mirror of https://github.com/phonopy/phonopy.git
1441 lines
94 KiB
Plaintext
1441 lines
94 KiB
Plaintext
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.Version 7.8.2 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu4.8 computer)
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.Copyright (C) 1998-2014 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 ~abinit/doc/users/acknowledgments.html for suggested
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acknowledgments of the ABINIT effort.
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For more information, see http://www.abinit.org .
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.Starting date : Thu 30 Oct 2014.
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- ( at 09h47 )
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- input file -> NaCl.in
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- output file -> NaCl.out
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- root for input files -> NaCli
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- root for output files -> NaClo
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- inpspheads : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml
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- inpspheads : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml
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Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 17 xclevel = 2
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lmnmax = 8 lnmax = 4 mband = 288 mffmem = 1
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P mgfft = 108 mkmem = 1 mpssoang= 2 mpw = 4301
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mqgrid = 8300 natom = 64 nfft = 1259712 nkpt = 1
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 8 n1xccc = 1 ntypat = 2 occopt = 7
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Pmy_natom= 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 180 nfftf = 5832000
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================================================================================
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P This job should need less than 1706.192 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 18.903 Mbytes ; DEN or POT disk file : 44.497 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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- accesswff0 = 0 , fftalg0 =112 , 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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accesswff 1
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acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
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amu 2.29897680E+01 3.54527000E+01
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ecut 2.75619940E+01 Hartree
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- fftalg 112
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fft_opt_lob 2
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iprcch 6
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ixc -101130
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 4.30124457E+01
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P mkmem 1
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natom 64
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nband 288
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ngfft 108 108 108
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ngfftdg 180 180 180
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nkpt 1
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- npband 16
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nsym 8
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
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paral_kgb 1
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pawecutdg 7.34986508E+01 Hartree
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rprim 2.1506222854E+01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 2.1506222854E+01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.1506222854E+01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 99
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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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1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
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tolvrs 1.00000000E-12
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tsmear 1.00000000E-02 Hartree
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
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2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
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2 2 2 2
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useylm 1
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wfoptalg 14
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.6903014887E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 5.6903014887E+00 0.0000000000E+00
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5.6903014887E+00 5.6903014887E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 5.6903014887E+00
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5.6903014887E+00 0.0000000000E+00 5.6903014887E+00
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0.0000000000E+00 5.6903014887E+00 5.6903014887E+00
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5.6903014887E+00 5.6903014887E+00 5.6903014887E+00
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0.0000000000E+00 2.8451507444E+00 2.8451507444E+00
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5.6903014887E+00 2.8451507444E+00 2.8451507444E+00
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0.0000000000E+00 8.5354522331E+00 2.8451507444E+00
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5.6903014887E+00 8.5354522331E+00 2.8451507444E+00
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0.0000000000E+00 2.8451507444E+00 8.5354522331E+00
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5.6903014887E+00 2.8451507444E+00 8.5354522331E+00
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0.0000000000E+00 8.5354522331E+00 8.5354522331E+00
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5.6903014887E+00 8.5354522331E+00 8.5354522331E+00
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2.8451507444E+00 0.0000000000E+00 2.8451507444E+00
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8.5354522331E+00 0.0000000000E+00 2.8451507444E+00
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2.8451507444E+00 5.6903014887E+00 2.8451507444E+00
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8.5354522331E+00 5.6903014887E+00 2.8451507444E+00
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2.8451507444E+00 0.0000000000E+00 8.5354522331E+00
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8.5354522331E+00 0.0000000000E+00 8.5354522331E+00
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2.8451507444E+00 5.6903014887E+00 8.5354522331E+00
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8.5354522331E+00 5.6903014887E+00 8.5354522331E+00
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2.8451507444E+00 2.8451507444E+00 0.0000000000E+00
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8.5354522331E+00 2.8451507444E+00 0.0000000000E+00
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2.8451507444E+00 8.5354522331E+00 0.0000000000E+00
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8.5354522331E+00 8.5354522331E+00 0.0000000000E+00
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2.8451507444E+00 2.8451507444E+00 5.6903014887E+00
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8.5354522331E+00 2.8451507444E+00 5.6903014887E+00
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2.8451507444E+00 8.5354522331E+00 5.6903014887E+00
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8.5354522331E+00 8.5354522331E+00 5.6903014887E+00
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2.8716096048E+00 2.8451507444E+00 2.8451507444E+00
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8.5354522331E+00 2.8451507444E+00 2.8451507444E+00
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2.8451507444E+00 8.5354522331E+00 2.8451507444E+00
