mirror of https://github.com/abinit/abinit.git
1243 lines
67 KiB
Plaintext
1243 lines
67 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 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 : Wed 20 Nov 2024.
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- ( at 06h32 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/TestBot_MPI1/tutorespfn_teph4mob_1-teph4mob_2-teph4mob_3-teph4mob_4-teph4mob_5-teph4mob_6-teph4mob_7/teph4mob_7.abi
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- output file -> teph4mob_7.abo
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- root for input files -> teph4mob_7i
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- root for output files -> teph4mob_7o
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DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 413
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mpw = 79 nfft = 512 nkpt = 413
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================================================================================
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P This job should need less than 6.695 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.985 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 3 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 413
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mpw = 79 nfft = 512 nkpt = 413
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================================================================================
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P This job should need less than 6.695 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.985 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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boxcutmin 1.10000000E+00
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ddb_ngqpt 4 4 4
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ecut 3.00000000E+00 Hartree
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eph_extrael 4.42475831E-08
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eph_ngqpt_fine 24 24 24
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eph_task1 -4
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eph_task2 7
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- fftalg 512
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istwfk 2 0 0 0 0 0 0 0 0 0
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0 0 3 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 7
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jdtset 1 2
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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4.16666667E-02 0.00000000E+00 0.00000000E+00
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8.33333333E-02 0.00000000E+00 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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1.66666667E-01 0.00000000E+00 0.00000000E+00
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2.08333333E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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2.91666667E-01 0.00000000E+00 0.00000000E+00
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3.33333333E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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4.16666667E-01 0.00000000E+00 0.00000000E+00
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4.58333333E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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4.16666667E-02 4.16666667E-02 0.00000000E+00
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8.33333333E-02 4.16666667E-02 0.00000000E+00
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1.25000000E-01 4.16666667E-02 0.00000000E+00
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1.66666667E-01 4.16666667E-02 0.00000000E+00
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2.08333333E-01 4.16666667E-02 0.00000000E+00
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2.50000000E-01 4.16666667E-02 0.00000000E+00
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2.91666667E-01 4.16666667E-02 0.00000000E+00
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3.33333333E-01 4.16666667E-02 0.00000000E+00
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3.75000000E-01 4.16666667E-02 0.00000000E+00
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4.16666667E-01 4.16666667E-02 0.00000000E+00
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4.58333333E-01 4.16666667E-02 0.00000000E+00
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5.00000000E-01 4.16666667E-02 0.00000000E+00
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-4.58333333E-01 4.16666667E-02 0.00000000E+00
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-4.16666667E-01 4.16666667E-02 0.00000000E+00
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-3.75000000E-01 4.16666667E-02 0.00000000E+00
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-3.33333333E-01 4.16666667E-02 0.00000000E+00
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-2.91666667E-01 4.16666667E-02 0.00000000E+00
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-2.50000000E-01 4.16666667E-02 0.00000000E+00
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-2.08333333E-01 4.16666667E-02 0.00000000E+00
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-1.66666667E-01 4.16666667E-02 0.00000000E+00
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-1.25000000E-01 4.16666667E-02 0.00000000E+00
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-8.33333333E-02 4.16666667E-02 0.00000000E+00
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-4.16666667E-02 4.16666667E-02 0.00000000E+00
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8.33333333E-02 8.33333333E-02 0.00000000E+00
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1.25000000E-01 8.33333333E-02 0.00000000E+00
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1.66666667E-01 8.33333333E-02 0.00000000E+00
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2.08333333E-01 8.33333333E-02 0.00000000E+00
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2.50000000E-01 8.33333333E-02 0.00000000E+00
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2.91666667E-01 8.33333333E-02 0.00000000E+00
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3.33333333E-01 8.33333333E-02 0.00000000E+00
