mirror of https://github.com/abinit/abinit.git
1369 lines
73 KiB
Plaintext
1369 lines
73 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 19h31 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t72_MPI4/t72.abi
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- output file -> t72_MPI4.abo
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- root for input files -> t72_MPI4i
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- root for output files -> t72_MPI4o
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DATASET 1 : space group Fd -3 m (#227); 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 = 2
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lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 1
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mpw = 214 nfft = 5832 nkpt = 2
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================================================================================
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P This job should need less than 2.392 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.035 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); 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 = 2
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lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 105 mffmem = 1 mkmem = 2
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mpw = 222 nfft = 5832 nkpt = 6
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================================================================================
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P This job should need less than 2.741 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.136 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); 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 = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 100 mffmem = 1 mkmem = 2
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mpw = 137 nfft = 3375 nkpt = 6
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================================================================================
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P This job should need less than 2.346 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.256 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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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 = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 100 mffmem = 1 mkmem = 2
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mpw = 137 nfft = 3375 nkpt = 6
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================================================================================
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P This job should need less than 2.346 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.256 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 = 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 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
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amu 2.80855000E+01
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bdgw4 4 5
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diemac 1.20000000E+01
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ecut1 6.50000000E+00 Hartree
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ecut2 6.50000000E+00 Hartree
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ecut3 4.50000000E+00 Hartree
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ecut4 4.50000000E+00 Hartree
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ecuteps1 0.00000000E+00 Hartree
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ecuteps2 0.00000000E+00 Hartree
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ecuteps3 3.00000000E+00 Hartree
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ecuteps4 0.00000000E+00 Hartree
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ecutsigx1 0.00000000E+00 Hartree
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ecutsigx2 0.00000000E+00 Hartree
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ecutsigx3 0.00000000E+00 Hartree
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ecutsigx4 2.00000000E+00 Hartree
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ecutwfn1 0.00000000E+00 Hartree
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ecutwfn2 0.00000000E+00 Hartree
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ecutwfn3 4.50000000E+00 Hartree
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ecutwfn4 4.50000000E+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 0
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getden4 0
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getscr1 0
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getscr2 0
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getscr3 0
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getscr4 3
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getwfk1 0
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getwfk2 0
