mirror of https://github.com/abinit/abinit.git
2295 lines
114 KiB
Plaintext
2295 lines
114 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t52-t53-t54/t52.abi
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- output file -> t52.abo
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- root for input files -> t52i
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- root for output files -> t52o
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 2
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mpw = 74 nfft = 1728 nkpt = 2
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================================================================================
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P This job should need less than 1.358 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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mpw = 74 nfft = 1728 nkpt = 16
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================================================================================
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P This job should need less than 1.228 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.074 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 74
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nfft = 1728 nkpt = 16
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================================================================================
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P This job should need less than 1.419 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.074 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 74
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nfft = 1728 nkpt = 16
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================================================================================
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P This job should need less than 1.419 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.074 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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mpw = 74 nfft = 1728 nkpt = 16
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================================================================================
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P This job should need less than 1.439 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.074 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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asr 0
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chneut 0
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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 3.00000000E+00 Hartree
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- fftalg 512
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getddk1 0
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getddk2 0
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getddk3 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 3
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jdtset 1 2 3 4 5
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kptopt1 1
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kptopt2 2
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kptopt3 2
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kptopt4 2
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kptopt5 2
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.12330617E+01
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P mkmem1 2
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P mkmem2 16
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P mkmem3 16
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P mkmem4 16
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P mkmem5 16
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P mkqmem1 2
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P mkqmem2 16
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P mkqmem3 16
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P mkqmem4 16
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P mkqmem5 16
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P mk1mem1 2
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P mk1mem2 16
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P mk1mem3 16
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P mk1mem4 16
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P mk1mem5 16
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natom 2
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nband1 5
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nband2 4
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nband3 4
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nband4 4
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nband5 4
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ndtset 5
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ngfft 12 12 12
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nkpt1 2
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nkpt2 16
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nkpt3 16
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nkpt4 16
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nkpt5 16
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nstep 100
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nsym 24
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000
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occ5 2.000000 2.000000 2.000000 2.000000
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optdriver1 0
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optdriver2 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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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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toldfe1 1.00000000E-10 Hartree
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toldfe2 0.00000000E+00 Hartree
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toldfe3 0.00000000E+00 Hartree
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toldfe4 1.00000000E-10 Hartree
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toldfe5 0.00000000E+00 Hartree
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-18
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tolwfr3 1.00000000E-18
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tolwfr4 0.00000000E+00
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tolwfr5 0.00000000E+00
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typat 1 2
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wtk1 0.75000 0.25000
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wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 13.00000 33.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
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R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
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R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
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Unit cell volume ucvol= 2.9914923E+02 bohr^3
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|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
|
|
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
|
|
- 13.00000 3.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 0.22155260
|
|
--- l ekb(1:nproj) -->
|
|
0 2.540658
|
|
1 1.353815
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
|
|
- 33.00000 5.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 27.20579911
|
|
--- l ekb(1:nproj) -->
|
|
0 0.838751
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.19418814E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -10.092510383881 -1.009E+01 1.113E-02 1.217E+00
|
|
ETOT 2 -10.097711005165 -5.201E-03 7.304E-08 3.509E-02
|
|
ETOT 3 -10.097851514347 -1.405E-04 4.448E-06 3.271E-03
|
|
ETOT 4 -10.097861198640 -9.684E-06 1.646E-07 1.117E-04
|
|
ETOT 5 -10.097861378355 -1.797E-07 2.906E-09 1.034E-06
|
|
ETOT 6 -10.097861380301 -1.946E-09 3.397E-11 2.131E-08
|
|
ETOT 7 -10.097861380330 -2.913E-11 4.671E-13 6.160E-10
|
|
ETOT 8 -10.097861380332 -1.354E-12 2.937E-14 3.333E-12
|
|
|
|
At SCF step 8, etot is converged :
|
|
for the second time, diff in etot= 1.354E-12 < toldfe= 1.000E-10
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.51223691E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.51223691E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.51223691E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3082654, 5.3082654, ]
|
|
- [ 5.3082654, 0.0000000, 5.3082654, ]
|
|
- [ 5.3082654, 5.3082654, 0.0000000, ]
|
|
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9914923E+02
|
|
convergence: {deltae: -1.354E-12, res2: 3.333E-12, residm: 2.937E-14, diffor: null, }
|
|
etotal : -1.00978614E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.09487818E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.51223691E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.51223691E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.51223691E-04, ]
|
|
pressure_GPa: -7.3913E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.89338206
|
|
2 2.00000 2.50518190
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.410E-15; max= 29.372E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40450654002815 1.40450654002815 1.40450654002815
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
|
|
= 5.618026160113 5.618026160113 5.618026160113 angstroms
|
|
prteigrs : about to open file t52o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.07095 Average Vxc (hartree)= -0.34465
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.28625 -0.09883 -0.01593 0.02612 0.17554
|
|
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 : 2.92740710956732E+00
|
|
hartree : 7.97491153311908E-01
|
|
xc : -4.34479657188193E+00
|
|
Ewald energy : -8.47467935444799E+00
|
|
psp_core : 7.33476114489264E-01
|
|
local_psp : -2.38279865789092E+00
|
|
non_local_psp : 6.46038826520839E-01
|
|
total_energy : -1.00978613803315E+01
|
|
total_energy_eV : -2.74776782185270E+02
|
|
band_energy : -6.73975357887365E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.51223691E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.51223691E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.51223691E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.3913E+00 GPa]
|
|
- sigma(1 1)= 7.39125493E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.39125493E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.39125493E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
|
|
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
|
|
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
|
|
Unit cell volume ucvol= 2.9914923E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t52o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
2.00E-19 9.55E-19 9.52E-20 4.08E-19
|
|
-2.8625E-01 -9.8834E-02 -1.5927E-02 2.6118E-02
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3082654, 5.3082654, ]
|
|
- [ 5.3082654, 0.0000000, 5.3082654, ]
|
|
- [ 5.3082654, 5.3082654, 0.0000000, ]
|
|
lattice_lengths: [ 7.50702, 7.50702, 7.50702, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9914923E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.555E-19, diffor: 0.000E+00, }
|
|
etotal : -1.00978614E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.09487818E-02
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
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 0.89338206
|
|
2 2.00000 2.50518190
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.662E-20; max= 95.550E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40450654002815 1.40450654002815 1.40450654002815
|
|
length scales= 10.616530850000 10.616530850000 10.616530850000 bohr
|
|
= 5.618026160113 5.618026160113 5.618026160113 angstroms
|
|
prteigrs : about to open file t52o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 16 k points:
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.28625 -0.09883 -0.01593 0.02612
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
|
|
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
|
|
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
|
|
Unit cell volume ucvol= 2.9914923E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
|
|
dfpt_looppert : COMMENT -
|
|
In a d/dk calculation, iscf is set to -3 automatically.
