mirror of https://github.com/abinit/abinit.git
1012 lines
55 KiB
Plaintext
1012 lines
55 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 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t94/t94.abi
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- output file -> t94.abo
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- root for input files -> t94i
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- root for output files -> t94o
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DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive 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 = 18 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 4
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mpw = 296 nfft = 5832 nkpt = 4
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================================================================================
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P This job should need less than 3.271 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.147 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
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xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 64
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- mkqmem = 64 mk1mem = 64 mpw = 296
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nfft = 5832 nkpt = 64
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================================================================================
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P This job should need less than 10.347 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.315 Mbytes ; DEN or POT disk file : 0.046 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 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
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amu 5.86900000E+01
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asr 0
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chneut 0
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ecut 2.00000000E+01 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getwfk1 0
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getwfk2 1
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jdtset 1 2
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kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
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3.75000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 1.25000000E-01 1.25000000E-01
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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1.25000000E-01 3.75000000E-01 1.25000000E-01
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3.75000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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1.25000000E-01 -3.75000000E-01 1.25000000E-01
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3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 3.75000000E-01
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3.75000000E-01 1.25000000E-01 3.75000000E-01
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-3.75000000E-01 1.25000000E-01 3.75000000E-01
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-1.25000000E-01 1.25000000E-01 3.75000000E-01
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1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 3.75000000E-01 3.75000000E-01
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-3.75000000E-01 3.75000000E-01 3.75000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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1.25000000E-01 -1.25000000E-01 3.75000000E-01
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3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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1.25000000E-01 1.25000000E-01 -3.75000000E-01
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3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 1.25000000E-01 -3.75000000E-01
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1.25000000E-01 3.75000000E-01 -3.75000000E-01
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3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
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-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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1.25000000E-01 1.25000000E-01 -1.25000000E-01
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3.75000000E-01 1.25000000E-01 -1.25000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 1.63600000E+01
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P mkmem1 4
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P mkmem2 64
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P mkqmem1 4
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P mkqmem2 64
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P mk1mem1 4
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P mk1mem2 64
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natom 1
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nband1 8
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nband2 8
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nbdbuf1 0
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nbdbuf2 2
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ndtset 2
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ngfft 18 18 18
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nkpt1 4
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nkpt2 64
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nqpt1 0
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nqpt2 1
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nstep1 25
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nstep2 18
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
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0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
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occopt 7
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optdriver1 0
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optdriver2 1
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prtpot1 0
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prtpot2 1
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
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rfdir1 1 1 1
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rfdir2 1 0 0
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rfphon1 0
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rfphon2 1
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 221
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tolvrs1 1.00000000E-22
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tolvrs2 1.00000000E-11
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tsmear 4.00000000E-02 Hartree
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typat 1
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wtk1 0.12500 0.37500 0.37500 0.12500
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wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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znucl 28.00000
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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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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 296, }
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cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-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: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
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R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
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R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
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Unit cell volume ucvol= 6.8417929E+01 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
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ecut(hartree)= 20.000 => boxcut(ratio)= 2.18610
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
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- Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
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- 28.00000 10.00000 940714 znucl, zion, pspdat
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1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 55.54189636
|
|