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8.5354522331E+00 8.5354522331E+00 2.8451507444E+00
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2.8451507444E+00 2.8451507444E+00 8.5354522331E+00
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8.5354522331E+00 2.8451507444E+00 8.5354522331E+00
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2.8451507444E+00 8.5354522331E+00 8.5354522331E+00
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8.5354522331E+00 8.5354522331E+00 8.5354522331E+00
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2.8451507444E+00 0.0000000000E+00 0.0000000000E+00
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8.5354522331E+00 0.0000000000E+00 0.0000000000E+00
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2.8451507444E+00 5.6903014887E+00 0.0000000000E+00
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8.5354522331E+00 5.6903014887E+00 0.0000000000E+00
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2.8451507444E+00 0.0000000000E+00 5.6903014887E+00
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8.5354522331E+00 0.0000000000E+00 5.6903014887E+00
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2.8451507444E+00 5.6903014887E+00 5.6903014887E+00
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8.5354522331E+00 5.6903014887E+00 5.6903014887E+00
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0.0000000000E+00 2.8451507444E+00 0.0000000000E+00
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5.6903014887E+00 2.8451507444E+00 0.0000000000E+00
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0.0000000000E+00 8.5354522331E+00 0.0000000000E+00
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5.6903014887E+00 8.5354522331E+00 0.0000000000E+00
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0.0000000000E+00 2.8451507444E+00 5.6903014887E+00
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5.6903014887E+00 2.8451507444E+00 5.6903014887E+00
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0.0000000000E+00 8.5354522331E+00 5.6903014887E+00
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5.6903014887E+00 8.5354522331E+00 5.6903014887E+00
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0.0000000000E+00 0.0000000000E+00 2.8451507444E+00
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5.6903014887E+00 0.0000000000E+00 2.8451507444E+00
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0.0000000000E+00 5.6903014887E+00 2.8451507444E+00
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5.6903014887E+00 5.6903014887E+00 2.8451507444E+00
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0.0000000000E+00 0.0000000000E+00 8.5354522331E+00
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5.6903014887E+00 0.0000000000E+00 8.5354522331E+00
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0.0000000000E+00 5.6903014887E+00 8.5354522331E+00
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5.6903014887E+00 5.6903014887E+00 8.5354522331E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.0753111427E+01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.0753111427E+01 0.0000000000E+00
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1.0753111427E+01 1.0753111427E+01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0753111427E+01
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1.0753111427E+01 0.0000000000E+00 1.0753111427E+01
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0.0000000000E+00 1.0753111427E+01 1.0753111427E+01
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1.0753111427E+01 1.0753111427E+01 1.0753111427E+01
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0.0000000000E+00 5.3765557136E+00 5.3765557136E+00
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1.0753111427E+01 5.3765557136E+00 5.3765557136E+00
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0.0000000000E+00 1.6129667141E+01 5.3765557136E+00
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1.0753111427E+01 1.6129667141E+01 5.3765557136E+00
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0.0000000000E+00 5.3765557136E+00 1.6129667141E+01
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1.0753111427E+01 5.3765557136E+00 1.6129667141E+01
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0.0000000000E+00 1.6129667141E+01 1.6129667141E+01
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1.0753111427E+01 1.6129667141E+01 1.6129667141E+01
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5.3765557136E+00 0.0000000000E+00 5.3765557136E+00
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1.6129667141E+01 0.0000000000E+00 5.3765557136E+00
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5.3765557136E+00 1.0753111427E+01 5.3765557136E+00
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1.6129667141E+01 1.0753111427E+01 5.3765557136E+00
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5.3765557136E+00 0.0000000000E+00 1.6129667141E+01
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1.6129667141E+01 0.0000000000E+00 1.6129667141E+01
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5.3765557136E+00 1.0753111427E+01 1.6129667141E+01
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1.6129667141E+01 1.0753111427E+01 1.6129667141E+01
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5.3765557136E+00 5.3765557136E+00 0.0000000000E+00
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1.6129667141E+01 5.3765557136E+00 0.0000000000E+00
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5.3765557136E+00 1.6129667141E+01 0.0000000000E+00
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1.6129667141E+01 1.6129667141E+01 0.0000000000E+00
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5.3765557136E+00 5.3765557136E+00 1.0753111427E+01
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1.6129667141E+01 5.3765557136E+00 1.0753111427E+01
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5.3765557136E+00 1.6129667141E+01 1.0753111427E+01
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1.6129667141E+01 1.6129667141E+01 1.0753111427E+01
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5.4265557136E+00 5.3765557136E+00 5.3765557136E+00
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1.6129667141E+01 5.3765557136E+00 5.3765557136E+00
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5.3765557136E+00 1.6129667141E+01 5.3765557136E+00
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1.6129667141E+01 1.6129667141E+01 5.3765557136E+00
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5.3765557136E+00 5.3765557136E+00 1.6129667141E+01
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1.6129667141E+01 5.3765557136E+00 1.6129667141E+01
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5.3765557136E+00 1.6129667141E+01 1.6129667141E+01
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1.6129667141E+01 1.6129667141E+01 1.6129667141E+01
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5.3765557136E+00 0.0000000000E+00 0.0000000000E+00
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1.6129667141E+01 0.0000000000E+00 0.0000000000E+00
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5.3765557136E+00 1.0753111427E+01 0.0000000000E+00
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1.6129667141E+01 1.0753111427E+01 0.0000000000E+00
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5.3765557136E+00 0.0000000000E+00 1.0753111427E+01
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1.6129667141E+01 0.0000000000E+00 1.0753111427E+01
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5.3765557136E+00 1.0753111427E+01 1.0753111427E+01
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1.6129667141E+01 1.0753111427E+01 1.0753111427E+01
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0.0000000000E+00 5.3765557136E+00 0.0000000000E+00
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1.0753111427E+01 5.3765557136E+00 0.0000000000E+00
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0.0000000000E+00 1.6129667141E+01 0.0000000000E+00
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1.0753111427E+01 1.6129667141E+01 0.0000000000E+00
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0.0000000000E+00 5.3765557136E+00 1.0753111427E+01
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1.0753111427E+01 5.3765557136E+00 1.0753111427E+01