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getwfk3 -1
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getwfk4 2
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gw_icutcoul1 6
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gw_icutcoul2 6
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gw_icutcoul3 6
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gw_icutcoul4 3
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inclvkb 0
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iscf1 7
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iscf2 -2
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iscf3 7
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iscf4 7
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istwfk2 0 0 1 0 1 1
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istwfk3 0 0 1 0 1 1
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istwfk4 0 0 1 0 1 1
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jdtset 1 2 3 4
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-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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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt3 -2.50000000E-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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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt4 -2.50000000E-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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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.05224258E+01
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P mkmem1 1
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P mkmem2 2
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P mkmem3 2
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P mkmem4 2
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natom 2
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nband1 5
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nband2 105
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nband3 100
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nband4 100
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nbdbuf1 0
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nbdbuf2 5
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nbdbuf3 0
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nbdbuf4 0
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ndtset 4
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ngfft1 18 18 18
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ngfft2 18 18 18
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ngfft3 15 15 15
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ngfft4 15 15 15
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nkpt1 2
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nkpt2 6
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nkpt3 6
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nkpt4 6
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nkptgw1 0
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nkptgw2 0
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nkptgw3 0
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nkptgw4 1
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npweps1 0
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npweps2 0
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npweps3 65
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npweps4 0
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npwsigx1 0
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npwsigx2 0
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npwsigx3 0
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npwsigx4 27
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npwwfn1 0
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npwwfn2 0
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npwwfn3 137
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npwwfn4 137
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nstep 150
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 0
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optdriver3 3
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optdriver4 4
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ppmfrq1 0.00000000E+00 Hartree
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ppmfrq2 0.00000000E+00 Hartree
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ppmfrq3 6.13713734E-01 Hartree
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ppmfrq4 0.00000000E+00 Hartree
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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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shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
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shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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spgroup 227
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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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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolwfr 1.00000000E-18
