293E-11
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reduced coordinates (array xred) for 2 atoms
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-0.212200000000 0.000000000000 0.000000000000
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0.212200000000 0.000000000000 0.000000000000
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rms dE/dt= 1.4810E-01; max dE/dt= 2.5651E-01; dE/dt below (all hartree)
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1 -0.256507239047 0.000000127870 0.000000261915
|
|
2 0.256509182997 -0.000000531578 -0.000000491957
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.12291403662798 0.00000000000000 0.00000000000000
|
|
2 1.12291403662798 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.02565082110222 -0.00000005495394 -0.00000006282263
|
|
2 -0.02565082110222 0.00000005495394 0.00000006282263
|
|
frms,max,avg= 1.4809508E-02 2.5650821E-02 -9.720E-08 3.364E-08 1.917E-08 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 1.31901814365058 -0.00000282584488 -0.00000323046927
|
|
2 -1.31901814365058 0.00000282584488 0.00000323046927
|
|
frms,max,avg= 7.6153548E-01 1.3190181E+00 -4.998E-06 1.730E-06 9.858E-07 e/A
|
|
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
|
|
= 5.291772085900 3.175063251540 3.175063251540 angstroms
|
|
prteigrs : about to open file t64o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.10597 Average Vxc (hartree)= -0.32047
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.18933 -0.07940 0.09080 0.10597
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.75966676103892E+00
|
|
hartree : 5.90253401713733E-01
|
|
xc : -3.34188520878420E+00
|
|
Ewald energy : -7.74556193811080E+00
|
|
psp_core : 6.37275476174552E-02
|
|
local_psp : -2.89761841736531E+00
|
|
non_local_psp : 1.88889562075668E+00
|
|
total_energy : -8.68252223313352E+00
|
|
total_energy_eV : -2.36263445358781E+02
|
|
band_energy : -1.43946903394891E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.95476184E-05 sigma(3 2)= 1.91768199E-10
|
|
sigma(2 2)= 2.87633977E-04 sigma(3 1)= -2.55026227E-10
|
|
sigma(3 3)= 2.87701090E-04 sigma(2 1)= -1.74198104E-10
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.6186E+00 GPa]
|
|
- sigma(1 1)= 2.92879156E+00 sigma(3 2)= 5.64201426E-06
|
|
- sigma(2 2)= 8.46248234E+00 sigma(3 1)= -7.50312939E-06
|
|
- sigma(3 3)= 8.46445688E+00 sigma(2 1)= -5.12508431E-06
|
|
|
|
================================================================================
|
|
== 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: 365, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
|
|
Unit cell volume ucvol= 3.6000000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 16 16
|
|
ecut(hartree)= 7.718 => boxcut(ratio)= 2.07907
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t64o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
5.76E-23 3.34E-23 4.58E-23 1.64E-19
|
|
-1.8934E-01 -7.9401E-02 9.0793E-02 1.0596E-01
|
|
prteigrs : nnsclo,ikpt= 16 1 max resid (excl. the buffer)= 1.63824E-19
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
prteigrs : nnsclo,ikpt= 16 2 max resid (excl. the buffer)= 1.62039E-19
|
|
prteigrs : nnsclo,ikpt= 16 3 max resid (excl. the buffer)= 1.56784E-19
|
|
prteigrs : nnsclo,ikpt= 16 4 max resid (excl. the buffer)= 1.65511E-19
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough non-SCF iterations to converge;
|
|
maximum residual= 1.655E-19 exceeds tolwfr= 1.000E-22
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 6.0000000, ]
|
|
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.6000000E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.655E-19, diffor: 0.000E+00, }
|
|
etotal : -8.68252223E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.05968439E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ -2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.61915134
|
|
2 2.00000 1.61909303
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.546E-21; max= 16.551E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.212200000000 0.000000000000 0.000000000000
|
|
0.212200000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -1.12291403662798 0.00000000000000 0.00000000000000
|
|
2 1.12291403662798 0.00000000000000 0.00000000000000
|
|
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
|
|
= 5.291772085900 3.175063251540 3.175063251540 angstroms
|
|
prteigrs : about to open file t64o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.18934 -0.07940 0.09079 0.10596
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 365, }
|
|
cutoff_energies: {ecut: 7.0, 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 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
|
|
Unit cell volume ucvol= 3.6000000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 16 16
|
|
ecut(hartree)= 7.718 => boxcut(ratio)= 2.07907
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -4.7357418136890 -4.736E+00 1.775E+00 0.000E+00
|
|
ETOT 2 -4.8818803708937 -1.461E-01 1.199E-03 0.000E+00
|
|
ETOT 3 -4.8879635785238 -6.083E-03 1.884E-04 0.000E+00
|
|
ETOT 4 -4.8882590004048 -2.954E-04 1.183E-06 0.000E+00
|
|
ETOT 5 -4.8882734564693 -1.446E-05 1.602E-07 0.000E+00
|
|
ETOT 6 -4.8882741768769 -7.204E-07 2.664E-09 0.000E+00
|
|
ETOT 7 -4.8882742128667 -3.599E-08 3.667E-10 0.000E+00
|
|
ETOT 8 -4.8882742146819 -1.815E-09 6.421E-12 0.000E+00
|
|
ETOT 9 -4.8882742147736 -9.170E-11 9.174E-13 0.000E+00
|
|
ETOT 10 -4.8882742147784 -4.814E-12 1.601E-14 0.000E+00
|
|
ETOT 11 -4.8882742147785 -7.638E-14 2.364E-15 0.000E+00
|
|
ETOT 12 -4.8882742147785 2.487E-14 4.089E-17 0.000E+00
|
|
ETOT 13 -4.8882742147785 -5.507E-14 6.148E-18 0.000E+00
|
|
ETOT 14 -4.8882742147787 -1.465E-13 1.056E-19 0.000E+00
|
|
ETOT 15 -4.8882742147787 -2.842E-14 1.601E-20 0.000E+00
|
|
ETOT 16 -4.8882742147786 9.326E-14 2.737E-22 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
maximum residual= 2.737E-22 exceeds tolwfr= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 96.059E-24; max= 27.373E-23
|
|
dfpt_looppert : ek2= 6.3165468167E+00
|
|
f-sum rule ratio= 1.6341436833E+00 (note : ecutsm/=0)
|
|
prteigrs : about to open file t64t_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)
|
|
0.06467 -0.22454 0.27711 0.06103
|
|
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= 5.67757359E+01 eigvalue= -1.10515194E+01 local= -6.71802746E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.03221451E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.63443323E+01 enl1= 5.45596651E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.88827421E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.4888274215E+01 Ha. Also 2DEtotal= -0.133016706071E+03 eV
|
|
( non-var. 2DEtotal : -4.8882742147E+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: 3, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -49.691610046684 -4.969E+01 7.438E+00 0.000E+00
|
|
ETOT 2 -50.157467783751 -4.659E-01 4.759E-04 0.000E+00
|
|
ETOT 3 -50.163085073205 -5.617E-03 1.173E-04 0.000E+00
|
|
ETOT 4 -50.163307693265 -2.226E-04 5.620E-07 0.000E+00
|
|
ETOT 5 -50.163317182579 -9.489E-06 2.038E-07 0.000E+00
|
|
ETOT 6 -50.163317689068 -5.065E-07 1.322E-09 0.000E+00
|
|
ETOT 7 -50.163317717527 -2.846E-08 5.269E-10 0.000E+00
|
|
ETOT 8 -50.163317719555 -2.028E-09 5.359E-12 0.000E+00
|
|
ETOT 9 -50.163317719707 -1.513E-10 2.326E-12 0.000E+00
|
|
ETOT 10 -50.163317719717 -9.983E-12 3.005E-14 0.000E+00
|
|
ETOT 11 -50.163317719713 3.894E-12 1.275E-14 0.000E+00
|
|
ETOT 12 -50.163317719719 -6.665E-12 1.731E-16 0.000E+00
|
|
ETOT 13 -50.163317719717 2.068E-12 7.197E-17 0.000E+00
|
|
ETOT 14 -50.163317719719 -1.698E-12 1.002E-18 0.000E+00
|
|
ETOT 15 -50.163317719718 1.371E-12 4.106E-19 0.000E+00
|
|
ETOT 16 -50.163317719718 -6.395E-13 5.807E-21 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
maximum residual= 5.807E-21 exceeds tolwfr= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.810E-22; max= 58.068E-22
|
|
dfpt_looppert : ek2= 1.7545963380E+01
|
|
f-sum rule ratio= 6.0232354428E+00 (note : ecutsm/=0)
|
|
prteigrs : about to open file t64t_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)
|
|
0.19351 0.20035 0.05815 -0.23624
|
|
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= 1.62103304E+03 eigvalue= -3.77848069E+02 local= -1.95325383E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.05683469E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 7.60232172E+02 enl1= 5.35683307E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.01633177E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.5016331772E+02 Ha. Also 2DEtotal= -0.136501329416E+04 eV
|
|
( non-var. 2DEtotal : -5.0163317717E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -49.663657067969 -4.966E+01 7.438E+00 0.000E+00
|
|
ETOT 2 -50.129406943235 -4.657E-01 4.758E-04 0.000E+00
|
|
ETOT 3 -50.135023164000 -5.616E-03 1.175E-04 0.000E+00
|
|
ETOT 4 -50.135248193497 -2.250E-04 5.705E-07 0.000E+00
