mirror of https://github.com/abinit/abinit.git
2403 lines
120 KiB
Plaintext
2403 lines
120 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 19h35 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t54_MPI10/t54.abi
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- output file -> t54_MPI10.abo
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- root for input files -> t54_MPI10i
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- root for output files -> t54_MPI10o
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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 = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 512 nkpt = 2
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================================================================================
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P This job should need less than 0.766 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 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 = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 15 nfft = 512 nkpt = 16
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================================================================================
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P This job should need less than 0.713 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3 (RF).
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intxc = 0 iscf = -3 lmnmax = 2 lnmax = 2
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mgfft = 8 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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- mkqmem = 2 mk1mem = 2 mpw = 15
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nfft = 512 nkpt = 16
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================================================================================
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P This job should need less than 0.712 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 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 = 8 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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- mkqmem = 2 mk1mem = 2 mpw = 15
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nfft = 512 nkpt = 16
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================================================================================
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P This job should need less than 0.716 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 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 = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 15 nfft = 512 nkpt = 16
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================================================================================
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P This job should need less than 0.776 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.006 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 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
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amu 6.97200000E+01 7.49216000E+01
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diemac1 1.00000000E+06
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diemac2 1.00000000E+06
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diemac3 1.00000000E+06
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diemac4 1.00000000E+00
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diemac5 1.00000000E+06
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diemix1 1.00000000E+00
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diemix2 1.00000000E+00
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diemix3 1.00000000E+00
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diemix4 7.00000000E-01
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diemix5 1.00000000E+00
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d3e_pert1_elfd1 0
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d3e_pert1_elfd2 0
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d3e_pert1_elfd3 0
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d3e_pert1_elfd4 0
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d3e_pert1_elfd5 1
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d3e_pert1_phon1 0
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d3e_pert1_phon2 0
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d3e_pert1_phon3 0
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d3e_pert1_phon4 0
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d3e_pert1_phon5 1
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d3e_pert2_elfd1 0
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d3e_pert2_elfd2 0
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d3e_pert2_elfd3 0
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d3e_pert2_elfd4 0
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d3e_pert2_elfd5 1
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d3e_pert3_elfd1 0
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d3e_pert3_elfd2 0
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d3e_pert3_elfd3 0
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d3e_pert3_elfd4 0
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d3e_pert3_elfd5 1
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ecut 1.00000000E+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 -3
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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 2.12000000E+01
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P mkmem1 1
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P mkmem2 2
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P mkmem3 2
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P mkmem4 2
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P mkmem5 2
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P mkqmem1 1
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P mkqmem2 2
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P mkqmem3 2
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P mkqmem4 2
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P mkqmem5 2
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P mk1mem1 1
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P mk1mem2 2
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P mk1mem3 2
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P mk1mem4 2
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P mk1mem5 2
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natom 2
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nband1 4
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nband2 4
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nband3 4
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nband4 4
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nband5 4
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ndtset 5
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ngfft 8 8 8
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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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nqpt1 0
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nqpt2 0
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nqpt3 1
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nqpt4 1
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nqpt5 0
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nstep 40
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nsym 24
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ntypat 2
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occ1 2.000000 2.000000 2.000000 2.000000
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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 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -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 0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
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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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timopt 2
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tolwfr1 1.00000000E-22
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tolwfr2 1.00000000E-22
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tolwfr3 1.00000000E-22
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tolwfr4 1.00000000E-16
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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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1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6500000000E+00 2.6500000000E+00 2.6500000000E+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 31.00000 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: 10, omp_nthreads: -1 (-1 if OMP is not activated)
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- --> not optimal distribution: autoparal keyword recommended in input file <--
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
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cutoff_energies: {ecut: 1.0, 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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+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= 8 8 8
|
|
ecut(hartree)= 1.000 => boxcut(ratio)= 2.37101
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 1.405426 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
|
|
- 31.00000 3.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.4316000 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 1.4889000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 19.73612150
|
|
--- l ekb(1:nproj) -->
|
|
0 9.397339
|
|
1 -0.525725
|
|
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/33as.SGS_mod
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
