mirror of https://github.com/abinit/abinit.git
992 lines
55 KiB
Plaintext
992 lines
55 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 18 Sep 2024.
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- ( at 17h24 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/TestBot_MPI1/tutorespfn_teph4mob_1-teph4mob_2-teph4mob_3-teph4mob_4-teph4mob_5-teph4mob_6-teph4mob_7/teph4mob_4.abi
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- output file -> teph4mob_4.abo
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- root for input files -> teph4mob_4i
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- root for output files -> teph4mob_4o
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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 = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 8
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mpw = 76 nfft = 1728 nkpt = 8
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================================================================================
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P This job should need less than 1.530 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 413
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mpw = 79 nfft = 1728 nkpt = 413
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================================================================================
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P This job should need less than 6.089 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 : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 2769
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mpw = 79 nfft = 1728 nkpt = 2769
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================================================================================
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P This job should need less than 33.815 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 26.705 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
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amu 2.69815390E+01 7.49215900E+01
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diemac 9.00000000E+00
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ecut 3.00000000E+00 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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iscf1 7
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iscf2 -2
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iscf3 -2
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istwfk1 2 0 3 0 0 0 7 0
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istwfk2 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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istwfk3 2 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 3 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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jdtset 1 2 3
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt2 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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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.08333333E-02 0.00000000E+00 0.00000000E+00
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4.16666667E-02 0.00000000E+00 0.00000000E+00
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6.25000000E-02 0.00000000E+00 0.00000000E+00
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8.33333333E-02 0.00000000E+00 0.00000000E+00
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1.04166667E-01 0.00000000E+00 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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1.45833333E-01 0.00000000E+00 0.00000000E+00
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1.66666667E-01 0.00000000E+00 0.00000000E+00
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1.87500000E-01 0.00000000E+00 0.00000000E+00
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2.08333333E-01 0.00000000E+00 0.00000000E+00
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2.29166667E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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2.70833333E-01 0.00000000E+00 0.00000000E+00
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2.91666667E-01 0.00000000E+00 0.00000000E+00
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3.12500000E-01 0.00000000E+00 0.00000000E+00
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3.33333333E-01 0.00000000E+00 0.00000000E+00
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3.54166667E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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3.95833333E-01 0.00000000E+00 0.00000000E+00
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4.16666667E-01 0.00000000E+00 0.00000000E+00
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4.37500000E-01 0.00000000E+00 0.00000000E+00
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4.58333333E-01 0.00000000E+00 0.00000000E+00
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4.79166667E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.08333333E-02 2.08333333E-02 0.00000000E+00
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4.16666667E-02 2.08333333E-02 0.00000000E+00
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6.25000000E-02 2.08333333E-02 0.00000000E+00
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8.33333333E-02 2.08333333E-02 0.00000000E+00
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1.04166667E-01 2.08333333E-02 0.00000000E+00
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1.25000000E-01 2.08333333E-02 0.00000000E+00
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1.45833333E-01 2.08333333E-02 0.00000000E+00
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1.66666667E-01 2.08333333E-02 0.00000000E+00
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1.87500000E-01 2.08333333E-02 0.00000000E+00
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2.08333333E-01 2.08333333E-02 0.00000000E+00
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2.29166667E-01 2.08333333E-02 0.00000000E+00
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2.50000000E-01 2.08333333E-02 0.00000000E+00
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2.70833333E-01 2.08333333E-02 0.00000000E+00
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2.91666667E-01 2.08333333E-02 0.00000000E+00
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3.12500000E-01 2.08333333E-02 0.00000000E+00
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3.33333333E-01 2.08333333E-02 0.00000000E+00
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3.54166667E-01 2.08333333E-02 0.00000000E+00
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3.75000000E-01 2.08333333E-02 0.00000000E+00
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3.95833333E-01 2.08333333E-02 0.00000000E+00
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4.16666667E-01 2.08333333E-02 0.00000000E+00
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4.37500000E-01 2.08333333E-02 0.00000000E+00
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4.58333333E-01 2.08333333E-02 0.00000000E+00
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4.79166667E-01 2.08333333E-02 0.00000000E+00
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5.00000000E-01 2.08333333E-02 0.00000000E+00
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-4.79166667E-01 2.08333333E-02 0.00000000E+00
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outvar_i_n : Printing only first 50 k-points.