|
|
ETOT 5 -50.135257933340 -9.740E-06 2.055E-07 0.000E+00
|
|
ETOT 6 -50.135258455780 -5.224E-07 1.369E-09 0.000E+00
|
|
ETOT 7 -50.135258485234 -2.945E-08 5.432E-10 0.000E+00
|
|
ETOT 8 -50.135258487347 -2.113E-09 5.624E-12 0.000E+00
|
|
ETOT 9 -50.135258487507 -1.596E-10 2.443E-12 0.000E+00
|
|
ETOT 10 -50.135258487516 -9.031E-12 3.212E-14 0.000E+00
|
|
ETOT 11 -50.135258487518 -2.878E-12 1.366E-14 0.000E+00
|
|
ETOT 12 -50.135258487515 3.361E-12 1.887E-16 0.000E+00
|
|
ETOT 13 -50.135258487519 -3.467E-12 7.859E-17 0.000E+00
|
|
ETOT 14 -50.135258487517 1.194E-12 1.113E-18 0.000E+00
|
|
ETOT 15 -50.135258487518 -8.811E-13 4.572E-19 0.000E+00
|
|
ETOT 16 -50.135258487520 -1.805E-12 6.581E-21 0.000E+00
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
maximum residual= 6.581E-21 exceeds tolwfr= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 16.747E-22; max= 65.814E-22
|
|
dfpt_looppert : ek2= 1.7545963380E+01
|
|
f-sum rule ratio= 6.0198443054E+00 (note : ecutsm/=0)
|
|
prteigrs : about to open file t64t_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)
|
|
0.19352 0.20035 0.05805 -0.23665
|
|
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= 1.62009079E+03 eigvalue= -3.77627642E+02 local= -1.95212871E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.05623968E+02 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 7.59800820E+02 enl1= 5.35345077E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.01352585E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.5013525849E+02 Ha. Also 2DEtotal= -0.136424976362E+04 eV
|
|
( non-var. 2DEtotal : -5.0135258485E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 19.3412795490 0.0000000000
|
|
1 2 0.0000000000 0.0000000000
|
|
1 3 0.0000000000 0.0000000000
|
|
2 1 0.0000000000 0.0000000000
|
|
2 2 204.9822225526 0.0000000000
|
|
2 3 0.0000000000 0.0000000000
|
|
3 1 0.0000000000 0.0000000000
|
|
3 2 0.0000000000 0.0000000000
|
|
3 3 204.8625072491 0.0000000000
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 365, }
|
|
cutoff_energies: {ecut: 7.0, 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 2.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
|
|
Unit cell volume ucvol= 3.6000000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 16 16
|
|
ecut(hartree)= 7.718 => boxcut(ratio)= 2.07907
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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= 3 ipert= 1
|
|
4) idir= 1 ipert= 2
|
|
5) idir= 2 ipert= 2
|
|
6) idir= 3 ipert= 2
|
|
7) idir= 1 ipert= 4
|
|
8) idir= 2 ipert= 4
|
|
9) idir= 3 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 638.29325154362 4.914E+02 4.416E+00 4.013E+05
|
|
ETOT 2 126.86556357651 -5.114E+02 3.171E+00 7.251E+04
|
|
ETOT 3 24.903560680663 -1.020E+02 3.944E-02 1.165E+04
|
|
ETOT 4 5.4099723850252 -1.949E+01 1.778E-02 4.295E+01
|
|
ETOT 5 5.2826963111503 -1.273E-01 3.454E-03 7.108E+01
|
|
ETOT 6 5.1812784250259 -1.014E-01 3.106E-04 4.655E+00
|
|
ETOT 7 5.1775353118658 -3.743E-03 7.179E-06 2.856E+00
|
|
ETOT 8 5.1731255402622 -4.410E-03 5.114E-06 7.615E-02
|
|
ETOT 9 5.1730568910603 -6.865E-05 2.111E-06 5.771E-02
|
|
ETOT 10 5.1729654670850 -9.142E-05 3.824E-07 5.117E-03
|
|
ETOT 11 5.1729565165317 -8.951E-06 3.745E-09 1.059E-04
|
|
ETOT 12 5.1729564739258 -4.261E-08 4.162E-09 1.047E-04
|
|
ETOT 13 5.1729563011444 -1.728E-07 9.062E-10 8.059E-06
|
|
ETOT 14 5.1729562870377 -1.411E-08 5.173E-12 1.967E-07
|
|
ETOT 15 5.1729562873851 3.474E-10 1.128E-12 3.690E-07
|
|
ETOT 16 5.1729562867863 -5.987E-10 5.529E-12 4.540E-08
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 4.540E-08 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.385E-13; max= 55.291E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.94360296E+02 eigvalue= -1.80225524E+01 local= -1.61039253E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.29387934E+02 Hartree= 7.15622410E+01 xc= -1.46698619E+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= 6.95042642E+01 enl1= -1.54002204E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.41695005E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.33273612E+01 fr.nonlo= 1.06639487E+02 Ewald= 7.64424246E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.53058340E+01 frxc 2 = 1.24192448E+01
|
|
Resulting in :
|
|
2DEtotal= 0.5172956287E+01 Ha. Also 2DEtotal= 0.140763299211E+03 eV
|
|
(2DErelax= -1.4169500523E+02 Ha. 2DEnonrelax= 1.4686796152E+02 Ha)
|
|
( non-var. 2DEtotal : 5.1728924370E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 4.3837778742990 -2.340E+01 3.796E-02 1.266E+03
|
|
ETOT 2 0.53445794703827 -3.849E+00 4.487E-03 2.179E+02
|
|
ETOT 3 -0.21555523877180 -7.500E-01 2.017E-03 3.468E+00
|
|
ETOT 4 -0.24351502263153 -2.796E-02 2.455E-04 4.157E-01
|
|
ETOT 5 -0.24501455724551 -1.500E-03 5.349E-05 1.175E-01
|
|
ETOT 6 -0.24525650099065 -2.419E-04 3.824E-06 5.527E-02
|
|
ETOT 7 -0.24546218869448 -2.057E-04 1.992E-07 1.026E-02
|
|
ETOT 8 -0.24548662488656 -2.444E-05 2.622E-07 4.398E-03
|
|
ETOT 9 -0.24549126003698 -4.635E-06 9.189E-09 3.267E-03
|
|
ETOT 10 -0.24550388926645 -1.263E-05 2.017E-07 3.703E-04
|
|
ETOT 11 -0.24550501614886 -1.127E-06 2.826E-09 1.509E-04
|
|
ETOT 12 -0.24550531009197 -2.939E-07 1.279E-09 8.188E-05
|
|
ETOT 13 -0.24550563047000 -3.204E-07 1.148E-09 1.602E-05
|
|
ETOT 14 -0.24550568367984 -5.321E-08 9.429E-10 1.883E-05
|
|
ETOT 15 -0.24550572508710 -4.141E-08 6.498E-11 7.481E-07
|
|
ETOT 16 -0.24550572670431 -1.617E-09 3.304E-11 6.822E-07
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 6.822E-07 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.526E-12; max= 33.037E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.01778373E+01 eigvalue= -4.23338391E+00 local= -3.97925429E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.07857452E+01 Hartree= 7.15208607E+00 xc= -3.63867140E+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= 1.83636132E+01 enl1= -3.52721639E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.80289708E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.17334623E+01 fr.nonlo= 1.97096357E+01 Ewald= -3.70653994E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.70779584E+00 frxc 2 = 5.75470275E+00
|
|
Resulting in :
|
|
2DEtotal= -0.2455057267E+00 Ha. Also 2DEtotal= -0.668055056918E+01 eV
|
|
(2DErelax= -2.8028970791E+01 Ha. 2DEnonrelax= 2.7783465065E+01 Ha)
|
|
( non-var. 2DEtotal : -2.4548950072E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 4.3789816010832 -2.341E+01 3.795E-02 1.265E+03
|
|
ETOT 2 0.53164242444700 -3.847E+00 4.489E-03 2.179E+02
|
|
ETOT 3 -0.21799233039205 -7.496E-01 2.021E-03 3.470E+00
|
|
ETOT 4 -0.24596381894552 -2.797E-02 2.457E-04 4.148E-01
|
|
ETOT 5 -0.24746291300027 -1.499E-03 5.375E-05 1.173E-01
|
|
ETOT 6 -0.24770298266783 -2.401E-04 3.826E-06 5.562E-02
|
|
ETOT 7 -0.24790633297288 -2.034E-04 1.987E-07 1.102E-02
|
|
ETOT 8 -0.24793361238348 -2.728E-05 2.550E-07 4.448E-03
|
|
ETOT 9 -0.24793821051869 -4.598E-06 8.937E-09 3.310E-03
|
|
ETOT 10 -0.24795111604424 -1.291E-05 2.001E-07 3.408E-04
|
|
ETOT 11 -0.24795218254307 -1.066E-06 2.997E-09 1.511E-04
|
|
ETOT 12 -0.24795246170796 -2.792E-07 1.271E-09 7.960E-05
|
|
ETOT 13 -0.24795276291359 -3.012E-07 1.175E-09 2.255E-05
|
|
ETOT 14 -0.24795283586121 -7.295E-08 8.789E-10 1.338E-05
|
|
ETOT 15 -0.24795286744062 -3.158E-08 7.232E-11 6.930E-07
|
|
ETOT 16 -0.24795287013703 -2.696E-09 3.750E-11 3.063E-07
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 3.063E-07 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.095E-12; max= 37.499E-12
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.02061953E+01 eigvalue= -4.23966644E+00 local= -3.98280996E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.07715404E+01 Hartree= 7.15103857E+00 xc= -3.63844197E+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= 1.83812604E+01 enl1= -3.52930594E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.80323136E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.17178644E+01 fr.nonlo= 1.97270170E+01 Ewald= -3.70653994E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.70757132E+00 frxc 2 = 5.75359060E+00
|
|
Resulting in :
|
|
2DEtotal= -0.2479528701E+00 Ha. Also 2DEtotal= -0.674714072849E+01 eV
|
|
(2DErelax= -2.8032313606E+01 Ha. 2DEnonrelax= 2.7784360736E+01 Ha)
|
|
( non-var. 2DEtotal : -2.4793916402E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 638.60491436899 4.917E+02 4.422E+00 4.015E+05
|
|
ETOT 2 127.12138789802 -5.115E+02 3.181E+00 7.264E+04
|
|
ETOT 3 24.924111518634 -1.022E+02 3.955E-02 1.164E+04
|
|
ETOT 4 5.4452972345594 -1.948E+01 1.788E-02 4.248E+01
|
|
ETOT 5 5.3171320239769 -1.282E-01 3.420E-03 6.966E+01
|
|
ETOT 6 5.2178764997584 -9.926E-02 3.004E-04 4.638E+00
|
|
ETOT 7 5.2141908899321 -3.686E-03 7.270E-06 2.852E+00
|
|
ETOT 8 5.2097830140121 -4.408E-03 5.419E-06 7.485E-02
|
|
ETOT 9 5.2097153354339 -6.768E-05 2.046E-06 5.711E-02
