mirror of https://github.com/abinit/abinit.git
712 lines
41 KiB
Plaintext
712 lines
41 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h01 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t51_MPI1-t52_MPI1-t53_MPI1/t52.abi
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- output file -> t52_MPI1.abo
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- root for input files -> t52_MPI1i
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- root for output files -> t52_MPI1o
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DATASET 1 : space group Fm -3 m (#225); 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 = -2 lmnmax = 3
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lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 256
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mpw = 168 nfft = 4096 nkpt = 256
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================================================================================
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P This job should need less than 5.899 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.283 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); 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 = 16 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 256
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mpw = 168 nfft = 4096 nkpt = 256
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================================================================================
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P This job should need less than 5.899 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.283 Mbytes ; DEN or POT disk file : 0.033 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 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
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amu 2.69815390E+01
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densty 1.20000000E+00
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ecut 1.00000000E+01 Hartree
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enunit 2
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- fftalg 512
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iscf -2
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istatr 999
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jdtset 1 2
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kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -1.25000000E-01 0.00000000E+00
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-1.25000000E-01 -1.25000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 1.25000000E-01
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-1.25000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -1.25000000E-01 0.00000000E+00
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-3.75000000E-01 -1.25000000E-01 1.25000000E-01
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-2.50000000E-01 -1.25000000E-01 2.50000000E-01
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-1.25000000E-01 -1.25000000E-01 3.75000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-1.25000000E-01 3.75000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 -3.75000000E-01 0.00000000E+00
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-3.75000000E-01 -3.75000000E-01 1.25000000E-01
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-2.50000000E-01 -3.75000000E-01 2.50000000E-01
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-1.25000000E-01 -3.75000000E-01 3.75000000E-01
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3.75000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 1.25000000E-01
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-3.75000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 3.75000000E-01
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-1.25000000E-01 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -1.25000000E-01 0.00000000E+00
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3.75000000E-01 -1.25000000E-01 1.25000000E-01
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5.00000000E-01 -1.25000000E-01 2.50000000E-01
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-3.75000000E-01 -1.25000000E-01 3.75000000E-01
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-2.50000000E-01 -1.25000000E-01 5.00000000E-01
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-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 1.25000000E-01 0.00000000E+00
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-1.25000000E-01 1.25000000E-01 1.25000000E-01
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-3.75000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 3.75000000E-01 1.25000000E-01
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-2.50000000E-01 3.75000000E-01 2.50000000E-01
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-1.25000000E-01 3.75000000E-01 3.75000000E-01
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3.75000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 1.25000000E-01
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-3.75000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 3.75000000E-01
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-1.25000000E-01 5.00000000E-01 5.00000000E-01
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2.50000000E-01 -3.75000000E-01 0.00000000E+00
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outvar_i_n : Printing only first 50 k-points.
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kptopt 3
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kptrlatt 4 -4 4 -4 4 4 -4 -4 4
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kptrlen 3.02400000E+01
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P mkmem 256
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natom 1
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nband 5
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ndtset 2
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ngfft 16 16 16
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nkpt 256
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nqpt1 0
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nqpt2 1
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nstep 20
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nsym 48
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ntypat 1
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occopt 4
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 2.50000000E-01 -1.25000000E-01 1.25000000E-01
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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timopt 2
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tolwfr 1.00000000E-18
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typat 1
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wtk 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
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0.00391 0.00391
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outvars : Printing only first 50 k-points.
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znucl 13.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 256, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, }
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cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, 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 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751
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R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751
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R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751
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Unit cell volume ucvol= 1.0802030E+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= 16 16 16
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
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- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
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- 13.00000 3.00000 960528 znucl, zion, pspdat
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2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.4500000
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cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
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rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
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rrp= 0.5462433; h1p= 1.9160118
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= -5.99108991
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--- l ekb(1:nproj) -->
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0 1.005823 0.184862
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1 0.220213
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pspatm: atomic psp has been read and splines computed
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--------------------------------------------------------------------------------
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================================================================================
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prteigrs : about to open file t52_MPI1o_DS1_EIG
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Non-SCF case, kpt 1 ( -0.12500 -0.25000 0.00000), residuals and eigenvalues=
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1.41E-19 5.88E-19 1.03E-19 2.39E-19 6.57E-19
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-6.3888E-03 5.5311E-01 6.8397E-01 7.4515E-01 7.8858E-01
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prteigrs : prtvol=0 or 1, do not print more k-points.