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3.75000000E-01 8.33333333E-02 0.00000000E+00
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4.16666667E-01 8.33333333E-02 0.00000000E+00
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4.58333333E-01 8.33333333E-02 0.00000000E+00
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5.00000000E-01 8.33333333E-02 0.00000000E+00
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-4.58333333E-01 8.33333333E-02 0.00000000E+00
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-4.16666667E-01 8.33333333E-02 0.00000000E+00
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-3.75000000E-01 8.33333333E-02 0.00000000E+00
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt 24 0 0 0 24 0 0 0 24
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kptrlen 1.80057671E+02
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mixprec 1
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P mkmem 413
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natom 2
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nband 8
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ndtset 2
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ngfft 8 8 8
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nkpt 413
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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 3
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optdriver 7
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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sigma_erange 0.00000000E+00 5.51239881E-03 Hartree
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transport_ngkpt1 0 0 0
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transport_ngkpt2 12 12 12
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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typat 1 2
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wtk 0.00007 0.00058 0.00058 0.00058 0.00058 0.00058
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0.00058 0.00058 0.00058 0.00058 0.00058 0.00058
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0.00029 0.00043 0.00174 0.00174 0.00174 0.00174
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0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
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0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
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0.00174 0.00174 0.00174 0.00174 0.00174 0.00087
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0.00043 0.00174 0.00174 0.00174 0.00174 0.00174
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0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
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0.00174 0.00174
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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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1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 13.00000 33.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 413, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 79, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 7, eph_task: -4, }
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...
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mkfilename: getwfk from: teph4mob_4o_DS2_WFK
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mkfilename: getddb from: teph4mob_2_DDB
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mkfilename: getdvdb from: teph4mob_3_DVDB
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mkfilename: getwfkfine from: teph4mob_4o_DS3_WFK
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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- Reading GS states from WFK file: teph4mob_4o_DS2_WFK
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- Reading DDB from file: teph4mob_2_DDB
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- Reading DVDB from file: teph4mob_3_DVDB
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Changing occupation scheme as input occopt and tsmear differ from those read from WFK file.
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From WFK file: occopt = 1, tsmear = 0.010000
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From input: occopt = 3, tsmear = 0.010000
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Adding eph_extrael: 4.424758E-08 to input nelect: 8.000000E+00
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Old fermi level: 1.134753E-01, with nelect: 8.000000E+00
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New fermi level: 1.134753E-01, with nelect: 8.000000E+00
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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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
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R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
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R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
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Unit cell volume ucvol= 2.9859750E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 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 Al
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2) 0.2500000 0.2500000 0.2500000 As
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DDB file with 8 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 -0.022872 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 -0.022872 0.000000
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2 3 -0.000000 0.000000
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3 1 -0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 -0.022872 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 2.115792E+00 -3.228956E-17 -3.258074E-17
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1 2 -3.228956E-17 2.115792E+00 3.199839E-17
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1 3 3.228956E-17 3.228956E-17 2.115792E+00
|
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2 1 -2.115792E+00 3.228956E-17 3.258074E-17
|
|
2 2 3.228956E-17 -2.115792E+00 -3.199839E-17
|
|
2 3 -3.228956E-17 -3.228956E-17 -2.115792E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
- Found dielectric tensor and Born effective charges in DDB file: teph4mob_2_DDB
|
|
- Cannot find quadrupole tensor in DDB file: teph4mob_2_DDB
|
|
Values initialized with zeros.