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-18, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -9.7553528277383 -9.755E+00 2.070E-02 0.000E+00
|
|
ETOT 2 -9.7593229932647 -3.970E-03 8.493E-06 0.000E+00
|
|
ETOT 3 -9.7593256015904 -2.608E-06 3.522E-09 0.000E+00
|
|
ETOT 4 -9.7593256029696 -1.379E-09 3.407E-12 0.000E+00
|
|
ETOT 5 -9.7593256029710 -1.409E-12 5.272E-15 0.000E+00
|
|
ETOT 6 -9.7593256029710 1.066E-14 7.025E-18 0.000E+00
|
|
ETOT 7 -9.7593256029710 5.329E-15 8.717E-19 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.72E-19 < tolwfr= 1.00E-18 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.783E-20; max= 87.172E-20
|
|
dfpt_looppert : ek2= 1.6812632574E+01
|
|
f-sum rule ratio= 1.1786538085E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.06453 -0.07260 0.18570 0.15335
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.82193495E+01 eigvalue= -2.28792486E+00 local= -2.42461732E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.98162734E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 8.07407418E+00 enl1= 2.97622213E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.75932560E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.9759325603E+01 Ha. Also 2DEtotal= -0.265564755197E+03 eV
|
|
( non-var. 2DEtotal : -9.7593256002E+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: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-18, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -9.7555376367364 -9.756E+00 2.070E-02 0.000E+00
|
|
ETOT 2 -9.7593232350586 -3.786E-03 8.493E-06 0.000E+00
|
|
ETOT 3 -9.7593256017519 -2.367E-06 2.658E-09 0.000E+00
|
|
ETOT 4 -9.7593256028183 -1.066E-09 1.629E-12 0.000E+00
|
|
ETOT 5 -9.7593256028192 -9.344E-13 3.092E-15 0.000E+00
|
|
ETOT 6 -9.7593256028192 1.243E-14 2.158E-18 0.000E+00
|
|
ETOT 7 -9.7593256028192 0.000E+00 8.717E-19 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.72E-19 < tolwfr= 1.00E-18 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.353E-20; max= 87.172E-20
|
|
dfpt_looppert : ek2= 1.6812632574E+01
|
|
f-sum rule ratio= 1.1786538085E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.09773 0.16204 0.19457 -0.04268
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.82193495E+01 eigvalue= -2.28792486E+00 local= -2.42461732E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.98162734E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 8.07407418E+00 enl1= 2.97622213E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.75932560E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.9759325603E+01 Ha. Also 2DEtotal= -0.265564755193E+03 eV
|
|
( non-var. 2DEtotal : -9.7593256003E+00 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-18, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -9.7553522292565 -9.755E+00 2.070E-02 0.000E+00
|
|
ETOT 2 -9.7593229921669 -3.971E-03 8.493E-06 0.000E+00
|
|
ETOT 3 -9.7593256012854 -2.609E-06 3.521E-09 0.000E+00
|
|
ETOT 4 -9.7593256026659 -1.381E-09 3.407E-12 0.000E+00
|
|
ETOT 5 -9.7593256026673 -1.396E-12 5.271E-15 0.000E+00
|
|
ETOT 6 -9.7593256026673 5.329E-15 7.025E-18 0.000E+00
|
|
ETOT 7 -9.7593256026673 -5.329E-15 8.717E-19 0.000E+00
|
|
|
|
At SCF step 7 max residual= 8.72E-19 < tolwfr= 1.00E-18 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.799E-20; max= 87.172E-20
|
|
dfpt_looppert : ek2= 1.6812632574E+01
|
|
f-sum rule ratio= 1.1786538084E+00
|
|
prteigrs : about to open file t52t_1WF1_EIG
|
|
Expectation of eigenvalue derivatives (hartree) for nkpt= 16 k points:
|
|
(in case of degenerate eigenvalues, averaged derivative)
|
|
kpt# 1, nband= 4, wtk= 0.06250, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.08113 -0.04472 -0.19013 -0.05534
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.82193495E+01 eigvalue= -2.28792486E+00 local= -2.42461732E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.98162734E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 8.07407418E+00 enl1= 2.97622213E-01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -9.75932560E+00
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.9759325603E+01 Ha. Also 2DEtotal= -0.265564755189E+03 eV
|
|
( non-var. 2DEtotal : -9.7593255999E+00 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 4.9886752048 0.0000000000
|
|
1 2 2.4943376023 0.0000000000
|
|
1 3 2.4943376025 0.0000000000
|
|
2 1 2.4943376023 0.0000000000
|
|
2 2 4.9886752047 0.0000000000
|
|
2 3 2.4943376024 0.0000000000
|
|
3 1 2.4943376025 0.0000000000
|
|
3 2 2.4943376024 0.0000000000
|
|
3 3 4.9886752049 0.0000000000
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfelfd: 3, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
|
|
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
|
|
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
|
|
Unit cell volume ucvol= 2.9914923E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 1 ipert= 2
|
|
3) idir= 1 ipert= 4
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 6.7668548039236 -1.366E+01 1.259E-02 1.828E+02
|
|