--- l ekb(1:nproj) -->
|
|
1 0.797683
|
|
2 -7.688688
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.55418964E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 291.500 291.463
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-22, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -40.237459799962 -4.024E+01 1.202E-01 1.679E+03
|
|
ETOT 2 -40.639191426996 -4.017E-01 1.783E-03 9.390E+02
|
|
ETOT 3 -41.600077129495 -9.609E-01 3.472E-02 4.614E+01
|
|
ETOT 4 -41.608942223935 -8.865E-03 1.158E-02 3.962E+01
|
|
ETOT 5 -41.637107441535 -2.817E-02 4.581E-04 6.853E+00
|
|
ETOT 6 -41.643123620366 -6.016E-03 1.256E-04 8.731E-01
|
|
ETOT 7 -41.643875587198 -7.520E-04 8.271E-05 1.303E-01
|
|
ETOT 8 -41.644006502809 -1.309E-04 4.052E-05 6.382E-04
|
|
ETOT 9 -41.644007149601 -6.468E-07 2.679E-05 1.034E-06
|
|
ETOT 10 -41.644007150222 -6.206E-10 1.333E-05 7.974E-08
|
|
ETOT 11 -41.644007150304 -8.251E-11 8.678E-06 2.430E-10
|
|
ETOT 12 -41.644007150305 -5.542E-13 4.185E-06 7.423E-15
|
|
ETOT 13 -41.644007150305 2.700E-13 2.672E-06 1.343E-16
|
|
ETOT 14 -41.644007150305 4.263E-14 1.291E-06 1.252E-18
|
|
ETOT 15 -41.644007150305 -9.948E-14 8.099E-07 1.304E-21
|
|
ETOT 16 -41.644007150305 -2.132E-14 3.965E-07 1.206E-25
|
|
|
|
At SCF step 16 vres2 = 1.21E-25 < tolvrs= 1.00E-22 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0900000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 4.0900000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 4.0900000, ]
|
|
lattice_lengths: [ 4.09000, 4.09000, 4.09000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 6.8417929E+01
|
|
convergence: {deltae: -2.132E-14, res2: 1.206E-25, residm: 3.965E-07, diffor: null, }
|
|
etotal : -4.16440072E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.03190871E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.60815719E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.60815719E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.60815719E-02, ]
|
|
pressure_GPa: -7.6735E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -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 8.56117334
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.410E-09; max= 39.655E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 4.090000000000 4.090000000000 4.090000000000 bohr
|
|
= 2.164334783133 2.164334783133 2.164334783133 angstroms
|
|
prteigrs : about to open file t94o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.20319 Average Vxc (hartree)= -0.54256
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 8, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-0.51090 -0.34324 -0.34324 -0.22277 -0.21748 -0.21748 0.49271 0.49272
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 1.51116 1.38663 1.38663 0.00000 0.00000
|
|
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 : 3.79670062961055E+01
|
|
hartree : 6.06681114427445E+00
|
|
xc : -1.52585715669502E+01
|
|
Ewald energy : -3.46857882577089E+01
|
|
psp_core : 8.11803238881474E+00
|
|
local_psp : -4.88549264871763E+00
|
|
non_local_psp : -3.89314166777095E+01
|
|
internal : -4.16094193218916E+01
|
|
'-kT*entropy' : -3.45878284131103E-02
|
|
total_energy : -4.16440071503047E+01
|
|
total_energy_eV : -1.13319106403552E+03
|
|
band_energy : -3.02108608665236E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.60815719E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.60815719E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.60815719E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.6735E+02 GPa]
|
|
- sigma(1 1)= 7.67346208E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.67346208E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.67346208E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 296, }
|
|
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
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: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
|
|
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
|
|
R(3)= 0.0000000 0.0000000 4.0900000 G(3)= 0.0000000 0.0000000 0.2444988
|
|
Unit cell volume ucvol= 6.8417929E+01 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.06465
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 12 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 1.000000E+01 and 1.000000E+01.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 18, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-11, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 4660.6589055334 -2.039E+03 1.397E+01 9.476E+06
|
|
ETOT 2 2250.3047189909 -2.410E+03 2.117E+00 4.099E+06
|
|
ETOT 3 8.0611871319741 -2.242E+03 4.564E-01 1.162E+04
|
|
ETOT 4 1.9106148690624 -6.151E+00 2.377E-03 3.643E+00
|
|
ETOT 5 1.9087520508527 -1.863E-03 4.025E-06 1.257E-02
|
|
ETOT 6 1.9087439011399 -8.150E-06 1.657E-08 3.725E-05
|
|
ETOT 7 1.9087438816221 -1.952E-08 6.875E-11 1.605E-07
|
|
ETOT 8 1.9087438815384 -8.367E-11 3.773E-13 1.023E-08
|
|
ETOT 9 1.9087438816021 6.276E-11 4.151E-15 8.679E-08
|
|
ETOT 10 1.9087438815585 -4.366E-11 6.819E-16 3.481E-08
|
|
ETOT 11 1.9087438815566 -9.095E-13 4.740E-16 8.853E-13
|
|
|
|
At SCF step 11 vres2 = 8.85E-13 < tolvrs= 1.00E-11 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.026E-18; max= 47.403E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.93976141E+03 eigvalue= 2.36609604E+02 local= -3.16777886E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.65729978E+02 Hartree= 5.61019897E+02 xc= -7.08711993E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.11854885E+01 enl0= 5.19764058E+01 enl1= -1.25302777E+04
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.69800382E+03
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 8.08533845E+01 fr.nonlo= 6.24929462E+03 Ewald= 3.39272206E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.00167933E+02 frxc 2 = 1.30660278E+02
|
|
Resulting in :
|
|
2DEtotal= 0.1908743882E+01 Ha. Also 2DEtotal= 0.519395624515E+02 eV
|
|
(2DErelax= -6.6980038165E+03 Ha. 2DEnonrelax= 6.6999125604E+03 Ha)
|
|
( non-var. 2DEtotal : 1.9087442889E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.9087442889 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 -0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 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 0.1141040697 0.0000000000
|
|
1 1 2 1 -0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 -0.0000000000 -0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 1.032734E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 2.266589E+02
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 4.0900000000E+00 4.0900000000E+00 4.0900000000E+00 Bohr
|
|
amu 5.86900000E+01
|
|
asr 0
|
|
chneut 0
|
|
ecut 2.00000000E+01 Hartree
|
|
etotal1 -4.1644007150E+01
|
|
etotal2 1.9087438816E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
jdtset 1 2
|
|
kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kpt2 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
1.25000000E-01 1.25000000E-01 -1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 -1.25000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 1.63600000E+01
|
|
P mkmem1 4
|
|
P mkmem2 64
|
|
P mkqmem1 4
|
|
P mkqmem2 64
|
|
P mk1mem1 4
|
|
P mk1mem2 64
|
|
natom 1
|
|
nband1 8
|
|
nband2 8
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
nkpt1 4
|
|
nkpt2 64
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nstep1 25
|
|
nstep2 18
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
occ2 2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999998 1.999998 1.403371 1.403371 0.000000
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999934 1.971610 1.968107 1.604543 0.001178
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
2.000000 1.999999 1.999999 1.511161 1.386632 1.386632
|
|
0.000000 0.000000
|
|
2.000000 1.999995 1.999964 1.988044 1.534263 1.235309
|
|
0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
optdriver1 0
|
|
optdriver2 1
|
|
prtpot1 0
|
|
prtpot2 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
rfdir1 1 1 1
|
|
rfdir2 1 0 0
|
|
rfphon1 0
|
|
rfphon2 1
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
strten1 2.6081571871E-02 2.6081571871E-02 2.6081571871E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolvrs1 1.00000000E-22
|
|
tolvrs2 1.00000000E-11
|
|
tsmear 4.00000000E-02 Hartree
|
|
typat 1
|
|
wtk1 0.12500 0.37500 0.37500 0.12500
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
znucl 28.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.4 wall= 1.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.4 wall= 1.5
|