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 64
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
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
|
|
Average speed of sound partial sums: 0.1673176172E-02 (at units)
|
|
- = 3.6604 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.9757306393E-03 (Ha)
|
|
- = 0.6419999198E+01 (THz)
|
|
-Debye temperature from partial sums: 0.3081110011E+03 (K)
|
|
|
|
- Writing phonon DOS to netcdf file: teph4mob_7o_DS1_PHDOS.nc
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/13al.981214.fhi
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/13al.981214.fhi
|
|
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
|
|
- 13.00000 3.00000 981214 znucl, zion, pspdat
|
|
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 1.36305739
|
|
--- l ekb(1:nproj) -->
|
|
0 1.768744
|
|
1 0.900554
|
|
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_EOF-10.2/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
|
|
- 33.00000 5.00000 940714 znucl, zion, pspdat
|
|
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 27.20579911
|
|
--- l ekb(1:nproj) -->
|
|
0 0.838751
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.28550852E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
- EPH double grid interpolation: will read energies from: teph4mob_4o_DS3_WFK
|
|
|
|
|
|
=== Gaps, band edges and relative position wrt Fermi level ===
|
|
Indirect band gap semiconductor
|
|
Fundamental gap: 1.169 (eV)
|
|
VBM: 2.356 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
CBM: 3.525 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
|
|
Direct gap: 2.355 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
|
|
Position of CBM/VBM with respect to the Fermi level:
|
|
Notations: mu_e = Fermi level, D_v = (mu_e - VBM), D_c = (CBM - mu_e)
|
|
|
|
T(K) kT (eV) mu_e (eV) D_v (eV) D_c (eV)
|
|
5.0 0.000 3.522 1.166 0.003
|
|
64.0 0.006 3.485 1.129 0.040
|
|
123.0 0.011 3.441 1.084 0.085
|
|
182.0 0.016 3.390 1.034 0.135
|
|
241.0 0.021 3.336 0.980 0.189
|
|
300.0 0.026 3.280 0.923 0.246
|
|
|
|
|
|
|
|
Number of bands in e-ph self-energy sum: 1
|
|
From bsum_start: 5 to bsum_stop: 5
|
|
Symsigma: 1 Timrev: 1
|
|
Method for q-space integration: Tetrahedron method
|
|
Tolerance for integration weights < 3.703704E-14 3.703704E-14
|
|
eph_phwinfact: 1.10
|
|
Using double grid technique with ndiv: 27
|
|
Only the Imaginary part of Sigma will be computed.
|
|
Number of frequencies along the real axis: 0 , Step: 0.000 [eV]
|
|
Number of frequency in generalized Eliashberg functions: 0
|
|
Number of temperatures: 6 From: 5.000000E+00 to 3.000000E+02 [K]
|
|
Ab-initio q-mesh from DDB file: [4, 4, 4]
|
|
Q-mesh used for self-energy integration [ngqpt]: [24, 24, 24]
|
|
Number of q-points in the IBZ: 413
|
|
asr: 1 chneut: 1
|
|
dipdip: 1 symdynmat: 1
|
|
Number of k-points for self-energy corrections: 3
|
|
sigma_erange: 0.000 0.150 (eV)
|
|
Including all final {mk+q} states inside energy window: [3.470 3.664 ] [eV]
|
|
List of k-points for self-energy corrections:
|
|
1 1 [ 4.5833E-01, 4.5833E-01, 0.0000E+00] 5 5
|
|
2 1 [ 5.0000E-01, 4.5833E-01, 0.0000E+00] 5 5
|
|
3 1 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 5 5
|
|
|
|
=== MPI parallelism ===
|
|
P Allocating and summing bands from my_bsum_start: 5 up to my_bsum_stop: 5
|
|
P Number of CPUs for parallelism over perturbations: 1
|
|
P Number of perturbations treated by this CPU: 6
|
|
P Number of CPUs for parallelism over q-points: 1
|
|
P Number of q-points in the IBZ treated by this proc: 413 of 413
|
|
P Number of CPUs for parallelism over bands: 1
|
|
P Number of CPUs for parallelism over spins: 1
|
|
P Number of CPUs for parallelism over k-points: 1
|
|
P Number of k-point in Sigma_nk treated by this proc: 3 of 3
|
|
|
|
Cannot find eph_ngqpt_fine q-points in DVDB --> Activating Fourier interpolation.
|
|
================================================================================
|
|
Final results in eV.
|
|
Notations:
|
|
eKS: Kohn-Sham energy. eQP: quasi-particle energy.
|
|
eQP - eKS: Difference between the QP and the KS energy.
|
|
SE1(eKS): Real part of the self-energy computed at the KS energy, SE2 for imaginary part.