ETOT 2 5.3765398718434 -1.390E+00 7.368E-04 4.100E+00
|
|
ETOT 3 5.3515646720352 -2.498E-02 7.978E-06 1.043E-01
|
|
ETOT 4 5.3511182114311 -4.465E-04 2.214E-07 2.886E-03
|
|
ETOT 5 5.3511072657381 -1.095E-05 3.388E-09 4.448E-05
|
|
ETOT 6 5.3511071035197 -1.622E-07 1.110E-10 1.041E-06
|
|
ETOT 7 5.3511070995730 -3.947E-09 3.635E-12 8.989E-09
|
|
ETOT 8 5.3511070995321 -4.095E-11 3.061E-14 2.618E-10
|
|
ETOT 9 5.3511070995303 -1.753E-12 8.000E-16 2.259E-12
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.753E-12 < toldfe= 1.000E-10
|
|
-open ddk wf file :t52o_DS3_1WF7
|
|
-open ddk wf file :t52o_DS3_1WF8
|
|
-open ddk wf file :t52o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.587E-17; max= 79.998E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.77971952E+01 eigvalue= 4.98549261E-01 local= -1.25089807E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.40124552E+00 Hartree= 3.53143958E+00 xc= -1.49739473E+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= 7.25663493E+00 enl1= -2.47536417E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.50774436E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -1.07000633E+01 fr.nonlo= 2.01690378E+01 Ewald= 1.18366073E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -4.78080438E+00 frxc 2 = 3.90377340E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5351107100E+01 Ha. Also 2DEtotal= 0.145611029361E+03 eV
|
|
(2DErelax= -1.5077443635E+01 Ha. 2DEnonrelax= 2.0428550735E+01 Ha)
|
|
( non-var. 2DEtotal : 5.3511071468E+00 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: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 37.705679804787 -4.645E+01 9.866E-02 3.516E+03
|
|
ETOT 2 5.5326368832139 -3.217E+01 1.691E-02 1.702E+01
|
|
ETOT 3 5.3588559962660 -1.738E-01 1.200E-04 1.418E+00
|
|
ETOT 4 5.3512374965752 -7.618E-03 9.940E-06 2.647E-02
|
|
ETOT 5 5.3511374379176 -1.001E-04 8.422E-08 3.099E-04
|
|
ETOT 6 5.3511363966442 -1.041E-06 8.811E-10 9.048E-06
|
|
ETOT 7 5.3511363446370 -5.201E-08 2.633E-11 4.203E-07
|
|
ETOT 8 5.3511363427763 -1.861E-09 8.897E-13 5.572E-09
|
|
ETOT 9 5.3511363427479 -2.838E-11 1.271E-14 3.331E-11
|
|
ETOT 10 5.3511363427479 0.000E+00 9.694E-17 3.207E-13
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-10
|
|
-open ddk wf file :t52o_DS3_1WF7
|
|
-open ddk wf file :t52o_DS3_1WF8
|
|
-open ddk wf file :t52o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.306E-18; max= 96.942E-18
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.62382219E+01 eigvalue= -9.29383765E-01 local= -5.13577297E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.32073798E+02 Hartree= 3.55804213E+01 xc= -1.08123806E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.00842682E+01 enl1= -2.55330372E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.88034175E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 5.68031724E+01 fr.nonlo= 1.27667453E+01 Ewald= 1.18366073E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.87442873E+01 frxc 2 = 2.14923161E+01
|
|
Resulting in :
|
|
2DEtotal= 0.5351136343E+01 Ha. Also 2DEtotal= 0.145611825110E+03 eV
|
|
(2DErelax= -7.8803417472E+01 Ha. 2DEnonrelax= 8.4154553815E+01 Ha)
|
|
( non-var. 2DEtotal : 5.3511363954E+00 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: t52o_DS3_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -333.18222126829 -3.332E+02 7.663E-01 1.566E+03
|
|
ETOT 2 -347.79197379165 -1.461E+01 5.391E-03 9.705E+00
|
|
ETOT 3 -347.89306752695 -1.011E-01 7.222E-05 6.953E-01
|
|
ETOT 4 -347.89710296144 -4.035E-03 1.987E-06 2.562E-02
|
|
ETOT 5 -347.89720785389 -1.049E-04 7.749E-08 4.053E-04
|
|
ETOT 6 -347.89720966173 -1.808E-06 1.056E-09 1.832E-05
|
|
ETOT 7 -347.89720974651 -8.477E-08 3.708E-11 3.488E-07
|
|
ETOT 8 -347.89720974786 -1.355E-09 6.199E-13 3.600E-09
|
|
ETOT 9 -347.89720974787 -1.376E-11 5.694E-15 1.799E-11
|
|
ETOT 10 -347.89720974787 0.000E+00 6.097E-17 1.642E-13
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-10
|
|
-open ddk wf file :t52o_DS3_1WF7
|
|
-open ddk wf file :t52o_DS3_1WF8
|
|
-open ddk wf file :t52o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.355E-18; max= 60.970E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.15927601E+03 eigvalue= -1.31144975E+02 local= -1.13774120E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -6.95794419E+02 Hartree= 4.21094924E+01 xc= -2.36608115E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.39058703E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.47897210E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3478972097E+03 Ha. Also 2DEtotal= -0.946676451827E+04 eV
|
|
( non-var. 2DEtotal : -3.4789720975E+02 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: t52o_DS3_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -333.18488808402 -3.332E+02 7.663E-01 1.566E+03
|
|
ETOT 2 -347.79175922120 -1.461E+01 5.392E-03 9.717E+00
|
|
ETOT 3 -347.89305599746 -1.013E-01 7.243E-05 6.959E-01
|
|
ETOT 4 -347.89710257874 -4.047E-03 1.988E-06 2.567E-02
|
|
ETOT 5 -347.89720775466 -1.052E-04 7.654E-08 4.235E-04
|
|
