mirror of https://github.com/abinit/abinit.git
325 lines
20 KiB
Plaintext
325 lines
20 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t21/t21.abi
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- output file -> t21.abo
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- root for input files -> t21i
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- root for output files -> t21o
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DATASET 1 : space group P4_1 (# 76); Bravais tP (primitive tetrag.)
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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 = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 3 mffmem = 1 mkmem = 1
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mpw = 9 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 0.555 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 2 : space group P3_1 1 2 (#151); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 3 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 0.548 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 3 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
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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 = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 3 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 0.548 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 4 : space group P6_1 2 2 (#178); Bravais hP (primitive hexag.)
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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 = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 0.573 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 5 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 0.573 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 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 6.0000000000E+00 6.0000000000E+00 1.0000000000E+01 Bohr
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amu 1.00794000E+00
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ecut 1.00000000E+00 Hartree
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- fftalg 512
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istwfk 2
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jdtset 1 2 3 4 5
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kptopt 0
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P mkmem 1
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natom1 4
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natom2 3
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natom3 3
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natom4 6
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natom5 6
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nband1 3
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nband2 3
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nband3 3
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nband4 4
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nband5 4
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ndtset 5
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ngfft 6 6 10
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nkpt 1
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nline 1
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nstep 1
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nsym1 4
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nsym2 6
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nsym3 6
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nsym4 12
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nsym5 12
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ntypat 1
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occ1 2.000000 2.000000 0.000000
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occ2 2.000000 1.000000 0.000000
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occ3 2.000000 1.000000 0.000000
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occ4 2.000000 2.000000 2.000000 0.000000
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occ5 2.000000 2.000000 2.000000 0.000000
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prtvol -1
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rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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spgroup1 76
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spgroup2 151
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spgroup3 152
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spgroup4 178
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spgroup5 180
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symafm1 1 1 1 1
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symafm2 1 1 1 1 1 1
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symafm3 1 1 1 1 1 1
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symafm4 1 1 1 1 1 1 1 1 1 1
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1 1
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symafm5 1 1 1 1 1 1 1 1 1 1
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1 1
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symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
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symrel2 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
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symrel3 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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1 1 0 -1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
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0 -1 0 1 1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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symrel5 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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1 1 0 -1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
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0 -1 0 1 1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.2500000
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tnons2 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.3333333
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0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.3333333 -0.0000000 -0.0000000 0.3333333
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0000000 0.3333333 0.0000000 -0.0000000 0.3333333
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0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
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tnons4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.1666667
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0.0000000 0.0000000 0.1666667 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0000000 0.3333333 0.0000000 0.0000000 0.1666667
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0.0000000 -0.0000000 0.5000000 0.0000000 -0.0000000 0.3333333
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0.0000000 0.0000000 -0.3333333 0.0000000 -0.0000000 0.5000000
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-0.0000000 0.0000000 -0.1666667 0.0000000 0.0000000 -0.3333333
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tnons5 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.3333333
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0.0000000 -0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.3333333 0.0000000 -0.0000000 0.3333333
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.3333333
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0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
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-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.3333333
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toldfe 1.00000000E-06 Hartree
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typat1 1 1 1 1
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typat2 1 1 1
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typat3 1 1 1
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typat4 1 1 1 1 1 1
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typat5 1 1 1 1 1 1
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xangst1 3.1750632515E-01 3.1750632515E-02 0.0000000000E+00
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-3.1750632515E-02 3.1750632515E-01 1.3229430215E+00