|
|
Z(eKS): Renormalization factor.
|
|
FAN: Real part of the Fan term at eKS. DW: Debye-Waller term.
|
|
DeKS: KS energy difference between this band and band-1, DeQP same meaning but for eQP.
|
|
OTMS: On-the-mass-shell approximation with eQP ~= eKS + Sigma(omega=eKS)
|
|
TAU(eKS): Lifetime in femtoseconds computed at the KS energy.
|
|
mu_e: Fermi level for given (T, nelect)
|
|
|
|
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.522
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.000 5186.2 0.000
|
|
============================================================================================
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.485
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.000 1318.0 0.000
|
|
============================================================================================
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.441
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.001 603.0 0.000
|
|
============================================================================================
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.390
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.001 321.5 0.000
|
|
============================================================================================
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.336
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.002 200.3 0.000
|
|
============================================================================================
|
|
K-point: [ 4.5833E-01, 4.5833E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.280
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.573 0.002 140.1 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.522
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.003 96.4 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.485
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.004 90.5 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.441
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.004 81.7 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.390
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.005 69.8 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.336
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.006 58.5 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 4.5833E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.280
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.608 0.007 49.3 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 5.0 [K], mu_e: 3.522
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.000 999999.0 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 64.0 [K], mu_e: 3.485
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.000 308516.9 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 123.0 [K], mu_e: 3.441
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.000 5512.9 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 182.0 [K], mu_e: 3.390
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.000 1266.1 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 241.0 [K], mu_e: 3.336
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.001 574.5 0.000
|
|
============================================================================================
|
|
K-point: [ 5.0000E-01, 5.0000E-01, 0.0000E+00], T: 300.0 [K], mu_e: 3.280
|
|
B eKS SE2(eKS) TAU(eKS) DeKS
|
|
5 3.525 0.001 344.5 0.000
|
|
============================================================================================
|
|
|
|
Entering transport RTA computation driver.
|
|
- Reading carrier lifetimes from: teph4mob_7o_DS1_SIGEPH.nc
|
|
|
|
|
|
|
|
Indirect band gap semiconductor
|
|
Fundamental gap: 1.169 (eV)
|
|
VBM: 2.356 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
CBM: 3.525 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
|
|
Direct gap: 2.355 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
|
|
|
|
=== Computation of DOS, VV_DOS and VVTAU_DOS ===
|
|
Linear tetrahedron method.
|
|
Mesh step: 27.2 (meV) with npts: 49
|
|
From emin: 2.4 to emax: 3.7 (eV)
|
|
Number of k-points in the IBZ: 413
|
|
edos%ief == 0 --> Cannot print quantities at the Fermi level.
|
|
|
|
|
|
Transport (RTA) calculation results:
|
|
|
|
Cartesian component of SERTA mobility tensor: xx