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0.0000000000E+00 1.6129667141E+01 1.0753111427E+01
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1.0753111427E+01 1.6129667141E+01 1.0753111427E+01
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0.0000000000E+00 0.0000000000E+00 5.3765557136E+00
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1.0753111427E+01 0.0000000000E+00 5.3765557136E+00
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0.0000000000E+00 1.0753111427E+01 5.3765557136E+00
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1.0753111427E+01 1.0753111427E+01 5.3765557136E+00
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0.0000000000E+00 0.0000000000E+00 1.6129667141E+01
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1.0753111427E+01 0.0000000000E+00 1.6129667141E+01
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0.0000000000E+00 1.0753111427E+01 1.6129667141E+01
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1.0753111427E+01 1.0753111427E+01 1.6129667141E+01
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
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5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
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0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
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5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
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0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
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5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
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0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
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5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
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2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
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7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
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2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
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7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
2.5232490849E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 7.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 7.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 11.00000 17.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 16
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 21.5062229 0.0000000 0.0000000 G(1)= 0.0464982 0.0000000 0.0000000
|
|
R(2)= 0.0000000 21.5062229 0.0000000 G(2)= 0.0000000 0.0464982 0.0000000
|
|
R(3)= 0.0000000 0.0000000 21.5062229 G(3)= 0.0000000 0.0000000 0.0464982
|
|
Unit cell volume ucvol= 9.9470070E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108
|
|
ecut(hartree)= 27.562 => boxcut(ratio)= 2.12490
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 180 180 180
|
|
ecut(hartree)= 73.499 => boxcut(ratio)= 2.16872
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is Na.GGA_PBE-JTH.xml
|
|
- pspatm: opening atomic psp file Na.GGA_PBE-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Na.GGA_PBE-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.60198715
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.60198715
|
|
mmax= 1349
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
|
|
pawpsp_calc: WARNING -
|
|
Max. radius for Vloc was too large (> 20.00 a.u.) !
|
|
Numeric noise was possible.
|
|
Mesh size for Vloc has been set to 1768.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is Cl.GGA_PBE-JTH.xml
|
|
- pspatm: opening atomic psp file Cl.GGA_PBE-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from Cl.GGA_PBE-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.80315674
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1400 , AA= 0.50355E-03 BB= 0.85603E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.61320365
|
|
mmax= 962
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
|
|
pawpsp_calc: WARNING -
|
|
Max. radius for Vloc was too large (> 20.00 a.u.) !
|
|
Numeric noise was possible.
|
|
Mesh size for Vloc has been set to 1238.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.87439218E+05 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 288 bands with npw= 4301 for ikpt= 1 by node 0
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 4301.000 4301.000
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -2027.9669886163 -2.028E+03 1.141E-03 1.021E+02
|
|
ETOT 2 -2027.8025496763 1.644E-01 2.204E-04 1.722E+01
|
|
ETOT 3 -2027.8064622792 -3.913E-03 7.336E-05 5.356E+00
|
|
ETOT 4 -2027.8130635300 -6.601E-03 3.240E-05 1.231E-01
|
|
ETOT 5 -2027.8137562682 -6.927E-04 1.627E-05 2.842E-03
|
|
ETOT 6 -2027.8137641487 -7.881E-06 1.005E-05 2.687E-04
|
|
ETOT 7 -2027.8137640795 6.924E-08 1.135E-05 3.380E-05
|
|
ETOT 8 -2027.8137658070 -1.727E-06 9.725E-06 1.312E-05
|
|
ETOT 9 -2027.8137656652 1.418E-07 9.845E-06 3.539E-06
|
|
ETOT 10 -2027.8137659217 -2.565E-07 7.623E-06 3.223E-06
|
|
ETOT 11 -2027.8137659025 1.916E-08 7.011E-06 1.415E-06
|
|
ETOT 12 -2027.8137659671 -6.453E-08 4.351E-06 1.200E-06
|
|
ETOT 13 -2027.8137659069 6.014E-08 2.615E-06 1.003E-06
|
|
ETOT 14 -2027.8137659529 -4.598E-08 1.956E-06 6.343E-07
|
|
ETOT 15 -2027.8137659346 1.830E-08 1.412E-06 5.405E-07
|
|
ETOT 16 -2027.8137659046 2.996E-08 1.064E-06 5.864E-07
|
|
ETOT 17 -2027.8137659472 -4.257E-08 4.350E-07 1.452E-07
|
|
ETOT 18 -2027.8137659023 4.488E-08 3.583E-07 2.620E-07
|
|
ETOT 19 -2027.8137659536 -5.130E-08 1.803E-07 6.016E-08
|
|
ETOT 20 -2027.8137659534 2.269E-10 1.854E-07 6.993E-08
|
|
ETOT 21 -2027.8137659535 -1.189E-10 1.083E-07 6.368E-08
|
|
ETOT 22 -2027.8137659166 3.696E-08 9.738E-08 7.456E-08
|
|
ETOT 23 -2027.8137659508 -3.419E-08 6.423E-08 1.224E-07
|
|
ETOT 24 -2027.8137659536 -2.887E-09 2.844E-08 7.733E-08
|
|
ETOT 25 -2027.8137659433 1.036E-08 3.474E-08 1.539E-07
|
|
ETOT 26 -2027.8137659535 -1.021E-08 2.877E-08 7.246E-08
|
|
ETOT 27 -2027.8137659202 3.332E-08 2.954E-08 9.516E-08
|
|
ETOT 28 -2027.8137659500 -2.980E-08 3.990E-08 6.212E-08
|
|
ETOT 29 -2027.8137659529 -2.952E-09 2.708E-08 2.931E-08
|
|
ETOT 30 -2027.8137659388 1.418E-08 5.305E-08 1.390E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.64797298E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.67209169E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.67209169E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 30 was not enough SCF cycles to converge;
|
|
density residual= 1.390E-07 exceeds tolvrs= 1.000E-12
|
|
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 98.360898080822722
|
|
Compensation charge over fine fft grid = 98.360797997004539
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-0.66274 0.07436 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
0.07436 0.00222 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.90413 -0.00000 -0.00000 0.05572 0.00000 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.90413 -0.00000 0.00000 0.05572 0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.90413 0.00000 0.00000 0.05572
|
|
0.00000 -0.00000 0.05572 0.00000 0.00000 -0.00053 -0.00000 -0.00000
|
|
0.00000 -0.00000 0.00000 0.05572 0.00000 -0.00000 -0.00053 -0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.05572 -0.00000 -0.00000 -0.00053
|
|
Atom # 64
|
|
2.53554 0.10025 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
0.10025 11.96168 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
|
|
-0.00000 -0.00000 0.50110 0.00000 0.00000 0.01329 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.50110 0.00000 0.00000 0.01329 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.50110 -0.00000 0.00000 0.01329
|
|
-0.00000 -0.00000 0.01329 0.00000 -0.00000 -29.41035 0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.01329 0.00000 0.00000 -29.41035 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 0.01329 -0.00000 0.00000 -29.41036
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
2.00025 -0.00474 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000
|
|
-0.00474 0.32440 0.00003 0.00003 0.00000 -0.00004 -0.00004 0.00002
|
|
0.00000 0.00003 2.00119 0.00000 0.00000 -0.00391 0.00000 0.00000