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typat 1 1
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wtk1 0.75000 0.25000
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wtk2 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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wtk3 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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wtk4 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5653032254E+00 2.5653032254E+00 2.5653032254E+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 14.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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- --> not optimal distribution: autoparal keyword recommended in input file <--
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 214, }
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cutoff_energies: {ecut: 6.5, 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 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
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R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
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R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
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Unit cell volume ucvol= 2.7010716E+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= 18 18 18
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ecut(hartree)= 6.500 => boxcut(ratio)= 2.16822
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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/PseudosTM_pwteter/14si.pspnc
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
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- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
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- 14.00000 4.00000 940714 znucl, zion, pspdat
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1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 211.750 211.714
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 150, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-18, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8565532544025 -8.857E+00 1.859E-03 4.415E+00
|
|
ETOT 2 -8.8620480702422 -5.495E-03 3.062E-07 1.087E-01
|
|
ETOT 3 -8.8621141067978 -6.604E-05 6.972E-07 2.875E-03
|
|
ETOT 4 -8.8621153923541 -1.286E-06 2.025E-08 1.367E-05
|
|
ETOT 5 -8.8621153998349 -7.481E-09 2.262E-10 6.181E-09
|
|
ETOT 6 -8.8621153998378 -2.872E-12 3.074E-13 4.793E-11
|
|
ETOT 7 -8.8621153998378 -4.441E-14 9.215E-15 2.724E-13
|
|
ETOT 8 -8.8621153998378 3.553E-14 5.787E-17 1.973E-15
|
|
ETOT 9 -8.8621153998378 -5.329E-15 2.015E-18 6.772E-17
|
|
ETOT 10 -8.8621153998377 5.507E-14 3.221E-19 4.459E-18
|
|
|
|
At SCF step 10 max residual= 3.22E-19 < tolwfr= 1.00E-18 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.43731236E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.43731236E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.43731236E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1306065, 5.1306065, ]
|
|
- [ 5.1306065, 0.0000000, 5.1306065, ]
|
|
- [ 5.1306065, 5.1306065, 0.0000000, ]
|
|
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7010716E+02
|
|
convergence: {deltae: 5.507E-14, res2: 4.459E-18, residm: 3.221E-19, diffor: null, }
|
|
etotal : -8.86211540E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.86127700E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.43731236E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.43731236E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.43731236E-05, ]
|
|
pressure_GPa: -2.4823E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
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 1.68312532
|
|
2 2.00000 1.81549557
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 22.013E-20; max= 32.215E-20
|
|
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 1.35750000000000 1.35750000000000 1.35750000000000
|
|
|
|
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= 10.261212901569 10.261212901569 10.261212901569 bohr
|
|
= 5.430000000000 5.430000000000 5.430000000000 angstroms
|
|
prteigrs : about to open file t72_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18613 Average Vxc (hartree)= -0.35228
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12642 -0.02162 0.08221 0.13208 0.26692
|
|
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 : 3.01827143761746E+00
|
|
hartree : 5.51788605178695E-01
|
|
xc : -3.53468350508232E+00
|
|
Ewald energy : -8.39947182979608E+00
|
|
psp_core : 8.49363517018453E-02
|
|
local_psp : -2.48223626784727E+00
|
|
non_local_psp : 1.89927980838994E+00
|
|
total_energy : -8.86211539983774E+00
|
|
total_energy_eV : -2.41150423956602E+02
|
|
band_energy : 2.21110219267251E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.43731236E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.43731236E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.43731236E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.4823E+00 GPa]