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prteigrs : nnsclo,ikpt= 20 14 max resid (excl. the buffer)= 1.17706E-08
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prteigrs : nnsclo,ikpt= 20 29 max resid (excl. the buffer)= 1.57766E-08
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prteigrs : nnsclo,ikpt= 20 34 max resid (excl. the buffer)= 4.22655E-08
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prteigrs : nnsclo,ikpt= 20 36 max resid (excl. the buffer)= 3.31438E-09
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prteigrs : nnsclo,ikpt= 20 56 max resid (excl. the buffer)= 3.75137E-08
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prteigrs : nnsclo,ikpt= 20 61 max resid (excl. the buffer)= 2.02503E-07
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prteigrs : nnsclo,ikpt= 20 72 max resid (excl. the buffer)= 1.04640E-09
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prteigrs : nnsclo,ikpt= 20 73 max resid (excl. the buffer)= 1.51968E-08
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prteigrs : nnsclo,ikpt= 20 102 max resid (excl. the buffer)= 7.66407E-08
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prteigrs : nnsclo,ikpt= 20 103 max resid (excl. the buffer)= 7.85595E-08
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prteigrs : nnsclo,ikpt= 20 104 max resid (excl. the buffer)= 5.25537E-08
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prteigrs : nnsclo,ikpt= 20 109 max resid (excl. the buffer)= 1.00960E-08
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prteigrs : nnsclo,ikpt= 20 111 max resid (excl. the buffer)= 9.21028E-07
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prteigrs : nnsclo,ikpt= 20 116 max resid (excl. the buffer)= 3.58227E-07
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prteigrs : nnsclo,ikpt= 20 123 max resid (excl. the buffer)= 1.54201E-07
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prteigrs : nnsclo,ikpt= 20 130 max resid (excl. the buffer)= 5.74120E-08
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prteigrs : nnsclo,ikpt= 20 136 max resid (excl. the buffer)= 4.28456E-07
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prteigrs : nnsclo,ikpt= 20 137 max resid (excl. the buffer)= 4.09891E-10
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prteigrs : nnsclo,ikpt= 20 182 max resid (excl. the buffer)= 1.08949E-07
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prteigrs : nnsclo,ikpt= 20 215 max resid (excl. the buffer)= 1.69443E-09
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prteigrs : nnsclo,ikpt= 20 251 max resid (excl. the buffer)= 4.97018E-08
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prteigrs : nnsclo,ikpt= 20 252 max resid (excl. the buffer)= 2.10456E-08
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prteigrs : nnsclo,ikpt= 20 253 max resid (excl. the buffer)= 2.29614E-07
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prteigrs : nnsclo,ikpt= 20 255 max resid (excl. the buffer)= 6.26968E-07
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scprqt: WARNING -
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nstep= 20 was not enough non-SCF iterations to converge;
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maximum residual= 9.210E-07 exceeds tolwfr= 1.000E-18
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 3.7800000, 3.7800000, ]
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- [ 3.7800000, 0.0000000, 3.7800000, ]
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- [ 3.7800000, 3.7800000, 0.0000000, ]
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lattice_lengths: [ 5.34573, 5.34573, 5.34573, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.0802030E+02
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convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.210E-07, diffor: 0.000E+00, }
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etotal : -2.09313441E+00
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entropy : 0.00000000E+00
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fermie : 3.55003332E-01
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cartesian_stress_tensor: null
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pressure_GPa: null
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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cartesian_forces: null
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force_length_stats: {min: null, max: null, mean: null, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 0.89871207
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 27.382E-10; max= 92.103E-08
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reduced coordinates (array xred) for 1 atoms
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0.000000000000 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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length scales= 7.560000000000 7.560000000000 7.560000000000 bohr
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= 4.000579696940 4.000579696940 4.000579696940 angstroms
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prteigrs : about to open file t52_MPI1o_DS1_EIG
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Eigenvalues (hartree) for nkpt= 256 k points:
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kpt# 1, nband= 5, wtk= 0.00391, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
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-0.00639 0.55311 0.68397 0.74515 0.78858
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prteigrs : prtvol=0 or 1, do not print more k-points.