|
|
ETOT 10 5.2096249905473 -9.034E-05 3.745E-07 5.021E-03
|
|
ETOT 11 5.2096161881470 -8.802E-06 3.710E-09 1.079E-04
|
|
ETOT 12 5.2096161525151 -3.563E-08 4.317E-09 1.099E-04
|
|
ETOT 13 5.2096159706391 -1.819E-07 9.077E-10 7.892E-06
|
|
ETOT 14 5.2096159566775 -1.396E-08 5.805E-12 1.610E-07
|
|
ETOT 15 5.2096159569910 3.135E-10 1.294E-12 3.198E-07
|
|
ETOT 16 5.2096159565058 -4.852E-10 5.224E-12 5.892E-08
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 5.892E-08 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.599E-13; max= 52.237E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.94367861E+02 eigvalue= -1.80279222E+01 local= -1.61063391E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.29375741E+02 Hartree= 7.15641673E+01 xc= -1.46690275E+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= 6.95225090E+01 enl1= -1.54012505E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.41694050E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.32860380E+01 fr.nonlo= 1.06632864E+02 Ewald= 7.64424246E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.53052352E+01 frxc 2 = 1.24196509E+01
|
|
Resulting in :
|
|
2DEtotal= 0.5209615957E+01 Ha. Also 2DEtotal= 0.141760859556E+03 eV
|
|
(2DErelax= -1.4169405035E+02 Ha. 2DEnonrelax= 1.4690366630E+02 Ha)
|
|
( non-var. 2DEtotal : 5.2095430415E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 2
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 4.3875742773778 -2.340E+01 3.798E-02 1.266E+03
|
|
ETOT 2 0.53955807537714 -3.848E+00 4.483E-03 2.179E+02
|
|
ETOT 3 -0.21017815790651 -7.497E-01 2.008E-03 3.467E+00
|
|
ETOT 4 -0.23812428059494 -2.795E-02 2.459E-04 4.140E-01
|
|
ETOT 5 -0.23961893405987 -1.495E-03 5.342E-05 1.172E-01
|
|
ETOT 6 -0.23986001622315 -2.411E-04 3.843E-06 5.409E-02
|
|
ETOT 7 -0.24008683108485 -2.268E-04 1.946E-07 4.547E-03
|
|
ETOT 8 -0.24009642590679 -9.595E-06 1.811E-07 2.712E-03
|
|
ETOT 9 -0.24010078586472 -4.360E-06 1.058E-09 1.654E-03
|
|
ETOT 10 -0.24010761386347 -6.828E-06 1.202E-07 1.418E-04
|
|
ETOT 11 -0.24010828015423 -6.663E-07 2.893E-09 2.921E-05
|
|
ETOT 12 -0.24010839315689 -1.130E-07 6.436E-10 1.383E-05
|
|
ETOT 13 -0.24010844269300 -4.954E-08 5.267E-10 5.060E-06
|
|
ETOT 14 -0.24010846143283 -1.874E-08 4.069E-11 6.802E-07
|
|
ETOT 15 -0.24010846338814 -1.955E-09 2.869E-11 1.618E-07
|
|
ETOT 16 -0.24010846375308 -3.649E-10 1.516E-12 4.354E-08
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 4.354E-08 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.965E-14; max= 15.155E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.01616378E+01 eigvalue= -4.23004423E+00 local= -3.97713472E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.07774343E+01 Hartree= 7.15101264E+00 xc= -3.63769863E+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= 1.83561402E+01 enl1= -3.52819965E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.80297301E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.17309006E+01 fr.nonlo= 1.97186565E+01 Ewald= -3.70653994E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.70740403E+00 frxc 2 = 5.75400850E+00
|
|
Resulting in :
|
|
2DEtotal= -0.2401084638E+00 Ha. Also 2DEtotal= -0.653368357522E+01 eV
|
|
(2DErelax= -2.8029730132E+01 Ha. 2DEnonrelax= 2.7789621668E+01 Ha)
|
|
( non-var. 2DEtotal : -2.4009370267E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 3
|
|
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: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 4.3827777930177 -2.341E+01 3.796E-02 1.265E+03
|
|
ETOT 2 0.53673999428253 -3.846E+00 4.485E-03 2.179E+02
|
|
ETOT 3 -0.21261784687923 -7.494E-01 2.012E-03 3.469E+00
|
|
ETOT 4 -0.24057567878832 -2.796E-02 2.461E-04 4.130E-01
|
|
ETOT 5 -0.24206992376980 -1.494E-03 5.368E-05 1.170E-01
|
|
ETOT 6 -0.24230919441650 -2.393E-04 3.849E-06 5.424E-02
|
|
ETOT 7 -0.24253618427501 -2.270E-04 1.929E-07 4.648E-03
|
|
ETOT 8 -0.24254445820808 -8.274E-06 1.644E-07 3.100E-03
|
|
ETOT 9 -0.24254992496885 -5.467E-06 1.632E-09 1.778E-03
|
|
ETOT 10 -0.24255722605448 -7.301E-06 1.372E-07 1.789E-04
|
|
ETOT 11 -0.24255800011955 -7.741E-07 2.845E-09 3.781E-05
|
|
ETOT 12 -0.24255813335251 -1.332E-07 7.474E-10 2.114E-05
|
|
ETOT 13 -0.24255820856483 -7.521E-08 8.592E-10 6.313E-06
|
|
ETOT 14 -0.24255823184140 -2.328E-08 4.650E-11 1.220E-06
|
|
ETOT 15 -0.24255823500041 -3.159E-09 3.146E-11 8.221E-08
|
|
ETOT 16 -0.24255823508533 -8.493E-11 1.617E-12 1.310E-07
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 1.310E-07 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.687E-14; max= 16.174E-13
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.01899081E+01 eigvalue= -4.23630341E+00 local= -3.98067917E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.07632384E+01 Hartree= 7.14996606E+00 xc= -3.63746904E+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= 1.83737462E+01 enl1= -3.53028996E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.80330819E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.17152629E+01 fr.nonlo= 1.97360863E+01 Ewald= -3.70653994E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.70717894E+00 frxc 2 = 5.75289338E+00
|
|
Resulting in :
|
|
2DEtotal= -0.2425582351E+00 Ha. Also 2DEtotal= -0.660034524331E+01 eV
|
|
(2DErelax= -2.8033081879E+01 Ha. 2DEnonrelax= 2.7790523643E+01 Ha)
|
|
( non-var. 2DEtotal : -2.4254539038E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
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: t64o_DS3_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -3741.5073478258 -3.742E+03 1.092E+01 4.336E+04
|
|
ETOT 2 -3836.5859381167 -9.508E+01 1.068E-01 1.144E+04
|
|
ETOT 3 -3871.1347122737 -3.455E+01 1.089E-01 3.556E+03
|
|
ETOT 4 -3880.3630255870 -9.228E+00 6.086E-02 4.366E+02
|
|
ETOT 5 -3877.9400477434 2.423E+00 1.367E-03 1.959E+03
|
|
ETOT 6 -3880.7859703333 -2.846E+00 1.996E-04 2.110E+02
|
|
ETOT 7 -3881.1335492345 -3.476E-01 2.581E-04 5.645E+00
|
|
ETOT 8 -3881.1438811877 -1.033E-02 2.907E-06 3.998E-02
|
|
ETOT 9 -3881.1439764319 -9.524E-05 6.249E-07 1.755E-03
|
|
ETOT 10 -3881.1439749310 1.501E-06 2.650E-08 2.920E-03
|
|
ETOT 11 -3881.1438588796 1.161E-04 5.025E-08 7.699E-02
|
|
ETOT 12 -3881.1439320210 -7.314E-05 9.402E-09 3.055E-02
|
|
ETOT 13 -3881.1439512871 -1.927E-05 1.201E-09 1.901E-02
|
|
ETOT 14 -3881.1439786993 -2.741E-05 3.681E-09 1.762E-03
|
|
ETOT 15 -3881.1439810900 -2.391E-06 1.879E-09 2.953E-04
|
|
ETOT 16 -3881.1439815551 -4.651E-07 1.502E-10 1.228E-06
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 1.228E-06 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 64.441E-12; max= 15.020E-11
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.93210321E+04 eigvalue= -1.17267323E+04 local= -7.17346307E+04
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -7.76228435E+03 Hartree= 4.78860972E+02 xc= -2.75935690E+02
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.78185460E+04 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.88114398E+03
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3881143982E+04 Ha. Also 2DEtotal= -0.105611298698E+06 eV
|
|
( non-var. 2DEtotal : -3.8811421764E+03 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 2
|
|
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: t64o_DS3_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -187313.89575627 -1.873E+05 1.222E+03 9.083E+06
|
|
ETOT 2 -225859.01964817 -3.855E+04 2.909E+02 1.366E+06
|
|
ETOT 3 -233070.12585492 -7.211E+03 1.091E+02 7.181E+04
|
|
ETOT 4 -233362.80119220 -2.927E+02 1.254E+00 7.314E+03
|
|
ETOT 5 -233395.98283718 -3.318E+01 1.753E+00 1.831E+03
|
|
ETOT 6 -233410.42825628 -1.445E+01 5.794E-02 3.661E+01
|
|
ETOT 7 -233410.79232129 -3.641E-01 3.472E-03 2.231E+01
|
|
ETOT 8 -233410.79075919 1.562E-03 1.056E-03 1.806E+01
|
|
ETOT 9 -233410.79114765 -3.885E-04 1.192E-03 1.481E+01
|
|
ETOT 10 -233410.84579789 -5.465E-02 1.468E-04 1.461E+00
|
|
ETOT 11 -233410.85032188 -4.524E-03 4.385E-05 2.995E-01
|
|
ETOT 12 -233410.85106214 -7.403E-04 5.589E-06 4.328E-02
|
|
ETOT 13 -233410.85096993 9.221E-05 2.746E-06 1.147E-01
|
|
ETOT 14 -233410.85072086 2.491E-04 3.572E-08 2.633E-01
|
|
ETOT 15 -233410.85113235 -4.115E-04 2.495E-06 4.346E-02
|
|
ETOT 16 -233410.85104679 8.556E-05 2.373E-07 1.046E-01
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 1.046E-01 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.149E-09; max= 23.727E-08
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.17420380E+06 eigvalue= -1.66600599E+06 local= -8.60583769E+06
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.66822289E+05 Hartree= 1.31246550E+05 xc= -1.01131265E+05
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.30093603E+06 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.33410851E+05
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2334108510E+06 Ha. Also 2DEtotal= -0.635143226492E+07 eV
|
|
( non-var. 2DEtotal : -2.3341114471E+05 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 3