|
|
0.00000 0.00003 0.00000 2.00119 0.00000 0.00000 -0.00391 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 2.00118 0.00000 0.00000 -0.00395
|
|
0.00003 -0.00004 -0.00391 0.00000 0.00000 0.50643 0.00002 0.00001
|
|
0.00003 -0.00004 0.00000 -0.00391 0.00000 0.00002 0.50643 0.00001
|
|
0.00000 0.00002 0.00000 0.00000 -0.00395 0.00001 0.00001 0.50675
|
|
Atom # 64
|
|
1.91011 0.00260 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00260 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
-0.00003 0.00000 1.73231 0.00000 -0.00000 0.00195 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 1.73231 0.00000 0.00000 0.00195 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 1.73225 0.00000 0.00000 0.00195
|
|
0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.00195 0.00000 0.00000 0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 3.9942E-10; max= 5.3047E-08
|
|
0.2500 0.2500 0.2500 1 5.30472E-08 kpt; spin; max resid(k); each band:
|
|
6.42E-16 1.96E-14 1.34E-14 2.58E-14 2.95E-14 6.74E-14 1.36E-15 1.68E-13
|
|
3.42E-13 3.38E-13 6.43E-14 1.21E-13 2.87E-13 4.57E-14 9.22E-14 2.18E-15
|
|
1.21E-15 8.88E-16 2.29E-16 2.85E-17 9.80E-16 3.07E-16 3.79E-17 2.23E-17
|
|
1.52E-14 2.79E-15 1.46E-15 2.80E-16 1.07E-15 5.29E-16 2.24E-16 2.22E-17
|
|
7.73E-12 1.25E-12 1.58E-12 2.45E-11 1.83E-11 1.62E-11 1.15E-11 3.05E-11
|
|
2.98E-11 4.01E-11 3.10E-11 8.85E-12 2.83E-11 2.23E-11 4.82E-11 1.28E-11
|
|
1.34E-11 9.25E-12 2.52E-11 1.78E-11 2.05E-11 1.18E-11 3.20E-11 3.19E-11
|
|
2.66E-11 2.65E-11 1.60E-11 2.60E-11 2.30E-11 1.63E-11 1.00E-11 4.14E-11
|
|
2.52E-11 2.55E-11 3.29E-12 2.00E-11 2.93E-11 2.40E-11 2.29E-11 1.97E-11
|
|
3.17E-11 1.42E-11 1.02E-11 4.20E-11 2.85E-11 2.38E-11 4.30E-11 1.52E-11
|
|
2.01E-11 1.85E-12 2.77E-11 6.18E-12 1.62E-11 3.19E-11 2.30E-11 1.05E-11
|
|
2.04E-11 1.73E-11 8.29E-12 1.10E-11 8.05E-12 3.31E-11 1.12E-11 4.31E-11
|
|
1.57E-11 2.21E-12 7.95E-12 2.30E-12 3.18E-12 1.35E-12 7.01E-12 3.64E-12
|
|
8.89E-12 1.92E-13 2.79E-12 4.89E-12 1.29E-11 6.60E-13 1.08E-11 3.14E-12
|
|
5.22E-14 6.98E-14 2.71E-14 7.20E-14 7.69E-14 4.85E-14 7.52E-14 8.35E-14
|
|
4.56E-14 4.42E-14 6.48E-14 8.00E-14 2.65E-14 6.63E-15 6.72E-15 1.18E-14
|
|
9.81E-13 7.36E-13 6.88E-13 8.80E-13 2.27E-12 2.41E-12 2.13E-12 4.03E-12
|
|
2.86E-12 6.35E-12 2.64E-12 2.83E-11 3.46E-12 5.31E-12 1.81E-12 3.91E-12
|
|
6.25E-13 6.52E-13 7.97E-13 4.35E-13 8.94E-13 4.81E-13 7.14E-13 2.11E-12
|
|
1.42E-13 6.93E-13 6.09E-13 4.16E-13 5.30E-13 4.49E-13 6.50E-13 5.89E-13
|
|
3.48E-13 4.85E-13 3.74E-13 3.52E-13 1.62E-12 1.08E-12 1.76E-12 9.59E-13
|
|
1.79E-12 7.91E-13 1.04E-12 1.16E-12 6.54E-13 5.99E-13 1.06E-12 9.77E-13
|
|
7.18E-13 6.61E-13 6.21E-13 5.96E-13 5.51E-13 7.57E-13 3.85E-13 3.73E-13
|
|
4.75E-13 2.51E-13 4.75E-13 3.35E-13 8.33E-13 1.13E-12 6.14E-13 9.61E-13
|
|
9.37E-13 5.44E-13 6.51E-13 1.09E-12 6.74E-13 2.96E-13 3.50E-13 3.50E-13
|
|
6.80E-13 3.45E-12 6.52E-13 1.25E-12 1.06E-12 1.30E-12 6.18E-13 1.08E-12
|
|
7.51E-13 7.43E-13 8.81E-13 9.53E-13 1.28E-12 7.40E-13 8.20E-13 1.83E-12
|
|
2.00E-13 5.40E-13 1.37E-12 1.59E-12 1.38E-12 1.55E-12 9.55E-12 1.38E-12
|
|
1.10E-12 4.06E-13 5.66E-13 1.21E-12 1.39E-12 9.69E-13 3.43E-12 1.74E-13
|
|
2.73E-12 1.63E-12 1.35E-12 5.97E-13 7.30E-13 4.94E-13 6.24E-13 1.45E-12
|
|
1.47E-13 9.47E-14 3.90E-13 7.22E-14 1.45E-13 1.40E-13 4.74E-13 9.62E-14
|
|
2.61E-13 2.81E-13 3.04E-13 2.77E-13 1.60E-13 2.15E-13 5.06E-13 1.30E-13
|
|
2.71E-13 2.62E-13 2.07E-13 2.24E-13 2.39E-13 1.68E-13 2.41E-13 2.65E-13
|
|
1.45E-13 1.13E-12 2.24E-13 4.75E-13 3.35E-13 4.73E-13 2.07E-13 1.86E-13
|
|
1.96E-13 2.32E-13 4.84E-13 2.08E-13 4.06E-13 5.73E-13 2.26E-13 3.84E-09
|
|
3.09E-09 2.69E-09 5.61E-10 6.66E-10 1.17E-09 4.79E-08 4.17E-10 5.30E-08
|
|
reduced coordinates (array xred) for 64 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.000000000000 0.500000000000
|
|
0.000000000000 0.500000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.000000000000 0.250000000000 0.250000000000
|
|
0.500000000000 0.250000000000 0.250000000000
|
|
0.000000000000 0.750000000000 0.250000000000
|
|
0.500000000000 0.750000000000 0.250000000000
|
|
0.000000000000 0.250000000000 0.750000000000
|
|
0.500000000000 0.250000000000 0.750000000000
|
|
0.000000000000 0.750000000000 0.750000000000
|
|
0.500000000000 0.750000000000 0.750000000000
|
|
0.250000000000 0.000000000000 0.250000000000
|
|
0.750000000000 0.000000000000 0.250000000000
|
|
0.250000000000 0.500000000000 0.250000000000
|
|
0.750000000000 0.500000000000 0.250000000000
|
|
0.250000000000 0.000000000000 0.750000000000
|
|
0.750000000000 0.000000000000 0.750000000000
|
|
0.250000000000 0.500000000000 0.750000000000
|
|
0.750000000000 0.500000000000 0.750000000000
|
|
0.250000000000 0.250000000000 0.000000000000
|
|
0.750000000000 0.250000000000 0.000000000000
|
|
0.250000000000 0.750000000000 0.000000000000
|
|
0.750000000000 0.750000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.500000000000
|
|
0.750000000000 0.250000000000 0.500000000000
|
|
0.250000000000 0.750000000000 0.500000000000
|
|
0.750000000000 0.750000000000 0.500000000000
|
|
0.252324908485 0.250000000000 0.250000000000
|
|
0.750000000000 0.250000000000 0.250000000000
|
|
0.250000000000 0.750000000000 0.250000000000
|
|
0.750000000000 0.750000000000 0.250000000000
|
|
0.250000000000 0.250000000000 0.750000000000
|
|
0.750000000000 0.250000000000 0.750000000000
|
|
0.250000000000 0.750000000000 0.750000000000
|
|
0.750000000000 0.750000000000 0.750000000000
|
|
0.250000000000 0.000000000000 0.000000000000
|
|
0.750000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.500000000000 0.000000000000
|
|
0.750000000000 0.500000000000 0.000000000000
|
|
0.250000000000 0.000000000000 0.500000000000
|
|
0.750000000000 0.000000000000 0.500000000000
|
|
0.250000000000 0.500000000000 0.500000000000
|
|
0.750000000000 0.500000000000 0.500000000000
|
|
0.000000000000 0.250000000000 0.000000000000
|
|
0.500000000000 0.250000000000 0.000000000000
|
|
0.000000000000 0.750000000000 0.000000000000
|
|
0.500000000000 0.750000000000 0.000000000000
|
|
0.000000000000 0.250000000000 0.500000000000
|
|
0.500000000000 0.250000000000 0.500000000000
|
|
0.000000000000 0.750000000000 0.500000000000
|
|
0.500000000000 0.750000000000 0.500000000000
|
|
0.000000000000 0.000000000000 0.250000000000
|
|
0.500000000000 0.000000000000 0.250000000000
|
|
0.000000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.000000000000 0.000000000000 0.750000000000
|
|
0.500000000000 0.000000000000 0.750000000000
|
|
0.000000000000 0.500000000000 0.750000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 2.0746E-03; max dE/dt= 2.6027E-02; dE/dt below (all hartree)
|
|
1 0.000081706131 0.000513008775 0.000513008775
|
|
2 0.000073452300 -0.000500577305 -0.000500577305
|
|
3 0.000081706131 -0.000513008775 0.000513008775
|
|
4 0.000073452300 0.000500577305 -0.000500577305
|
|
5 0.000081706131 0.000513008775 -0.000513008775
|
|
6 0.000073452300 -0.000500577305 0.000500577305
|
|
7 0.000081706131 -0.000513008775 -0.000513008775
|
|
8 0.000073452300 0.000500577305 0.000500577305
|
|
9 -0.004494073355 0.000000000000 0.000000000000
|
|
10 -0.005681758452 0.000000000000 0.000000000000
|
|
11 -0.000054966486 0.000000000000 0.000000000000
|
|
12 -0.000062460721 0.000000000000 0.000000000000
|
|
13 -0.000054966486 0.000000000000 0.000000000000
|
|
14 -0.000062460721 0.000000000000 0.000000000000
|
|
15 -0.000003385188 0.000000000000 0.000000000000
|
|
16 0.000002567461 0.000000000000 0.000000000000
|
|
17 -0.001941627117 -0.000015033531 0.000000000000
|
|
18 0.001081300666 -0.000005390907 0.000000000000
|
|
19 -0.001941627117 0.000015033531 0.000000000000
|
|
20 0.001081300666 0.000005390907 0.000000000000
|
|
21 -0.000171577720 -0.000007087153 -0.000000000000
|
|
22 0.000192123354 -0.000007430985 0.000000000000
|
|
23 -0.000171577720 0.000007087153 -0.000000000000
|
|
24 0.000192123354 0.000007430985 0.000000000000
|
|
25 -0.001941627117 0.000000000000 -0.000015033531
|
|
26 0.001081300666 0.000000000000 -0.000005390907
|
|
27 -0.000171577720 -0.000000000000 -0.000007087153
|
|
28 0.000192123354 -0.000000000000 -0.000007430985
|
|
29 -0.001941627117 0.000000000000 0.000015033531
|
|
30 0.001081300666 0.000000000000 0.000005390907
|
|
31 -0.000171577720 -0.000000000000 0.000007087153
|
|
32 0.000192123354 0.000000000000 0.000007430985