ETOT 6 -347.89720967261 -1.918E-06 1.105E-09 1.884E-05
|
|
ETOT 7 -347.89720975765 -8.503E-08 3.598E-11 3.484E-07
|
|
ETOT 8 -347.89720975900 -1.357E-09 6.194E-13 3.621E-09
|
|
ETOT 9 -347.89720975902 -1.472E-11 5.574E-15 1.817E-11
|
|
ETOT 10 -347.89720975902 1.251E-12 6.352E-17 1.645E-13
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 1.251E-12 < toldfe= 1.000E-10
|
|
-open ddk wf file :t52o_DS3_1WF7
|
|
-open ddk wf file :t52o_DS3_1WF8
|
|
-open ddk wf file :t52o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.559E-18; max= 63.515E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.15927601E+03 eigvalue= -1.31144975E+02 local= -1.13774120E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -6.95794420E+02 Hartree= 4.21094924E+01 xc= -2.36608115E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.39058703E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.47897210E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3478972098E+03 Ha. Also 2DEtotal= -0.946676451858E+04 eV
|
|
( non-var. 2DEtotal : -3.4789720975E+02 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: t52o_DS3_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -333.18222043687 -3.332E+02 7.663E-01 1.566E+03
|
|
ETOT 2 -347.79197407584 -1.461E+01 5.391E-03 9.705E+00
|
|
ETOT 3 -347.89306752455 -1.011E-01 7.222E-05 6.953E-01
|
|
ETOT 4 -347.89710294025 -4.035E-03 1.987E-06 2.562E-02
|
|
ETOT 5 -347.89720783177 -1.049E-04 7.749E-08 4.052E-04
|
|
ETOT 6 -347.89720963928 -1.808E-06 1.056E-09 1.832E-05
|
|
ETOT 7 -347.89720972405 -8.477E-08 3.708E-11 3.488E-07
|
|
ETOT 8 -347.89720972541 -1.354E-09 6.199E-13 3.600E-09
|
|
ETOT 9 -347.89720972542 -1.438E-11 5.693E-15 1.799E-11
|
|
ETOT 10 -347.89720972542 -4.547E-13 6.095E-17 1.642E-13
|
|
|
|
At SCF step 10, etot is converged :
|
|
for the second time, diff in etot= 4.547E-13 < toldfe= 1.000E-10
|
|
-open ddk wf file :t52o_DS3_1WF7
|
|
-open ddk wf file :t52o_DS3_1WF8
|
|
-open ddk wf file :t52o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.353E-18; max= 60.951E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.15927600E+03 eigvalue= -1.31144975E+02 local= -1.13774120E+03
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -6.95794419E+02 Hartree= 4.21094924E+01 xc= -2.36608115E+01
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.39058703E+02 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.47897210E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.3478972097E+03 Ha. Also 2DEtotal= -0.946676451766E+04 eV
|
|
( non-var. 2DEtotal : -3.4789720972E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 5.3511071492 0.0000000000
|
|
1 1 2 1 2.6755535746 0.0000000000
|
|
1 1 3 1 2.6755535746 0.0000000000
|
|
1 1 1 2 -5.3510688789 0.0000000000
|
|
1 1 2 2 -2.6755344394 0.0000000000
|
|
1 1 3 2 -2.6755344394 0.0000000000
|
|
1 1 1 4 -7.4641518389 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 2.6755535746 0.0000000000
|
|
2 1 2 1 5.3511071492 0.0000000000
|
|
2 1 3 1 2.6755535746 0.0000000000
|
|
2 1 1 2 -2.6755344394 0.0000000000
|
|
2 1 2 2 -5.3510688789 0.0000000000
|
|
2 1 3 2 -2.6755344394 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
2 1 2 4 -7.4641518389 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 2.6755535746 0.0000000000
|
|
3 1 2 1 2.6755535746 0.0000000000
|
|
3 1 3 1 5.3511071492 0.0000000000
|
|
3 1 1 2 -2.6755344394 0.0000000000
|
|
3 1 2 2 -2.6755344394 0.0000000000
|
|
3 1 3 2 -5.3510688789 -0.0000000000
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -7.4641518389 0.0000000000
|
|
|
|
1 2 1 1 -5.3510681572 -0.0000000000
|
|
1 2 2 1 -2.6755340786 -0.0000000000
|
|
1 2 3 1 -2.6755340786 -0.0000000000
|
|
1 2 1 2 5.3511363689 0.0000000000
|
|
1 2 2 2 2.6755681844 0.0000000000
|
|
1 2 3 2 2.6755681844 0.0000000000
|
|
1 2 1 4 -51.7814867422 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -2.6755340786 -0.0000000000
|
|
2 2 2 1 -5.3510681572 -0.0000000000
|
|
2 2 3 1 -2.6755340786 -0.0000000000
|
|
2 2 1 2 2.6755681844 0.0000000000
|
|
2 2 2 2 5.3511363689 0.0000000000
|
|
2 2 3 2 2.6755681844 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -51.7814867422 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -2.6755340786 -0.0000000000
|
|
3 2 2 1 -2.6755340786 -0.0000000000
|
|
3 2 3 1 -5.3510681572 0.0000000000
|
|
3 2 1 2 2.6755681844 0.0000000000
|
|
3 2 2 2 2.6755681844 0.0000000000
|
|
3 2 3 2 5.3511363689 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -51.7814867422 0.0000000000
|
|
|
|
1 4 1 1 -7.4641516204 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 2 -51.7814867027 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -347.8972097574 0.0000000000
|
|
1 4 2 4 115.9657365858 0.0000000000
|
|
1 4 3 4 115.9657365858 0.0000000000
|
|
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 -7.4641516204 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -51.7814867027 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 115.9657365858 0.0000000000
|
|
2 4 2 4 -347.8972097574 0.0000000000
|
|
