mirror of https://github.com/abinit/abinit.git
1154 lines
69 KiB
Plaintext
1154 lines
69 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 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t36/t36.abi
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- output file -> t36.abo
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- root for input files -> t36i
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- root for output files -> t36o
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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 = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 8
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mpw = 200 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 4.729 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.197 Mbytes ; DEN or POT disk file : 0.107 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 = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 8
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mpw = 200 nfft = 4096 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 4.729 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.197 Mbytes ; DEN or POT disk file : 0.107 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 = 17 lmnmax = 13
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lnmax = 5 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 64
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mpw = 200 nfft = 4096 nkpt = 64
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 7.239 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.565 Mbytes ; DEN or POT disk file : 0.107 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 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
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amu 2.80855000E+01
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ecut 6.00000000E+00 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 -1
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getwfk3 -1
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istwfk1 2 0 3 0 0 0 7 0
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istwfk2 2 0 3 0 0 0 7 0
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istwfk3 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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outvar_i_n : Printing only first 50 k-points.
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ixc 7
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jdtset 1 2 3
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kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 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 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-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 0.00000000E+00
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0.00000000E+00 -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 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 -2.50000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 1
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kptopt3 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.89913780E+01
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P mkmem1 8
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P mkmem2 8
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P mkmem3 64
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natom 2
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nband1 8
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nband2 8
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nband3 8
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ndtset 3
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt1 8
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nkpt2 8
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nkpt3 64
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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 0.000000
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0.000000 0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 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
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optdriver1 0
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optdriver2 8
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optdriver3 0
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pawecutdg 1.20000000E+01 Hartree
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prtwf_full1 1
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prtwf_full2 0
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prtwf_full3 0
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 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-12
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typat 1 1
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useylm 1
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wfk_task1 0
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wfk_task2 1
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wfk_task3 0
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wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5625000000E+00 2.5625000000E+00 2.5625000000E+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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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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cutoff_energies: {ecut: 6.0, pawecutdg: 12.0, }
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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: 17, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
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R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
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R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
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Unit cell volume ucvol= 2.6922266E+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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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 6.000 => boxcut(ratio)= 2.00203
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 12.000 => boxcut(ratio)= 2.12347
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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/Si-LDA.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
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- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
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- 14.00000 4.00000 20070412 znucl, zion, pspdat
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7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
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Spheres core radius: rc_sph= 2.00437498
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.68697669E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 188.109 188.013
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -7.9837809461200 -7.984E+00 6.172E-02 1.655E+00
|
|
ETOT 2 -8.0257893907214 -4.201E-02 6.036E-02 3.173E-01
|
|
ETOT 3 -8.0210707436092 4.719E-03 6.381E-04 5.151E-03
|
|
ETOT 4 -8.0211494041820 -7.866E-05 2.148E-05 1.562E-03
|
|
ETOT 5 -8.0211640750570 -1.467E-05 3.325E-06 3.764E-05
|
|
ETOT 6 -8.0211635378701 5.372E-07 1.434E-06 2.652E-06
|
|
ETOT 7 -8.0211634931976 4.467E-08 4.952E-07 7.343E-09
|
|
ETOT 8 -8.0211634937364 -5.388E-10 2.814E-07 1.012E-09
|
|
ETOT 9 -8.0211634937419 -5.461E-12 9.710E-08 9.643E-11
|
|
ETOT 10 -8.0211634937420 -1.084E-13 5.543E-08 4.081E-12
|
|
ETOT 11 -8.0211634937420 -1.066E-14 1.890E-08 1.215E-13
|
|
ETOT 12 -8.0211634937419 9.770E-14 1.088E-08 4.374E-15
|
|
ETOT 13 -8.0211634937420 -7.461E-14 3.675E-09 1.925E-15
|
|
ETOT 14 -8.0211634937420 -3.020E-14 2.129E-09 2.004E-17
|
|
ETOT 15 -8.0211634937418 1.723E-13 7.144E-10 1.679E-20
|
|
ETOT 16 -8.0211634937420 -1.794E-13 4.157E-10 1.828E-21
|
|
ETOT 17 -8.0211634937420 -8.882E-15 1.389E-10 4.046E-22
|
|
ETOT 18 -8.0211634937419 1.172E-13 8.105E-11 5.226E-21
|
|
ETOT 19 -8.0211634937419 -7.105E-15 2.699E-11 2.446E-21
|
|
ETOT 20 -8.0211634937420 -6.928E-14 1.579E-11 1.317E-21
|
|
ETOT 21 -8.0211634937421 -8.527E-14 5.245E-12 3.929E-22
|
|
ETOT 22 -8.0211634937421 -1.776E-15 3.072E-12 1.090E-23
|
|
ETOT 23 -8.0211634937420 9.415E-14 9.759E-13 1.374E-21
|
|
|
|
At SCF step 23 max residual= 9.76E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.01276006E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.01276006E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.01276006E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1250000, 5.1250000, ]
|
|
- [ 5.1250000, 0.0000000, 5.1250000, ]
|
|
- [ 5.1250000, 5.1250000, 0.0000000, ]
|
|
lattice_lengths: [ 7.24784, 7.24784, 7.24784, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6922266E+02
|
|
convergence: {deltae: 9.415E-14, res2: 1.374E-21, residm: 9.759E-13, diffor: null, }
|
|
etotal : -8.02116349E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.99747219E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.01276006E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.01276006E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.01276006E-05, ]
|
|
pressure_GPa: -8.8638E-01
|
|
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 2.00437 1.80872997
|
|
2 2.00437 1.80872997
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.210989671831678
|
|
Compensation charge over fine fft grid = -0.210991524272781
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.46678 -1.45846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.45846 3.54289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 ...