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kptrlatt1 4 0 0 0 4 0 0 0 4
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kptrlatt2 24 0 0 0 24 0 0 0 24
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kptrlatt3 48 0 0 0 48 0 0 0 48
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kptrlen1 3.00096118E+01
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kptrlen2 1.80057671E+02
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kptrlen3 3.60115342E+02
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P mkmem1 8
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P mkmem2 413
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P mkmem3 2769
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natom 2
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nband1 8
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nband2 8
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nband3 8
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nbdbuf1 0
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nbdbuf2 2
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nbdbuf3 2
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ndtset 3
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ngfft 12 12 12
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nkpt1 8
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nkpt2 413
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nkpt3 2769
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nstep 25
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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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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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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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tolvrs1 1.00000000E-18
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tolvrs2 0.00000000E+00
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tolvrs3 0.00000000E+00
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tolwfr1 0.00000000E+00
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tolwfr2 1.00000000E-20
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tolwfr3 1.00000000E-20
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typat 1 2
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wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk2 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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wtk3 0.00001 0.00007 0.00007 0.00007 0.00007 0.00007
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0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
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0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
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0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
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0.00004 0.00005 0.00022 0.00022 0.00022 0.00022
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0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
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0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
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0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
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0.00022 0.00022
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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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chkinp: Checking input parameters for consistency, jdtset= 3.
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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: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 76, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 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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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/13al.981214.fhi
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/13al.981214.fhi
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- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
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- 13.00000 3.00000 981214 znucl, zion, pspdat