2 4 3 4 115.9657365858 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 -0.0000000000 0.0000000000
|
|
3 4 3 1 -7.4641516204 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -51.7814867027 0.0000000000
|
|
3 4 1 4 115.9657365858 0.0000000000
|
|
3 4 2 4 115.9657365858 0.0000000000
|
|
3 4 3 4 -347.8972097574 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 0.0949529344 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.0949522553 0.0000000000
|
|
1 1 2 2 -0.0000000000 -0.0000000000
|
|
1 1 3 2 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0949529344 0.0000000000
|
|
2 1 3 1 -0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000000 -0.0000000000
|
|
2 1 2 2 -0.0949522553 0.0000000000
|
|
2 1 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0949529344 0.0000000000
|
|
3 1 1 2 0.0000000000 0.0000000000
|
|
3 1 2 2 -0.0000000000 0.0000000000
|
|
3 1 3 2 -0.0949522553 0.0000000000
|
|
|
|
1 2 1 1 -0.0949522425 -0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 0.0000000000 -0.0000000000
|
|
1 2 1 2 0.0949534529 0.0000000000
|
|
1 2 2 2 0.0000000000 0.0000000000
|
|
1 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -0.0000000000 0.0000000000
|
|
2 2 2 1 -0.0949522425 -0.0000000000
|
|
2 2 3 1 -0.0000000000 -0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 0.0949534529 0.0000000000
|
|
2 2 3 2 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 -0.0000000000
|
|
3 2 2 1 -0.0000000000 -0.0000000000
|
|
3 2 3 1 -0.0949522425 -0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.0949534529 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 14.9077598645 -0.0000000000
|
|
1 4 2 4 0.0000000000 -0.0000000000
|
|
1 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
2 4 1 4 0.0000000000 -0.0000000000
|
|
2 4 2 4 14.9077598645 -0.0000000000
|
|
2 4 3 4 0.0000000000 -0.0000000000
|
|
|
|
3 4 1 4 0.0000000000 -0.0000000000
|
|
3 4 2 4 0.0000000000 -0.0000000000
|
|
3 4 3 4 14.9077598645 -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 1.8120433389 0.0000000000
|
|
2 1 1 4 -0.0000000000 0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
1 2 1 4 -3.2412795757 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
3 2 1 4 -0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
2 1 2 4 1.8120433389 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -3.2412795757 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 1.8120433389 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -3.2412795757 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 1.8120433736 0.0000000000
|
|
2 4 1 1 -0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 -0.0000000000 0.0000000000
|
|
2 4 2 1 1.8120433736 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
3 4 3 1 1.8120433736 0.0000000000
|
|
|
|
1 4 1 2 -3.2412795694 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -3.2412795694 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -3.2412795694 0.0000000000
|
|
|
|
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.189310E-06 3.189310E-06 3.189311E-06 1.620431E-03 1.620431E-03
|
|
1.620431E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.999727E-01 6.999727E-01 6.999729E-01 3.556435E+02 3.556435E+02
|
|
- 3.556435E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.189310E-06 3.189310E-06 1.646185E-04 1.620431E-03 1.620431E-03
|
|
1.733084E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.999727E-01 6.999727E-01 3.612959E+01 3.556435E+02 3.556435E+02
|
|
- 3.803679E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.189310E-06 3.189311E-06 1.646185E-04 1.620431E-03 1.620431E-03
|
|
1.733084E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.999727E-01 6.999729E-01 3.612959E+01 3.556435E+02 3.556435E+02
|
|
- 3.803679E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
3.189310E-06 3.189311E-06 1.646185E-04 1.620431E-03 1.620431E-03
|
|
1.733084E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 6.999727E-01 6.999729E-01 3.612959E+01 3.556435E+02 3.556435E+02
|
|
- 3.803679E+02
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 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: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
|
|
|
|
|
|
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 2 4 1
|
|
4) 2 1 4 1 4 1
|
|
5) 2 1 4 1 4 2
|
|
6) 2 1 4 2 4 1
|
|
7) 4 1 1 1 4 1
|
|
8) 4 1 1 1 4 2
|
|
9) 4 1 2 1 4 1
|
|
10) 4 1 2 1 4 2
|
|
11) 4 1 4 1 4 1
|
|
12) 4 1 4 1 4 2
|
|
13) 4 1 4 2 4 1
|
|
14) 4 1 4 2 4 2
|
|
15) 4 1 4 2 4 3
|
|
|
|
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
|
|
R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
|
|
R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
|
|
Unit cell volume ucvol= 2.9914923E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05016
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS2_WFK
|
|
|
|
getshell : finite difference formula of Marzari and Vanderbilt
|
|
(see Marzari and Vanderbilt, PRB 56, 12847 (1997), Appendix B)
|
|
|
|
number of first neighbours : 6
|
|
weight : 225.4214546