|
|
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: t64o_DS3_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 16, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -187275.14608742 -1.873E+05 1.221E+03 9.075E+06
|
|
ETOT 2 -225762.99128909 -3.849E+04 2.902E+02 1.365E+06
|
|
ETOT 3 -232967.01580988 -7.204E+03 1.089E+02 7.180E+04
|
|
ETOT 4 -233259.84397407 -2.928E+02 1.254E+00 7.300E+03
|
|
ETOT 5 -233293.04480252 -3.320E+01 1.751E+00 1.829E+03
|
|
ETOT 6 -233307.48949305 -1.444E+01 5.802E-02 3.525E+01
|
|
ETOT 7 -233307.84813779 -3.586E-01 3.552E-03 2.278E+01
|
|
ETOT 8 -233307.84750579 6.320E-04 9.449E-04 1.687E+01
|
|
ETOT 9 -233307.84451597 2.990E-03 1.181E-03 1.490E+01
|
|
ETOT 10 -233307.89959444 -5.508E-02 1.458E-04 1.857E+00
|
|
ETOT 11 -233307.90495963 -5.365E-03 5.122E-05 2.717E-01
|
|
ETOT 12 -233307.90563537 -6.757E-04 4.953E-06 6.341E-02
|
|
ETOT 13 -233307.90564975 -1.438E-05 3.582E-06 6.728E-02
|
|
ETOT 14 -233307.90554170 1.080E-04 1.313E-08 1.394E-01
|
|
ETOT 15 -233307.90577406 -2.324E-04 2.615E-06 2.173E-02
|
|
ETOT 16 -233307.90574146 3.260E-05 1.179E-07 5.166E-02
|
|
-open ddk wf file :t64o_DS3_1WF7
|
|
-open ddk wf file :t64o_DS3_1WF8
|
|
-open ddk wf file :t64o_DS3_1WF9
|
|
|
|
scprqt: WARNING -
|
|
nstep= 16 was not enough SCF cycles to converge;
|
|
potential residual= 5.166E-02 exceeds tolvrs= 1.000E-22
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.405E-09; max= 11.793E-08
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.17192531E+06 eigvalue= -1.66547322E+06 local= -8.60314117E+06
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -4.66616837E+05 Hartree= 1.31170292E+05 xc= -1.01088613E+05
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.29991633E+06 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.33307906E+05
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.2333079057E+06 Ha. Also 2DEtotal= -0.634863098070E+07 eV
|
|
( non-var. 2DEtotal : -2.3330841848E+05 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 -4.754221 0.000000
|
|
1 2 -0.004380 0.000000
|
|
1 3 -0.003075 0.000000
|
|
2 1 0.000008 0.000000
|
|
2 2 -39.860878 0.000000
|
|
2 3 -0.000004 0.000000
|
|
3 1 0.000007 0.000000
|
|
3 2 -0.000004 0.000000
|
|
3 3 -39.861617 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 4.767463E-03 -1.756474E-05 -5.220484E-05
|
|
1 2 -6.482948E-05 -2.046484E-02 -2.126515E-05
|
|
1 3 -8.516580E-05 -2.125779E-05 -2.046924E-02
|
|
2 1 -4.767463E-03 1.756474E-05 5.220484E-05
|
|
2 2 6.482948E-05 2.046484E-02 2.126515E-05
|
|
2 3 8.516580E-05 2.125779E-05 2.046924E-02
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 5.1728924370 0.0000000000
|
|
1 1 2 1 0.0000723299 0.0000000000
|
|
1 1 3 1 0.0000507870 0.0000000000
|
|
1 1 1 2 -5.1902067664 -0.0000000000
|
|
1 1 2 2 0.0000100897 0.0000000000
|
|
1 1 3 2 -0.0000220327 0.0000000000
|
|
1 1 1 4 -40.0386116157 0.0000000000
|
|
1 1 2 4 -0.0231199874 0.0000000000
|
|
1 1 3 4 -0.0166450868 0.0000000000
|
|
|
|
2 1 1 1 0.0000035910 0.0000000000
|
|
2 1 2 1 -0.2454895007 0.0000000000
|
|
2 1 3 1 0.0000009991 0.0000000000
|
|
2 1 1 2 -0.0000021413 0.0000000000
|
|
2 1 2 2 0.2439328368 0.0000000000
|
|
2 1 3 2 0.0000000423 -0.0000000000
|
|
2 1 1 4 -0.0002299579 0.0000000000
|
|
2 1 2 4 -150.4879685493 0.0000000000
|
|
2 1 3 4 -0.0001448947 0.0000000000
|
|
|
|
3 1 1 1 0.0000030977 0.0000000000
|
|
3 1 2 1 0.0000009991 0.0000000000
|
|
3 1 3 1 -0.2479391640 0.0000000000
|
|
3 1 1 2 -0.0000025587 0.0000000000
|
|
3 1 2 2 0.0000000424 -0.0000000000
|
|
3 1 3 2 0.2447163954 0.0000000000
|
|
3 1 1 4 -0.0003079199 0.0000000000
|
|
3 1 2 4 -0.0001462132 0.0000000000
|
|
3 1 3 4 -150.4903171002 0.0000000000
|
|
|
|
1 2 1 1 -5.1902167598 0.0000000000
|
|
1 2 2 1 0.0000508931 -0.0000000000
|
|
1 2 3 1 0.0000310315 -0.0000000000
|
|
1 2 1 2 5.2095430415 0.0000000000
|
|
1 2 2 2 0.0000141264 0.0000000000
|
|
1 2 3 2 -0.0000266325 0.0000000000
|
|
1 2 1 4 -40.0985213233 0.0000000000
|
|
1 2 2 4 -0.0227521124 0.0000000000
|
|
1 2 3 4 -0.0155517113 0.0000000000
|
|
|
|
2 2 1 1 0.0000011125 -0.0000000000
|
|
2 2 2 1 0.2439283828 -0.0000000000
|
|
2 2 3 1 0.0000000424 0.0000000000
|
|
2 2 1 2 -0.0000000632 0.0000000000
|
|
2 2 2 2 -0.2400937027 0.0000000000
|
|
2 2 3 2 -0.0000011448 0.0000000000
|
|
2 2 1 4 0.0002588449 0.0000000000
|
|
2 2 2 4 -150.2307997987 0.0000000000
|
|
2 2 3 4 0.0001223311 0.0000000000
|
|
|
|
3 2 1 1 0.0000016693 -0.0000000000
|
|
3 2 2 1 0.0000000422 0.0000000000
|
|
3 2 3 1 0.2447143457 -0.0000000000
|
|
3 2 1 2 -0.0000000331 0.0000000000
|
|
3 2 2 2 -0.0000011448 0.0000000000
|
|
3 2 3 2 -0.2425453904 0.0000000000
|
|
3 2 1 4 0.0003342151 0.0000000000
|
|
3 2 2 4 0.0001209201 0.0000000000
|
|
3 2 3 4 -150.2330930091 0.0000000000
|
|
|
|
1 4 1 1 -40.0387402155 0.0000000000
|
|
1 4 2 1 -0.0001977920 0.0000000000
|
|
1 4 3 1 -0.0002754978 0.0000000000
|
|
1 4 1 2 -40.0986178169 0.0000000000
|
|
1 4 2 2 0.0002722562 0.0000000000
|
|
1 4 3 2 0.0003334363 0.0000000000
|
|
1 4 1 4 -3881.1421764287 0.0000000000
|
|
1 4 2 4 0.0569398747 0.0000000000
|
|
1 4 3 4 0.0456494876 0.0000000000
|
|
|
|
2 4 1 1 0.0001544578 0.0000000000
|
|
2 4 2 1 -150.4881195564 0.0000000000
|
|
2 4 3 1 -0.0001462011 0.0000000000
|
|
2 4 1 2 0.0006982601 0.0000000000
|
|
2 4 2 2 -150.2299117154 0.0000000000
|
|
2 4 3 2 0.0001209245 0.0000000000
|
|
2 4 1 4 0.0375798688 0.0000000000
|
|
2 4 2 4 -233411.1447144652 0.0000000000
|
|
2 4 3 4 -0.0355740140 0.0000000000
|
|
|
|
3 4 1 1 -0.0002484429 0.0000000000
|
|
3 4 2 1 -0.0001448888 0.0000000000
|
|
3 4 3 1 -150.4914569830 0.0000000000
|
|
3 4 1 2 0.0010138525 0.0000000000
|
|
3 4 2 2 0.0001223299 0.0000000000
|
|
3 4 3 2 -150.2327557928 0.0000000000
|
|
3 4 1 4 0.0337268800 0.0000000000
|
|
3 4 2 4 -0.0355744723 0.0000000000
|
|
3 4 3 4 -233308.4184808328 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0519020677 0.0000000000
|
|
1 1 2 1 -0.0000001682 0.0000000000
|
|
1 1 3 1 0.0000003672 0.0000000000
|
|
1 1 1 2 -0.0519020677 0.0000000000
|
|
1 1 2 2 0.0000001682 0.0000000000
|
|
1 1 3 2 -0.0000003672 0.0000000000
|
|
|
|
2 1 1 1 0.0000000357 0.0000000000
|
|
2 1 2 1 -0.0067759121 0.0000000000
|
|
2 1 3 1 -0.0000000012 0.0000000000
|
|
2 1 1 2 -0.0000000357 0.0000000000
|
|
2 1 2 2 0.0067759121 0.0000000000
|
|
2 1 3 2 0.0000000012 0.0000000000
|
|
|
|
3 1 1 1 0.0000000426 0.0000000000
|
|
3 1 2 1 -0.0000000012 0.0000000000
|
|
3 1 3 1 -0.0067976776 0.0000000000
|
|
3 1 1 2 -0.0000000426 0.0000000000
|
|
3 1 2 2 0.0000000012 0.0000000000
|
|
3 1 3 2 0.0067976776 0.0000000000
|
|
|
|
1 2 1 1 -0.0519021676 0.0000000000
|
|
1 2 2 1 0.0000008482 0.0000000000
|
|
1 2 3 1 0.0000005172 0.0000000000
|
|
1 2 1 2 0.0519021676 0.0000000000
|
|
1 2 2 2 -0.0000008482 0.0000000000
|
|
1 2 3 2 -0.0000005172 0.0000000000
|
|
|
|
2 2 1 1 0.0000000185 0.0000000000
|
|
2 2 2 1 0.0067757884 0.0000000000
|
|
2 2 3 1 0.0000000012 0.0000000000
|
|
2 2 1 2 -0.0000000185 0.0000000000
|
|
2 2 2 2 -0.0067757884 0.0000000000
|
|
2 2 3 2 -0.0000000012 0.0000000000
|
|
|
|
3 2 1 1 0.0000000278 0.0000000000
|
|
3 2 2 1 0.0000000012 0.0000000000
|
|
3 2 3 1 0.0067976207 0.0000000000
|
|
3 2 1 2 -0.0000000278 0.0000000000
|
|
3 2 2 2 -0.0000000012 0.0000000000
|
|
3 2 3 2 -0.0067976207 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 344.1683123450 -0.0000000000
|
|
1 4 2 4 -0.0030207542 -0.0000000000
|
|
1 4 3 4 -0.0024217805 -0.0000000000
|
|
|
|
2 4 1 4 -0.0019936740 -0.0000000000
|
|
2 4 2 4 7430.7074908090 -0.0000000000
|
|
2 4 3 4 0.0011323560 -0.0000000000
|
|
|
|
3 4 1 4 -0.0017892666 -0.0000000000
|
|
3 4 2 4 0.0011323706 -0.0000000000
|
|
3 4 3 4 7427.4376132354 -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 0.0047674631 0.0000000000
|
|
2 1 1 4 -0.0000648295 0.0000000000
|
|
3 1 1 4 -0.0000851658 0.0000000000
|
|
1 2 1 4 -0.0047674631 0.0000000000
|
|
2 2 1 4 0.0000648295 0.0000000000
|
|
3 2 1 4 0.0000851658 0.0000000000
|
|
|
|
1 1 2 4 -0.0000175647 0.0000000000
|
|
2 1 2 4 -0.0204648389 0.0000000000
|
|
3 1 2 4 -0.0000212578 0.0000000000
|
|
1 2 2 4 0.0000175647 0.0000000000
|
|
2 2 2 4 0.0204648389 0.0000000000
|
|
3 2 2 4 0.0000212578 0.0000000000
|
|
|
|
1 1 3 4 -0.0000522048 0.0000000000
|
|
2 1 3 4 -0.0000212652 0.0000000000
|
|
3 1 3 4 -0.0204692428 0.0000000000
|
|
1 2 3 4 0.0000522048 0.0000000000
|
|
2 2 3 4 0.0000212652 0.0000000000
|
|
3 2 3 4 0.0204692428 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 0.0047649081 0.0000000000
|
|
2 4 1 1 -0.0000259646 0.0000000000
|
|
3 4 1 1 -0.0000602702 0.0000000000
|
|
|
|
1 4 2 1 -0.0000623421 0.0000000000
|
|
2 4 2 1 -0.0205475271 0.0000000000
|
|
3 4 2 1 -0.0000212646 0.0000000000
|
|
|
|
1 4 3 1 -0.0000807624 0.0000000000
|
|
2 4 3 1 -0.0000212572 0.0000000000
|
|
3 4 3 1 -0.0205867866 0.0000000000
|
|
|
|
1 4 1 2 -0.0047649081 0.0000000000
|
|
2 4 1 2 0.0000259646 0.0000000000
|
|