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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_develop/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/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)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 73.328 73.250
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -9.7524358209150 -9.752E+00 1.922E-03 1.010E+00
|
|
ETOT 2 -9.7569449951238 -4.509E-03 2.745E-06 5.186E-02
|
|
ETOT 3 -9.7571805517692 -2.356E-04 1.290E-05 3.719E-03
|
|
ETOT 4 -9.7571932315233 -1.268E-05 4.462E-07 7.340E-05
|
|
ETOT 5 -9.7571933487539 -1.172E-07 7.043E-09 3.921E-07
|
|
ETOT 6 -9.7571933493279 -5.740E-10 3.860E-11 9.004E-09
|
|
ETOT 7 -9.7571933493411 -1.325E-11 1.121E-12 1.432E-10
|
|
ETOT 8 -9.7571933493414 -3.073E-13 6.194E-14 3.955E-13
|
|
ETOT 9 -9.7571933493414 1.421E-14 4.609E-15 1.948E-15
|
|
ETOT 10 -9.7571933493414 -8.882E-15 6.158E-16 1.490E-18
|
|
ETOT 11 -9.7571933493414 3.908E-14 4.134E-17 5.833E-21
|
|
|
|
At SCF step 11 vres2 = 5.83E-21 < tolvrs= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80097263E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80097263E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80097263E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3050000, 5.3050000, ]
|
|
- [ 5.3050000, 0.0000000, 5.3050000, ]
|
|
- [ 5.3050000, 5.3050000, 0.0000000, ]
|
|
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9859750E+02
|
|
convergence: {deltae: 3.908E-14, res2: 5.833E-21, residm: 4.134E-17, diffor: null, }
|
|
etotal : -9.75719335E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 8.65978298E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80097263E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80097263E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80097263E-04, ]
|
|
pressure_GPa: -8.2407E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.88707312
|
|
2 2.00000 2.50321600
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.341E-19; max= 41.336E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40364254578497 1.40364254578497 1.40364254578497
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
|
|
= 5.614570183140 5.614570183140 5.614570183140 angstroms
|
|
prteigrs : about to open file teph4mob_4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.08660 Average Vxc (hartree)= -0.33422
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35284 0.08660 0.08660 0.08660 0.17315 0.23439 0.23439 0.23439
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.93664316618341E+00
|
|
hartree : 7.98938376773701E-01
|
|
xc : -3.93723883317501E+00
|
|
Ewald energy : -8.47989583509473E+00
|
|
psp_core : 7.65414498117480E-01
|
|
local_psp : -2.43103083154897E+00
|
|
non_local_psp : 5.89976109402722E-01
|
|
total_energy : -9.75719334934139E+00
|
|
total_energy_eV : -2.65506733625168E+02
|
|
band_energy : -6.98719956322886E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80097263E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80097263E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80097263E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2407E+00 GPa]
|
|
- sigma(1 1)= 8.24074460E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.24074460E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.24074460E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 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: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 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
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph4mob_4o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.06E-21 2.79E-21 2.90E-21 1.21E-21 1.70E-22 2.80E-21 3.58E-21 2.83E-21
|
|
-3.5284E-01 8.6598E-02 8.6598E-02 8.6598E-02 1.7315E-01 2.3439E-01
|
|
2.3439E-01 2.3439E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3050000, 5.3050000, ]
|
|
- [ 5.3050000, 0.0000000, 5.3050000, ]
|
|
- [ 5.3050000, 5.3050000, 0.0000000, ]
|
|
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9859750E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.967E-21, diffor: 0.000E+00, }
|
|
etotal : -9.75719335E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 8.65978298E-02
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.88707312
|
|
2 2.00000 2.50321600
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.603E-22; max= 99.673E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40364254578497 1.40364254578497 1.40364254578497
|
|
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