|
|
33 0.026027096033 0.000000000000 0.000000000000
|
|
34 -0.001463535874 0.000000000000 0.000000000000
|
|
35 0.000596495431 0.000000000000 0.000000000000
|
|
36 -0.000740379690 0.000000000000 0.000000000000
|
|
37 0.000596495431 0.000000000000 0.000000000000
|
|
38 -0.000740379690 0.000000000000 0.000000000000
|
|
39 0.000199331376 0.000000000000 0.000000000000
|
|
40 -0.000204981821 0.000000000000 0.000000000000
|
|
41 0.000925110928 -0.000014792009 -0.000014792009
|
|
42 -0.000596580792 0.000003539765 0.000003539765
|
|
43 0.000925110928 0.000014792009 -0.000014792009
|
|
44 -0.000596580792 -0.000003539765 0.000003539765
|
|
45 0.000925110928 -0.000014792009 0.000014792009
|
|
46 -0.000596580792 0.000003539765 -0.000003539765
|
|
47 0.000925110928 0.000014792009 0.000014792009
|
|
48 -0.000596580792 -0.000003539765 -0.000003539765
|
|
49 -0.001560343589 0.000000000000 -0.002288483020
|
|
50 -0.001580552174 -0.000000000000 0.002361153887
|
|
51 0.000019983622 0.000000000000 -0.000216340960
|
|
52 0.000022469225 0.000000000000 0.000217603771
|
|
53 -0.001560343589 0.000000000000 0.002288483020
|
|
54 -0.001580552174 -0.000000000000 -0.002361153887
|
|
55 0.000019983622 0.000000000000 0.000216340960
|
|
56 0.000022469225 0.000000000000 -0.000217603771
|
|
57 -0.001560343589 -0.002288483020 0.000000000000
|
|
58 -0.001580552174 0.002361153887 0.000000000000
|
|
59 -0.001560343589 0.002288483020 0.000000000000
|
|
60 -0.001580552174 -0.002361153887 0.000000000000
|
|
61 0.000019983622 -0.000216340960 0.000000000000
|
|
62 0.000022469225 0.000217603771 0.000000000000
|
|
63 0.000019983622 0.000216340960 0.000000000000
|
|
64 0.000022469225 -0.000217603771 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 5.69030148871436 0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 5.69030148871436 0.00000000000000
|
|
4 5.69030148871436 5.69030148871436 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 5.69030148871436
|
|
6 5.69030148871436 0.00000000000000 5.69030148871436
|
|
7 0.00000000000000 5.69030148871436 5.69030148871436
|
|
8 5.69030148871436 5.69030148871436 5.69030148871436
|
|
9 0.00000000000000 2.84515074435718 2.84515074435718
|
|
10 5.69030148871436 2.84515074435718 2.84515074435718
|
|
11 0.00000000000000 8.53545223307154 2.84515074435718
|
|
12 5.69030148871436 8.53545223307154 2.84515074435718
|
|
13 0.00000000000000 2.84515074435718 8.53545223307154
|
|
14 5.69030148871436 2.84515074435718 8.53545223307154
|
|
15 0.00000000000000 8.53545223307154 8.53545223307154
|
|
16 5.69030148871436 8.53545223307154 8.53545223307154
|
|
17 2.84515074435718 0.00000000000000 2.84515074435718
|
|
18 8.53545223307154 0.00000000000000 2.84515074435718
|
|
19 2.84515074435718 5.69030148871436 2.84515074435718
|
|
20 8.53545223307154 5.69030148871436 2.84515074435718
|
|
21 2.84515074435718 0.00000000000000 8.53545223307154
|
|
22 8.53545223307154 0.00000000000000 8.53545223307154
|
|
23 2.84515074435718 5.69030148871436 8.53545223307154
|
|
24 8.53545223307154 5.69030148871436 8.53545223307154
|
|
25 2.84515074435718 2.84515074435718 0.00000000000000
|
|
26 8.53545223307154 2.84515074435718 0.00000000000000
|
|
27 2.84515074435718 8.53545223307154 0.00000000000000
|
|
28 8.53545223307154 8.53545223307154 0.00000000000000
|
|
29 2.84515074435718 2.84515074435718 5.69030148871436
|
|
30 8.53545223307154 2.84515074435718 5.69030148871436
|
|
31 2.84515074435718 8.53545223307154 5.69030148871436
|
|
32 8.53545223307154 8.53545223307154 5.69030148871436
|
|
33 2.87160960478668 2.84515074435718 2.84515074435718
|
|
34 8.53545223307154 2.84515074435718 2.84515074435718
|
|
35 2.84515074435718 8.53545223307154 2.84515074435718
|
|
36 8.53545223307154 8.53545223307154 2.84515074435718
|
|
37 2.84515074435718 2.84515074435718 8.53545223307154
|
|
38 8.53545223307154 2.84515074435718 8.53545223307154
|
|
39 2.84515074435718 8.53545223307154 8.53545223307154
|
|
40 8.53545223307154 8.53545223307154 8.53545223307154
|
|
41 2.84515074435718 0.00000000000000 0.00000000000000
|
|
42 8.53545223307154 0.00000000000000 0.00000000000000
|
|
43 2.84515074435718 5.69030148871436 0.00000000000000
|
|
44 8.53545223307154 5.69030148871436 0.00000000000000
|
|
45 2.84515074435718 0.00000000000000 5.69030148871436
|
|
46 8.53545223307154 0.00000000000000 5.69030148871436
|
|
47 2.84515074435718 5.69030148871436 5.69030148871436
|
|
48 8.53545223307154 5.69030148871436 5.69030148871436
|
|
49 0.00000000000000 2.84515074435718 0.00000000000000
|
|
50 5.69030148871436 2.84515074435718 0.00000000000000
|
|
51 0.00000000000000 8.53545223307154 0.00000000000000
|
|
52 5.69030148871436 8.53545223307154 0.00000000000000
|
|
53 0.00000000000000 2.84515074435718 5.69030148871436
|
|
54 5.69030148871436 2.84515074435718 5.69030148871436
|
|
55 0.00000000000000 8.53545223307154 5.69030148871436
|
|
56 5.69030148871436 8.53545223307154 5.69030148871436
|
|
57 0.00000000000000 0.00000000000000 2.84515074435718
|
|
58 5.69030148871436 0.00000000000000 2.84515074435718
|
|
59 0.00000000000000 5.69030148871436 2.84515074435718
|
|
60 5.69030148871436 5.69030148871436 2.84515074435718
|
|
61 0.00000000000000 0.00000000000000 8.53545223307154
|
|
62 5.69030148871436 0.00000000000000 8.53545223307154
|
|
63 0.00000000000000 5.69030148871436 8.53545223307154
|
|
64 5.69030148871436 5.69030148871436 8.53545223307154
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000376976340 -0.00002385396907 -0.00002385396907
|
|
2 -0.00000338597537 0.00002327592848 0.00002327592848
|
|
3 -0.00000376976340 0.00002385396907 -0.00002385396907
|
|
4 -0.00000338597537 -0.00002327592848 0.00002327592848
|
|
5 -0.00000376976340 -0.00002385396907 0.00002385396907
|
|
6 -0.00000338597537 0.00002327592848 -0.00002327592848
|
|
7 -0.00000376976340 0.00002385396907 0.00002385396907
|
|
8 -0.00000338597537 -0.00002327592848 -0.00002327592848
|
|
9 0.00020899560767 -0.00000000000000 0.00000000000000
|
|
10 0.00026422079088 -0.00000000000000 0.00000000000000
|
|
11 0.00000258526314 -0.00000000000000 0.00000000000000
|
|
12 0.00000293373136 -0.00000000000000 0.00000000000000
|
|
13 0.00000258526314 -0.00000000000000 0.00000000000000
|
|
14 0.00000293373136 -0.00000000000000 0.00000000000000
|
|
15 0.00000018682718 -0.00000000000000 0.00000000000000
|
|
16 -0.00000008996009 -0.00000000000000 0.00000000000000
|
|
17 0.00009031152931 0.00000069903170 0.00000000000000
|
|
18 -0.00005024907971 0.00000025066730 0.00000000000000
|
|
19 0.00009031152931 -0.00000069903170 0.00000000000000
|
|
20 -0.00005024907971 -0.00000025066730 0.00000000000000
|
|
21 0.00000800747206 0.00000032953966 0.00000000000000
|
|
22 -0.00000890396218 0.00000034552719 0.00000000000000
|
|
23 0.00000800747206 -0.00000032953966 0.00000000000000
|
|
24 -0.00000890396218 -0.00000034552719 0.00000000000000
|
|
25 0.00009031152931 -0.00000000000000 0.00000069903170
|
|
26 -0.00005024907971 -0.00000000000000 0.00000025066730
|
|
27 0.00000800747206 0.00000000000000 0.00000032953966
|
|
28 -0.00000890396218 0.00000000000000 0.00000034552719
|
|
29 0.00009031152931 -0.00000000000000 -0.00000069903170
|
|
30 -0.00005024907971 -0.00000000000000 -0.00000025066730
|
|
31 0.00000800747206 0.00000000000000 -0.00000032953966
|
|
32 -0.00000890396218 -0.00000000000000 -0.00000034552719
|
|
33 -0.00121018290614 -0.00000000000000 0.00000000000000
|
|
34 0.00006808116159 -0.00000000000000 0.00000000000000
|
|
35 -0.00002770652364 -0.00000000000000 0.00000000000000
|
|
36 0.00003445572262 -0.00000000000000 0.00000000000000
|
|
37 -0.00002770652364 -0.00000000000000 0.00000000000000
|
|
38 0.00003445572262 -0.00000000000000 0.00000000000000
|
|
39 -0.00000923912201 -0.00000000000000 0.00000000000000
|
|
40 0.00000956070165 -0.00000000000000 0.00000000000000
|
|
41 -0.00004298654279 0.00000068780133 0.00000068780133
|
|
42 0.00002776933706 -0.00000016459258 -0.00000016459258
|
|
43 -0.00004298654279 -0.00000068780133 0.00000068780133
|
|
44 0.00002776933706 0.00000016459258 -0.00000016459258
|
|
45 -0.00004298654279 0.00000068780133 -0.00000068780133
|
|
46 0.00002776933706 -0.00000016459258 0.00000016459258
|
|
47 -0.00004298654279 -0.00000068780133 -0.00000068780133
|
|
48 0.00002776933706 0.00000016459258 0.00000016459258
|
|
49 0.00007258254313 -0.00000000000000 0.00010641027182
|
|