|
|
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
|
|
- 33.00000 5.00000 900101 znucl, zion, pspdat
|
|
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
|
|
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 26.05495600
|
|
--- l ekb(1:nproj) -->
|
|
0 9.019459
|
|
1 -0.908274
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
3.66328620E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 15.000 15.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.0021645254243 -8.002E+00 2.266E-05 2.146E+00
|
|
ETOT 2 -8.0194145723651 -1.725E-02 2.094E-09 1.552E-01
|
|
ETOT 3 -8.0206309429873 -1.216E-03 1.606E-05 1.781E-03
|
|
ETOT 4 -8.0206403201349 -9.377E-06 2.777E-08 4.367E-06
|
|
ETOT 5 -8.0206403493362 -2.920E-08 5.249E-10 1.963E-07
|
|
ETOT 6 -8.0206403503558 -1.020E-09 8.990E-12 7.736E-09
|
|
ETOT 7 -8.0206403503884 -3.266E-11 4.938E-14 3.879E-11
|
|
ETOT 8 -8.0206403503888 -3.233E-13 3.134E-15 5.214E-14
|
|
ETOT 9 -8.0206403503888 -1.776E-15 3.228E-18 2.421E-16
|
|
ETOT 10 -8.0206403503888 -7.105E-15 1.713E-20 8.021E-19
|
|
ETOT 11 -8.0206403503888 3.553E-15 9.881E-23 4.314E-21
|
|
|
|
At SCF step 11 max residual= 9.88E-23 < tolwfr= 1.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.14843208E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.14843208E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.14843208E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 3.553E-15, res2: 4.314E-21, residm: 9.881E-23, diffor: null, }
|
|
etotal : -8.02064035E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.54172183E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.14843208E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.14843208E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.14843208E-03, ]
|
|
pressure_GPa: -3.3788E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 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 0.95612946
|
|
2 2.00000 1.55850647
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 59.070E-24; max= 98.807E-24
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
|
|
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= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t54_MPI10o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01542 Average Vxc (hartree)= -0.33197
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.32023 -0.16274 -0.06400 -0.03685
|
|
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 : 2.65974436478468E+00
|
|
hartree : 3.57196304954421E-01
|
|
xc : -2.25852868691780E+00
|
|
Ewald energy : -8.48789573682593E+00
|
|
psp_core : 1.23030629308494E+00
|
|
local_psp : -1.63273884098309E+00
|
|
non_local_psp : 1.11275951514011E-01
|
|
total_energy : -8.02064035038877E+00
|
|
total_energy_eV : -2.18252723377434E+02
|
|
band_energy : -1.09104076158140E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.14843208E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.14843208E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.14843208E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3788E+01 GPa]
|
|
- sigma(1 1)= 3.37880326E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.37880326E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.37880326E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
- --> not optimal distribution: autoparal keyword recommended in input file <--
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 15, }
|
|
cutoff_energies: {ecut: 1.0, 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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+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= 8 8 8
|
|
ecut(hartree)= 1.000 => boxcut(ratio)= 2.37101
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 1.405426 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t54_MPI10o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
2.46E-23 1.87E-23 3.52E-23 1.65E-23
|
|
-3.2023E-01 -1.6274E-01 -6.3996E-02 -3.6853E-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, 5.3000000, 5.3000000, ]
|
|
- [ 5.3000000, 0.0000000, 5.3000000, ]
|
|
- [ 5.3000000, 5.3000000, 0.0000000, ]
|
|
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9775400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 8.667E-23, diffor: 0.000E+00, }
|
|
etotal : -8.02064035E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.54172183E-02
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 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 0.95612946
|
|
2 2.00000 1.55850647
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.710E-24; max= 86.667E-24
|
|
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 1.40231960276350 1.40231960276350 1.40231960276350
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t54_MPI10o_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)
|
|
-0.32023 -0.16274 -0.06400 -0.03685
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 10, 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: 15, }
|
|
cutoff_energies: {ecut: 1.0, 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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 1.000 => boxcut(ratio)= 2.37101
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 1.405426 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 3
|
|
2) idir= 2 ipert= 3
|
|
3) idir= 3 ipert= 3
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.008223144219 -1.001E+01 1.227E-03 0.000E+00
|
|
ETOT 2 -10.008769926729 -5.468E-04 7.191E-07 0.000E+00
|
|
ETOT 3 -10.008770074733 -1.480E-07 9.903E-11 0.000E+00
|
|
ETOT 4 -10.008770074760 -2.721E-11 3.263E-14 0.000E+00
|
|
ETOT 5 -10.008770074760 -7.105E-15 1.341E-17 0.000E+00
|
|
ETOT 6 -10.008770074760 -5.329E-15 1.022E-20 0.000E+00
|
|
ETOT 7 -10.008770074760 1.776E-15 9.929E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.380E-24; max= 99.290E-24
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 9.8215015844E-01
|
|
prteigrs : about to open file t54_MPI10t_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)
|
|
-0.09829 -0.12076 0.27833 0.14589
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.64327196E+01 eigvalue= 8.17308248E-01 local= -1.05635998E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.65640730E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.32234199E+00 enl1= -3.45346720E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00087701E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1000877007E+02 Ha. Also 2DEtotal= -0.272352484471E+03 eV
|
|
( non-var. 2DEtotal : -1.0008770075E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.008233164004 -1.001E+01 1.227E-03 0.000E+00
|
|
ETOT 2 -10.008769928004 -5.368E-04 7.309E-07 0.000E+00
|
|
ETOT 3 -10.008770074634 -1.466E-07 9.903E-11 0.000E+00
|
|
ETOT 4 -10.008770074661 -2.746E-11 3.263E-14 0.000E+00
|
|
ETOT 5 -10.008770074661 -3.553E-15 1.341E-17 0.000E+00
|
|
ETOT 6 -10.008770074661 0.000E+00 1.022E-20 0.000E+00
|
|
ETOT 7 -10.008770074661 -3.553E-15 9.790E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 9.79E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.720E-24; max= 97.898E-24
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 9.8215015843E-01
|
|
prteigrs : about to open file t54_MPI10t_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)
|
|
-0.16250 0.25598 0.16370 -0.05046
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.64327196E+01 eigvalue= 8.17308248E-01 local= -1.05635998E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.65640730E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.32234199E+00 enl1= -3.45346720E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00087701E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1000877007E+02 Ha. Also 2DEtotal= -0.272352484468E+03 eV
|
|
( non-var. 2DEtotal : -1.0008770075E+01 Ha)
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : derivative vs k along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: -3, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-22, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -10.008223179896 -1.001E+01 1.227E-03 0.000E+00
|
|
ETOT 2 -10.008769926558 -5.467E-04 7.191E-07 0.000E+00
|
|
ETOT 3 -10.008770074542 -1.480E-07 9.903E-11 0.000E+00
|
|
ETOT 4 -10.008770074569 -2.721E-11 3.263E-14 0.000E+00
|
|
ETOT 5 -10.008770074569 -1.066E-14 1.341E-17 0.000E+00
|
|
ETOT 6 -10.008770074569 -5.329E-15 1.022E-20 0.000E+00
|
|
ETOT 7 -10.008770074569 8.882E-15 9.928E-23 0.000E+00
|
|
|
|
At SCF step 7 max residual= 9.93E-23 < tolwfr= 1.00E-22 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.375E-24; max= 99.282E-24
|
|
dfpt_looppert : ek2= 1.6865112540E+01
|
|
f-sum rule ratio= 9.8215015842E-01
|
|
prteigrs : about to open file t54_MPI10t_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)
|
|
0.13039 -0.06761 -0.22101 -0.04772
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
Eight components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.64327196E+01 eigvalue= 8.17308248E-01 local= -1.05635998E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
kin1= -1.65640730E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 3.32234199E+00 enl1= -3.45346720E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.00087701E+01
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1000877007E+02 Ha. Also 2DEtotal= -0.272352484466E+03 eV
|
|
( non-var. 2DEtotal : -1.0008770075E+01 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
Total localisation tensor (bohr^2) in cartesian coordinates
|
|
WARNING : still subject to testing - especially symmetries.
|
|
direction matrix element
|
|
alpha beta real part imaginary part
|
|
1 1 2.9608729230 0.0000000000
|
|
1 2 1.4804364615 0.0000000000
|
|
1 3 1.4804364615 0.0000000000
|
|
2 1 1.4804364615 0.0000000000
|
|
2 2 2.9608729230 0.0000000000
|
|
2 3 1.4804364615 0.0000000000
|
|
3 1 1.4804364615 0.0000000000
|
|
3 2 1.4804364615 0.0000000000
|
|
3 3 2.9608729230 0.0000000000
|
|
|
|
respfn : d/dk was computed, but no 2DTE, so no DDB output.