|
|
- sigma(1 1)= 2.48234258E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.48234258E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.48234258E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 105, nsppol: 1, nspinor: 1, nspden: 1, mpw: 222, }
|
|
cutoff_energies: {ecut: 6.5, 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 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+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= 18 18 18
|
|
ecut(hartree)= 6.500 => boxcut(ratio)= 2.16822
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t72_MPI4o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 -0.25000 0.00000), residuals and eigenvalues=
|
|
6.16E-19 7.94E-21 2.39E-20 2.29E-19 7.14E-19 6.36E-21 9.82E-21 8.13E-21
|
|
6.23E-21 1.95E-20 5.55E-19 9.60E-21 1.37E-20 6.70E-21 1.46E-20 6.02E-20
|
|
2.77E-20 8.10E-21 7.47E-20 1.81E-19 1.40E-19 6.46E-19 6.17E-20 2.84E-20
|
|
8.91E-20 5.12E-20 1.98E-20 3.20E-20 2.01E-19 8.77E-20 5.82E-20 3.93E-20
|
|
1.16E-19 4.97E-19 2.04E-19 2.52E-20 1.29E-20 9.17E-21 1.53E-19 3.78E-19
|
|
7.28E-20 9.26E-20 2.49E-19 2.25E-19 1.95E-19 3.16E-19 9.42E-19 5.61E-19
|
|
5.81E-19 2.53E-19 3.34E-19 7.21E-19 4.33E-19 8.04E-20 3.98E-20 1.39E-19
|
|
1.14E-19 3.17E-19 6.38E-19 4.10E-19 1.21E-19 7.03E-19 5.30E-20 5.14E-19
|
|
4.73E-19 2.67E-19 8.72E-19 3.50E-20 5.46E-20 4.94E-19 3.76E-20 7.59E-19
|
|
4.49E-20 1.01E-19 1.52E-19 5.76E-19 6.10E-19 1.80E-19 1.62E-19 7.63E-19
|
|
1.67E-19 2.81E-19 8.88E-19 5.05E-19 8.28E-19 9.87E-19 7.89E-19 7.02E-19
|
|
2.28E-19 4.52E-19 5.66E-19 2.53E-19 6.46E-19 3.50E-19 3.44E-19 4.99E-19
|
|
5.57E-19 8.45E-19 5.19E-19 7.09E-19 2.64E-12 1.77E-09 5.68E-08 3.92E-17
|
|
1.30E-05
|
|
-1.8708E-01 8.3831E-02 1.4384E-01 1.4384E-01 2.5215E-01 3.2649E-01
|
|
4.2473E-01 4.2473E-01 5.0327E-01 5.5179E-01 6.2197E-01 6.9234E-01
|
|
6.9234E-01 7.1597E-01 8.5084E-01 8.5084E-01 9.0139E-01 9.5096E-01
|
|
9.8274E-01 1.1360E+00 1.1868E+00 1.2229E+00 1.2229E+00 1.2932E+00
|
|
1.2932E+00 1.3168E+00 1.3198E+00 1.4910E+00 1.5200E+00 1.5373E+00
|
|
1.5373E+00 1.5830E+00 1.5830E+00 1.5987E+00 1.6469E+00 1.6642E+00
|
|
1.7129E+00 1.7129E+00 1.7397E+00 1.8213E+00 1.8213E+00 1.8347E+00
|
|
1.8732E+00 1.9514E+00 1.9514E+00 1.9541E+00 2.0338E+00 2.0349E+00
|
|
2.0804E+00 2.0932E+00 2.0941E+00 2.0941E+00 2.2480E+00 2.2958E+00
|
|
2.3343E+00 2.3343E+00 2.4833E+00 2.4961E+00 2.4961E+00 2.5032E+00
|
|
2.5335E+00 2.5460E+00 2.5478E+00 2.5478E+00 2.6403E+00 2.6890E+00
|
|
2.7035E+00 2.7035E+00 2.7139E+00 2.7978E+00 2.8283E+00 2.8283E+00
|
|
2.8346E+00 2.9185E+00 2.9185E+00 2.9636E+00 2.9709E+00 3.0023E+00
|
|
3.0579E+00 3.0785E+00 3.0785E+00 3.1579E+00 3.2017E+00 3.2017E+00
|
|
3.2242E+00 3.2556E+00 3.3305E+00 3.3305E+00 3.3768E+00 3.4238E+00
|
|
3.4238E+00 3.4509E+00 3.4834E+00 3.5342E+00 3.5342E+00 3.5435E+00
|
|
3.5837E+00 3.5927E+00 3.5981E+00 3.5981E+00 3.6630E+00 3.6845E+00
|
|
3.7101E+00 3.7120E+00 3.7125E+00
|
|
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, 5.1306065, 5.1306065, ]
|
|
- [ 5.1306065, 0.0000000, 5.1306065, ]
|
|
- [ 5.1306065, 5.1306065, 0.0000000, ]
|
|
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7010716E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.949E-19, diffor: 0.000E+00, }
|
|
etotal : -8.86211540E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.86127700E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
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 1.68312532
|
|
2 2.00000 1.81549557
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.060E-20; max= 99.491E-20
|
|
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 1.35750000000000 1.35750000000000 1.35750000000000
|
|
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
|
|
= 5.430000000000 5.430000000000 5.430000000000 angstroms
|
|
prteigrs : about to open file t72_MPI4o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband=105, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.18708 0.08383 0.14384 0.14384 0.25215 0.32649 0.42473 0.42473
|
|
0.50327 0.55179 0.62197 0.69234 0.69234 0.71597 0.85084 0.85084
|
|
0.90139 0.95096 0.98274 1.13600 1.18681 1.22287 1.22287 1.29319
|
|
1.29319 1.31683 1.31980 1.49104 1.52001 1.53734 1.53734 1.58296
|
|
1.58296 1.59868 1.64686 1.66424 1.71286 1.71286 1.73973 1.82131
|
|
1.82131 1.83465 1.87324 1.95141 1.95141 1.95414 2.03376 2.03486
|
|
2.08044 2.09319 2.09407 2.09407 2.24803 2.29579 2.33426 2.33426
|
|
2.48333 2.49608 2.49608 2.50318 2.53351 2.54601 2.54777 2.54777
|
|
2.64026 2.68902 2.70346 2.70346 2.71390 2.79779 2.82833 2.82833
|
|
2.83459 2.91854 2.91854 2.96355 2.97093 3.00233 3.05790 3.07845
|
|
3.07845 3.15794 3.20171 3.20171 3.22421 3.25562 3.33047 3.33047
|
|
3.37678 3.42376 3.42376 3.45089 3.48342 3.53423 3.53423 3.54347
|
|
3.58366 3.59273 3.59814 3.59814 3.66296 3.68454 3.71006 3.71202
|
|
3.71247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 137, }
|
|
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
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)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
|
|
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