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF1
|
|
-inwffil : will read wavefunctions from disk file t52o_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 -2.5421457899 0.0000000000
|
|
ddk -33.2923515109 0.0000000000
|
|
dft 0.2309266247 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 1.2710728908 0.0000000000
|
|
ddk 16.6461760432 0.0000000000
|
|
dft -0.1154633141 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF11
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 1.2710728908 0.0000000000
|
|
ddk 16.6461760086 0.0000000000
|
|
dft -0.1154633011 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF4
|
|
-inwffil : will read wavefunctions from disk file t52o_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 -1.4831190306 0.0000000000
|
|
ddk 18.2834179053 0.0000000000
|
|
dft 6.6080098837 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.7415595167 0.0000000000
|
|
ddk -9.1417088885 0.0000000000
|
|
dft -3.3040049427 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF11
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.7415595167 0.0000000000
|
|
ddk -9.1417089170 0.0000000000
|
|
dft -3.3040049424 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF10
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF10
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc -2.5421457899 0.0000000000
|
|
dft -143.1361909833 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc -1.4831190306 0.0000000000
|
|
dft 165.9854148253 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 2.1932370264 0.0000000000
|
|
ddk 320.2831099862 0.0000000000
|
|
dft 9.6765149142 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.7310790087 0.0000000000
|
|
ddk -106.7610366607 0.0000000000
|
|
dft -3.2255049334 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF11
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc 1.2710728908 0.0000000000
|
|
dft 71.5680944598 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc 0.7415595167 0.0000000000
|
|
dft -82.9927074735 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 -0.7310790087 0.0000000000
|
|
ddk -106.7610366900 0.0000000000
|
|
dft -3.2255049659 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.7310790090 0.0000000000
|
|
ddk -106.7610366563 0.0000000000
|
|
dft -3.2255049621 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t52o_DS4_1WF12
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.7310790091 0.0000000000
|
|
ddk 106.7610366561 0.0000000000
|
|
dft 3.2255049628 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 -35.6035706761 0.0000000000
|
|
1 1 1 4 2 4 17.8017855984 0.0000000000
|
|
1 1 1 4 3 4 17.8017855984 0.0000000000
|
|
1 1 2 4 1 4 17.8017856199 0.0000000000
|
|
1 1 2 4 2 4 0.0000000000 0.0000000000
|
|
1 1 2 4 3 4 0.0000000000 0.0000000000
|
|
1 1 3 4 1 4 17.8017856199 0.0000000000
|
|
1 1 3 4 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 3 4 0.0000000000 0.0000000000
|
|
2 1 1 4 1 4 0.0000000000 0.0000000000
|
|
2 1 1 4 2 4 17.8017856199 0.0000000000
|
|
2 1 1 4 3 4 0.0000000000 0.0000000000
|
|
2 1 2 4 1 4 17.8017850993 0.0000000000
|
|
2 1 2 4 2 4 -35.6035706761 0.0000000000
|
|
2 1 2 4 3 4 17.8017855984 0.0000000000
|
|
2 1 3 4 1 4 0.0000000000 0.0000000000
|
|
2 1 3 4 2 4 17.8017856199 0.0000000000
|
|
2 1 3 4 3 4 0.0000000000 0.0000000000
|
|
3 1 1 4 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 2 4 0.0000000000 0.0000000000
|
|
3 1 1 4 3 4 17.8017856199 0.0000000000
|
|
3 1 2 4 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 2 4 0.0000000000 0.0000000000
|
|
3 1 2 4 3 4 17.8017856199 0.0000000000
|
|
3 1 3 4 1 4 17.8017855984 0.0000000000
|
|
3 1 3 4 2 4 17.8017850993 0.0000000000
|
|
3 1 3 4 3 4 -35.6035706761 0.0000000000
|
|
1 2 1 4 1 4 23.4083087584 0.0000000000
|
|
1 2 1 4 2 4 -11.7041543428 0.0000000000
|
|
1 2 1 4 3 4 -11.7041543428 0.0000000000
|
|
1 2 2 4 1 4 -11.7041543146 0.0000000000
|
|
1 2 2 4 2 4 0.0000000000 0.0000000000
|
|
1 2 2 4 3 4 0.0000000000 0.0000000000
|
|
1 2 3 4 1 4 -11.7041543146 0.0000000000
|
|
1 2 3 4 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 3 4 0.0000000000 0.0000000000
|
|
2 2 1 4 1 4 0.0000000000 0.0000000000
|
|
2 2 1 4 2 4 -11.7041543146 0.0000000000
|
|
2 2 1 4 3 4 0.0000000000 0.0000000000
|
|
2 2 2 4 1 4 -11.7041543873 0.0000000000
|
|
2 2 2 4 2 4 23.4083087584 0.0000000000
|
|
2 2 2 4 3 4 -11.7041543428 0.0000000000
|
|
2 2 3 4 1 4 0.0000000000 0.0000000000
|
|
2 2 3 4 2 4 -11.7041543146 0.0000000000
|
|
2 2 3 4 3 4 0.0000000000 0.0000000000
|
|
3 2 1 4 1 4 0.0000000000 0.0000000000
|
|
3 2 1 4 2 4 0.0000000000 0.0000000000
|
|
3 2 1 4 3 4 -11.7041543146 0.0000000000
|
|
3 2 2 4 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 2 4 0.0000000000 0.0000000000
|
|
3 2 2 4 3 4 -11.7041543146 0.0000000000
|
|
3 2 3 4 1 4 -11.7041543428 0.0000000000
|
|
3 2 3 4 2 4 -11.7041543873 0.0000000000
|
|
3 2 3 4 3 4 23.4083087584 0.0000000000
|
|
1 4 1 1 1 4 -145.6783367732 0.0000000000
|
|
1 4 1 1 2 4 72.8391673506 0.0000000000
|
|
1 4 1 1 3 4 72.8391673506 0.0000000000