3 4 1 2 0.0000602702 0.0000000000
|
|
|
|
1 4 2 2 0.0000623421 0.0000000000
|
|
2 4 2 2 0.0205475271 0.0000000000
|
|
3 4 2 2 0.0000212646 0.0000000000
|
|
|
|
1 4 3 2 0.0000807624 0.0000000000
|
|
2 4 3 2 0.0000212572 0.0000000000
|
|
3 4 3 2 0.0205867866 0.0000000000
|
|
|
|
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-5.153155E-04 -5.144886E-04 0.000000E+00 0.000000E+00 2.146585E-08
|
|
1.423923E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.130987E+02 -1.129172E+02 0.000000E+00 0.000000E+00 4.711209E-03
|
|
- 3.125149E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-5.153155E-04 -5.144886E-04 0.000000E+00 0.000000E+00 2.146586E-08
|
|
1.423923E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.130987E+02 -1.129172E+02 0.000000E+00 0.000000E+00 4.711211E-03
|
|
- 3.125149E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-5.153155E-04 -5.144885E-04 0.000000E+00 0.000000E+00 2.146585E-08
|
|
1.423923E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.130987E+02 -1.129172E+02 0.000000E+00 0.000000E+00 4.711209E-03
|
|
- 3.125149E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-5.153155E-04 -5.144886E-04 0.000000E+00 0.000000E+00 2.146586E-08
|
|
1.423923E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.130987E+02 -1.129172E+02 0.000000E+00 0.000000E+00 4.711211E-03
|
|
- 3.125149E+02
|
|
|
|
================================================================================
|
|
== 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: 365, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 5, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : get1wf/=0, take file _1WF from output of DATASET 4.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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)
|
|
|
|
|
|
The list of irreducible elements of the Raman and non-linear
|
|
optical susceptibility tensors is:
|
|
|
|
i1pert i1dir i2pert i2dir i3pert i3dir
|
|
1) 1 1 4 1 4 1
|
|
2) 1 1 4 1 4 2
|
|
3) 1 1 4 1 4 3
|
|
4) 1 1 4 2 4 1
|
|
5) 1 1 4 2 4 2
|
|
6) 1 1 4 2 4 3
|
|
7) 1 1 4 3 4 1
|
|
8) 1 1 4 3 4 2
|
|
9) 1 1 4 3 4 3
|
|
10) 1 2 4 1 4 1
|
|
11) 1 2 4 1 4 2
|
|
12) 1 2 4 1 4 3
|
|
13) 1 2 4 2 4 1
|
|
14) 1 2 4 2 4 2
|
|
15) 1 2 4 2 4 3
|
|
16) 1 2 4 3 4 1
|
|
17) 1 2 4 3 4 2
|
|
18) 1 2 4 3 4 3
|
|
19) 1 3 4 1 4 1
|
|
20) 1 3 4 1 4 2
|
|
21) 1 3 4 1 4 3
|
|
22) 1 3 4 2 4 1
|
|
23) 1 3 4 2 4 2
|
|
24) 1 3 4 2 4 3
|
|
25) 1 3 4 3 4 1
|
|
26) 1 3 4 3 4 2
|
|
27) 1 3 4 3 4 3
|
|
28) 2 1 4 1 4 1
|
|
29) 2 1 4 1 4 2
|
|
30) 2 1 4 1 4 3
|
|
31) 2 1 4 2 4 1
|
|
32) 2 1 4 2 4 2
|
|
33) 2 1 4 2 4 3
|
|
34) 2 1 4 3 4 1
|
|
35) 2 1 4 3 4 2
|
|
36) 2 1 4 3 4 3
|
|
37) 2 2 4 1 4 1
|
|
38) 2 2 4 1 4 2
|
|
39) 2 2 4 1 4 3
|
|
40) 2 2 4 2 4 1
|
|
41) 2 2 4 2 4 2
|
|
42) 2 2 4 2 4 3
|
|
43) 2 2 4 3 4 1
|
|
44) 2 2 4 3 4 2
|
|
45) 2 2 4 3 4 3
|
|
46) 2 3 4 1 4 1
|
|
47) 2 3 4 1 4 2
|
|
48) 2 3 4 1 4 3
|
|
49) 2 3 4 2 4 1
|
|
50) 2 3 4 2 4 2
|
|
51) 2 3 4 2 4 3
|
|
52) 2 3 4 3 4 1
|
|
53) 2 3 4 3 4 2
|
|
54) 2 3 4 3 4 3
|
|
55) 4 1 1 1 4 1
|
|
56) 4 1 1 1 4 2
|
|
57) 4 1 1 1 4 3
|
|
58) 4 1 1 2 4 1
|
|
59) 4 1 1 2 4 2
|
|
60) 4 1 1 2 4 3
|
|
61) 4 1 1 3 4 1
|
|
62) 4 1 1 3 4 2
|
|
63) 4 1 1 3 4 3
|
|
64) 4 1 2 1 4 1
|
|
65) 4 1 2 1 4 2
|
|
66) 4 1 2 1 4 3
|
|
67) 4 1 2 2 4 1
|
|
68) 4 1 2 2 4 2
|
|
69) 4 1 2 2 4 3
|
|
70) 4 1 2 3 4 1
|
|
71) 4 1 2 3 4 2
|
|
72) 4 1 2 3 4 3
|
|
73) 4 1 4 1 4 1
|
|
74) 4 1 4 1 4 2
|
|
75) 4 1 4 1 4 3
|
|
76) 4 1 4 2 4 1
|
|
77) 4 1 4 2 4 2
|
|
78) 4 1 4 2 4 3
|
|
79) 4 1 4 3 4 1
|
|
80) 4 1 4 3 4 2
|
|
81) 4 1 4 3 4 3
|
|
82) 4 2 1 1 4 2
|
|
83) 4 2 1 1 4 3
|
|
84) 4 2 1 2 4 2
|
|
85) 4 2 1 2 4 3
|
|
86) 4 2 1 3 4 2
|
|
87) 4 2 1 3 4 3
|
|
88) 4 2 2 1 4 2
|
|
89) 4 2 2 1 4 3
|
|
90) 4 2 2 2 4 2
|
|
91) 4 2 2 2 4 3
|
|
92) 4 2 2 3 4 2
|
|
93) 4 2 2 3 4 3
|
|
94) 4 2 4 1 4 2
|
|
95) 4 2 4 1 4 3
|
|
96) 4 2 4 2 4 2
|
|
97) 4 2 4 2 4 3
|
|
98) 4 2 4 3 4 2
|
|
99) 4 2 4 3 4 3
|
|
100) 4 3 1 1 4 3
|
|
101) 4 3 1 2 4 3
|
|
102) 4 3 1 3 4 3
|
|
103) 4 3 2 1 4 3
|
|
104) 4 3 2 2 4 3
|
|
105) 4 3 2 3 4 3
|
|
106) 4 3 4 1 4 3
|
|
107) 4 3 4 2 4 3
|
|
108) 4 3 4 3 4 3
|
|
|
|
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
|
|
Unit cell volume ucvol= 3.6000000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 16 16
|
|
ecut(hartree)= 7.718 => boxcut(ratio)= 2.07907
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS2_WFK
|
|
|
|
getshell : finite difference formula of Marzari and Vanderbilt
|
|
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)
|
|
|
|
number of first neighbours : 2
|
|
weight : 200.0000000
|
|
|
|
number of second neighbours : 4
|
|
weight : 72.0000000
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF1
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 1
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 32.0776425797 0.0000000000
|
|
ddk 1755.5310221127 0.0000000000
|
|
dft 71.4236394963 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.0098502435 0.0000000000
|
|
ddk 0.0102633371 0.0000000000
|
|
dft 0.6561017061 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.0078393853 0.0000000000
|
|
ddk 0.0120652275 0.0000000000
|
|
dft 0.4820513717 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 1
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -0.0098502435 0.0000000000
|
|
ddk 0.2348587278 0.0000000000
|
|
dft -0.0015467722 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 3178.6644911698 0.0000000000
|
|
ddk -66386.3281277015 0.0000000000
|
|
dft 50399.3571796031 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.0047599017 0.0000000000
|
|
ddk -0.0037809319 0.0000000000
|
|
dft 0.0267583544 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 1
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -0.0078393853 0.0000000000
|
|
ddk 0.1659871562 0.0000000000
|
|
dft -0.0051170036 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.0047599017 0.0000000000
|
|
ddk -0.0037106428 0.0000000000
|
|
dft 0.0309727995 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 3180.9622026737 0.0000000000
|
|
ddk -66966.0582996995 0.0000000000
|
|
dft 50404.5643192677 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF2
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 2
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -0.0000788776 0.0000000000
|
|
ddk -0.0017349931 0.0000000000
|
|
dft -0.0002717795 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 622.3221647185 0.0000000000
|
|
ddk 2477.3040336076 0.0000000000
|
|
dft 1565.1398405399 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0011411702 0.0000000000
|
|
ddk 0.0002276774 0.0000000000
|
|
dft 0.0012401806 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 2
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 622.3221647185 0.0000000000
|
|
ddk 8679.9771310698 0.0000000000
|
|
dft -1129.8469613266 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.0493453548 0.0000000000
|
|
ddk -0.1644869427 0.0000000000
|
|
dft -2.3583944551 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0471916580 0.0000000000
|
|
ddk -0.0355781164 0.0000000000
|
|
dft -1.2937629873 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 2
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0011411702 0.0000000000
|
|
ddk -0.0001547343 0.0000000000
|
|
dft 0.0001801712 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0471916580 0.0000000000
|
|
ddk -0.1540010816 0.0000000000
|
|
dft -0.5382193316 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0672875528 0.0000000000
|
|
ddk -1.3120612299 0.0000000000
|
|
dft -0.4377846650 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF3
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 3
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0000489996 0.0000000000
|
|
ddk -0.0008627894 0.0000000000
|
|
dft -0.0007068730 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0011130680 0.0000000000
|
|
ddk 0.0002340508 0.0000000000
|
|
dft 0.0014696318 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 624.1101165183 0.0000000000
|
|
ddk 2483.3138375082 0.0000000000
|
|
dft 1566.5860463085 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 3
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0011130680 0.0000000000
|
|
ddk -0.0001452540 0.0000000000
|
|
dft 0.0001907166 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0899366047 0.0000000000
|
|
ddk -1.2317357560 0.0000000000
|
|
dft -0.4964220414 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0543425898 0.0000000000
|
|
ddk -0.1942728902 0.0000000000
|
|
dft -0.5083481730 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 1 along direction 3
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 624.1101165183 0.0000000000
|
|
ddk 8688.2089599060 0.0000000000
|
|
dft -1137.1296727903 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0543425898 0.0000000000
|
|
ddk -0.0052945832 0.0000000000
|
|
dft -2.0930491427 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.0580465509 0.0000000000