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 4.85 0.00
|
|
123.00 0.34E+16 0.00E+00 77.46 0.00
|
|
182.00 0.20E+16 0.00E+00 144.60 0.00
|
|
241.00 0.15E+16 0.00E+00 170.58 0.00
|
|
300.00 0.12E+16 0.23E+05 164.30 0.00
|
|
|
|
|
|
Cartesian component of SERTA mobility tensor: yy
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 4.85 0.00
|
|
123.00 0.34E+16 0.00E+00 77.46 0.00
|
|
182.00 0.20E+16 0.00E+00 144.60 0.00
|
|
241.00 0.15E+16 0.00E+00 170.58 0.00
|
|
300.00 0.12E+16 0.23E+05 164.30 0.00
|
|
|
|
|
|
Cartesian component of SERTA mobility tensor: zz
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 4.85 0.00
|
|
123.00 0.34E+16 0.00E+00 77.46 0.00
|
|
182.00 0.20E+16 0.00E+00 144.60 0.00
|
|
241.00 0.15E+16 0.00E+00 170.58 0.00
|
|
300.00 0.12E+16 0.23E+05 164.30 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: xx
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 5.09 0.00
|
|
123.00 0.34E+16 0.00E+00 84.98 0.00
|
|
182.00 0.20E+16 0.00E+00 162.97 0.00
|
|
241.00 0.15E+16 0.00E+00 193.17 0.00
|
|
300.00 0.12E+16 0.23E+05 185.97 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: yy
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 5.09 0.00
|
|
123.00 0.34E+16 0.00E+00 84.98 0.00
|
|
182.00 0.20E+16 0.00E+00 162.97 0.00
|
|
241.00 0.15E+16 0.00E+00 193.17 0.00
|
|
300.00 0.12E+16 0.23E+05 185.97 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: zz
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.80E+16 0.00E+00 0.00 0.00
|
|
64.00 0.68E+16 0.00E+00 5.09 0.00
|
|
123.00 0.34E+16 0.00E+00 84.98 0.00
|
|
182.00 0.20E+16 0.00E+00 162.97 0.00
|
|
241.00 0.15E+16 0.00E+00 193.17 0.00
|
|
300.00 0.12E+16 0.23E+05 185.97 0.00
|
|
|
|
|
|
|
|
- Writing RTA transport results to: teph4mob_7o_DS1_RTA.nc
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 413, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 79, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 7, eph_task: 7, }
|
|
...
|
|
|
|
mkfilename: getwfk from: teph4mob_4o_DS2_WFK
|
|
|
|
mkfilename: getddb from: teph4mob_2_DDB
|
|
|
|
mkfilename: getdvdb from: teph4mob_3_DVDB
|
|
|
|
mkfilename: getsigeph from: teph4mob_7o_DS1_SIGEPH.nc
|
|
|
|
mkfilename: getwfkfine from: teph4mob_4o_DS3_WFK
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
- Reading GS states from WFK file: teph4mob_4o_DS2_WFK
|
|
- Reading DDB from file: teph4mob_2_DDB
|
|
|
|
|
|
|
|
Changing occupation scheme as input occopt and tsmear differ from those read from WFK file.
|
|
From WFK file: occopt = 1, tsmear = 0.010000
|
|
From input: occopt = 3, tsmear = 0.010000
|
|
|
|
Adding eph_extrael: 4.424758E-08 to input nelect: 8.000000E+00
|
|
Old fermi level: 1.134753E-01, with nelect: 8.000000E+00
|
|
New fermi level: 1.134753E-01, with nelect: 8.000000E+00
|
|
|
|
==== Info on the Cryst% object ====
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
|
|
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
|
|
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
|
|
Unit cell volume ucvol= 2.9859750E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.0000000 0.0000000 0.0000000 Al
|
|
2) 0.2500000 0.2500000 0.2500000 As
|
|
|
|
DDB file with 8 blocks has been read.
|
|
|
|
================================================================================
|
|
|
|
Dielectric Tensor and Effective Charges
|
|
|
|
|
|
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
|
|
and impose the ASR on the effective charges
|
|
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -0.022872 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 -0.022872 0.000000
|
|
2 3 -0.000000 0.000000
|
|
3 1 -0.000000 0.000000
|
|
3 2 -0.000000 0.000000
|
|
3 3 -0.022872 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 2.115792E+00 -3.228956E-17 -3.258074E-17
|
|
1 2 -3.228956E-17 2.115792E+00 3.199839E-17
|
|
1 3 3.228956E-17 3.228956E-17 2.115792E+00
|
|
2 1 -2.115792E+00 3.228956E-17 3.258074E-17
|
|
2 2 3.228956E-17 -2.115792E+00 -3.199839E-17
|
|
2 3 -3.228956E-17 -3.228956E-17 -2.115792E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
- Found dielectric tensor and Born effective charges in DDB file: teph4mob_2_DDB
|
|
- Cannot find quadrupole tensor in DDB file: teph4mob_2_DDB
|
|
Values initialized with zeros.