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 10, 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: 15, }
|
|
cutoff_energies: {ecut: 1.0, 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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 1.000 => boxcut(ratio)= 2.37101
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 1.405426 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> 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: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 17.056091128778 -1.844E+01 1.210E-02 1.448E+01
|
|
ETOT 2 16.788561824505 -2.675E-01 7.702E-05 1.646E-01
|
|
ETOT 3 16.786659716805 -1.902E-03 7.257E-07 2.598E-03
|
|
ETOT 4 16.786640828185 -1.889E-05 8.704E-09 4.034E-05
|
|
ETOT 5 16.786640703647 -1.245E-07 4.882E-11 7.393E-09
|
|
ETOT 6 16.786640703600 -4.695E-11 2.191E-14 4.568E-10
|
|
ETOT 7 16.786640703599 -9.663E-13 6.049E-16 7.236E-13
|
|
ETOT 8 16.786640703599 -1.066E-14 9.690E-17 2.715E-15
|
|
|
|
At SCF step 8 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF7
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF8
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.611E-18; max= 96.901E-18
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.66631609E+01 eigvalue= 1.54675575E+00 local= -9.55853421E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.91444495E+00 Hartree= 1.41019726E+00 xc= -7.73684553E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 9.42488123E+00 enl1= -2.85111076E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.87127763E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.57618865E+00 fr.nonlo= 2.00681617E+01 Ewald= 1.18550666E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1678664070E+02 Ha. Also 2DEtotal= 0.456787723906E+03 eV
|
|
(2DErelax= -1.8712776258E+01 Ha. 2DEnonrelax= 3.5499416961E+01 Ha)
|
|
( non-var. 2DEtotal : 1.6786640670E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 2 along direction 1
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 19.988161303265 -3.558E+01 2.891E-02 1.592E+02
|
|
ETOT 2 16.794250496897 -3.194E+00 9.057E-04 5.645E-01
|
|
ETOT 3 16.786768763438 -7.482E-03 2.959E-06 1.089E-02
|
|
ETOT 4 16.786671258449 -9.750E-05 4.962E-08 1.053E-04
|
|
ETOT 5 16.786671051013 -2.074E-07 6.458E-11 6.564E-08
|
|
ETOT 6 16.786671050082 -9.312E-10 5.471E-13 7.533E-10
|
|
ETOT 7 16.786671050073 -8.448E-12 3.898E-15 8.315E-12
|
|
ETOT 8 16.786671050073 -7.105E-15 9.974E-17 1.454E-13
|
|
|
|
At SCF step 8 max residual= 9.97E-17 < tolwfr= 1.00E-16 =>converged.
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF7
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF8
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.695E-18; max= 99.737E-18
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.05077498E+01 eigvalue= 3.42813823E+00 local= -2.74073365E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.15882953E+01 Hartree= 1.07165133E+01 xc= -4.49339584E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 6.03322197E+00 enl1= -2.59814868E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.87848912E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 2.60560979E+01 fr.nonlo= 1.76603977E+01 Ewald= 1.18550666E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1678667105E+02 Ha. Also 2DEtotal= 0.456788549675E+03 eV
|
|
(2DErelax= -3.8784891183E+01 Ha. 2DEnonrelax= 5.5571562233E+01 Ha)
|
|
( non-var. 2DEtotal : 1.6786671162E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : homogeneous electric field along direction 1
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
- dfpt_looppert: read the DDK wavefunctions from file: t54_MPI10o_DS3_1WF7
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -114.75106182472 -1.148E+02 2.182E-02 2.101E+02
|
|
ETOT 2 -119.17879660000 -4.428E+00 1.927E-03 3.993E-01
|
|
ETOT 3 -119.18321714730 -4.421E-03 1.554E-06 1.702E-02
|
|
ETOT 4 -119.18327880569 -6.166E-05 3.345E-08 1.623E-04
|
|
ETOT 5 -119.18327933558 -5.299E-07 1.630E-10 7.008E-07
|
|
ETOT 6 -119.18327934046 -4.881E-09 1.837E-12 2.994E-09
|
|
ETOT 7 -119.18327934050 -3.897E-11 1.899E-14 4.263E-11
|
|
ETOT 8 -119.18327934050 -5.400E-13 2.062E-16 5.416E-13
|
|
ETOT 9 -119.18327934050 -5.684E-14 9.701E-17 4.335E-16
|
|
|
|
At SCF step 9 max residual= 9.70E-17 < tolwfr= 1.00E-16 =>converged.
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF7
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF8
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.993E-18; max= 97.010E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.22272793E+02 eigvalue= 5.85769156E+00 local= -1.39769848E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -2.38366559E+02 Hartree= 1.65393339E+01 xc= -8.33502126E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.26183304E+01 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.19183279E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1191832793E+03 Ha. Also 2DEtotal= -0.324314196383E+04 eV
|
|
( non-var. 2DEtotal : -1.1918327932E+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: t54_MPI10o_DS3_1WF8
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -114.73134834018 -1.147E+02 7.541E-02 2.103E+02
|
|
ETOT 2 -119.17876095875 -4.447E+00 1.915E-03 3.975E-01
|
|
ETOT 3 -119.18321717208 -4.456E-03 1.769E-06 1.712E-02
|
|
ETOT 4 -119.18327882494 -6.165E-05 3.281E-08 1.682E-04
|
|
ETOT 5 -119.18327933325 -5.083E-07 1.532E-10 9.478E-07
|
|
ETOT 6 -119.18327933952 -6.276E-09 2.120E-12 2.890E-09
|
|
ETOT 7 -119.18327933956 -3.737E-11 1.913E-14 4.229E-11
|
|
ETOT 8 -119.18327933956 -5.826E-13 2.087E-16 4.755E-13
|
|
ETOT 9 -119.18327933956 0.000E+00 6.887E-17 4.857E-16
|
|
|
|
At SCF step 9 max residual= 6.89E-17 < tolwfr= 1.00E-16 =>converged.