|
|
ddk -0.1267729901 0.0000000000
|
|
dft -1.6249561634 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF4
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 1
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -32.0258113652 0.0000000000
|
|
ddk -1755.2390797450 0.0000000000
|
|
dft -71.1933139128 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0038370874 0.0000000000
|
|
ddk -0.0051145837 0.0000000000
|
|
dft -0.5631044266 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0016152529 0.0000000000
|
|
ddk -0.0017252361 0.0000000000
|
|
dft -0.3759877945 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 1
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0038370874 0.0000000000
|
|
ddk -0.2636279686 0.0000000000
|
|
dft -0.0179506704 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -3186.8080699005 0.0000000000
|
|
ddk 66420.1920990384 0.0000000000
|
|
dft -50472.4988241147 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0015518434 0.0000000000
|
|
ddk 0.0088754253 0.0000000000
|
|
dft 0.0093301768 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 1
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0016152529 0.0000000000
|
|
ddk -0.1959279694 0.0000000000
|
|
dft -0.0215619182 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0015518434 0.0000000000
|
|
ddk 0.0088189605 0.0000000000
|
|
dft 0.0052105973 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -3189.0745356475 0.0000000000
|
|
ddk 66999.9495748035 0.0000000000
|
|
dft -50477.6556492777 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF5
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 2
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0002220320 0.0000000000
|
|
ddk 0.0031359785 0.0000000000
|
|
dft -0.0016365343 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -621.5026024954 0.0000000000
|
|
ddk -2476.7887161215 0.0000000000
|
|
dft -1566.5134463129 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0011094340 0.0000000000
|
|
ddk -0.0000143058 0.0000000000
|
|
dft 0.0006195127 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 2
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -621.5026024954 0.0000000000
|
|
ddk -8658.2701284226 0.0000000000
|
|
dft 1130.5116674287 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.2408853793 0.0000000000
|
|
ddk -0.1224406913 0.0000000000
|
|
dft 2.7703147110 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.0415805462 0.0000000000
|
|
ddk -0.1493897738 0.0000000000
|
|
dft 2.4004975239 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 2
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0011094340 0.0000000000
|
|
ddk -0.0035760602 0.0000000000
|
|
dft 0.0003505433 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.0415805462 0.0000000000
|
|
ddk 0.1667210166 0.0000000000
|
|
dft -0.5216641477 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0525865448 0.0000000000
|
|
ddk 1.1289955742 0.0000000000
|
|
dft -0.4438834319 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF6
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 3
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0002837047 0.0000000000
|
|
ddk 0.0034721604 0.0000000000
|
|
dft -0.0019590665 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0011350685 0.0000000000
|
|
ddk -0.0000198314 0.0000000000
|
|
dft 0.0003967302 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -623.2930310160 0.0000000000
|
|
ddk -2482.7942383408 0.0000000000
|
|
dft -1567.9458936878 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 3
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0011350685 0.0000000000
|
|
ddk -0.0035881339 0.0000000000
|
|
dft 0.0003433118 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0712852201 0.0000000000
|
|
ddk 0.9197714304 0.0000000000
|
|
dft -0.5058465229 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.0664756597 0.0000000000
|
|
ddk 0.2098890777 0.0000000000
|
|
dft -0.4783221622 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : displacement of atom 2 along direction 3
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -623.2930310160 0.0000000000
|
|
ddk -8666.4765114415 0.0000000000
|
|
dft 1137.7871858901 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.0664756597 0.0000000000
|
|
ddk -0.1289877773 0.0000000000
|
|
dft 3.1279835207 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.2047159157 0.0000000000
|
|
ddk -0.1099880861 0.0000000000
|
|
dft 1.9811903970 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF10
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc 32.0776425797 0.0000000000
|
|
dft 8649.8468356139 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc -0.0000788776 0.0000000000
|
|
dft 0.0181849248 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc 0.0000489996 0.0000000000
|
|
dft 0.0209084583 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc -32.0258113652 0.0000000000
|
|
dft -8646.8518516387 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc 0.0002220320 0.0000000000
|
|
dft 0.0110599047 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc 0.0002837047 0.0000000000
|
|
dft 0.0153384114 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 1
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -0.5657693996 0.0000000000
|
|
ddk 94.2067614393 0.0000000000
|
|
dft 3.5041632208 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0475814971 0.0000000000
|
|
ddk -1.4218217270 0.0000000000
|
|
dft -7.9087605610 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 0.0173704735 0.0000000000
|
|
ddk -2.1333414257 0.0000000000
|
|
dft -9.5149825624 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc -0.0098502435 0.0000000000
|
|
dft -0.4772850273 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc 622.3221647185 0.0000000000
|
|
dft 33843.6150749476 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc 0.0011130680 0.0000000000
|
|
dft 0.0267478261 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc 0.0038370874 0.0000000000
|
|
dft 0.2755072464 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc -621.5026024954 0.0000000000
|
|
dft -33844.2242816186 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc 0.0011350685 0.0000000000
|
|
dft 0.0254269446 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0475814971 0.0000000000
|
|
ddk -2.0308602453 0.0000000000
|
|
dft 2.0111517063 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -202.9755848425 0.0000000000
|
|
ddk -1013.4711442211 0.0000000000
|
|
dft 38.2018977133 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -0.2612600680 0.0000000000
|
|
ddk -0.2671650701 0.0000000000
|
|
dft -2.3343900389 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc -0.0078393853 0.0000000000
|
|
dft -0.4356585474 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc 0.0011411702 0.0000000000
|
|
dft 0.0267555080 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc 624.1101165183 0.0000000000
|
|
dft 33724.7585587241 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc 0.0016152529 0.0000000000
|
|
dft 0.1987008785 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc 0.0011094340 0.0000000000
|
|
dft 0.0252710025 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc -623.2930310160 0.0000000000
|
|
dft -33725.4294626474 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 1
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0173704735 0.0000000000
|
|
ddk -3.8455608742 0.0000000000
|
|
dft 2.5942841644 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.2612600680 0.0000000000
|
|
ddk -0.2673813168 0.0000000000
|
|
dft -2.3365182448 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc -203.1341241391 0.0000000000
|
|
ddk -1008.6526069830 0.0000000000
|
|
dft 46.5830150048 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF11
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc 3178.6644911698 0.0000000000
|
|
dft 1228348.4558289412 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc -0.0493453548 0.0000000000
|
|
dft 3.7517563168 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc 0.0899366047 0.0000000000
|
|
dft 4.3709840141 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc -3186.8080699005 0.0000000000
|
|
dft -1227670.7411938626 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc -0.2408853793 0.0000000000
|
|
dft -1.5766466657 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc 0.0712852201 0.0000000000
|
|
dft 0.2386917376 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 2
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -202.9755848425 0.0000000000
|
|
ddk -18570.2105346864 0.0000000000
|
|
dft -955.0294412661 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 99.4743970527 0.0000000000
|
|
ddk 2202.5089387213 0.0000000000
|
|
dft -489.0537449539 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 9.7155653661 0.0000000000
|
|