|
|
0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00032 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00032 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 ...
|
|
0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 -0.00092 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 -0.00092 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 -0.01161 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 -0.01161 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01162 0.00000 ...
|
|
0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01161 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
0.46678 -1.45846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.45846 3.54289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 ...
|
|
0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 -0.00032 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 -0.00032 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 ...
|
|
0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00092 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00092 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 -0.01161 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 -0.01161 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01162 0.00000 ...
|
|
0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01161 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.47679 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00019 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.00000 0.00000 0.00000 0.00000 0.15415 ...
|
|
0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.15415 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.15415 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00130 ...
|
|
0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00130 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.03511 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.03511 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 ...
|
|
0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.47679 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00019 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15415 ...
|
|
0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 -0.15415 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 -0.15415 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 ...
|
|
0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 -0.00130 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 -0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.03511 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.03511 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 ...
|
|
0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.066E-14; max= 97.595E-14
|
|
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 1.35601659701187 1.35601659701187 1.35601659701187
|
|
|
|
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= 10.250000000000 10.250000000000 10.250000000000 bohr
|
|
= 5.424066388047 5.424066388047 5.424066388047 angstroms
|
|
prteigrs : about to open file t36o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.19975 Average Vxc (hartree)= -0.33826
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.24041 0.19975 0.19975 0.19975 0.29197 0.29197 0.29197 0.32247
|
|
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 : 3.02200397831809E+00
|
|
hartree : 5.53103247090855E-01
|
|
xc : -2.48116223274212E+00
|
|
Ewald energy : -8.40866036158725E+00
|
|
psp_core : 2.11236928341133E-01
|
|
local_psp : -2.52459626091220E+00
|
|
spherical_terms : 1.60691120776732E+00
|
|
total_energy : -8.02116349372416E+00
|
|
total_energy_eV : -2.18266958831547E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.08809370446673E-01
|
|
Ewald energy : -8.40866036158725E+00
|
|
psp_core : 2.11236928341133E-01
|
|
xc_dc : 1.15483453424051E-01
|
|
spherical_terms : -4.80328843665818E-02
|
|
total_energy_dc : -8.02116349374198E+00
|
|
total_energy_dc_eV : -2.18266958832032E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.01276006E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.01276006E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.01276006E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.8638E-01 GPa]
|
|
- sigma(1 1)= 8.86384464E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.86384464E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.86384464E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 8, wfk_task: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
- Reading GS states from WFK file: t36o_DS1_WFK
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: 12.0, }
|
|
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: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610
|
|
R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610
|
|
R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610
|
|
Unit cell volume ucvol= 2.6922266E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00203
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.12347
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t36o_DS2_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 188.109 188.013
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -8.0211634937401 -8.021E+00 9.759E-13 1.186E-22
|
|
|
|
At SCF step 1 max residual= 9.76E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.01276006E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.01276006E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.01276006E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1250000, 5.1250000, ]
|
|
- [ 5.1250000, 0.0000000, 5.1250000, ]
|
|
- [ 5.1250000, 5.1250000, 0.0000000, ]
|
|
lattice_lengths: [ 7.24784, 7.24784, 7.24784, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6922266E+02
|
|
convergence: {deltae: -8.021E+00, res2: 1.186E-22, residm: 9.759E-13, diffor: null, }
|
|
etotal : -8.02116349E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.99747219E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.01276006E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.01276006E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.01276006E-05, ]
|
|
pressure_GPa: -8.8638E-01
|
|
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 2.00437 1.80872997
|
|
2 2.00437 1.80872997
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.210989671834735
|
|
Compensation charge over fine fft grid = -0.210991524271680
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.46678 -1.45846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.45846 3.54289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 ...