50 0.00007352220535 0.00000000000000 -0.00010978933412
|
|
51 -0.00000089977969 -0.00000000000000 0.00001005945866
|
|
52 -0.00000101535568 -0.00000000000000 -0.00001011817705
|
|
53 0.00007258254313 -0.00000000000000 -0.00010641027182
|
|
54 0.00007352220535 0.00000000000000 0.00010978933412
|
|
55 -0.00000089977969 -0.00000000000000 -0.00001005945866
|
|
56 -0.00000101535568 -0.00000000000000 0.00001011817705
|
|
57 0.00007258254313 0.00010641027182 0.00000000000000
|
|
58 0.00007352220535 -0.00010978933412 0.00000000000000
|
|
59 0.00007258254313 -0.00010641027182 0.00000000000000
|
|
60 0.00007352220535 0.00010978933412 0.00000000000000
|
|
61 -0.00000089977969 0.00001005945866 0.00000000000000
|
|
62 -0.00000101535568 -0.00001011817705 0.00000000000000
|
|
63 -0.00000089977969 -0.00001005945866 0.00000000000000
|
|
64 -0.00000101535568 0.00001011817705 0.00000000000000
|
|
frms,max,avg= 9.6462987E-05 1.2101829E-03 -2.942E-08 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00019384901202 -0.00122662030508 -0.00122662030508
|
|
2 -0.00017411383957 0.00119689626511 0.00119689626511
|
|
3 -0.00019384901202 0.00122662030508 -0.00122662030508
|
|
4 -0.00017411383957 -0.00119689626511 0.00119689626511
|
|
5 -0.00019384901202 -0.00122662030508 0.00122662030508
|
|
6 -0.00017411383957 0.00119689626511 -0.00119689626511
|
|
7 -0.00019384901202 0.00122662030508 0.00122662030508
|
|
8 -0.00017411383957 -0.00119689626511 -0.00119689626511
|
|
9 0.01074698534440 -0.00000000000000 0.00000000000000
|
|
10 0.01358677820535 -0.00000000000000 0.00000000000000
|
|
11 0.00013293956478 -0.00000000000000 0.00000000000000
|
|
12 0.00015085851918 -0.00000000000000 0.00000000000000
|
|
13 0.00013293956478 -0.00000000000000 0.00000000000000
|
|
14 0.00015085851918 -0.00000000000000 0.00000000000000
|
|
15 0.00000960703896 -0.00000000000000 0.00000000000000
|
|
16 -0.00000462593345 -0.00000000000000 0.00000000000000
|
|
17 0.00464400516717 0.00003594565215 0.00000000000000
|
|
18 -0.00258391135243 0.00001288982990 0.00000000000000
|
|
19 0.00464400516717 -0.00003594565215 0.00000000000000
|
|
20 -0.00258391135243 -0.00001288982990 0.00000000000000
|
|
21 0.00041176073440 0.00001694560931 0.00000000000000
|
|
22 -0.00045786010607 0.00001776772106 0.00000000000000
|
|
23 0.00041176073440 -0.00001694560931 0.00000000000000
|
|
24 -0.00045786010607 -0.00001776772106 0.00000000000000
|
|
25 0.00464400516717 -0.00000000000000 0.00003594565215
|
|
26 -0.00258391135243 -0.00000000000000 0.00001288982990
|
|
27 0.00041176073440 0.00000000000000 0.00001694560931
|
|
28 -0.00045786010607 0.00000000000000 0.00001776772106
|
|
29 0.00464400516717 -0.00000000000000 -0.00003594565215
|
|
30 -0.00258391135243 -0.00000000000000 -0.00001288982990
|
|
31 0.00041176073440 0.00000000000000 -0.00001694560931
|
|
32 -0.00045786010607 -0.00000000000000 -0.00001776772106
|
|
33 -0.06223010187366 -0.00000000000000 0.00000000000000
|
|
34 0.00350087379342 -0.00000000000000 0.00000000000000
|
|
35 -0.00142472660969 -0.00000000000000 0.00000000000000
|
|
36 0.00177178434569 -0.00000000000000 0.00000000000000
|
|
37 -0.00142472660969 -0.00000000000000 0.00000000000000
|
|
38 0.00177178434569 -0.00000000000000 0.00000000000000
|
|
39 -0.00047509471606 -0.00000000000000 0.00000000000000
|
|
40 0.00049163100434 -0.00000000000000 0.00000000000000
|
|
41 -0.00221045671990 0.00003536816358 0.00003536816358
|
|
42 0.00142795660504 -0.00000846369026 -0.00000846369026
|
|
43 -0.00221045671990 -0.00003536816358 0.00003536816358
|
|
44 0.00142795660504 0.00000846369026 -0.00000846369026
|
|
45 -0.00221045671990 0.00003536816358 -0.00003536816358
|
|
46 0.00142795660504 -0.00000846369026 0.00000846369026
|
|
47 -0.00221045671990 -0.00003536816358 -0.00003536816358
|
|
48 0.00142795660504 0.00000846369026 0.00000846369026
|
|
49 0.00373234411968 -0.00000000000000 0.00547183572167
|
|
50 0.00378066348957 0.00000000000000 -0.00564559407690
|
|
51 -0.00004626852794 -0.00000000000000 0.00051727811887
|
|
52 -0.00005221168374 -0.00000000000000 -0.00052029753989
|
|
53 0.00373234411968 -0.00000000000000 -0.00547183572167
|
|
54 0.00378066348957 0.00000000000000 0.00564559407690
|
|
55 -0.00004626852794 -0.00000000000000 -0.00051727811887
|
|
56 -0.00005221168374 -0.00000000000000 0.00052029753989
|
|
57 0.00373234411968 0.00547183572167 0.00000000000000
|
|
58 0.00378066348957 -0.00564559407690 0.00000000000000
|
|
59 0.00373234411968 -0.00547183572167 0.00000000000000
|
|
60 0.00378066348957 0.00564559407690 0.00000000000000
|
|
61 -0.00004626852794 0.00051727811887 0.00000000000000
|
|
62 -0.00005221168374 -0.00052029753989 0.00000000000000
|
|
63 -0.00004626852794 -0.00051727811887 0.00000000000000
|
|
64 -0.00005221168374 0.00052029753989 0.00000000000000
|
|
frms,max,avg= 4.9603258E-03 6.2230102E-02 -1.513E-06 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file NaClo_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.05370 Average Vxc (hartree)= -0.29273
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband=288, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.79862 -1.79797 -1.79796 -1.79795 -1.79795 -1.79795 -1.79795 -1.79789
|
|
-1.79787 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786
|
|
-1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79786 -1.79785 -1.79785
|
|
-1.79783 -1.79776 -1.79776 -1.79776 -1.79776 -1.79775 -1.79775 -1.79708
|
|
-0.76676 -0.76675 -0.76675 -0.76644 -0.76641 -0.76641 -0.76638 -0.76631
|
|
-0.76628 -0.76628 -0.76627 -0.76626 -0.76626 -0.76625 -0.76624 -0.76623
|
|
-0.76622 -0.76622 -0.76619 -0.76618 -0.76617 -0.76616 -0.76615 -0.76614
|
|
-0.76613 -0.76613 -0.76610 -0.76610 -0.76607 -0.76605 -0.76603 -0.76598
|
|
-0.76598 -0.76597 -0.76597 -0.76596 -0.76596 -0.76595 -0.76593 -0.76593
|
|
-0.76592 -0.76591 -0.76590 -0.76589 -0.76588 -0.76587 -0.76586 -0.76585
|
|
-0.76584 -0.76583 -0.76583 -0.76583 -0.76581 -0.76581 -0.76581 -0.76580
|
|
-0.76579 -0.76578 -0.76578 -0.76577 -0.76577 -0.76577 -0.76576 -0.76574
|
|
-0.76574 -0.76573 -0.76573 -0.76572 -0.76572 -0.76571 -0.76571 -0.76570
|
|
-0.76570 -0.76570 -0.76568 -0.76568 -0.76567 -0.76567 -0.76567 -0.76566
|
|
-0.76566 -0.76565 -0.76565 -0.76564 -0.76563 -0.76562 -0.76561 -0.76561
|
|
-0.76560 -0.76560 -0.76558 -0.76558 -0.76554 -0.76509 -0.76508 -0.76507
|
|
-0.45988 -0.45636 -0.45634 -0.45632 -0.45368 -0.45365 -0.45363 -0.45189
|
|
-0.45172 -0.45170 -0.45167 -0.45041 -0.45034 -0.45032 -0.45032 -0.45030
|
|
-0.45027 -0.44991 -0.44990 -0.44986 -0.44894 -0.44893 -0.44888 -0.44873
|
|
-0.44870 -0.44869 -0.44835 -0.44831 -0.44830 -0.44830 -0.44829 -0.44821
|
|
-0.06206 -0.06205 -0.06204 -0.05822 -0.05390 -0.05389 -0.05389 -0.05278
|
|
-0.05277 -0.05277 -0.05244 -0.05244 -0.05242 -0.05242 -0.05241 -0.05240
|
|
-0.04855 -0.04853 -0.04852 -0.04852 -0.04851 -0.04850 -0.04718 -0.04717
|
|
-0.04715 -0.04494 -0.04494 -0.04494 -0.03368 -0.03367 -0.03363 -0.03363
|
|
-0.03359 -0.03359 -0.03163 -0.03159 -0.03156 -0.03086 -0.03084 -0.03082
|
|
-0.02399 -0.02396 -0.02393 -0.02251 -0.02246 -0.02243 -0.02243 -0.02240
|
|
-0.02236 -0.01893 -0.01892 -0.01889 -0.01889 -0.01887 -0.01886 -0.01780
|
|
-0.01780 -0.01779 -0.01571 -0.01569 -0.01568 -0.01412 -0.01410 -0.01407
|
|
-0.01293 -0.01292 -0.01290 -0.01218 -0.01218 -0.01218 -0.01166 -0.01164
|
|
-0.01162 -0.01144 -0.01101 -0.01099 -0.01095 -0.01095 -0.01090 -0.01090
|
|
-0.00946 -0.00946 -0.00946 -0.00634 -0.00634 -0.00553 -0.00551 -0.00550
|
|
-0.00520 -0.00515 -0.00510 -0.00413 -0.00411 -0.00409 0.00012 0.00012
|
|
0.20327 0.23930 0.23939 0.23948 0.26202 0.26222 0.26228 0.26239
|
|
0.28016 0.28016 0.28017 0.28064 0.28075 0.28085 0.28539 0.28541
|
|
0.28543 0.29726 0.29729 0.29738 0.29738 0.29746 0.29749 0.30943
|
|
0.30947 0.30953 0.30974 0.30983 0.30988 0.31307 0.31312 0.31319
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 2.1462E+00 at reduced coord. 0.5000 0.2500 0.2500
|
|
,Next maximum= 2.1462E+00 at reduced coord. 0.0000 0.7500 0.7500
|
|
, Minimum= -2.3526E-03 at reduced coord. 0.0000 0.7500 0.0000
|
|
,Next minimum= -2.3526E-03 at reduced coord. 0.0000 0.7500 0.5000
|
|
, Integrated= 5.1200E+02
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 4.57719676853751E+02
|
|
Hartree energy = 5.70439849614718E+02
|
|
XC energy = -1.96550108744882E+02
|
|
Ewald energy = -1.09116274645201E+03
|
|
PspCore energy = 1.88437805668699E+01