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 64
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
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
|
|
Average speed of sound partial sums: 0.1673176172E-02 (at units)
|
|
- = 3.6604 [km/s]
|
|
|
|
Debye frequency from partial sums: 0.9757306393E-03 (Ha)
|
|
- = 0.6419999198E+01 (THz)
|
|
-Debye temperature from partial sums: 0.3081110011E+03 (K)
|
|
|
|
- Writing phonon DOS to netcdf file: teph4mob_7o_DS2_PHDOS.nc
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
Entering transport RTA computation driver.
|
|
- Reading carrier lifetimes from: teph4mob_7o_DS1_SIGEPH.nc
|
|
|
|
|
|
|
|
Indirect band gap semiconductor
|
|
Fundamental gap: 1.169 (eV)
|
|
VBM: 2.356 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
CBM: 3.525 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
|
|
Direct gap: 2.355 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
|
|
|
|
Downsampling the k-mesh before computing transport:
|
|
Using transport_ngkpt: [12, 12, 12]
|
|
|
|
=== Computation of DOS, VV_DOS and VVTAU_DOS ===
|
|
Linear tetrahedron method.
|
|
Mesh step: 27.2 (meV) with npts: 49
|
|
From emin: 2.4 to emax: 3.7 (eV)
|
|
Number of k-points in the IBZ: 72
|
|
edos%ief == 0 --> Cannot print quantities at the Fermi level.
|
|
|
|
|
|
Transport (RTA) calculation results:
|
|
|
|
Cartesian component of SERTA mobility tensor: xx
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
Cartesian component of SERTA mobility tensor: yy
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
Cartesian component of SERTA mobility tensor: zz
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: xx
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: yy
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
Cartesian component of MRTA mobility tensor: zz
|
|
Temperature [K] e/h density [cm^-3] e/h mobility [cm^2/Vs]
|
|
5.00 0.64E+17 0.00E+00 0.00 0.00
|
|
64.00 0.55E+17 0.00E+00 0.00 0.00
|
|
123.00 0.27E+17 0.00E+00 0.00 0.00
|
|
182.00 0.14E+17 0.00E+00 0.00 0.00
|
|
241.00 0.86E+16 0.00E+00 0.00 0.00
|
|
300.00 0.59E+16 0.17E+05 0.00 0.00
|
|
|
|
|
|
|
|
- Writing RTA transport results to: teph4mob_7o_DS2_RTA.nc
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
|
|
amu 2.69815390E+01 7.49215900E+01
|
|
boxcutmin 1.10000000E+00
|
|
ddb_ngqpt 4 4 4
|
|
ecut 3.00000000E+00 Hartree
|
|
eph_extrael 4.42475831E-08
|
|
eph_ngqpt_fine 24 24 24
|
|
eph_task1 -4
|
|
eph_task2 7
|
|
etotal1 0.0000000000E+00
|
|
etotal2 0.0000000000E+00
|
|
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
ixc 7
|
|
jdtset 1 2
|
|
kptrlatt 24 0 0 0 24 0 0 0 24
|
|
kptrlen 1.80057671E+02
|
|
mixprec 1
|
|
P mkmem 413
|
|
natom 2
|
|
nband 8
|
|
ndtset 2
|
|
ngfft 8 8 8
|
|
nkpt 413
|
|
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 3
|
|
optdriver 7
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
sigma_erange 0.00000000E+00 5.51239881E-03 Hartree
|
|
transport_ngkpt1 0 0 0
|
|
transport_ngkpt2 12 12 12
|
|
spgroup 216
|
|
strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
typat 1 2
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 13.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles,
|
|
- G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete,
|
|
- X. Gonze, G.-M. Rignanese and G. Hautier, Phys. Rev. B 102, 094308 (2020).
|
|
- Comment : Phonon-limited electron mobility has been computed using eph_task=7.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brunin2020b
|
|
-
|
|
- [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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [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= 27.2 wall= 27.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 5 WARNINGs and 8 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 27.2 wall= 27.4
|