mirror of https://github.com/abinit/abinit.git
707 lines
39 KiB
Plaintext
707 lines
39 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 19h04 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph4isotc_1-teph4isotc_2-teph4isotc_3-teph4isotc_4-teph4isotc_5-teph4isotc_6-teph4isotc_7/teph4isotc_6.abi
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- output file -> teph4isotc_6.abo
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- root for input files -> teph4isotc_6i
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- root for output files -> teph4isotc_6o
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Symmetries : space group P6/m m m (#191); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 4 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 370
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mpw = 2214 nfft = 7776 nkpt = 370
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================================================================================
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P This job should need less than 114.521 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 100.000 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
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amu 2.43050000E+01 1.08110000E+01
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boxcutmin 1.10000000E+00
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ddb_ngqpt 4 4 4
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dipdip 0
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ecut 3.80000000E+01 Hartree
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eph_ngqpt_fine 6 6 6
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eph_task 11
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- fftalg 512
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istwfk 2 0 0 0 0 0 0 0 0 3
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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outvar_i_n : Printing only first 50 k-points.
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ixc -1012
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.55555556E-02 0.00000000E+00 0.00000000E+00
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1.11111111E-01 0.00000000E+00 0.00000000E+00
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1.66666667E-01 0.00000000E+00 0.00000000E+00
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2.22222222E-01 0.00000000E+00 0.00000000E+00
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2.77777778E-01 0.00000000E+00 0.00000000E+00
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3.33333333E-01 0.00000000E+00 0.00000000E+00
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3.88888889E-01 0.00000000E+00 0.00000000E+00
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4.44444444E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.55555556E-02 5.55555556E-02 0.00000000E+00
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1.11111111E-01 5.55555556E-02 0.00000000E+00
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1.66666667E-01 5.55555556E-02 0.00000000E+00
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2.22222222E-01 5.55555556E-02 0.00000000E+00
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2.77777778E-01 5.55555556E-02 0.00000000E+00
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3.33333333E-01 5.55555556E-02 0.00000000E+00
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3.88888889E-01 5.55555556E-02 0.00000000E+00
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4.44444444E-01 5.55555556E-02 0.00000000E+00
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1.11111111E-01 1.11111111E-01 0.00000000E+00
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1.66666667E-01 1.11111111E-01 0.00000000E+00
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2.22222222E-01 1.11111111E-01 0.00000000E+00
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2.77777778E-01 1.11111111E-01 0.00000000E+00
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3.33333333E-01 1.11111111E-01 0.00000000E+00
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3.88888889E-01 1.11111111E-01 0.00000000E+00
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4.44444444E-01 1.11111111E-01 0.00000000E+00
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1.66666667E-01 1.66666667E-01 0.00000000E+00
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2.22222222E-01 1.66666667E-01 0.00000000E+00
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2.77777778E-01 1.66666667E-01 0.00000000E+00
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3.33333333E-01 1.66666667E-01 0.00000000E+00
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3.88888889E-01 1.66666667E-01 0.00000000E+00
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2.22222222E-01 2.22222222E-01 0.00000000E+00
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2.77777778E-01 2.22222222E-01 0.00000000E+00
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3.33333333E-01 2.22222222E-01 0.00000000E+00
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3.88888889E-01 2.22222222E-01 0.00000000E+00
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2.77777778E-01 2.77777778E-01 0.00000000E+00
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3.33333333E-01 2.77777778E-01 0.00000000E+00
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3.33333333E-01 3.33333333E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 5.55555556E-02
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5.55555556E-02 0.00000000E+00 5.55555556E-02
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1.11111111E-01 0.00000000E+00 5.55555556E-02
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1.66666667E-01 0.00000000E+00 5.55555556E-02
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2.22222222E-01 0.00000000E+00 5.55555556E-02
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2.77777778E-01 0.00000000E+00 5.55555556E-02
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3.33333333E-01 0.00000000E+00 5.55555556E-02
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3.88888889E-01 0.00000000E+00 5.55555556E-02
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4.44444444E-01 0.00000000E+00 5.55555556E-02
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5.00000000E-01 0.00000000E+00 5.55555556E-02
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5.55555556E-02 5.55555556E-02 5.55555556E-02
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1.11111111E-01 5.55555556E-02 5.55555556E-02
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1.66666667E-01 5.55555556E-02 5.55555556E-02
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt 18 0 0 0 18 0 0 0 18
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kptrlen 1.04970507E+02
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mixprec 1
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P mkmem 370
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natom 3
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nband 8
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ngfft 18 18 24
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nkpt 370
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nsym 24
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 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 4
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optdriver 7
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prtphbands 0
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prtphdos 0
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rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
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-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
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spgroup 191
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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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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
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-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
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-1 -1 0 0 1 0 0 0 1 1 1 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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-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
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1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
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0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
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1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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tsmear 2.00000000E-02 Hartree
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typat 1 2 2
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wtk 0.00017 0.00103 0.00103 0.00103 0.00103 0.00103
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0.00103 0.00103 0.00103 0.00051 0.00103 0.00206
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0.00206 0.00206 0.00206 0.00206 0.00206 0.00206
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0.00103 0.00206 0.00206 0.00206 0.00206 0.00206
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0.00103 0.00103 0.00206 0.00206 0.00206 0.00206
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0.00103 0.00206 0.00206 0.00103 0.00103 0.00206
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0.00034 0.00034 0.00206 0.00206 0.00206 0.00206
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0.00206 0.00206 0.00206 0.00206 0.00103 0.00206
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0.00412 0.00412
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outvars : Printing only first 50 k-points.