ddk 62.0958145790 0.0000000000
|
|
dft -597.8304349594 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc -0.0047599017 0.0000000000
|
|
dft -0.0676372702 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc 0.0471916580 0.0000000000
|
|
dft -2.8200035855 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc 0.0543425898 0.0000000000
|
|
dft -2.4161765289 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc 0.0015518434 0.0000000000
|
|
dft -0.5367138484 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc -0.0415805462 0.0000000000
|
|
dft -1.7141344632 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc -0.0664756597 0.0000000000
|
|
dft -1.1235785804 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 2
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -0.2612600680 0.0000000000
|
|
ddk 0.8813323249 0.0000000000
|
|
dft -1.9702122571 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 9.7155653661 0.0000000000
|
|
ddk 37.2757225922 0.0000000000
|
|
dft 1117.8613958184 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 12.0604112614 0.0000000000
|
|
ddk 15.2714883232 0.0000000000
|
|
dft 1018.8157611150 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
-inwffil : will read wavefunctions from disk file t64o_DS4_1WF12
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 3
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc 3180.9622026737 0.0000000000
|
|
dft 1227993.7696773792 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 2
|
|
real part imaginary part
|
|
xc 0.0672875528 0.0000000000
|
|
dft 4.1516730788 0.0000000000
|
|
|
|
j2 : displacement of atom 1 along direction 3
|
|
real part imaginary part
|
|
xc -0.0580465509 0.0000000000
|
|
dft 3.7767673660 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 3
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc -3189.0745356475 0.0000000000
|
|
dft -1227316.4006313798 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 2
|
|
real part imaginary part
|
|
xc 0.0525865448 0.0000000000
|
|
dft -0.7588923226 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 3
|
|
real part imaginary part
|
|
xc -0.2047159157 0.0000000000
|
|
dft -0.5655798427 0.0000000000
|
|
|
|
|
|
|
|
Decomposition of the third-order energy for the set of perturbations
|
|
|
|
j1 : homogeneous electric field along direction 3
|
|
j3 : homogeneous electric field along direction 3
|
|
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc -203.1341241391 0.0000000000
|
|
ddk -18562.9660334892 0.0000000000
|
|
dft -952.5224810854 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 12.0604112614 0.0000000000
|
|
ddk 40.5221106344 0.0000000000
|
|
dft -555.3777901305 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 3
|
|
real part imaginary part
|
|
xc 98.9715713872 0.0000000000
|
|
ddk 2634.7750275827 0.0000000000
|
|
dft -509.2666012325 0.0000000000
|
|
|
|
|
|
--- Third order energy calculation completed ---
|
|
|
|
|
|
Matrix of third-order derivatives (reduced coordinates)
|
|
before computing the permutations of the perturbations
|
|
|
|
j1 j2 j3 matrix element
|
|
dir pert dir pert dir pert real part imaginary part
|
|
1 1 1 4 1 4 1859.0323041887 0.0000000000
|
|
1 1 1 4 2 4 0.2234617121 0.0000000000
|
|
1 1 1 4 3 4 0.1530307673 0.0000000000
|
|
1 1 2 4 1 4 0.6565147998 0.0000000000
|
|
1 1 2 4 2 4 -12808.3064569286 0.0000000000
|
|
1 1 2 4 3 4 0.0225022549 0.0000000000
|
|
1 1 3 4 1 4 0.4862772138 0.0000000000
|
|
1 1 3 4 2 4 0.0182175207 0.0000000000
|
|
1 1 3 4 3 4 -13380.5317777581 0.0000000000
|
|
2 1 1 4 1 4 -0.0020856503 0.0000000000
|
|
2 1 1 4 2 4 8172.4523344617 0.0000000000
|
|
2 1 1 4 3 4 0.0011666071 0.0000000000
|
|
2 1 2 4 1 4 4664.7660388660 0.0000000000
|
|
2 1 2 4 2 4 -2.5722267527 0.0000000000
|
|
2 1 2 4 3 4 -0.6450287553 0.0000000000
|
|
2 1 3 4 1 4 0.0026090282 0.0000000000
|
|
2 1 3 4 2 4 -1.2821494457 0.0000000000
|
|
2 1 3 4 3 4 -1.6825583420 0.0000000000
|
|
3 1 1 4 1 4 -0.0015206627 0.0000000000
|
|
3 1 1 4 2 4 0.0011585306 0.0000000000
|
|
3 1 1 4 3 4 8175.1894036339 0.0000000000
|
|
3 1 2 4 1 4 0.0028167506 0.0000000000
|
|
3 1 2 4 2 4 -1.6382211927 0.0000000000
|
|
3 1 2 4 3 4 -2.0440011361 0.0000000000
|
|
3 1 3 4 1 4 4674.0100003349 0.0000000000
|
|
3 1 3 4 2 4 -0.6482784734 0.0000000000
|
|
3 1 3 4 3 4 -1.8097757044 0.0000000000
|
|
1 2 1 4 1 4 -1858.4582050230 0.0000000000
|
|
1 2 1 4 2 4 -0.2777415515 0.0000000000
|
|
1 2 1 4 3 4 -0.2158746346 0.0000000000
|
|
1 2 2 4 1 4 -0.5643819228 0.0000000000
|
|
1 2 2 4 2 4 12760.8852050232 0.0000000000
|
|
1 2 2 4 3 4 0.0155814013 0.0000000000
|
|
1 2 3 4 1 4 -0.3760977777 0.0000000000
|
|
1 2 3 4 2 4 0.0197574456 0.0000000000
|
|
1 2 3 4 3 4 13333.2193898784 0.0000000000
|
|
2 2 1 4 1 4 0.0017214762 0.0000000000
|
|
2 2 1 4 2 4 -8149.2610634892 0.0000000000
|
|
2 2 1 4 3 4 -0.0021160828 0.0000000000
|
|
2 2 2 4 1 4 -4664.8047649298 0.0000000000
|
|
2 2 2 4 2 4 2.4069886405 0.0000000000
|
|
2 2 2 4 3 4 -0.3965236773 0.0000000000
|
|
2 2 3 4 1 4 0.0017146409 0.0000000000
|
|
2 2 3 4 2 4 2.2095272038 0.0000000000
|
|
2 2 3 4 3 4 0.7376986872 0.0000000000
|
|
3 2 1 4 1 4 0.0017967986 0.0000000000
|
|
3 2 1 4 2 4 -0.0021097536 0.0000000000
|
|
3 2 1 4 3 4 -8151.9823565674 0.0000000000
|
|
3 2 2 4 1 4 0.0015119673 0.0000000000
|
|
3 2 2 4 2 4 0.4852101275 0.0000000000
|
|
3 2 2 4 3 4 2.9325200837 0.0000000000
|
|
3 2 3 4 1 4 -4674.0331630446 0.0000000000
|
|
3 2 3 4 2 4 -0.3349087441 0.0000000000
|
|
3 2 3 4 3 4 1.6664863951 0.0000000000
|
|
1 4 1 1 1 4 8681.9244781936 0.0000000000
|
|
1 4 1 1 2 4 -0.4871352708 0.0000000000
|
|
1 4 1 1 3 4 -0.4434979328 0.0000000000
|
|
1 4 2 1 1 4 0.0181060472 0.0000000000
|
|
1 4 2 1 2 4 34465.9372396661 0.0000000000
|
|
1 4 2 1 3 4 0.0278966782 0.0000000000
|
|
1 4 3 1 1 4 0.0209574580 0.0000000000
|
|
1 4 3 1 2 4 0.0278608941 0.0000000000
|
|
1 4 3 1 3 4 34348.8686752424 0.0000000000
|
|
1 4 1 2 1 4 -8678.8776630039 0.0000000000
|
|
1 4 1 2 2 4 0.2793443338 0.0000000000
|
|
1 4 1 2 3 4 0.2003161314 0.0000000000
|
|
1 4 2 2 1 4 0.0112819367 0.0000000000
|
|
1 4 2 2 2 4 -34465.7268841140 0.0000000000
|
|
1 4 2 2 3 4 0.0263804365 0.0000000000
|
|
1 4 3 2 1 4 0.0156221161 0.0000000000
|
|
1 4 3 2 2 4 0.0265620131 0.0000000000
|
|
1 4 3 2 3 4 -34348.7224936634 0.0000000000
|
|
1 4 1 4 1 1 1859.0323041887 0.0000000000
|
|
1 4 1 4 2 1 -0.0020856503 0.0000000000
|
|
1 4 1 4 3 1 -0.0015206627 0.0000000000
|
|
1 4 1 4 1 2 -1858.4582050230 0.0000000000
|
|
1 4 1 4 2 2 0.0017214762 0.0000000000
|
|
1 4 1 4 3 2 0.0017967986 0.0000000000
|
|
1 4 1 4 1 4 97.1451552605 0.0000000000
|
|
1 4 1 4 2 4 0.0278729581 0.0000000000
|
|
1 4 1 4 3 4 -1.2339062363 0.0000000000
|
|
1 4 2 4 1 1 0.6565147998 0.0000000000
|
|
1 4 2 4 2 1 4664.7660388660 0.0000000000
|
|
1 4 2 4 3 1 0.0028167506 0.0000000000
|
|
1 4 2 4 1 2 -0.5643819228 0.0000000000
|
|
1 4 2 4 2 2 -4664.8047649298 0.0000000000
|
|
1 4 2 4 3 2 0.0015119673 0.0000000000
|
|
1 4 2 4 1 4 -9.2830007909 0.0000000000
|
|
1 4 2 4 2 4 -1178.2448313503 0.0000000000
|
|
1 4 2 4 3 4 -2.8651596297 0.0000000000
|
|
1 4 3 4 1 1 0.4862772138 0.0000000000
|
|
1 4 3 4 2 1 0.0026090282 0.0000000000
|
|
1 4 3 4 3 1 4674.0100003349 0.0000000000
|
|
1 4 3 4 1 2 -0.3760977777 0.0000000000
|
|
1 4 3 4 2 2 0.0017146409 0.0000000000
|
|
1 4 3 4 3 2 -4674.0331630446 0.0000000000
|
|
1 4 3 4 1 4 -11.6309535146 0.0000000000
|
|
1 4 3 4 2 4 -2.8628151771 0.0000000000
|
|
1 4 3 4 3 4 -1165.2037161172 0.0000000000
|
|
2 4 1 1 1 4 -0.4871352708 0.0000000000
|
|
2 4 1 1 2 4 1231527.1203201110 0.0000000000
|
|
2 4 1 1 3 4 -0.0723971719 0.0000000000
|
|
2 4 2 1 1 4 34465.9372396661 0.0000000000
|
|
2 4 2 1 2 4 3.7024109620 0.0000000000
|
|
2 4 2 1 3 4 -2.7728119275 0.0000000000
|
|
2 4 3 1 1 4 0.0278608941 0.0000000000
|
|
2 4 3 1 2 4 4.4609206188 0.0000000000
|
|
2 4 3 1 3 4 -2.3618339392 0.0000000000
|
|
2 4 1 2 1 4 0.2793443338 0.0000000000
|
|
2 4 1 2 2 4 -1230857.5492637630 0.0000000000
|
|
2 4 1 2 3 4 -0.5351620050 0.0000000000
|
|
2 4 2 2 1 4 -34465.7268841140 0.0000000000
|
|
2 4 2 2 2 4 -1.8175320450 0.0000000000
|
|
2 4 2 2 3 4 -1.7557150095 0.0000000000
|
|
2 4 3 2 1 4 0.0265620131 0.0000000000
|
|
2 4 3 2 2 4 0.3099769577 0.0000000000
|
|
2 4 3 2 3 4 -1.1900542401 0.0000000000
|
|
2 4 1 4 1 1 0.2234617121 0.0000000000
|
|
2 4 1 4 2 1 8172.4523344617 0.0000000000
|
|
2 4 1 4 3 1 0.0011585306 0.0000000000
|
|
2 4 1 4 1 2 -0.2777415515 0.0000000000
|
|
2 4 1 4 2 2 -8149.2610634892 0.0000000000
|
|
2 4 1 4 3 2 -0.0021097536 0.0000000000
|
|
2 4 1 4 1 4 0.0278729581 0.0000000000
|
|
2 4 1 4 2 4 -19728.2155607950 0.0000000000
|
|
2 4 1 4 3 4 -1.3501400003 0.0000000000
|
|
2 4 2 4 1 1 -12808.3064569286 0.0000000000
|
|
2 4 2 4 2 1 -2.5722267527 0.0000000000
|
|
2 4 2 4 3 1 -1.6382211927 0.0000000000
|
|
2 4 2 4 1 2 12760.8852050232 0.0000000000
|
|
2 4 2 4 2 2 2.4069886405 0.0000000000
|
|
2 4 2 4 3 2 0.4852101275 0.0000000000
|
|