|
|
= 5.614570183140 5.614570183140 5.614570183140 angstroms
|
|
prteigrs : about to open file teph4mob_4o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 413 k points:
|
|
kpt# 1, nband= 8, wtk= 0.00007, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35284 0.08660 0.08660 0.08660 0.17315 0.23439 0.23439 0.23439
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 2769, 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: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 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
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file teph4mob_4o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.06E-21 2.79E-21 2.90E-21 1.21E-21 1.70E-22 2.80E-21 3.58E-21 2.83E-21
|
|
-3.5284E-01 8.6598E-02 8.6598E-02 8.6598E-02 1.7315E-01 2.3439E-01
|
|
2.3439E-01 2.3439E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3050000, 5.3050000, ]
|
|
- [ 5.3050000, 0.0000000, 5.3050000, ]
|
|
- [ 5.3050000, 5.3050000, 0.0000000, ]
|
|
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.9859750E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.000E-20, diffor: 0.000E+00, }
|
|
etotal : -9.75719335E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 8.65978298E-02
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.88707312
|
|
2 2.00000 2.50321600
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.167E-22; max= 99.998E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40364254578497 1.40364254578497 1.40364254578497
|
|
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
|
|
= 5.614570183140 5.614570183140 5.614570183140 angstroms
|
|
prteigrs : about to open file teph4mob_4o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt=2769 k points:
|
|
kpt# 1, nband= 8, wtk= 0.00001, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35284 0.08660 0.08660 0.08660 0.17315 0.23439 0.23439 0.23439
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== 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
|
|
diemac 9.00000000E+00
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -9.7571933493E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
istwfk1 2 0 3 0 0 0 7 0
|
|
istwfk2 2 0 0 0 0 0 0 0 0 0
|
|
0 0 3 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
istwfk3 2 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 3 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
jdtset 1 2 3
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 4.16666667E-02 0.00000000E+00
|
|
8.33333333E-02 4.16666667E-02 0.00000000E+00
|
|
1.25000000E-01 4.16666667E-02 0.00000000E+00
|
|
1.66666667E-01 4.16666667E-02 0.00000000E+00
|
|
2.08333333E-01 4.16666667E-02 0.00000000E+00
|
|
2.50000000E-01 4.16666667E-02 0.00000000E+00
|
|
2.91666667E-01 4.16666667E-02 0.00000000E+00
|
|
3.33333333E-01 4.16666667E-02 0.00000000E+00
|
|
3.75000000E-01 4.16666667E-02 0.00000000E+00
|
|
4.16666667E-01 4.16666667E-02 0.00000000E+00
|
|
4.58333333E-01 4.16666667E-02 0.00000000E+00
|
|
5.00000000E-01 4.16666667E-02 0.00000000E+00
|
|
-4.58333333E-01 4.16666667E-02 0.00000000E+00
|
|
-4.16666667E-01 4.16666667E-02 0.00000000E+00
|
|
-3.75000000E-01 4.16666667E-02 0.00000000E+00
|
|
-3.33333333E-01 4.16666667E-02 0.00000000E+00
|
|
-2.91666667E-01 4.16666667E-02 0.00000000E+00
|
|
-2.50000000E-01 4.16666667E-02 0.00000000E+00
|
|
-2.08333333E-01 4.16666667E-02 0.00000000E+00
|
|
-1.66666667E-01 4.16666667E-02 0.00000000E+00
|
|
-1.25000000E-01 4.16666667E-02 0.00000000E+00
|
|
-8.33333333E-02 4.16666667E-02 0.00000000E+00
|
|
-4.16666667E-02 4.16666667E-02 0.00000000E+00
|
|
8.33333333E-02 8.33333333E-02 0.00000000E+00
|
|
1.25000000E-01 8.33333333E-02 0.00000000E+00
|
|
1.66666667E-01 8.33333333E-02 0.00000000E+00
|
|
2.08333333E-01 8.33333333E-02 0.00000000E+00
|
|
2.50000000E-01 8.33333333E-02 0.00000000E+00
|
|
2.91666667E-01 8.33333333E-02 0.00000000E+00
|
|
3.33333333E-01 8.33333333E-02 0.00000000E+00
|
|
3.75000000E-01 8.33333333E-02 0.00000000E+00
|
|
4.16666667E-01 8.33333333E-02 0.00000000E+00
|
|
4.58333333E-01 8.33333333E-02 0.00000000E+00
|
|
5.00000000E-01 8.33333333E-02 0.00000000E+00
|
|
-4.58333333E-01 8.33333333E-02 0.00000000E+00
|
|
-4.16666667E-01 8.33333333E-02 0.00000000E+00
|
|
-3.75000000E-01 8.33333333E-02 0.00000000E+00
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-02 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-02 0.00000000E+00 0.00000000E+00