|
|
Loc. psp. energy= -1.82290229504496E+03
|
|
Spherical terms = 3.57980674801547E+01
|
|
>>>>> Internal E= -2.02781377572636E+03
|
|
|
|
-kT*entropy = -4.10214115241102E-15
|
|
>>>>>>>>> Etotal= -2.02781377572636E+03
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -2.96120440912816E+02
|
|
Ewald energy = -1.09116274645201E+03
|
|
PspCore energy = 1.88437805668699E+01
|
|
Dble-C XC-energy= -5.15818178591538E+02
|
|
Spherical terms = -1.43556180549252E+02
|
|
>>>>> Internal E= -2.02781376593875E+03
|
|
|
|
-kT*entropy = -4.10214115241102E-15
|
|
>>>> Etotal (DC)= -2.02781376593875E+03
|
|
|
|
>Total energy in eV = -5.51796190478860E+04
|
|
>Total DC energy in eV = -5.51796187815516E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.64797298E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.67209169E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.67209169E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.8379E-02 GPa]
|
|
- sigma(1 1)= 7.79060417E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.86156384E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.86156384E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
accesswff 1
|
|
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
amu 2.29897680E+01 3.54527000E+01
|
|
ecut 2.75619940E+01 Hartree
|
|
etotal -2.0278137659E+03
|
|
fcart -3.7697634047E-06 -2.3853969073E-05 -2.3853969073E-05
|
|
-3.3859753725E-06 2.3275928479E-05 2.3275928479E-05
|
|
-3.7697634047E-06 2.3853969073E-05 -2.3853969073E-05
|
|
-3.3859753725E-06 -2.3275928479E-05 2.3275928479E-05
|
|
-3.7697634047E-06 -2.3853969073E-05 2.3853969073E-05
|
|
-3.3859753725E-06 2.3275928479E-05 -2.3275928479E-05
|
|
-3.7697634047E-06 2.3853969073E-05 2.3853969073E-05
|
|
-3.3859753725E-06 -2.3275928479E-05 -2.3275928479E-05
|
|
2.0899560767E-04 -0.0000000000E+00 5.2939559203E-23
|
|
2.6422079088E-04 -0.0000000000E+00 5.2939559203E-23
|
|
2.5852631444E-06 -0.0000000000E+00 5.2939559203E-23
|
|
2.9337313560E-06 -0.0000000000E+00 5.2939559203E-23
|
|
2.5852631444E-06 -0.0000000000E+00 5.2939559203E-23
|
|
2.9337313560E-06 -0.0000000000E+00 5.2939559203E-23
|
|
1.8682717807E-07 -0.0000000000E+00 5.2939559203E-23
|
|
-8.9960090320E-08 -0.0000000000E+00 5.2939559203E-23
|
|
9.0311529310E-05 6.9903169799E-07 5.2939559203E-23
|
|
-5.0249079714E-05 2.5066730310E-07 5.2939559203E-23
|
|
9.0311529310E-05 -6.9903169799E-07 5.2939559203E-23
|
|
-5.0249079714E-05 -2.5066730310E-07 5.2939559203E-23
|
|
8.0074720624E-06 3.2953966166E-07 5.2939560377E-23
|
|
-8.9039621837E-06 3.4552719114E-07 5.2939559203E-23
|
|
8.0074720624E-06 -3.2953966166E-07 5.2939560377E-23
|
|
-8.9039621837E-06 -3.4552719114E-07 5.2939559203E-23
|
|
9.0311529310E-05 -0.0000000000E+00 6.9903169799E-07
|
|
-5.0249079714E-05 -0.0000000000E+00 2.5066730310E-07
|
|
8.0074720624E-06 1.1737788238E-30 3.2953966166E-07
|
|
-8.9039621837E-06 5.8688941191E-31 3.4552719114E-07
|
|
9.0311529310E-05 -0.0000000000E+00 -6.9903169799E-07
|
|
-5.0249079714E-05 -0.0000000000E+00 -2.5066730310E-07
|
|
8.0074720624E-06 1.1737788238E-30 -3.2953966166E-07
|
|
-8.9039621837E-06 -0.0000000000E+00 -3.4552719114E-07
|
|
-1.2101829061E-03 -0.0000000000E+00 5.2939559203E-23
|
|
6.8081161589E-05 -0.0000000000E+00 5.2939559203E-23
|
|
-2.7706523645E-05 -0.0000000000E+00 5.2939559203E-23
|
|
3.4455722616E-05 -0.0000000000E+00 5.2939559203E-23
|
|
-2.7706523645E-05 -0.0000000000E+00 5.2939559203E-23
|
|
3.4455722616E-05 -0.0000000000E+00 5.2939559203E-23
|
|
-9.2391220144E-06 -0.0000000000E+00 5.2939559203E-23
|
|
9.5607016486E-06 -0.0000000000E+00 5.2939559203E-23
|
|
-4.2986542793E-05 6.8780133246E-07 6.8780133246E-07
|
|
2.7769337059E-05 -1.6459258410E-07 -1.6459258410E-07
|
|
-4.2986542793E-05 -6.8780133246E-07 6.8780133246E-07
|
|
2.7769337059E-05 1.6459258410E-07 -1.6459258410E-07
|
|
-4.2986542793E-05 6.8780133246E-07 -6.8780133246E-07
|
|
2.7769337059E-05 -1.6459258410E-07 1.6459258410E-07
|
|
-4.2986542793E-05 -6.8780133246E-07 -6.8780133246E-07
|
|
2.7769337059E-05 1.6459258410E-07 1.6459258410E-07
|
|
7.2582543134E-05 -0.0000000000E+00 1.0641027182E-04
|
|
7.3522205351E-05 2.9344470596E-31 -1.0978933412E-04
|
|
-8.9977968727E-07 -0.0000000000E+00 1.0059458660E-05
|
|
-1.0153556761E-06 -0.0000000000E+00 -1.0118177055E-05
|
|
7.2582543134E-05 -0.0000000000E+00 -1.0641027182E-04
|
|
7.3522205351E-05 2.9344470596E-31 1.0978933412E-04
|
|
-8.9977968727E-07 -0.0000000000E+00 -1.0059458660E-05
|
|
-1.0153556761E-06 -0.0000000000E+00 1.0118177055E-05
|
|
7.2582543134E-05 1.0641027182E-04 5.2939559203E-23
|
|
7.3522205351E-05 -1.0978933412E-04 5.2939559203E-23
|
|
7.2582543134E-05 -1.0641027182E-04 5.2939559203E-23
|
|
7.3522205351E-05 1.0978933412E-04 5.2939559203E-23
|
|
-8.9977968727E-07 1.0059458660E-05 5.2939559203E-23
|
|
-1.0153556761E-06 -1.0118177055E-05 5.2939559203E-23
|
|
-8.9977968727E-07 -1.0059458660E-05 5.2939559203E-23
|
|
-1.0153556761E-06 1.0118177055E-05 5.2939559203E-23
|
|
- fftalg 112
|
|
fft_opt_lob 2
|
|
iprcch 6
|
|
ixc -101130
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 4.30124457E+01
|
|
P mkmem 1
|
|
natom 64
|
|
nband 288
|
|
ngfft 108 108 108
|
|
ngfftdg 180 180 180
|
|
nkpt 1
|
|
- npband 16
|
|
nsym 8
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
paral_kgb 1
|
|
pawecutdg 7.34986508E+01 Hartree
|
|
rprim 2.1506222854E+01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.1506222854E+01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.1506222854E+01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 99
|
|
strten 2.6479729804E-06 2.6720916874E-06 2.6720916874E-06
|
|
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
|
|
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
|
|
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
|
|
tolvrs 1.00000000E-12
|
|
tsmear 1.00000000E-02 Hartree
|
|
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
|
|
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
|
2 2 2 2
|
|
useylm 1
|
|
wfoptalg 14
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.6903014887E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.6903014887E+00 0.0000000000E+00
|
|
5.6903014887E+00 5.6903014887E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.6903014887E+00
|
|
5.6903014887E+00 0.0000000000E+00 5.6903014887E+00
|
|
0.0000000000E+00 5.6903014887E+00 5.6903014887E+00
|
|
5.6903014887E+00 5.6903014887E+00 5.6903014887E+00
|
|
0.0000000000E+00 2.8451507444E+00 2.8451507444E+00
|
|
5.6903014887E+00 2.8451507444E+00 2.8451507444E+00
|
|
0.0000000000E+00 8.5354522331E+00 2.8451507444E+00
|
|
5.6903014887E+00 8.5354522331E+00 2.8451507444E+00
|
|
0.0000000000E+00 2.8451507444E+00 8.5354522331E+00
|
|
5.6903014887E+00 2.8451507444E+00 8.5354522331E+00
|
|
0.0000000000E+00 8.5354522331E+00 8.5354522331E+00
|
|
5.6903014887E+00 8.5354522331E+00 8.5354522331E+00
|
|
2.8451507444E+00 0.0000000000E+00 2.8451507444E+00
|
|
8.5354522331E+00 0.0000000000E+00 2.8451507444E+00
|
|
2.8451507444E+00 5.6903014887E+00 2.8451507444E+00
|
|
8.5354522331E+00 5.6903014887E+00 2.8451507444E+00
|
|
2.8451507444E+00 0.0000000000E+00 8.5354522331E+00
|
|
8.5354522331E+00 0.0000000000E+00 8.5354522331E+00
|
|
2.8451507444E+00 5.6903014887E+00 8.5354522331E+00
|
|
8.5354522331E+00 5.6903014887E+00 8.5354522331E+00
|
|
2.8451507444E+00 2.8451507444E+00 0.0000000000E+00
|
|
8.5354522331E+00 2.8451507444E+00 0.0000000000E+00
|
|
2.8451507444E+00 8.5354522331E+00 0.0000000000E+00
|
|
8.5354522331E+00 8.5354522331E+00 0.0000000000E+00
|
|
2.8451507444E+00 2.8451507444E+00 5.6903014887E+00
|
|
8.5354522331E+00 2.8451507444E+00 5.6903014887E+00
|
|
2.8451507444E+00 8.5354522331E+00 5.6903014887E+00
|
|
8.5354522331E+00 8.5354522331E+00 5.6903014887E+00
|
|
2.8716096048E+00 2.8451507444E+00 2.8451507444E+00
|
|
8.5354522331E+00 2.8451507444E+00 2.8451507444E+00
|
|
2.8451507444E+00 8.5354522331E+00 2.8451507444E+00
|
|
8.5354522331E+00 8.5354522331E+00 2.8451507444E+00
|
|
2.8451507444E+00 2.8451507444E+00 8.5354522331E+00
|
|
8.5354522331E+00 2.8451507444E+00 8.5354522331E+00
|
|
2.8451507444E+00 8.5354522331E+00 8.5354522331E+00
|
|
8.5354522331E+00 8.5354522331E+00 8.5354522331E+00
|
|
2.8451507444E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.5354522331E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.8451507444E+00 5.6903014887E+00 0.0000000000E+00