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-3.1750632515E-01 -3.1750632515E-02 2.6458860429E+00
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3.1750632515E-02 -3.1750632515E-01 3.9688290644E+00
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xangst2 4.7625948773E-01 2.7496854345E-01 0.0000000000E+00
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-4.7625948773E-01 2.7496854345E-01 1.7639240286E+00
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6.9142211290E-17 -5.4993708689E-01 3.5278480573E+00
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xangst3 3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
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-1.5875316258E-01 2.7496854345E-01 1.7639240286E+00
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-1.5875316258E-01 -2.7496854345E-01 3.5278480573E+00
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xangst4 3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
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1.5875316258E-01 2.7496854345E-01 8.8196201432E-01
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-1.5875316258E-01 2.7496854345E-01 1.7639240286E+00
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-3.1750632515E-01 2.8061612216E-16 2.6458860429E+00
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-1.5875316258E-01 -2.7496854345E-01 3.5278480573E+00
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1.5875316258E-01 -2.7496854345E-01 4.4098100716E+00
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xangst5 3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
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1.5875316258E-01 2.7496854345E-01 1.7639240286E+00
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-1.5875316258E-01 2.7496854345E-01 3.5278480573E+00
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-3.1750632515E-01 0.0000000000E+00 0.0000000000E+00
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-1.5875316258E-01 -2.7496854345E-01 1.7639240286E+00
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1.5875316258E-01 -2.7496854345E-01 3.5278480573E+00
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xcart1 6.0000000000E-01 6.0000000000E-02 0.0000000000E+00
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-6.0000000000E-02 6.0000000000E-01 2.5000000000E+00
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-6.0000000000E-01 -6.0000000000E-02 5.0000000000E+00
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6.0000000000E-02 -6.0000000000E-01 7.5000000000E+00
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xcart2 9.0000000000E-01 5.1961524227E-01 0.0000000000E+00
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-9.0000000000E-01 5.1961524227E-01 3.3333333333E+00
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1.3065984356E-16 -1.0392304845E+00 6.6666666667E+00
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xcart3 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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-3.0000000000E-01 5.1961524227E-01 3.3333333333E+00
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-3.0000000000E-01 -5.1961524227E-01 6.6666666667E+00
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xcart4 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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3.0000000000E-01 5.1961524227E-01 1.6666666667E+00
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-3.0000000000E-01 5.1961524227E-01 3.3333333333E+00
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-6.0000000000E-01 5.3028761936E-16 5.0000000000E+00
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-3.0000000000E-01 -5.1961524227E-01 6.6666666667E+00
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3.0000000000E-01 -5.1961524227E-01 8.3333333333E+00
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xcart5 6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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3.0000000000E-01 5.1961524227E-01 3.3333333333E+00
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-3.0000000000E-01 5.1961524227E-01 6.6666666667E+00
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-6.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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-3.0000000000E-01 -5.1961524227E-01 3.3333333333E+00
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3.0000000000E-01 -5.1961524227E-01 6.6666666667E+00
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xred1 1.0000000000E-01 1.0000000000E-02 0.0000000000E+00
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-1.0000000000E-02 1.0000000000E-01 2.5000000000E-01
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-1.0000000000E-01 -1.0000000000E-02 5.0000000000E-01
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1.0000000000E-02 -1.0000000000E-01 7.5000000000E-01
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xred2 2.0000000000E-01 1.0000000000E-01 0.0000000000E+00
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-1.0000000000E-01 1.0000000000E-01 3.3333333333E-01
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-1.0000000000E-01 -2.0000000000E-01 6.6666666667E-01
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xred3 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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1.8155986800E-18 1.0000000000E-01 3.3333333333E-01
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-1.0000000000E-01 -1.0000000000E-01 6.6666666667E-01
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xred4 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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1.0000000000E-01 1.0000000000E-01 1.6666666667E-01
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1.8155986800E-18 1.0000000000E-01 3.3333333333E-01
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-1.0000000000E-01 -9.2444637331E-33 5.0000000000E-01
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-1.0000000000E-01 -1.0000000000E-01 6.6666666667E-01
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-1.7060078134E-18 -1.0000000000E-01 8.3333333333E-01
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xred5 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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1.0000000000E-01 1.0000000000E-01 3.3333333333E-01
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-3.7702894708E-18 1.0000000000E-01 6.6666666667E-01
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-1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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-1.0000000000E-01 -1.0000000000E-01 3.3333333333E-01
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-7.0084399593E-18 -1.0000000000E-01 6.6666666667E-01
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znucl 1.00000
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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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chkinp: Checking input parameters for consistency, jdtset= 5.
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abinit : before driver, prtvol=-1, debugging mode => will skip driver
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== END DATASET(S) ==============================================================
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================================================================================
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abinit : before driver, prtvol=-1, debugging mode => will skip outvars
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- Timing analysis has been suppressed with timopt=0
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abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
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-
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- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
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================================================================================
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Calculation completed.
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.Delivered 0 WARNINGs and 6 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 0.3 wall= 0.3
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