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF7
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF8
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.938E-18; max= 68.873E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.22272793E+02 eigvalue= 5.85769156E+00 local= -1.39769848E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -2.38366559E+02 Hartree= 1.65393339E+01 xc= -8.33502126E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.26183303E+01 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.19183279E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1191832793E+03 Ha. Also 2DEtotal= -0.324314196380E+04 eV
|
|
( non-var. 2DEtotal : -1.1918327932E+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: t54_MPI10o_DS3_1WF9
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-16, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 -114.75106339188 -1.148E+02 2.182E-02 2.101E+02
|
|
ETOT 2 -119.17879656806 -4.428E+00 1.927E-03 3.993E-01
|
|
ETOT 3 -119.18321714578 -4.421E-03 1.554E-06 1.702E-02
|
|
ETOT 4 -119.18327880404 -6.166E-05 3.345E-08 1.623E-04
|
|
ETOT 5 -119.18327933392 -5.299E-07 1.630E-10 7.009E-07
|
|
ETOT 6 -119.18327933880 -4.882E-09 1.837E-12 2.994E-09
|
|
ETOT 7 -119.18327933884 -3.894E-11 1.899E-14 4.263E-11
|
|
ETOT 8 -119.18327933884 -5.826E-13 2.061E-16 5.412E-13
|
|
ETOT 9 -119.18327933884 2.842E-14 9.687E-17 4.343E-16
|
|
|
|
At SCF step 9 max residual= 9.69E-17 < tolwfr= 1.00E-16 =>converged.
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF7
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF8
|
|
-open ddk wf file :t54_MPI10o_DS3_1WF9
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.943E-18; max= 96.872E-18
|
|
|
|
Seven components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 2.22272793E+02 eigvalue= 5.85769156E+00 local= -1.39769848E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
dotwf= -2.38366559E+02 Hartree= 1.65393339E+01 xc= -8.33502126E+00
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 2.26183304E+01 enl1= 0.00000000E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.19183279E+02
|
|
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
|
|
2DEtotal= -0.1191832793E+03 Ha. Also 2DEtotal= -0.324314196378E+04 eV
|
|
( non-var. 2DEtotal : -1.1918327932E+02 Ha)
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 0.142681 0.000000
|
|
1 2 -0.000000 0.000000
|
|
1 3 -0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 0.142681 0.000000
|
|
2 3 0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 0.000000 0.000000
|
|
3 3 0.142681 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 9.877479E-01 3.356622E-16 6.901071E-17
|
|
1 2 1.136176E-16 9.877479E-01 -9.957124E-17
|
|
1 3 -3.911734E-16 -3.356622E-16 9.877479E-01
|
|
2 1 -9.877479E-01 -3.356622E-16 -6.901071E-17
|
|
2 2 -1.136176E-16 -9.877479E-01 9.957124E-17
|
|
2 3 3.911734E-16 3.356622E-16 -9.877479E-01
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 16.7866406602 0.0000000000
|
|
1 1 2 1 8.3933203301 0.0000000000
|
|
1 1 3 1 8.3933203301 0.0000000000
|
|
1 1 1 2 -16.7870064156 -0.0000000000
|
|
1 1 2 2 -8.3935032078 -0.0000000000
|
|
1 1 3 2 -8.3935032078 -0.0000000000
|
|
1 1 1 4 -12.1951061104 0.0000000000
|
|
1 1 2 4 -0.0000000000 0.0000000000
|
|
1 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 8.3933203301 0.0000000000
|
|
2 1 2 1 16.7866406602 0.0000000000
|
|
2 1 3 1 8.3933203301 0.0000000000
|
|
2 1 1 2 -8.3935032078 -0.0000000000
|
|
2 1 2 2 -16.7870064156 0.0000000000
|
|
2 1 3 2 -8.3935032078 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 2 4 -12.1951061104 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 8.3933203301 0.0000000000
|
|
3 1 2 1 8.3933203301 0.0000000000
|
|
3 1 3 1 16.7866406602 0.0000000000
|
|
3 1 1 2 -8.3935032078 -0.0000000000
|
|
3 1 2 2 -8.3935032078 0.0000000000
|
|
3 1 3 2 -16.7870064156 -0.0000000000
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 3 4 -12.1951061104 0.0000000000
|
|
|
|
1 2 1 1 -16.7870063803 0.0000000000
|
|
1 2 2 1 -8.3935031902 0.0000000000
|
|
1 2 3 1 -8.3935031902 0.0000000000
|
|
1 2 1 2 16.7866711826 0.0000000000
|
|
1 2 2 2 8.3933355913 0.0000000000
|
|
1 2 3 2 8.3933355913 0.0000000000
|
|
1 2 1 4 -37.1738833010 0.0000000000
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 -8.3935031902 0.0000000000
|
|
2 2 2 1 -16.7870063803 -0.0000000000
|
|
2 2 3 1 -8.3935031902 -0.0000000000
|
|
2 2 1 2 8.3933355913 0.0000000000
|
|
2 2 2 2 16.7866711826 0.0000000000
|
|
2 2 3 2 8.3933355913 0.0000000000
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 2 4 -37.1738833010 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 -8.3935031902 0.0000000000
|
|
3 2 2 1 -8.3935031902 -0.0000000000
|
|
3 2 3 1 -16.7870063803 0.0000000000
|
|
3 2 1 2 8.3933355913 0.0000000000
|
|
3 2 2 2 8.3933355913 0.0000000000
|
|
3 2 3 2 16.7866711826 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -37.1738833010 0.0000000000
|
|
|
|
1 4 1 1 -12.1951061021 0.0000000000
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 -0.0000000000 0.0000000000
|
|
1 4 1 2 -37.1738832585 0.0000000000
|
|
1 4 2 2 -0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
1 4 1 4 -119.1832793243 0.0000000000
|
|
1 4 2 4 39.7277597748 0.0000000000
|
|
1 4 3 4 39.7277597748 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 2 1 -12.1951061021 0.0000000000
|
|
2 4 3 1 -0.0000000000 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
2 4 2 2 -37.1738832585 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 39.7277597748 0.0000000000
|
|
2 4 2 4 -119.1832793243 0.0000000000
|
|