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
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8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
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1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
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6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
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znucl 12.00000 5.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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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: 3, nkpt: 370, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2214, }
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cutoff_energies: {ecut: 38.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
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meta: {optdriver: 7, eph_task: 11, }
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...
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mkfilename: getwfk from: teph4isotc_4o_DS1_WFK
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mkfilename: getddb from: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
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mkfilename: getdvdb from: teph4isotc_1_DVDB
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- Reading GS states from WFK file: teph4isotc_4o_DS1_WFK
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- Reading DDB from file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
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- Reading DVDB from file: teph4isotc_1_DVDB
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000
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R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000
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R(3)= 0.0000000 0.0000000 6.6575051 G(3)= 0.0000000 0.0000000 0.1502064
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Unit cell volume ucvol= 1.9607929E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Mg
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2) 0.3333333 0.6666667 0.5000000 B
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3) 0.6666667 0.3333333 0.5000000 B
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DDB file with 12 blocks has been read.
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- Cannot find dielectric tensor and Born effective charges in DDB file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
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Values initialized with zeros.
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- Cannot find quadrupole tensor in DDB file: MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB
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Values initialized with zeros.
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Homogeneous q point set in the B.Z.
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Grid q points : 64
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
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3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
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6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
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7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
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8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
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9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
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11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
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13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
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14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
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15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
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16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
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18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
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19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
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20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
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21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
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22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
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23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
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24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
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25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
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26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
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27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
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28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
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29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
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30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
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31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
|
|
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
|
|
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
|
|
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
|
|
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
|
|
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
|
|
The interatomic forces have been obtained
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
|
|
- Mg ONCVPSP-3.3.0 r_core= 2.31813 2.10714
|
|
- 12.00000 2.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
3.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= -8.82287245
|
|
--- l ekb(1:nproj) -->
|
|
0 6.239305 0.688626
|
|
1 4.197993 0.757155
|
|
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/Psdj_nc_sr_04_pw_std_psp8/B.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.psp8
|
|
- B ONCVPSP-3.3.0 r_core= 1.20849 1.20849
|
|
- 5.00000 3.00000 171101 znucl, zion, pspdat
|
|
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 2.90000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 3.19369224
|
|
--- l ekb(1:nproj) -->
|
|
0 8.437831 1.245441
|
|
1 -3.670611 -0.766497
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-1.94839037E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== Gstore parameters ===
|
|
kzone: ibz
|
|
kfilter: fs_tetra
|
|
nkibz: 370
|
|
nkbz: 5832
|
|
glob_nk_spin: [173]
|
|
qzone: bz
|
|
nqibz: 28
|
|
nqbz: 216
|
|
glob_nq_spin: [216]
|
|
kptopt: 1
|
|
qptopt: 1
|
|
with_vk: 1
|
|
|
|
gqk_cplex: 2
|
|
gqk_bstart: 3
|
|
gqk_bstop: 5
|
|
gqk_nb: 3
|
|
gqk_my_npert: 9
|
|
gqk_my_nk: -1
|
|
gqk_my_nq: -1
|
|
|
|
=== MPI distribution ===
|
|
P Number of CPUs for parallelism over perturbations: 1
|
|
P Number of perturbations treated by this CPU: 9
|
|
P Number of CPUs for parallelism over q-points: 1
|
|
P Number of CPUs for parallelism over k-points: 1
|
|
Cannot find all IBZ q-points in the DVDB --> Activating Fourier interpolation.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
amu 2.43050000E+01 1.08110000E+01
|
|
boxcutmin 1.10000000E+00
|
|
ddb_ngqpt 4 4 4
|
|
dipdip 0
|
|
ecut 3.80000000E+01 Hartree
|
|
eph_ngqpt_fine 6 6 6
|
|
eph_task 11
|
|
etotal 0.0000000000E+00
|
|
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
ixc -1012
|
|
kptrlatt 18 0 0 0 18 0 0 0 18
|
|
kptrlen 1.04970507E+02
|
|
mixprec 1
|
|
P mkmem 370
|
|
natom 3
|
|
nband 8
|
|
ngfft 18 18 24
|
|
nkpt 370
|
|
nsym 24
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 4
|
|
optdriver 7
|
|
prtphbands 0
|
|
prtphdos 0
|
|
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
|
|
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
|
|
spgroup 191
|
|
strten 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
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
-1 -1 0 0 1 0 0 0 1 1 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
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
|
|
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
|
|
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
|
|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tsmear 2.00000000E-02 Hartree
|
|
typat 1 2 2
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
|
|
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
|
|
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
|
|
znucl 12.00000 5.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [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
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- Proc. 0 individual time (sec): cpu= 193.1 wall= 193.4
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 4 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 193.1 wall= 193.4
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