|
|
6.25000000E-02 0.00000000E+00 0.00000000E+00
|
|
8.33333333E-02 0.00000000E+00 0.00000000E+00
|
|
1.04166667E-01 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
1.45833333E-01 0.00000000E+00 0.00000000E+00
|
|
1.66666667E-01 0.00000000E+00 0.00000000E+00
|
|
1.87500000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-01 0.00000000E+00 0.00000000E+00
|
|
2.29166667E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.70833333E-01 0.00000000E+00 0.00000000E+00
|
|
2.91666667E-01 0.00000000E+00 0.00000000E+00
|
|
3.12500000E-01 0.00000000E+00 0.00000000E+00
|
|
3.33333333E-01 0.00000000E+00 0.00000000E+00
|
|
3.54166667E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.95833333E-01 0.00000000E+00 0.00000000E+00
|
|
4.16666667E-01 0.00000000E+00 0.00000000E+00
|
|
4.37500000E-01 0.00000000E+00 0.00000000E+00
|
|
4.58333333E-01 0.00000000E+00 0.00000000E+00
|
|
4.79166667E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.08333333E-02 2.08333333E-02 0.00000000E+00
|
|
4.16666667E-02 2.08333333E-02 0.00000000E+00
|
|
6.25000000E-02 2.08333333E-02 0.00000000E+00
|
|
8.33333333E-02 2.08333333E-02 0.00000000E+00
|
|
1.04166667E-01 2.08333333E-02 0.00000000E+00
|
|
1.25000000E-01 2.08333333E-02 0.00000000E+00
|
|
1.45833333E-01 2.08333333E-02 0.00000000E+00
|
|
1.66666667E-01 2.08333333E-02 0.00000000E+00
|
|
1.87500000E-01 2.08333333E-02 0.00000000E+00
|
|
2.08333333E-01 2.08333333E-02 0.00000000E+00
|
|
2.29166667E-01 2.08333333E-02 0.00000000E+00
|
|
2.50000000E-01 2.08333333E-02 0.00000000E+00
|
|
2.70833333E-01 2.08333333E-02 0.00000000E+00
|
|
2.91666667E-01 2.08333333E-02 0.00000000E+00
|
|
3.12500000E-01 2.08333333E-02 0.00000000E+00
|
|
3.33333333E-01 2.08333333E-02 0.00000000E+00
|
|
3.54166667E-01 2.08333333E-02 0.00000000E+00
|
|
3.75000000E-01 2.08333333E-02 0.00000000E+00
|
|
3.95833333E-01 2.08333333E-02 0.00000000E+00
|
|
4.16666667E-01 2.08333333E-02 0.00000000E+00
|
|
4.37500000E-01 2.08333333E-02 0.00000000E+00
|
|
4.58333333E-01 2.08333333E-02 0.00000000E+00
|
|
4.79166667E-01 2.08333333E-02 0.00000000E+00
|
|
5.00000000E-01 2.08333333E-02 0.00000000E+00
|
|
-4.79166667E-01 2.08333333E-02 0.00000000E+00
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptrlatt1 4 0 0 0 4 0 0 0 4
|
|
kptrlatt2 24 0 0 0 24 0 0 0 24
|
|
kptrlatt3 48 0 0 0 48 0 0 0 48
|
|
kptrlen1 3.00096118E+01
|
|
kptrlen2 1.80057671E+02
|
|
kptrlen3 3.60115342E+02
|
|
P mkmem1 8
|
|
P mkmem2 413
|
|
P mkmem3 2769
|
|
natom 2
|
|
nband1 8
|
|
nband2 8
|
|
nband3 8
|
|
nbdbuf1 0
|
|
nbdbuf2 2
|
|
nbdbuf3 2
|
|
ndtset 3
|
|
ngfft 12 12 12
|
|
nkpt1 8
|
|
nkpt2 413
|
|
nkpt3 2769
|
|
nstep 25
|
|
nsym 24
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
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
|
|
spgroup 216
|
|
strten1 2.8009726290E-04 2.8009726290E-04 2.8009726290E-04
|
|
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
|
|
tolvrs1 1.00000000E-18
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tolwfr3 1.00000000E-20
|
|
typat 1 2
|
|
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk2 0.00007 0.00058 0.00058 0.00058 0.00058 0.00058
|
|
0.00058 0.00058 0.00058 0.00058 0.00058 0.00058
|
|
0.00029 0.00043 0.00174 0.00174 0.00174 0.00174
|
|
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
|
|
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
|
|
0.00174 0.00174 0.00174 0.00174 0.00174 0.00087
|
|
0.00043 0.00174 0.00174 0.00174 0.00174 0.00174
|
|
0.00174 0.00174 0.00174 0.00174 0.00174 0.00174
|
|
0.00174 0.00174
|
|
wtk3 0.00001 0.00007 0.00007 0.00007 0.00007 0.00007
|
|
0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
|
|
0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
|
|
0.00007 0.00007 0.00007 0.00007 0.00007 0.00007
|
|
0.00004 0.00005 0.00022 0.00022 0.00022 0.00022
|
|
0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
|
|
0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
|
|
0.00022 0.00022 0.00022 0.00022 0.00022 0.00022
|
|
0.00022 0.00022
|
|
outvars : Printing only first 50 k-points.
|
|
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] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third 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/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 29.1 wall= 29.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 5 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 29.1 wall= 29.1
|