2 4 3 4 39.7277597748 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 3 1 -12.1951061021 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -37.1738832585 0.0000000000
|
|
3 4 1 4 39.7277597748 0.0000000000
|
|
3 4 2 4 39.7277597748 0.0000000000
|
|
3 4 3 4 -119.1832793243 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 0.2988075190 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
1 1 1 2 -0.2988075190 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 0.2988075190 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
2 1 1 2 -0.0000000000 0.0000000000
|
|
2 1 2 2 -0.2988075190 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 0.2988075190 0.0000000000
|
|
3 1 1 2 -0.0000000000 0.0000000000
|
|
3 1 2 2 0.0000000000 0.0000000000
|
|
3 1 3 2 -0.2988075190 0.0000000000
|
|
|
|
1 2 1 1 -0.2988075183 0.0000000000
|
|
1 2 2 1 -0.0000000000 0.0000000000
|
|
1 2 3 1 -0.0000000000 0.0000000000
|
|
1 2 1 2 0.2988075183 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 -0.2988075183 0.0000000000
|
|
2 2 3 1 0.0000000000 0.0000000000
|
|
2 2 1 2 0.0000000000 0.0000000000
|
|
2 2 2 2 0.2988075183 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 -0.2988075183 0.0000000000
|
|
3 2 1 2 -0.0000000000 0.0000000000
|
|
3 2 2 2 -0.0000000000 0.0000000000
|
|
3 2 3 2 0.2988075183 0.0000000000
|
|
|
|
Dielectric tensor, in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 4 5.7719768650 -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 5.7719768650 -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 5.7719768650 -0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from electric field response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 4 0.9877479311 0.0000000000
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
3 1 1 4 -0.0000000000 0.0000000000
|
|
1 2 1 4 -0.9877479311 0.0000000000
|
|
2 2 1 4 -0.0000000000 0.0000000000
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
2 1 2 4 0.9877479311 0.0000000000
|
|
3 1 2 4 -0.0000000000 0.0000000000
|
|
1 2 2 4 -0.0000000000 0.0000000000
|
|
2 2 2 4 -0.9877479311 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 4 -0.0000000000 0.0000000000
|
|
3 1 3 4 0.9877479311 0.0000000000
|
|
1 2 3 4 -0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
3 2 3 4 -0.9877479311 0.0000000000
|
|
|
|
Effective charges, in cartesian coordinates,
|
|
(from phonon response)
|
|
if specified in the inputs, charge neutrality has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 4 1 1 0.9877479284 0.0000000000
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
2 4 2 1 0.9877479284 0.0000000000
|
|
3 4 2 1 -0.0000000000 0.0000000000
|
|
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 3 1 -0.0000000000 0.0000000000
|
|
3 4 3 1 0.9877479284 0.0000000000
|
|
|
|
1 4 1 2 -0.9877479284 0.0000000000
|
|
2 4 1 2 -0.0000000000 0.0000000000
|
|
3 4 1 2 -0.0000000000 0.0000000000
|
|
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
2 4 2 2 -0.9877479284 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
3 4 3 2 -0.9877479284 0.0000000000
|
|
|
|
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.130493E-03 2.130493E-03
|
|
2.130493E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675892E+02 4.675892E+02
|
|
- 4.675892E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.130493E-03 2.130493E-03
|
|
2.155775E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675892E+02 4.675892E+02
|
|
- 4.731379E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 1.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.130493E-03 2.130493E-03
|
|
2.155775E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675892E+02 4.675892E+02
|
|
- 4.731379E+02
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.130493E-03 2.130493E-03
|
|
2.155775E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 4.675892E+02 4.675892E+02
|
|
- 4.731379E+02
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 10, 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: 15, }
|
|
cutoff_energies: {ecut: 1.0, 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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
|
|
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
|
|
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
|
|
Unit cell volume ucvol= 2.9775400E+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= 8 8 8
|
|
ecut(hartree)= 1.000 => boxcut(ratio)= 2.37101
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 1.405426 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_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 : 224.7200000
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF1
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_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 -0.1197141606 0.0000000000
|
|
ddk -18.0901940091 0.0000000000
|
|
dft 2.7542256274 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.0598570804 0.0000000000
|
|
ddk 9.0450969729 0.0000000000
|
|
dft -1.3771128036 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF11
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.0598570804 0.0000000000
|
|
ddk 9.0450969359 0.0000000000
|
|
dft -1.3771128108 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF4
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_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 -1.0103810531 0.0000000000
|
|
ddk 24.1278404498 0.0000000000
|
|
dft -2.5023934742 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.5051905273 0.0000000000
|
|
ddk -12.0639202514 0.0000000000
|
|
dft 1.2511967420 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF11
|
|
j2 : homogeneous electric field along direction 1
|
|
real part imaginary part
|
|