|
|
1 4 2 1 1 4 0.0000000000 0.0000000000
|
|
1 4 2 1 2 4 72.8391673506 0.0000000000
|
|
1 4 2 1 3 4 0.0000000000 0.0000000000
|
|
1 4 3 1 1 4 0.0000000000 0.0000000000
|
|
1 4 3 1 2 4 0.0000000000 0.0000000000
|
|
1 4 3 1 3 4 72.8391673506 0.0000000000
|
|
1 4 1 2 1 4 164.5022957947 0.0000000000
|
|
1 4 1 2 2 4 -82.2511479568 0.0000000000
|
|
1 4 1 2 3 4 -82.2511479568 0.0000000000
|
|
1 4 2 2 1 4 0.0000000000 0.0000000000
|
|
1 4 2 2 2 4 -82.2511479568 0.0000000000
|
|
1 4 2 2 3 4 0.0000000000 0.0000000000
|
|
1 4 3 2 1 4 0.0000000000 0.0000000000
|
|
1 4 3 2 2 4 0.0000000000 0.0000000000
|
|
1 4 3 2 3 4 -82.2511479568 0.0000000000
|
|
1 4 1 4 1 1 -35.6035706761 0.0000000000
|
|
1 4 1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 1 4 1 2 23.4083087584 0.0000000000
|
|
1 4 1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 1 4 332.1528619269 0.0000000000
|
|
1 4 1 4 2 4 -110.7176206646 0.0000000000
|
|
1 4 1 4 3 4 -110.7176206274 0.0000000000
|
|
1 4 2 4 1 1 17.8017856199 0.0000000000
|
|
1 4 2 4 2 1 17.8017855984 0.0000000000
|
|
1 4 2 4 3 1 0.0000000000 0.0000000000
|
|
1 4 2 4 1 2 -11.7041543146 0.0000000000
|
|
1 4 2 4 2 2 -11.7041543428 0.0000000000
|
|
1 4 2 4 3 2 0.0000000000 0.0000000000
|
|
1 4 2 4 1 4 -110.7176206029 0.0000000000
|
|
1 4 2 4 2 4 -110.7176206274 0.0000000000
|
|
1 4 2 4 3 4 110.7176206281 0.0000000000
|
|
1 4 3 4 1 1 17.8017856199 0.0000000000
|
|
1 4 3 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 4 3 1 17.8017855984 0.0000000000
|
|
1 4 3 4 1 2 -11.7041543146 0.0000000000
|
|
1 4 3 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 4 3 2 -11.7041543428 0.0000000000
|
|
1 4 3 4 1 4 -110.7176206029 0.0000000000
|
|
1 4 3 4 2 4 110.7176206022 0.0000000000
|
|
1 4 3 4 3 4 -110.7176206646 0.0000000000
|
|
2 4 1 1 1 4 72.8391673506 0.0000000000
|
|
2 4 1 1 2 4 0.0000000000 0.0000000000
|
|
2 4 1 1 3 4 0.0000000000 0.0000000000
|
|
2 4 2 1 1 4 72.8391694225 0.0000000000
|
|
2 4 2 1 2 4 -145.6783367732 0.0000000000
|
|
2 4 2 1 3 4 72.8391673506 0.0000000000
|
|
2 4 3 1 1 4 0.0000000000 0.0000000000
|
|
2 4 3 1 2 4 0.0000000000 0.0000000000
|
|
2 4 3 1 3 4 72.8391673506 0.0000000000
|
|
2 4 1 2 1 4 -82.2511479568 0.0000000000
|
|
2 4 1 2 2 4 0.0000000000 0.0000000000
|
|
2 4 1 2 3 4 0.0000000000 0.0000000000
|
|
2 4 2 2 1 4 -82.2511478379 0.0000000000
|
|
2 4 2 2 2 4 164.5022957947 0.0000000000
|
|
2 4 2 2 3 4 -82.2511479568 0.0000000000
|
|
2 4 3 2 1 4 0.0000000000 0.0000000000
|
|
2 4 3 2 2 4 0.0000000000 0.0000000000
|
|
2 4 3 2 3 4 -82.2511479568 0.0000000000
|
|
2 4 1 4 1 1 17.8017855984 0.0000000000
|
|
2 4 1 4 2 1 17.8017850346 0.0000000000
|
|
2 4 1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 4 1 2 -11.7041543428 0.0000000000
|
|
2 4 1 4 2 2 -11.7041544720 0.0000000000
|
|
2 4 1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 1 4 -110.7176206646 0.0000000000
|
|
2 4 1 4 2 4 -110.7176207211 0.0000000000
|
|
2 4 1 4 3 4 110.7176206898 0.0000000000
|
|
2 4 2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 2 4 2 1 -35.6035706761 0.0000000000
|
|
2 4 2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 2 4 2 2 23.4083087584 0.0000000000
|
|
2 4 2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 2 4 1 4 -110.7176206274 0.0000000000
|
|
2 4 2 4 2 4 332.1528619269 0.0000000000
|
|
2 4 2 4 3 4 -110.7176206646 0.0000000000
|
|
2 4 3 4 1 1 0.0000000000 0.0000000000
|
|
2 4 3 4 2 1 17.8017856199 0.0000000000
|
|
2 4 3 4 3 1 17.8017855984 0.0000000000
|
|
2 4 3 4 1 2 0.0000000000 0.0000000000
|
|
2 4 3 4 2 2 -11.7041543146 0.0000000000
|
|
2 4 3 4 3 2 -11.7041543428 0.0000000000
|
|
2 4 3 4 1 4 110.7176206022 0.0000000000
|
|
2 4 3 4 2 4 -110.7176206029 0.0000000000
|
|
2 4 3 4 3 4 -110.7176206274 0.0000000000
|
|
3 4 1 1 1 4 72.8391673506 0.0000000000
|
|
3 4 1 1 2 4 0.0000000000 0.0000000000
|
|
3 4 1 1 3 4 0.0000000000 0.0000000000
|
|
3 4 2 1 1 4 0.0000000000 0.0000000000
|
|
3 4 2 1 2 4 72.8391673506 0.0000000000
|
|
3 4 2 1 3 4 0.0000000000 0.0000000000
|
|
3 4 3 1 1 4 72.8391673506 0.0000000000
|
|
3 4 3 1 2 4 72.8391694225 0.0000000000
|
|
3 4 3 1 3 4 -145.6783367732 0.0000000000
|
|
3 4 1 2 1 4 -82.2511479568 0.0000000000
|
|
3 4 1 2 2 4 0.0000000000 0.0000000000
|
|
3 4 1 2 3 4 0.0000000000 0.0000000000
|
|
3 4 2 2 1 4 0.0000000000 0.0000000000
|
|
3 4 2 2 2 4 -82.2511479568 0.0000000000
|
|
3 4 2 2 3 4 0.0000000000 0.0000000000
|
|
3 4 3 2 1 4 -82.2511479568 0.0000000000
|
|
3 4 3 2 2 4 -82.2511478379 0.0000000000
|
|
3 4 3 2 3 4 164.5022957947 0.0000000000
|
|
3 4 1 4 1 1 17.8017855984 0.0000000000
|
|
3 4 1 4 2 1 0.0000000000 0.0000000000
|
|
3 4 1 4 3 1 17.8017856199 0.0000000000
|
|
3 4 1 4 1 2 -11.7041543428 0.0000000000
|
|
3 4 1 4 2 2 0.0000000000 0.0000000000
|
|
3 4 1 4 3 2 -11.7041543146 0.0000000000
|
|
3 4 1 4 1 4 -110.7176206891 0.0000000000
|
|
3 4 1 4 2 4 110.7176206898 0.0000000000
|
|
3 4 1 4 3 4 -110.7176206029 0.0000000000
|
|
3 4 2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 4 2 1 17.8017855984 0.0000000000
|
|