|
|
8.5354522331E+00 5.6903014887E+00 0.0000000000E+00
|
|
2.8451507444E+00 0.0000000000E+00 5.6903014887E+00
|
|
8.5354522331E+00 0.0000000000E+00 5.6903014887E+00
|
|
2.8451507444E+00 5.6903014887E+00 5.6903014887E+00
|
|
8.5354522331E+00 5.6903014887E+00 5.6903014887E+00
|
|
0.0000000000E+00 2.8451507444E+00 0.0000000000E+00
|
|
5.6903014887E+00 2.8451507444E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.5354522331E+00 0.0000000000E+00
|
|
5.6903014887E+00 8.5354522331E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.8451507444E+00 5.6903014887E+00
|
|
5.6903014887E+00 2.8451507444E+00 5.6903014887E+00
|
|
0.0000000000E+00 8.5354522331E+00 5.6903014887E+00
|
|
5.6903014887E+00 8.5354522331E+00 5.6903014887E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.8451507444E+00
|
|
5.6903014887E+00 0.0000000000E+00 2.8451507444E+00
|
|
0.0000000000E+00 5.6903014887E+00 2.8451507444E+00
|
|
5.6903014887E+00 5.6903014887E+00 2.8451507444E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.5354522331E+00
|
|
5.6903014887E+00 0.0000000000E+00 8.5354522331E+00
|
|
0.0000000000E+00 5.6903014887E+00 8.5354522331E+00
|
|
5.6903014887E+00 5.6903014887E+00 8.5354522331E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0753111427E+01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0753111427E+01 0.0000000000E+00
|
|
1.0753111427E+01 1.0753111427E+01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0753111427E+01
|
|
1.0753111427E+01 0.0000000000E+00 1.0753111427E+01
|
|
0.0000000000E+00 1.0753111427E+01 1.0753111427E+01
|
|
1.0753111427E+01 1.0753111427E+01 1.0753111427E+01
|
|
0.0000000000E+00 5.3765557136E+00 5.3765557136E+00
|
|
1.0753111427E+01 5.3765557136E+00 5.3765557136E+00
|
|
0.0000000000E+00 1.6129667141E+01 5.3765557136E+00
|
|
1.0753111427E+01 1.6129667141E+01 5.3765557136E+00
|
|
0.0000000000E+00 5.3765557136E+00 1.6129667141E+01
|
|
1.0753111427E+01 5.3765557136E+00 1.6129667141E+01
|
|
0.0000000000E+00 1.6129667141E+01 1.6129667141E+01
|
|
1.0753111427E+01 1.6129667141E+01 1.6129667141E+01
|
|
5.3765557136E+00 0.0000000000E+00 5.3765557136E+00
|
|
1.6129667141E+01 0.0000000000E+00 5.3765557136E+00
|
|
5.3765557136E+00 1.0753111427E+01 5.3765557136E+00
|
|
1.6129667141E+01 1.0753111427E+01 5.3765557136E+00
|
|
5.3765557136E+00 0.0000000000E+00 1.6129667141E+01
|
|
1.6129667141E+01 0.0000000000E+00 1.6129667141E+01
|
|
5.3765557136E+00 1.0753111427E+01 1.6129667141E+01
|
|
1.6129667141E+01 1.0753111427E+01 1.6129667141E+01
|
|
5.3765557136E+00 5.3765557136E+00 0.0000000000E+00
|
|
1.6129667141E+01 5.3765557136E+00 0.0000000000E+00
|
|
5.3765557136E+00 1.6129667141E+01 0.0000000000E+00
|
|
1.6129667141E+01 1.6129667141E+01 0.0000000000E+00
|
|
5.3765557136E+00 5.3765557136E+00 1.0753111427E+01
|
|
1.6129667141E+01 5.3765557136E+00 1.0753111427E+01
|
|
5.3765557136E+00 1.6129667141E+01 1.0753111427E+01
|
|
1.6129667141E+01 1.6129667141E+01 1.0753111427E+01
|
|
5.4265557136E+00 5.3765557136E+00 5.3765557136E+00
|
|
1.6129667141E+01 5.3765557136E+00 5.3765557136E+00
|
|
5.3765557136E+00 1.6129667141E+01 5.3765557136E+00
|
|
1.6129667141E+01 1.6129667141E+01 5.3765557136E+00
|
|
5.3765557136E+00 5.3765557136E+00 1.6129667141E+01
|
|
1.6129667141E+01 5.3765557136E+00 1.6129667141E+01
|
|
5.3765557136E+00 1.6129667141E+01 1.6129667141E+01
|
|
1.6129667141E+01 1.6129667141E+01 1.6129667141E+01
|
|
5.3765557136E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6129667141E+01 0.0000000000E+00 0.0000000000E+00
|
|
5.3765557136E+00 1.0753111427E+01 0.0000000000E+00
|
|
1.6129667141E+01 1.0753111427E+01 0.0000000000E+00
|
|
5.3765557136E+00 0.0000000000E+00 1.0753111427E+01
|
|
1.6129667141E+01 0.0000000000E+00 1.0753111427E+01
|
|
5.3765557136E+00 1.0753111427E+01 1.0753111427E+01
|
|
1.6129667141E+01 1.0753111427E+01 1.0753111427E+01
|
|
0.0000000000E+00 5.3765557136E+00 0.0000000000E+00
|
|
1.0753111427E+01 5.3765557136E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.6129667141E+01 0.0000000000E+00
|
|
1.0753111427E+01 1.6129667141E+01 0.0000000000E+00
|
|
0.0000000000E+00 5.3765557136E+00 1.0753111427E+01
|
|
1.0753111427E+01 5.3765557136E+00 1.0753111427E+01
|
|
0.0000000000E+00 1.6129667141E+01 1.0753111427E+01
|
|
1.0753111427E+01 1.6129667141E+01 1.0753111427E+01
|
|
0.0000000000E+00 0.0000000000E+00 5.3765557136E+00
|
|
1.0753111427E+01 0.0000000000E+00 5.3765557136E+00
|
|
0.0000000000E+00 1.0753111427E+01 5.3765557136E+00
|
|
1.0753111427E+01 1.0753111427E+01 5.3765557136E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.6129667141E+01
|
|
1.0753111427E+01 0.0000000000E+00 1.6129667141E+01
|
|
0.0000000000E+00 1.0753111427E+01 1.6129667141E+01
|
|
1.0753111427E+01 1.0753111427E+01 1.6129667141E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
2.5232490849E-01 2.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 7.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 7.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 11.00000 17.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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 http://www.abinit.org/about/?text=acknowledgments.
|
|
|
|
[1] Large scale ab initio calculations based on three levels of parallelization
|
|
F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications.
|
|
This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
|
|
[2] 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.
|
|
|
|
[3] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
Comment : to be cited when LibXC is used (negative value of ixc)
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Strong suggestion to cite this paper.
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[4] ABINIT : First-principles approach of materials and nanosystem properties.
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X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
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D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
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S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
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Computer Phys. Comm. 180, 2582-2615 (2009).
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Comment : the third generic paper describing the ABINIT project.
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Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf .
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The licence allows the authors to put it on the Web.
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[5] A brief introduction to the ABINIT software package.
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X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
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M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
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L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
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Z. Kristallogr. 220, 558-562 (2005).
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Comment : the second generic paper describing the ABINIT project. Note that this paper
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should be cited especially if you are using the GW part of ABINIT, as several authors
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of this part are not in the list of authors of the first or third paper.
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The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
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Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
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the licence allows the authors to put it on the Web).
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-
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- Proc. 0 individual time (sec): cpu= 2000.2 wall= 2002.2
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================================================================================
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Calculation completed.
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.Delivered 3 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 32005.1 wall= 32035.3
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