2 4 2 4 1 4 -1178.2448313503 0.0000000000
|
|
2 4 2 4 2 4 1812.9295908201 0.0000000000
|
|
2 4 2 4 3 4 1164.8526837768 0.0000000000
|
|
2 4 3 4 1 1 0.0182175207 0.0000000000
|
|
2 4 3 4 2 1 -1.2821494457 0.0000000000
|
|
2 4 3 4 3 1 -0.6482784734 0.0000000000
|
|
2 4 3 4 1 2 0.0197574456 0.0000000000
|
|
2 4 3 4 2 2 2.2095272038 0.0000000000
|
|
2 4 3 4 3 2 -0.3349087441 0.0000000000
|
|
2 4 3 4 1 4 -2.8628151771 0.0000000000
|
|
2 4 3 4 2 4 -526.0190550143 0.0000000000
|
|
2 4 3 4 3 4 1046.1476606996 0.0000000000
|
|
3 4 1 1 1 4 -0.4434979328 0.0000000000
|
|
3 4 1 1 2 4 -0.0723971719 0.0000000000
|
|
3 4 1 1 3 4 1231174.7318800529 0.0000000000
|
|
3 4 2 1 1 4 0.0278966782 0.0000000000
|
|
3 4 2 1 2 4 -2.7728119275 0.0000000000
|
|
3 4 2 1 3 4 4.2189606317 0.0000000000
|
|
3 4 3 1 1 4 34348.8686752424 0.0000000000
|
|
3 4 3 1 2 4 -2.3618339392 0.0000000000
|
|
3 4 3 1 3 4 3.7187208150 0.0000000000
|
|
3 4 1 2 1 4 0.2003161314 0.0000000000
|
|
3 4 1 2 2 4 -0.5351620050 0.0000000000
|
|
3 4 1 2 3 4 -1230505.4751670272 0.0000000000
|
|
3 4 2 2 1 4 0.0263804365 0.0000000000
|
|
3 4 2 2 2 4 -1.7557150095 0.0000000000
|
|
3 4 2 2 3 4 -0.7063057778 0.0000000000
|
|
3 4 3 2 1 4 -34348.7224936634 0.0000000000
|
|
3 4 3 2 2 4 -1.1900542401 0.0000000000
|
|
3 4 3 2 3 4 -0.7702957584 0.0000000000
|
|
3 4 1 4 1 1 0.1530307673 0.0000000000
|
|
3 4 1 4 2 1 0.0011666071 0.0000000000
|
|
3 4 1 4 3 1 8175.1894036339 0.0000000000
|
|
3 4 1 4 1 2 -0.2158746346 0.0000000000
|
|
3 4 1 4 2 2 -0.0021160828 0.0000000000
|
|
3 4 1 4 3 2 -8151.9823565674 0.0000000000
|
|
3 4 1 4 1 4 -1.2339062363 0.0000000000
|
|
3 4 1 4 2 4 -1.3501400003 0.0000000000
|
|
3 4 1 4 3 4 -19718.6226387137 0.0000000000
|
|
3 4 2 4 1 1 0.0225022549 0.0000000000
|
|
3 4 2 4 2 1 -0.6450287553 0.0000000000
|
|
3 4 2 4 3 1 -2.0440011361 0.0000000000
|
|
3 4 2 4 1 2 0.0155814013 0.0000000000
|
|
3 4 2 4 2 2 -0.3965236773 0.0000000000
|
|
3 4 2 4 3 2 2.9325200837 0.0000000000
|
|
3 4 2 4 1 4 -2.8651596297 0.0000000000
|
|
3 4 2 4 2 4 1164.8526837768 0.0000000000
|
|
3 4 2 4 3 4 -502.7952682347 0.0000000000
|
|
3 4 3 4 1 1 -13380.5317777581 0.0000000000
|
|
3 4 3 4 2 1 -1.6825583420 0.0000000000
|
|
3 4 3 4 3 1 -1.8097757044 0.0000000000
|
|
3 4 3 4 1 2 13333.2193898784 0.0000000000
|
|
3 4 3 4 2 2 0.7376986872 0.0000000000
|
|
3 4 3 4 3 2 1.6664863951 0.0000000000
|
|
3 4 3 4 1 4 -1165.2037161172 0.0000000000
|
|
3 4 3 4 2 4 1046.1476606996 0.0000000000
|
|
3 4 3 4 3 4 2224.4799977374 0.0000000000
|
|
|
|
|
|
Non-linear optical susceptibility tensor d (pm/V)
|
|
in cartesian coordinates
|
|
i1dir i2dir i3dir d
|
|
1 1 1 -39.877751832
|
|
1 1 2 0.757551273
|
|
1 1 3 1.157498981
|
|
1 2 1 0.757551273
|
|
1 2 2 1087.883456666
|
|
1 2 3 0.348665012
|
|
1 3 1 1.157498981
|
|
1 3 2 0.348665012
|
|
1 3 3 1086.126113388
|
|
2 1 1 0.757551273
|
|
2 1 2 1087.883456666
|
|
2 1 3 0.348665012
|
|
2 2 1 1087.883456666
|
|
2 2 2 -160.747492982
|
|
2 2 3 -53.309305619
|
|
2 3 1 0.348665012
|
|
2 3 2 -53.309305619
|
|
2 3 3 -46.978869622
|
|
3 1 1 1.157498981
|
|
3 1 2 0.348665012
|
|
3 1 3 1086.126113388
|
|
3 2 1 0.348665012
|
|
3 2 2 -53.309305619
|
|
3 2 3 -46.978869622
|
|
3 3 1 1086.126113388
|
|
3 3 2 -46.978869622
|
|
3 3 3 -197.238538460
|
|
|
|
|
|
First-order change in the electronic dielectric
|
|
susceptibility tensor (Bohr^-1)
|
|
induced by an atomic displacement
|
|
atom displacement
|
|
1 1 -17.449744047 -0.000331693 -0.000165331
|
|
-0.000331693 -610.921399886 0.000016048
|
|
-0.000165331 0.000016048 -610.163092348
|
|
1 2 -0.000032683 -66.566829399 -0.000044571
|
|
-66.566829399 0.001217579 0.003968405
|
|
-0.000044571 0.003968405 -0.000720937
|
|
1 3 -0.000042020 -0.000044801 -66.418946159
|
|
-0.000044801 -0.001000106 0.004267406
|
|
-66.418946159 0.004267406 -0.000083733
|
|
|
|
2 1 17.443840662 0.000475179 0.000330692
|
|
0.000475179 610.630239000 0.000253213
|
|
0.000330692 0.000253213 609.871980408
|
|
2 2 -0.000034536 66.533952222 -0.000036559
|
|
66.533952222 -0.002530028 -0.000048371
|
|
-0.000036559 -0.000048371 -0.000649377
|
|
2 3 -0.000045068 -0.000036538 66.386115188
|
|
-0.000036538 -0.001081095 -0.001188461
|
|
66.386115188 -0.001188461 -0.002163779
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.00000000E+00
|
|
diemix 3.33333333E-01
|
|
dilatmx 1.05000000E+00
|
|
d3e_pert1_elfd1 0
|
|
d3e_pert1_elfd2 0
|
|
d3e_pert1_elfd3 0
|
|
d3e_pert1_elfd4 0
|
|
d3e_pert1_elfd5 1
|
|
d3e_pert1_phon1 0
|
|
d3e_pert1_phon2 0
|
|
d3e_pert1_phon3 0
|
|
d3e_pert1_phon4 0
|
|
d3e_pert1_phon5 1
|
|
d3e_pert2_elfd1 0
|
|
d3e_pert2_elfd2 0
|
|
d3e_pert2_elfd3 0
|
|
d3e_pert2_elfd4 0
|
|
d3e_pert2_elfd5 1
|
|
d3e_pert3_elfd1 0
|
|
d3e_pert3_elfd2 0
|
|
d3e_pert3_elfd3 0
|
|
d3e_pert3_elfd4 0
|
|
d3e_pert3_elfd5 1
|
|
ecut 7.00000000E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -8.6825222331E+00
|
|
etotal3 -5.0135258488E+01
|
|
etotal4 -2.3330790574E+05
|
|
etotal5 0.0000000000E+00
|
|
fcart1 2.5650821102E-02 -5.4953938155E-08 -6.2822630461E-08
|
|
-2.5650821102E-02 5.4953938155E-08 6.2822630461E-08
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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 0
|
|
getddk4 3
|
|
getddk5 0
|
|
getden1 0
|
|
getden2 1
|
|
getden3 0
|
|
getden4 0
|
|
getden5 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
getwfk4 2
|
|
getwfk5 2
|
|
get1den1 0
|
|
get1den2 0
|
|
get1den3 0
|
|
get1den4 0
|
|
get1den5 4
|
|
get1wf1 0
|
|
get1wf2 0
|
|
get1wf3 0
|
|
get1wf4 0
|
|
get1wf5 4
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
iscf4 7
|
|
iscf5 7
|
|
ixc 7
|
|
jdtset 1 2 3 4 5
|
|
kpt 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 1.20000000E+01
|
|
P mkmem 4
|
|
P mkqmem 4
|
|
P mk1mem 4
|
|
natom 2
|
|
nband 4
|
|
ndtset 5
|
|
ngfft 27 16 16
|
|
nkpt 4
|
|
nstep 16
|
|
nsym 1
|
|
ntime 100
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 1
|
|
optdriver4 1
|
|
optdriver5 5
|
|
prepanl1 0
|
|
prepanl2 0
|
|
prepanl3 0
|
|
prepanl4 1
|
|
prepanl5 0
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 1
|
|
prtpot4 1
|
|
prtpot5 0
|
|
rfelfd1 0
|
|
rfelfd2 0
|
|
rfelfd3 2
|
|
rfelfd4 3
|
|
rfelfd5 0
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 0
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 1
|
|
strten1 9.9547618374E-05 2.8763397690E-04 2.8770109012E-04
|
|
1.9176819924E-10 -2.5502622729E-10 -1.7419810418E-10
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
toldfe1 1.00000000E-12 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
toldfe4 0.00000000E+00 Hartree
|
|
toldfe5 0.00000000E+00 Hartree
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 1.00000000E-22
|
|
tolvrs5 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.25000 0.25000
|
|
xangst -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred -2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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] Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors
|
|
- from first principles density functional theory.
|
|
- M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).
|
|
- Comment: to be cited for non-linear response calculations, with optdriver=5.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005
|
|
-
|
|
- [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,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth generic paper describing the ABINIT project.
|
|
- 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/ABINIT20.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/#gonze2020
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-
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- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
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- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
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-
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- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
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- interatomic force constants from density-functional perturbation theory,
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- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
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|
-
|
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- [5] ABINIT: Overview, and focus on selected capabilities
|
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
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- Proc. 0 individual time (sec): cpu= 3.9 wall= 4.0
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================================================================================
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Calculation completed.
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.Delivered 214 WARNINGs and 20 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 3.9 wall= 4.0
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