xc 0.5051905273 0.0000000000
|
|
ddk -12.0639202212 0.0000000000
|
|
dft 1.2511967334 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF10
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF10
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc -0.1197141606 0.0000000000
|
|
dft -63.9894511025 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc -1.0103810531 0.0000000000
|
|
dft 60.0091837478 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 1.6122003981 0.0000000000
|
|
ddk -7.5608559006 0.0000000000
|
|
dft 9.5050248573 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.5374001330 0.0000000000
|
|
ddk 2.5202852904 0.0000000000
|
|
dft -3.1683416781 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF11
|
|
j2 : displacement of atom 1 along direction 1
|
|
real part imaginary part
|
|
xc 0.0598570804 0.0000000000
|
|
dft 31.9947253013 0.0000000000
|
|
|
|
j2 : displacement of atom 2 along direction 1
|
|
real part imaginary part
|
|
xc 0.5051905273 0.0000000000
|
|
dft -30.0045916223 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 -0.5374001330 0.0000000000
|
|
ddk 2.5202854197 0.0000000000
|
|
dft -3.1683416141 0.0000000000
|
|
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc -0.5374001334 0.0000000000
|
|
ddk 2.5202854730 0.0000000000
|
|
dft -3.1683416172 0.0000000000
|
|
|
|
-inwffil : will read wavefunctions from disk file t54_MPI10o_DS4_1WF12
|
|
j2 : homogeneous electric field along direction 2
|
|
real part imaginary part
|
|
xc 0.5374001333 0.0000000000
|
|
ddk -2.5202854483 0.0000000000
|
|
dft 3.1683416438 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 -15.4556825423 0.0000000000
|
|
1 1 1 4 2 4 7.7278412055 0.0000000000
|
|
1 1 1 4 3 4 7.7278412055 0.0000000000
|
|
1 1 2 4 1 4 7.7278412497 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 7.7278412497 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 7.7278412497 0.0000000000
|
|
2 1 1 4 3 4 0.0000000000 0.0000000000
|
|
2 1 2 4 1 4 7.7278412055 0.0000000000
|
|
2 1 2 4 2 4 -15.4556825423 0.0000000000
|
|
2 1 2 4 3 4 7.7278413811 0.0000000000
|
|
2 1 3 4 1 4 0.0000000000 0.0000000000
|
|
2 1 3 4 2 4 7.7278412485 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 7.7278412485 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 7.7278412497 0.0000000000
|
|
3 1 3 4 1 4 7.7278413811 0.0000000000
|
|
3 1 3 4 2 4 7.7278412055 0.0000000000
|
|
3 1 3 4 3 4 -15.4556825423 0.0000000000
|
|
1 2 1 4 1 4 20.6150659224 0.0000000000
|
|
1 2 1 4 2 4 -10.3075329604 0.0000000000
|
|
1 2 1 4 3 4 -10.3075329604 0.0000000000
|
|
1 2 2 4 1 4 -10.3075329820 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 -10.3075329820 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 -10.3075329820 0.0000000000
|
|
2 2 1 4 3 4 0.0000000000 0.0000000000
|
|
2 2 2 4 1 4 -10.3075329604 0.0000000000
|
|
2 2 2 4 2 4 20.6150659224 0.0000000000
|
|
2 2 2 4 3 4 -10.3075329836 0.0000000000
|
|
2 2 3 4 1 4 0.0000000000 0.0000000000
|
|
2 2 3 4 2 4 -10.3075329187 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 -10.3075329187 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 -10.3075329820 0.0000000000
|
|
3 2 3 4 1 4 -10.3075329836 0.0000000000
|
|
3 2 3 4 2 4 -10.3075329604 0.0000000000
|
|
3 2 3 4 3 4 20.6150659224 0.0000000000
|
|
1 4 1 1 1 4 -64.1091652631 0.0000000000
|
|
1 4 1 1 2 4 32.0545823817 0.0000000000
|
|
1 4 1 1 3 4 32.0545823817 0.0000000000
|
|
1 4 2 1 1 4 0.0000000000 0.0000000000
|
|
1 4 2 1 2 4 32.0545823817 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 32.0545823817 0.0000000000
|
|
1 4 1 2 1 4 58.9988026947 0.0000000000
|
|
1 4 1 2 2 4 -29.4994010950 0.0000000000
|
|
1 4 1 2 3 4 -29.4994010950 0.0000000000
|
|
1 4 2 2 1 4 0.0000000000 0.0000000000
|
|
1 4 2 2 2 4 -29.4994010950 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 -29.4994010950 0.0000000000
|
|
1 4 1 4 1 1 -15.4556825423 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 20.6150659224 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 3.5563693548 0.0000000000
|
|
1 4 1 4 2 4 -1.1854563274 0.0000000000
|
|
1 4 1 4 3 4 -1.1854563274 0.0000000000
|
|
1 4 2 4 1 1 7.7278412497 0.0000000000
|
|
1 4 2 4 2 1 7.7278412055 0.0000000000
|
|
1 4 2 4 3 1 0.0000000000 0.0000000000
|
|
1 4 2 4 1 2 -10.3075329820 0.0000000000
|
|
1 4 2 4 2 2 -10.3075329604 0.0000000000
|
|
1 4 2 4 3 2 0.0000000000 0.0000000000
|
|
1 4 2 4 1 4 -1.1854565207 0.0000000000
|
|
1 4 2 4 2 4 -1.1854562776 0.0000000000
|
|
1 4 2 4 3 4 1.1854563287 0.0000000000
|
|
1 4 3 4 1 1 7.7278412497 0.0000000000
|
|
1 4 3 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 4 3 1 7.7278412055 0.0000000000
|
|
1 4 3 4 1 2 -10.3075329820 0.0000000000
|
|
1 4 3 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 4 3 2 -10.3075329604 0.0000000000
|
|
1 4 3 4 1 4 -1.1854565207 0.0000000000
|
|
1 4 3 4 2 4 1.1854563287 0.0000000000
|
|
1 4 3 4 3 4 -1.1854562776 0.0000000000
|
|
2 4 1 1 1 4 32.0545823817 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 32.0545823817 0.0000000000
|
|
2 4 2 1 2 4 -64.1091652631 0.0000000000
|
|
2 4 2 1 3 4 32.0545828814 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 32.0545823817 0.0000000000
|
|
2 4 1 2 1 4 -29.4994010950 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 -29.4994010950 0.0000000000
|
|
2 4 2 2 2 4 58.9988026947 0.0000000000
|
|
2 4 2 2 3 4 -29.4994015997 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 -29.4994010950 0.0000000000
|
|
2 4 1 4 1 1 7.7278412055 0.0000000000
|
|
2 4 1 4 2 1 7.7278412497 0.0000000000
|
|
2 4 1 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 4 1 2 -10.3075329604 0.0000000000
|
|