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Eigenvalues ( eV ) for nkpt= 256 k points:
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kpt# 1, nband= 5, wtk= 0.00391, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
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-0.17385 15.05102 18.61190 20.27644 21.45849
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prteigrs : prtvol=0 or 1, do not print more k-points.
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================================================================================
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== DATASET 2 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 256, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
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 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751
|
|
R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751
|
|
R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751
|
|
Unit cell volume ucvol= 1.0802030E+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= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t52_MPI1o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.12500 -0.37500 0.12500), residuals and eigenvalues=
|
|
1.67E-19 5.81E-19 4.37E-19 7.16E-19 9.70E-19
|
|
1.5875E-01 2.4082E-01 6.3846E-01 6.8449E-01 7.5387E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
prteigrs : nnsclo,ikpt= 20 2 max resid (excl. the buffer)= 5.25537E-08
|
|
prteigrs : nnsclo,ikpt= 20 4 max resid (excl. the buffer)= 4.28456E-07
|
|
prteigrs : nnsclo,ikpt= 20 40 max resid (excl. the buffer)= 1.69443E-09
|
|
prteigrs : nnsclo,ikpt= 20 67 max resid (excl. the buffer)= 4.05821E-09
|
|
prteigrs : nnsclo,ikpt= 20 70 max resid (excl. the buffer)= 3.75137E-08
|
|
prteigrs : nnsclo,ikpt= 20 72 max resid (excl. the buffer)= 9.21028E-07
|
|
prteigrs : nnsclo,ikpt= 20 74 max resid (excl. the buffer)= 1.89981E-09
|
|
prteigrs : nnsclo,ikpt= 20 75 max resid (excl. the buffer)= 1.51968E-08
|
|
prteigrs : nnsclo,ikpt= 20 108 max resid (excl. the buffer)= 8.70495E-08
|
|
prteigrs : nnsclo,ikpt= 20 109 max resid (excl. the buffer)= 7.85595E-08
|
|
prteigrs : nnsclo,ikpt= 20 114 max resid (excl. the buffer)= 1.94629E-08
|
|
prteigrs : nnsclo,ikpt= 20 127 max resid (excl. the buffer)= 4.97018E-08
|
|
prteigrs : nnsclo,ikpt= 20 128 max resid (excl. the buffer)= 1.54201E-07
|
|
prteigrs : nnsclo,ikpt= 20 133 max resid (excl. the buffer)= 2.29614E-07
|
|
prteigrs : nnsclo,ikpt= 20 136 max resid (excl. the buffer)= 5.74120E-08
|
|
prteigrs : nnsclo,ikpt= 20 141 max resid (excl. the buffer)= 6.26968E-07
|
|
prteigrs : nnsclo,ikpt= 20 143 max resid (excl. the buffer)= 4.09891E-10
|
|
prteigrs : nnsclo,ikpt= 20 169 max resid (excl. the buffer)= 4.95518E-08
|
|
prteigrs : nnsclo,ikpt= 20 187 max resid (excl. the buffer)= 1.08949E-07
|
|
prteigrs : nnsclo,ikpt= 20 192 max resid (excl. the buffer)= 1.17706E-08
|
|
prteigrs : nnsclo,ikpt= 20 224 max resid (excl. the buffer)= 4.12497E-08
|
|
prteigrs : nnsclo,ikpt= 20 238 max resid (excl. the buffer)= 2.71008E-07
|
|
prteigrs : nnsclo,ikpt= 20 253 max resid (excl. the buffer)= 2.10456E-08
|
|
prteigrs : nnsclo,ikpt= 20 256 max resid (excl. the buffer)= 1.57766E-08
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 20 was not enough non-SCF iterations to converge;
|
|
maximum residual= 9.210E-07 exceeds tolwfr= 1.000E-18
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.7800000, 3.7800000, ]
|
|
- [ 3.7800000, 0.0000000, 3.7800000, ]
|
|
- [ 3.7800000, 3.7800000, 0.0000000, ]
|
|
lattice_lengths: [ 5.34573, 5.34573, 5.34573, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0802030E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.210E-07, diffor: 0.000E+00, }
|
|
etotal : -2.09313441E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.55003332E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
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 0.89871207
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.665E-10; max= 92.103E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.560000000000 7.560000000000 7.560000000000 bohr
|
|
= 4.000579696940 4.000579696940 4.000579696940 angstroms
|
|
prteigrs : about to open file t52_MPI1o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 256 k points:
|
|
kpt# 1, nband= 5, wtk= 0.00391, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
|
|
0.15875 0.24082 0.63846 0.68449 0.75387
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 256 k points:
|
|
kpt# 1, nband= 5, wtk= 0.00391, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
|
|
4.31970 6.55309 17.37332 18.62587 20.51373