|
|
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
|
|
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~24
|
|
|
|
Number of electrons calculated from density = 7.9948; Expected = 8.0000
|
|
average of density, n = 0.029598
|
|
r_s = 2.0055
|
|
omega_plasma = 16.5955 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -18.915 0.000 -0.255 -0.000 -0.255 -0.000 -0.255 -0.000
|
|
-0.000 0.000 -5.072 -0.000 -0.355 -0.000 -0.355 -0.000 -0.355
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.794 -0.000 -0.067 -0.000 -0.067 -0.000 -0.067 -0.000
|
|
-0.000 0.000 -0.998 0.000 -0.123 0.000 -0.123 -0.000 -0.123
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 28.5773
|
|
dielectric constant without local fields = 31.4766
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 90.36 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.035 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
0.035 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.445 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
0.000 0.008 0.008 -0.024 -0.024 0.024 0.024 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.445 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
0.000 -0.008 -0.008 0.024 0.024 -0.024 -0.024 0.008 0.008
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -18.282 -3.196 -1.172 -1.172 -3.196 -1.172 -3.196 -3.196 -1.172
|
|
0.000 -3.196 1.172 -1.172 3.196 -1.172 3.196 -3.196 1.172
|
|
|
|
2 -3.196 -18.172 -0.000 -0.085 -0.000 -0.086 -0.000 -0.054 -0.000
|
|
3.196 0.000 -2.530 0.000 0.493 0.000 0.493 -0.000 -0.337
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.386 -0.922 -0.225 -0.225 -0.922 -0.225 -0.922 -0.922 -0.225
|
|
0.000 -0.922 0.225 -0.225 0.922 -0.225 0.922 -0.922 0.225
|
|
|
|
2 -0.922 -8.933 -0.000 -0.068 0.000 -0.068 -0.000 0.074 -0.000
|
|
0.922 0.000 -0.554 -0.000 -0.041 0.000 -0.041 -0.000 -0.057
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.78 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.250000, 0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.736 -2.519 0.453 -2.344 -2.344 0.453 -2.519 -2.344 -2.344
|
|
0.000 -2.519 -0.453 -2.344 2.344 0.453 2.519 -2.344 2.344
|
|
|
|
2 -2.519 -18.247 0.000 -0.477 0.000 -0.163 0.000 -0.477 -0.000
|
|
2.519 0.000 -3.372 -0.000 0.054 0.000 0.269 0.000 0.054
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.578 -0.731 0.254 -0.415 -0.415 0.254 -0.731 -0.415 -0.415
|
|
0.000 -0.731 -0.254 -0.415 0.415 0.254 0.731 -0.415 0.415
|
|
|
|
2 -0.731 -8.912 0.000 -0.004 -0.000 -0.060 0.000 -0.004 0.000
|
|
0.731 0.000 -0.779 -0.000 -0.055 -0.000 -0.054 0.000 -0.055
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 92.11 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.000000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.602 -2.013 -2.677 -2.013 -2.677 -2.013 -2.677 -2.260 3.132
|
|
0.000 -2.013 2.677 -2.013 2.677 -2.013 2.677 -2.260 -3.132
|
|
|
|
2 -2.013 -20.441 -0.000 0.105 -0.000 0.105 -0.000 0.208 -0.000
|
|
2.013 0.000 -2.696 -0.000 0.174 -0.000 0.174 -0.000 -0.918
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.528 -0.345 -0.718 -0.345 -0.718 -0.345 -0.718 -0.916 0.537
|
|
0.000 -0.345 0.718 -0.345 0.718 -0.345 0.718 -0.916 -0.537
|
|
|
|
2 -0.345 -7.593 -0.000 -0.156 -0.000 -0.156 0.000 0.017 -0.000
|
|
0.345 0.000 -0.625 -0.000 -0.044 -0.000 -0.044 -0.000 -0.101
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 91.93 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000,-0.250000, 0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -19.563 -2.996 -1.369 -3.042 -2.474 -2.474 -3.042 -1.369 -2.996
|
|
0.000 -2.996 1.369 -3.042 2.474 -2.474 3.042 -1.369 2.996
|
|
|
|
2 -2.996 -16.660 0.000 0.211 0.000 0.432 0.000 -0.358 -0.000
|
|
2.996 0.000 -2.490 -0.000 0.176 -0.000 0.284 0.000 0.014
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.062 -1.056 -0.045 -0.908 -0.629 -0.629 -0.908 -0.045 -1.056
|
|
0.000 -1.056 0.045 -0.908 0.629 -0.629 0.908 -0.045 1.056
|
|
|
|
2 -1.056 -8.823 -0.000 0.078 0.000 0.022 0.000 -0.022 -0.000
|
|
1.056 0.000 -0.487 -0.000 -0.038 -0.000 -0.040 0.000 -0.063
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 91.76 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = ( 0.000000,-0.250000,-0.250000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.832 -2.300 -0.061 -0.061 -2.300 -2.300 -0.061 -0.061 -2.300
|
|
0.000 -2.300 0.061 -0.061 2.300 -2.300 0.061 -0.061 2.300
|
|
|
|
2 -2.300 -19.152 0.000 -0.599 -0.000 -0.543 -0.000 -0.599 -0.000
|
|
2.300 0.000 -3.497 0.000 0.108 0.000 -0.435 -0.000 0.108
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.422 -0.450 0.090 0.090 -0.450 -0.450 0.090 0.090 -0.450
|
|
0.000 -0.450 -0.090 0.090 0.450 -0.450 -0.090 0.090 0.450
|
|
|
|
2 -0.450 -8.610 -0.000 -0.079 -0.000 -0.009 -0.000 -0.079 -0.000
|
|
0.450 0.000 -0.867 0.000 -0.066 0.000 -0.099 -0.000 -0.066
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 92.90 [%]
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 137, }
|
|
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
|
|
|
|
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)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