2 4 1 4 2 2 -10.3075329820 0.0000000000
|
|
2 4 1 4 3 2 0.0000000000 0.0000000000
|
|
2 4 1 4 1 4 -1.1854563274 0.0000000000
|
|
2 4 1 4 2 4 -1.1854565207 0.0000000000
|
|
2 4 1 4 3 4 1.1854564695 0.0000000000
|
|
2 4 2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 2 4 2 1 -15.4556825423 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 20.6150659224 0.0000000000
|
|
2 4 2 4 3 2 0.0000000000 0.0000000000
|
|
2 4 2 4 1 4 -1.1854562776 0.0000000000
|
|
2 4 2 4 2 4 3.5563693548 0.0000000000
|
|
2 4 2 4 3 4 -1.1854567000 0.0000000000
|
|
2 4 3 4 1 1 0.0000000000 0.0000000000
|
|
2 4 3 4 2 1 7.7278412485 0.0000000000
|
|
2 4 3 4 3 1 7.7278412055 0.0000000000
|
|
2 4 3 4 1 2 0.0000000000 0.0000000000
|
|
2 4 3 4 2 2 -10.3075329187 0.0000000000
|
|
2 4 3 4 3 2 -10.3075329604 0.0000000000
|
|
2 4 3 4 1 4 1.1854562763 0.0000000000
|
|
2 4 3 4 2 4 -1.1854563135 0.0000000000
|
|
2 4 3 4 3 4 -1.1854562391 0.0000000000
|
|
3 4 1 1 1 4 32.0545823817 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 32.0545828814 0.0000000000
|
|
3 4 2 1 3 4 0.0000000000 0.0000000000
|
|
3 4 3 1 1 4 32.0545828814 0.0000000000
|
|
3 4 3 1 2 4 32.0545823817 0.0000000000
|
|
3 4 3 1 3 4 -64.1091652631 0.0000000000
|
|
3 4 1 2 1 4 -29.4994010950 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 -29.4994015997 0.0000000000
|
|
3 4 2 2 3 4 0.0000000000 0.0000000000
|
|
3 4 3 2 1 4 -29.4994015997 0.0000000000
|
|
3 4 3 2 2 4 -29.4994010950 0.0000000000
|
|
3 4 3 2 3 4 58.9988026947 0.0000000000
|
|
3 4 1 4 1 1 7.7278412055 0.0000000000
|
|
3 4 1 4 2 1 0.0000000000 0.0000000000
|
|
3 4 1 4 3 1 7.7278412485 0.0000000000
|
|
3 4 1 4 1 2 -10.3075329604 0.0000000000
|
|
3 4 1 4 2 2 0.0000000000 0.0000000000
|
|
3 4 1 4 3 2 -10.3075329187 0.0000000000
|
|
3 4 1 4 1 4 -1.1854563274 0.0000000000
|
|
3 4 1 4 2 4 1.1854564695 0.0000000000
|
|
3 4 1 4 3 4 -1.1854565207 0.0000000000
|
|
3 4 2 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 4 2 1 7.7278413811 0.0000000000
|
|
3 4 2 4 3 1 7.7278412497 0.0000000000
|
|
3 4 2 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 4 2 2 -10.3075329836 0.0000000000
|
|
3 4 2 4 3 2 -10.3075329820 0.0000000000
|
|
3 4 2 4 1 4 1.1854563287 0.0000000000
|
|
3 4 2 4 2 4 -1.1854567000 0.0000000000
|
|
3 4 2 4 3 4 -1.1854560571 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 -15.4556825423 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 20.6150659224 0.0000000000
|
|
3 4 3 4 1 4 -1.1854562776 0.0000000000
|
|
3 4 3 4 2 4 -1.1854562915 0.0000000000
|
|
3 4 3 4 3 4 3.5563685378 0.0000000000
|
|
|
|
|
|
Non-linear optical susceptibility tensor d (pm/V)
|
|
in cartesian coordinates
|
|
i1dir i2dir i3dir d
|
|
1 1 1 0.000000030
|
|
1 1 2 0.000000030
|
|
1 1 3 -0.000000002
|
|
1 2 1 0.000000030
|
|
1 2 2 0.000000031
|
|
1 2 3 0.350370551
|
|
1 3 1 -0.000000002
|
|
1 3 2 0.350370551
|
|
1 3 3 -0.000000001
|
|
2 1 1 0.000000030
|
|
2 1 2 0.000000031
|
|
2 1 3 0.350370551
|
|
2 2 1 0.000000031
|
|
2 2 2 0.000000026
|
|
2 2 3 -0.000000026
|
|
2 3 1 0.350370551
|
|
2 3 2 -0.000000026
|
|
2 3 3 0.000000001
|
|
3 1 1 -0.000000002
|
|
3 1 2 0.350370551
|
|
3 1 3 -0.000000001
|
|
3 2 1 0.350370551
|
|
3 2 2 -0.000000026
|
|
3 2 3 0.000000001
|
|
3 3 1 -0.000000001
|
|
3 3 2 0.000000001
|
|
3 3 3 -0.000000034
|
|
|
|
|
|
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 -0.085685232
|
|
-0.000000000 -0.085685232 -0.000000000
|
|
1 2 0.000000001 0.000000000 -0.085685231
|
|
0.000000000 0.000000000 0.000000000
|
|
-0.085685231 0.000000000 -0.000000000
|
|
1 3 -0.000000001 -0.085685231 0.000000000
|
|
-0.085685231 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000001
|
|
|
|
2 1 -0.000000000 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.090381936
|
|
0.000000000 0.090381936 -0.000000000
|
|
2 2 -0.000000000 -0.000000000 0.090381935
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
0.090381935 -0.000000000 -0.000000000
|
|
2 3 0.000000000 0.090381935 -0.000000000
|
|
0.090381935 -0.000000000 -0.000000000
|
|
-0.000000000 -0.000000000 -0.000000000
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97200000E+01 7.49216000E+01
|
|
diemac1 1.00000000E+06
|
|
diemac2 1.00000000E+06
|
|
diemac3 1.00000000E+06
|
|
diemac4 1.00000000E+00
|
|
diemac5 1.00000000E+06
|
|
diemix1 1.00000000E+00
|
|
diemix2 1.00000000E+00
|
|
diemix3 1.00000000E+00
|
|
diemix4 7.00000000E-01
|
|
diemix5 1.00000000E+00
|
|
d3e_pert1_elfd1 0
|
|
d3e_pert1_elfd2 0
|
|
d3e_pert1_elfd3 0
|
|
d3e_pert1_elfd4 0
|
|
d3e_pert1_elfd5 1
|
|
d3e_pert1_phon1 0
|
|
d3e_pert1_phon2 0
|
|
d3e_pert1_phon3 0
|
|
d3e_pert1_phon4 0
|
|
d3e_pert1_phon5 1
|
|
d3e_pert2_elfd1 0
|
|
d3e_pert2_elfd2 0
|
|
d3e_pert2_elfd3 0
|
|
d3e_pert2_elfd4 0
|
|
d3e_pert2_elfd5 1
|
|
d3e_pert3_elfd1 0
|
|
d3e_pert3_elfd2 0
|
|
d3e_pert3_elfd3 0
|
|
d3e_pert3_elfd4 0
|
|
d3e_pert3_elfd5 1
|
|
ecut 1.00000000E+00 Hartree
|
|
etotal1 -8.0206403504E+00
|
|
etotal3 -1.0008770075E+01
|
|
etotal4 -1.1918327934E+02
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getddk1 0
|
|
getddk2 0
|
|
getddk3 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 -3
|
|
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 2.12000000E+01
|
|
P mkmem1 1
|
|
P mkmem2 2
|
|
P mkmem3 2
|
|
P mkmem4 2
|
|
P mkmem5 2
|
|
P mkqmem1 1
|
|
P mkqmem2 2
|
|
P mkqmem3 2
|
|
P mkqmem4 2
|
|
P mkqmem5 2
|
|
P mk1mem1 1
|
|
P mk1mem2 2
|
|
P mk1mem3 2
|
|
P mk1mem4 2
|
|
P mk1mem5 2
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
ndtset 5
|
|
ngfft 8 8 8
|
|
nkpt1 2
|
|
nkpt2 16
|
|
nkpt3 16
|
|
nkpt4 16
|
|
nkpt5 16
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 0
|
|
nstep 40