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
|
|
amu 2.69815390E+01
|
|
densty 1.20000000E+00
|
|
ecut 1.00000000E+01 Hartree
|
|
enunit 2
|
|
- fftalg 512
|
|
iscf -2
|
|
istatr 999
|
|
jdtset 1 2
|
|
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 3.75000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 1.25000000E-01
|
|
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
|
|
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 -1.25000000E-01 1.25000000E-01
|
|
5.00000000E-01 -1.25000000E-01 2.50000000E-01
|
|
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
|
|
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
|
|
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
-3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
-2.50000000E-01 3.75000000E-01 2.50000000E-01
|
|
-1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 1.25000000E-01
|
|
-3.75000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 3.75000000E-01
|
|
-1.25000000E-01 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt 3
|
|
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlen 3.02400000E+01
|
|
P mkmem 256
|
|
natom 1
|
|
nband 5
|
|
ndtset 2
|
|
ngfft 16 16 16
|
|
nkpt 256
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occopt 4
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 2.50000000E-01 -1.25000000E-01 1.25000000E-01
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
timopt 2
|
|
tolwfr 1.00000000E-18
|
|
typat 1
|
|
wtk 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391
|
|
outvars : Printing only first 50 k-points.
|
|
znucl 13.00000
|
|
|
|
================================================================================
|
|
|
|
- Total cpu time (s,m,h): 6.2 0.10 0.002
|
|
- Total wall clock time (s,m,h): 6.3 0.10 0.002
|
|
-
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the time and number of calls for node 0
|
|
-
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
|
|
- cpu_time = 6.2, wall_time = 6.3
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 3.746 60.0 3.761 59.9 87909 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.623 10.0 0.633 10.1 87909 -1.00 0.98 0.98
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.354 5.7 0.332 5.3 -1 -1.00 1.06 1.06
|
|
- projbd 0.318 5.1 0.320 5.1 126648 -1.00 0.99 0.99
|
|
- vtowfk(ssdiag) 0.207 3.3 0.206 3.3 -1 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 0.056 0.9 0.056 0.9 1 -1.00 1.00 1.00
|
|
- others (154) 0.122 2.0 0.153 2.4 -1 -1.00 0.80 0.80
|
|
-<END_TIMER>
|
|
-
|
|
- subtotal 5.426 87.0 5.462 86.9 0.99 0.99
|
|
|
|
- For major independent code sections, cpu and wall times (sec),
|
|
- as well as % of the total time and number of calls
|
|
|
|
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
|
|
- cpu_time = 6.2, wall_time = 6.3
|
|
-
|
|
- routine cpu % wall % number of calls Gflops Speedup Efficacity
|
|
- (-1=no count)
|
|
- fourwf%(pot) 3.746 60.0 3.761 59.9 87909 -1.00 1.00 1.00
|
|
- nonlop(apply) 0.623 10.0 0.633 10.1 87909 -1.00 0.98 0.98
|
|
- getghc(/=fourXX,nonlop,fock_XX) 0.354 5.7 0.332 5.3 -1 -1.00 1.06 1.06
|
|
- projbd 0.318 5.1 0.320 5.1 126648 -1.00 0.99 0.99
|
|
- vtowfk(ssdiag) 0.207 3.3 0.206 3.3 -1 -1.00 1.00 1.00
|
|
- get_dtsets_pspheads 0.056 0.9 0.056 0.9 1 -1.00 1.00 1.00
|
|
- others (154) 0.122 2.0 0.153 2.4 -1 -1.00 0.80 0.80
|
|
-<END_TIMER>
|
|
|
|
- subtotal 5.426 87.0 5.462 86.9 0.99 0.99
|
|
|
|
================================================================================
|
|
|
|
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] 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,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [3] Recent developments in the ABINIT software package.
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|
- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- 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,
|
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- 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:
|
|
-
|
|
- [4] 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
|
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-
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- Proc. 0 individual time (sec): cpu= 6.2 wall= 6.3
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================================================================================
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Calculation completed.
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.Delivered 53 WARNINGs and 6 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 6.2 wall= 6.3
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