mirror of https://github.com/abinit/abinit.git
377 lines
24 KiB
Plaintext
377 lines
24 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t22/t22.abi
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- output file -> t22.abo
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- root for input files -> t22i
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- root for output files -> t22o
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DATASET 1 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 17 lmnmax = 18
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 26 mffmem = 1 mkmem = 1
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mpw = 5 nfft = 432 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 16 nfftf = 1024
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================================================================================
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P This job should need less than 3.128 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 26 mffmem = 1 mkmem = 1
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mpw = 5 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 15 nfftf = 3375
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================================================================================
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P This job should need less than 3.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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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 = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 26 mffmem = 1 mkmem = 1
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mpw = 5 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 15 nfftf = 3375
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================================================================================
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P This job should need less than 3.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type IV
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Fedorov space group R-3 m (#166)
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Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 7 xclevel = 1
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- mband = 26 mffmem = 1 mkmem = 1
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mpw = 5 nfft = 1000 nkpt = 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 15 nfftf = 3375
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================================================================================
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P This job should need less than 3.979 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 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 = 10
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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 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
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amu 5.86900000E+01 1.59994000E+01
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ecut 1.00000000E+00 Hartree
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- fftalg 512
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istwfk 9
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ixc 7
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jdtset 1 2 3 4
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 5.60028571E+00
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P mkmem 1
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natom 4
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nband 26
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ndtset 4
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ngfft1 6 6 12
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ngfft2 10 10 10
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ngfft3 10 10 10
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ngfft4 10 10 10
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ngfftdg1 8 8 16
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ngfftdg2 15 15 15
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ngfftdg3 15 15 15
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ngfftdg4 15 15 15
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nkpt 1
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nspden 2
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nstep 1
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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 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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occopt 7
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pawecutdg 2.00000000E+00 Hartree
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prtvol -1
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rprim1 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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1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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rprim2 1.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 1.0000000000E+00
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rprim3 1.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 1.0000000000E+00
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rprim4 1.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 1.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 1.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 166
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spinat1 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat3 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat4 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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symafm1 1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1
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symafm2 1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1 1 -1 1 -1 1 -1
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1 -1 1 -1
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symafm3 1 1 1 1 1 1 1 1 1 1
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1 1 -1 -1 -1 -1 -1 -1 -1 -1
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-1 -1 -1 -1
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symafm4 1 1 1 1 1 1 1 1 1 1
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1 1 -1 -1 -1 -1 -1 -1 -1 -1
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-1 -1 -1 -1
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symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
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0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
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1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
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-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
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-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
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1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
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-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
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1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
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symrel2 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
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0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
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-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
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0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
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0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
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symrel3 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1
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1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1
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symrel4 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1
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1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0
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-1 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0
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0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1
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tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
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tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tolvrs 1.00000000E-08
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tsmear 5.00000000E-03 Hartree
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typat1 1 1 2 2
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typat2 1 1 2 2
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typat3 1 2 2 1
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typat4 1 2 2 1
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useylm 1
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xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
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xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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4.1910834920E+00 4.1910834920E+00 4.1910834920E+00
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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6.2866252380E+00 6.2866252380E+00 6.2866252380E+00
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xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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6.2866252380E+00 6.2866252380E+00 6.2866252380E+00
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4.1910834920E+00 4.1910834920E+00 4.1910834920E+00
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xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
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6.2866252380E+00 6.2866252380E+00 6.2866252380E+00
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4.1910834920E+00 4.1910834920E+00 4.1910834920E+00
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xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
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xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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7.9200000000E+00 7.9200000000E+00 7.9200000000E+00
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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1.1880000000E+01 1.1880000000E+01 1.1880000000E+01
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xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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1.1880000000E+01 1.1880000000E+01 1.1880000000E+01
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7.9200000000E+00 7.9200000000E+00 7.9200000000E+00
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xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
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1.1880000000E+01 1.1880000000E+01 1.1880000000E+01
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7.9200000000E+00 7.9200000000E+00 7.9200000000E+00
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xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
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5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
xred4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip driver
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 0.4 wall= 0.4
|