|
|
0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00032 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00032 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 ...
|
|
0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 -0.00092 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 -0.00092 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 -0.01161 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 -0.01161 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01162 0.00000 ...
|
|
0.00000 0.00000 0.00032 0.00000 0.00000 -0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01161 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
0.46678 -1.45846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-1.45846 3.54289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 ...
|
|
0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 -0.00032 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11637 0.00000 0.00000 -0.36663 0.00000 -0.00032 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 ...
|
|
0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00092 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.36663 0.00000 0.00000 1.19708 0.00000 0.00092 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 -0.01161 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 -0.01161 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01162 0.00000 ...
|
|
0.00000 0.00000 -0.00032 0.00000 0.00000 0.00092 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01161 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.47679 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00019 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.00000 0.00000 0.00000 0.00000 0.15415 ...
|
|
0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.15415 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.15415 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00130 ...
|
|
0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00130 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.03511 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.03511 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 ...
|
|
0.00000 0.00000 0.15415 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.47679 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00019 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15415 ...
|
|
0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 -0.15415 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.11754 0.00000 0.00000 0.00971 0.00000 -0.15415 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 ...
|
|
0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 -0.00130 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00971 0.00000 0.00000 0.00013 0.00000 -0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.03511 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.03511 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00974 0.00000 ...
|
|
0.00000 0.00000 -0.15415 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.03511 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 37.102E-14; max= 97.594E-14
|
|
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 1.35601659701187 1.35601659701187 1.35601659701187
|
|
|
|
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= 10.250000000000 10.250000000000 10.250000000000 bohr
|
|
= 5.424066388047 5.424066388047 5.424066388047 angstroms
|
|
prteigrs : about to open file t36o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.19975 Average Vxc (hartree)= -0.33826
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.24041 0.19975 0.19975 0.19975 0.29197 0.29197 0.29197 0.32247
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.02200397831504E+00
|
|
hartree : 5.53103247106413E-01
|
|
xc : -2.48116223274818E+00
|
|
Ewald energy : -8.40866036158725E+00
|
|
psp_core : 2.11236928341133E-01
|
|
local_psp : -2.52459626095478E+00
|
|
spherical_terms : 1.60691120778253E+00
|
|
total_energy : -8.02116349374509E+00
|
|
total_energy_eV : -2.18266958832116E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.08809370470166E-01
|
|
Ewald energy : -8.40866036158725E+00
|
|
psp_core : 2.11236928341133E-01
|
|
xc_dc : 1.15483453410135E-01
|
|
spherical_terms : -4.80328843742339E-02
|
|
total_energy_dc : -8.02116349374005E+00
|
|
total_energy_dc_eV : -2.18266958831979E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.01276006E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.01276006E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.01276006E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.8638E-01 GPa]
|
|
- sigma(1 1)= 8.86384462E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.86384462E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.86384462E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal1 -8.0211634937E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 -8.0211634937E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
istwfk1 2 0 3 0 0 0 7 0
|
|
istwfk2 2 0 3 0 0 0 7 0
|
|
istwfk3 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
ixc 7
|
|
jdtset 1 2 3
|
|
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 -2.50000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 3
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.89913780E+01
|
|
P mkmem1 8
|
|
P mkmem2 8
|
|
P mkmem3 64
|
|
natom 2
|
|
nband1 8
|
|
nband2 8
|
|
nband3 8
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt1 8
|
|
nkpt2 8
|
|
nkpt3 64
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 8
|
|
optdriver3 0
|
|
pawecutdg 1.20000000E+01 Hartree
|
|
prtwf_full1 1
|
|
prtwf_full2 0
|
|
prtwf_full3 0
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 227
|
|
strten1 3.0127600650E-05 3.0127600650E-05 3.0127600650E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 3.0127600591E-05 3.0127600591E-05 3.0127600591E-05
|
|
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-12
|
|
typat 1 1
|
|
useylm 1
|
|
wfk_task1 0
|
|
wfk_task2 1
|
|
wfk_task3 0
|
|
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3560165970E+00 1.3560165970E+00 1.3560165970E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5625000000E+00 2.5625000000E+00 2.5625000000E+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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
|