|
|
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
|
|
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
|
|
Unit cell volume ucvol= 2.7010716E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
|
|
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
|
|
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
|
|
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 12x 12x 12
|
|
total number of points = 1728
|
|
|
|
Number of electrons calculated from density = 7.9948; Expected = 8.0000
|
|
average of density, n = 0.029598
|
|
r_s = 2.0055
|
|
omega_plasma = 16.5955 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.5233 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.5903 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 27
|
|
number of plane-waves for SigmaC and W 27
|
|
number of plane-waves for wavefunctions 137
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 6
|
|
number of q-points in IBZ 6
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 32
|
|
number of q-points in BZ 32
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 65
|
|
dimension of the eps^-1 matrix used 27
|
|
number of plane-waves for wavefunctions 137
|
|
number of bands 100
|
|
number of q-points in IBZ 6
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 4, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.523
|
|
QP_gap : 2.841
|
|
Delta_QP_KS: 0.318
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 5.851 -11.216 -11.952 1.410 0.789 -0.267 -10.684 0.532 6.384
|
|
3 5.851 -11.216 -11.952 1.410 0.789 -0.267 -10.684 0.532 6.384
|
|
4 5.851 -11.216 -11.952 1.410 0.789 -0.267 -10.684 0.532 6.384
|
|
5 8.374 -10.011 -5.061 -3.868 0.786 -0.273 -9.161 0.850 9.224
|
|
6 8.374 -10.011 -5.061 -3.868 0.786 -0.273 -9.161 0.850 9.224
|
|
7 8.374 -10.011 -5.061 -3.868 0.786 -0.273 -9.161 0.850 9.224
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw4 4 5
|
|
diemac 1.20000000E+01
|
|
ecut1 6.50000000E+00 Hartree
|
|
ecut2 6.50000000E+00 Hartree
|
|
ecut3 4.50000000E+00 Hartree
|
|
ecut4 4.50000000E+00 Hartree
|
|
ecuteps1 0.00000000E+00 Hartree
|
|
ecuteps2 0.00000000E+00 Hartree
|
|
ecuteps3 3.00000000E+00 Hartree
|
|
ecuteps4 0.00000000E+00 Hartree
|
|
ecutsigx1 0.00000000E+00 Hartree
|
|
ecutsigx2 0.00000000E+00 Hartree
|
|
ecutsigx3 0.00000000E+00 Hartree
|
|
ecutsigx4 2.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 0.00000000E+00 Hartree
|
|
ecutwfn3 4.50000000E+00 Hartree
|
|
ecutwfn4 4.50000000E+00 Hartree
|
|
etotal1 -8.8621153998E+00
|
|
etotal3 0.0000000000E+00
|
|
etotal4 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 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 0
|
|
getden4 0
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 0
|
|
getscr4 3
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 -1
|
|
getwfk4 2
|
|
gw_icutcoul1 6
|
|
gw_icutcoul2 6
|
|
gw_icutcoul3 6
|
|
gw_icutcoul4 3
|
|
inclvkb 0
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 7
|
|
iscf4 7
|
|
istwfk2 0 0 1 0 1 1
|
|
istwfk3 0 0 1 0 1 1
|
|
istwfk4 0 0 1 0 1 1
|
|
jdtset 1 2 3 4
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-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
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt3 -2.50000000E-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
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt4 -2.50000000E-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
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.05224258E+01
|
|
P mkmem1 1
|
|
P mkmem2 2
|
|
P mkmem3 2
|
|
P mkmem4 2
|
|
natom 2
|
|
nband1 5
|
|
nband2 105
|
|
nband3 100
|
|
nband4 100
|
|
nbdbuf1 0
|
|
nbdbuf2 5
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
ndtset 4
|
|
ngfft1 18 18 18
|
|
ngfft2 18 18 18
|
|
ngfft3 15 15 15
|
|
ngfft4 15 15 15
|
|
nkpt1 2
|
|
nkpt2 6
|
|
nkpt3 6
|
|
nkpt4 6
|
|
nkptgw1 0
|
|
nkptgw2 0
|
|
nkptgw3 0
|
|
nkptgw4 1
|
|
npweps1 0
|
|
npweps2 0
|
|
npweps3 65
|
|
npweps4 0
|
|
npwsigx1 0
|
|
npwsigx2 0
|
|
npwsigx3 0
|
|
npwsigx4 27
|
|
npwwfn1 0
|
|
npwwfn2 0
|
|
npwwfn3 137
|
|
npwwfn4 137
|
|
nstep 150
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 3
|
|
optdriver4 4
|
|
ppmfrq1 0.00000000E+00 Hartree
|
|
ppmfrq2 0.00000000E+00 Hartree
|
|
ppmfrq3 6.13713734E-01 Hartree
|
|
ppmfrq4 0.00000000E+00 Hartree
|
|
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
|
|
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
spgroup 227
|
|
strten1 8.4373123604E-05 8.4373123604E-05 8.4373123604E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr 1.00000000E-18
|
|
typat 1 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
wtk3 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
wtk4 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] 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
|
|
-
|
|
- [3] 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:
|
|
-
|
|
- [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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 3.5 wall= 3.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 13.9 wall= 14.1
|