3 4 2 4 3 1 17.8017850346 0.0000000000
|
|
3 4 2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 4 2 2 -11.7041543428 0.0000000000
|
|
3 4 2 4 3 2 -11.7041544720 0.0000000000
|
|
3 4 2 4 1 4 110.7176206281 0.0000000000
|
|
3 4 2 4 2 4 -110.7176206646 0.0000000000
|
|
3 4 2 4 3 4 -110.7176207211 0.0000000000
|
|
3 4 3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 4 3 1 -35.6035706761 0.0000000000
|
|
3 4 3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 4 3 2 23.4083087584 0.0000000000
|
|
3 4 3 4 1 4 -110.7176206349 0.0000000000
|
|
3 4 3 4 2 4 -110.7176206274 0.0000000000
|
|
3 4 3 4 3 4 332.1528619269 0.0000000000
|
|
|
|
|
|
Non-linear optical susceptibility tensor d (pm/V)
|
|
in cartesian coordinates
|
|
i1dir i2dir i3dir d
|
|
1 1 1 0.000000004
|
|
1 1 2 0.000000003
|
|
1 1 3 0.000000002
|
|
1 2 1 0.000000003
|
|
1 2 2 0.000000000
|
|
1 2 3 32.723425551
|
|
1 3 1 0.000000002
|
|
1 3 2 32.723425551
|
|
1 3 3 0.000000003
|
|
2 1 1 0.000000003
|
|
2 1 2 0.000000000
|
|
2 1 3 32.723425551
|
|
2 2 1 0.000000000
|
|
2 2 2 -0.000000002
|
|
2 2 3 0.000000001
|
|
2 3 1 32.723425551
|
|
2 3 2 0.000000001
|
|
2 3 3 0.000000002
|
|
3 1 1 0.000000002
|
|
3 1 2 32.723425551
|
|
3 1 3 0.000000003
|
|
3 2 1 32.723425551
|
|
3 2 2 0.000000001
|
|
3 2 3 0.000000002
|
|
3 3 1 0.000000003
|
|
3 3 2 0.000000002
|
|
3 3 3 0.000000004
|
|
|
|
|
|
First-order change in the electronic dielectric
|
|
susceptibility tensor (Bohr^-1)
|
|
induced by an atomic displacement
|
|
atom displacement
|
|
1 1 0.000000000 -0.000000000 -0.000000000
|
|
-0.000000000 -0.000000000 -0.194968961
|
|
-0.000000000 -0.194968961 -0.000000000
|
|
1 2 -0.000000000 0.000000000 -0.194968960
|
|
0.000000000 0.000000001 0.000000000
|
|
-0.194968960 0.000000000 0.000000000
|
|
1 3 0.000000000 -0.194968960 0.000000000
|
|
-0.194968960 -0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
2 1 -0.000000000 0.000000000 0.000000000
|
|
-0.000000000 -0.000000000 0.189964903
|
|
0.000000000 0.189964903 0.000000000
|
|
2 2 0.000000000 -0.000000000 0.189964903
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
0.189964903 -0.000000000 -0.000000000
|
|
2 3 -0.000000000 0.189964903 -0.000000000
|
|
0.189964903 -0.000000000 -0.000000000
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0616530850E+01 1.0616530850E+01 1.0616530850E+01 Bohr
|
|
amu 2.69815390E+01 7.49215900E+01
|
|
asr 0
|
|
chneut 0
|
|
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 3.00000000E+00 Hartree
|
|
etotal1 -1.0097861380E+01
|
|
etotal3 -9.7593256027E+00
|
|
etotal4 -3.4789720973E+02
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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 3
|
|
jdtset 1 2 3 4 5
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptopt3 2
|
|
kptopt4 2
|
|
kptopt5 2
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.12330617E+01
|
|
P mkmem1 2
|
|
P mkmem2 16
|
|
P mkmem3 16
|
|
P mkmem4 16
|
|
P mkmem5 16
|
|
P mkqmem1 2
|
|
P mkqmem2 16
|
|
P mkqmem3 16
|
|
P mkqmem4 16
|
|
P mkqmem5 16
|
|
P mk1mem1 2
|
|
P mk1mem2 16
|
|
P mk1mem3 16
|
|
P mk1mem4 16
|
|
P mk1mem5 16
|
|
natom 2
|
|
nband1 5
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
ndtset 5
|
|
ngfft 12 12 12
|
|
nkpt1 2
|
|
nkpt2 16
|
|
nkpt3 16
|
|
nkpt4 16
|
|
nkpt5 16
|
|
nstep 100
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 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
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
strten1 2.5122369121E-04 2.5122369121E-04 2.5122369121E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
toldfe1 1.00000000E-10 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
toldfe4 1.00000000E-10 Hartree
|
|
toldfe5 0.00000000E+00 Hartree
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-18
|
|
tolwfr3 1.00000000E-18
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 2
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk3 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk4 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk5 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4045065400E+00 1.4045065400E+00 1.4045065400E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6541327125E+00 2.6541327125E+00 2.6541327125E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 13.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] 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,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [5] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [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,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 2.2 wall= 4.4
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================================================================================
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Calculation completed.
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.Delivered 42 WARNINGs and 14 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 2.2 wall= 4.4
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