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 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 1.1484320795E-03 1.1484320795E-03 1.1484320795E-03
|
|
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 1 0 -1 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
|
|
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
|
|
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
|
|
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
|
|
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
timopt 2
|
|
tolwfr1 1.00000000E-22
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 1.00000000E-16
|
|
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
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 24.3 0.40 0.007
|
|
- Total wall clock time (s,m,h): 25.1 0.42 0.007
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0
|
|
-
|
|
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 2.0, wall_time = 2.6
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- get_dtsets_pspheads 0.605 2.5 0.605 2.4 1 -1.00 1.00 1.00
|
|
- abinit(chkinp,chkvars) 0.283 1.2 0.283 1.1 1 -1.00 1.00 1.00
|
|
- others (158) 0.625 2.6 0.845 3.4 -1 -1.00 0.74 0.74
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 1.513 6.2 1.733 6.9 0.87 0.87
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 24.3, wall_time = 25.1
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- get_dtsets_pspheads 7.133 29.4 7.134 28.4 10 -1.00 1.00 1.00
|
|
- abinit(chkinp,chkvars) 2.477 10.2 2.477 9.9 10 -1.00 1.00 1.00
|
|
- wfsinp(excl. calls) 1.767 7.3 1.787 7.1 120 -1.00 0.99 0.99
|
|
- pspini 0.906 3.7 0.906 3.6 50 -1.00 1.00 1.00
|
|
- dfpt_vtorho:MPI 0.672 2.8 0.670 2.7 640 -1.00 1.00 1.00
|
|
- vtorho(MPI) 0.641 2.6 0.642 2.6 120 -1.00 1.00 1.00
|
|
- fourwf%(pot) 0.507 2.1 0.689 2.7 19721 -1.00 0.74 0.74
|
|
- mkrho/= 0.454 1.9 0.536 2.1 40 -1.00 0.85 0.85
|
|
- abinit(outvars) 0.362 1.5 0.362 1.4 10 -1.00 1.00 1.00
|
|
- ewald 0.243 1.0 0.243 1.0 20 -1.00 1.00 1.00
|
|
- newkpt(excl. rwwf ) 0.180 0.7 0.180 0.7 -10 -1.00 1.00 1.00
|
|
- others (149) 1.200 4.9 1.437 5.7 -1 -1.00 0.83 0.83
|
|
-<END_TIMER>
|
|
|
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- subtotal 16.543 68.2 17.063 67.9 0.97 0.97
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
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The users of ABINIT have little formal obligations with respect to the ABINIT group
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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However, it is common practice in the scientific literature,
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to acknowledge the efforts of people that have made the research possible.
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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corresponding to implementations inside of ABINIT that you have used in the present run.
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Note also that it will be of great value to readers of publications presenting these results,
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to read papers enabling them to understand the theoretical formalism and details
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of the ABINIT implementation.
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
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-
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- [1] Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors
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- from first principles density functional theory.
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- M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).
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- Comment: to be cited for non-linear response calculations, with optdriver=5.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005
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-
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- [2] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth generic paper describing the ABINIT project.
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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/ABINIT20.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [3] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
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- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
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-
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- [4] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
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- interatomic force constants from density-functional perturbation theory,
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- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
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- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
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-
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- [5] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
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- G.Brunin, D.Caliste, M.Cote,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.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/#romero2020
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-
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- [6] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.6
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 20 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 25.1 wall= 25.9
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