mirror of https://github.com/phonopy/phonopy.git
1446 lines
97 KiB
Plaintext
1446 lines
97 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 11h51 )
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- input file -> Si.in
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- output file -> Si.out
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- root for input files -> Sii
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- root for output files -> Sio
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Symmetries : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.)
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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 = 18 lnmax = 6 mband = 160 mffmem = 1
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P mgfft = 80 mkmem = 2 mpssoang= 3 mpw = 2075
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mqgrid = 6905 natom = 64 nfft = 512000 nkpt = 2
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 4 n1xccc = 1 ntypat = 1 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= 144 nfftf = 2985984
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================================================================================
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P This job should need less than 859.904 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 10.134 Mbytes ; DEN or POT disk file : 22.783 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 2.80855000E+01
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ecut 1.83746627E+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 11
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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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 4.13182113E+01
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P mkmem 2
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natom 64
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nband 160
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ngfft 80 80 80
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ngfftdg 144 144 144
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nkpt 2
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- npband 16
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nsym 4
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ntypat 1
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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 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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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 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occopt 7
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paral_kgb 1
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pawecutdg 5.51239881E+01 Hartree
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rprim 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 2.0659105642E+01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0659105642E+01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 35
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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 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 -0.1250000 -0.1250000
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0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000
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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 1 1 1 1 1 1 1 1
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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
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useylm 1
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wfoptalg 14
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wtk 0.50000 0.50000
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xangst 4.7934769810E+00 4.7828934368E+00 4.7828934368E+00
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1.0249057365E+01 4.7828934368E+00 4.7828934368E+00
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4.7828934368E+00 1.0249057365E+01 4.7828934368E+00
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1.0249057365E+01 1.0249057365E+01 4.7828934368E+00
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4.7828934368E+00 4.7828934368E+00 1.0249057365E+01
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1.0249057365E+01 4.7828934368E+00 1.0249057365E+01
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4.7828934368E+00 1.0249057365E+01 1.0249057365E+01
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1.0249057365E+01 1.0249057365E+01 1.0249057365E+01
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4.7828934368E+00 2.0498114729E+00 2.0498114729E+00
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1.0249057365E+01 2.0498114729E+00 2.0498114729E+00
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4.7828934368E+00 7.5159754007E+00 2.0498114729E+00
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1.0249057365E+01 7.5159754007E+00 2.0498114729E+00
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4.7828934368E+00 2.0498114729E+00 7.5159754007E+00
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1.0249057365E+01 2.0498114729E+00 7.5159754007E+00
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4.7828934368E+00 7.5159754007E+00 7.5159754007E+00
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1.0249057365E+01 7.5159754007E+00 7.5159754007E+00
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2.0498114729E+00 4.7828934368E+00 2.0498114729E+00
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7.5159754007E+00 4.7828934368E+00 2.0498114729E+00
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2.0498114729E+00 1.0249057365E+01 2.0498114729E+00
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7.5159754007E+00 1.0249057365E+01 2.0498114729E+00
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2.0498114729E+00 4.7828934368E+00 7.5159754007E+00
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7.5159754007E+00 4.7828934368E+00 7.5159754007E+00
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2.0498114729E+00 1.0249057365E+01 7.5159754007E+00
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7.5159754007E+00 1.0249057365E+01 7.5159754007E+00
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2.0498114729E+00 2.0498114729E+00 4.7828934368E+00
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7.5159754007E+00 2.0498114729E+00 4.7828934368E+00
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2.0498114729E+00 7.5159754007E+00 4.7828934368E+00
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7.5159754007E+00 7.5159754007E+00 4.7828934368E+00
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2.0498114729E+00 2.0498114729E+00 1.0249057365E+01
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7.5159754007E+00 2.0498114729E+00 1.0249057365E+01
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2.0498114729E+00 7.5159754007E+00 1.0249057365E+01
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7.5159754007E+00 7.5159754007E+00 1.0249057365E+01
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6.8327049097E-01 6.8327049097E-01 6.8327049097E-01
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6.1494344187E+00 6.8327049097E-01 6.8327049097E-01
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6.8327049097E-01 6.1494344187E+00 6.8327049097E-01
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6.1494344187E+00 6.1494344187E+00 6.8327049097E-01
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6.8327049097E-01 6.8327049097E-01 6.1494344187E+00
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6.1494344187E+00 6.8327049097E-01 6.1494344187E+00
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6.8327049097E-01 6.1494344187E+00 6.1494344187E+00
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6.1494344187E+00 6.1494344187E+00 6.1494344187E+00
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6.8327049097E-01 3.4163524549E+00 3.4163524549E+00
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6.1494344187E+00 3.4163524549E+00 3.4163524549E+00
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6.8327049097E-01 8.8825163826E+00 3.4163524549E+00
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6.1494344187E+00 8.8825163826E+00 3.4163524549E+00
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6.8327049097E-01 3.4163524549E+00 8.8825163826E+00
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6.1494344187E+00 3.4163524549E+00 8.8825163826E+00
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6.8327049097E-01 8.8825163826E+00 8.8825163826E+00
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6.1494344187E+00 8.8825163826E+00 8.8825163826E+00
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3.4163524549E+00 6.8327049097E-01 3.4163524549E+00
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8.8825163826E+00 6.8327049097E-01 3.4163524549E+00
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3.4163524549E+00 6.1494344187E+00 3.4163524549E+00
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8.8825163826E+00 6.1494344187E+00 3.4163524549E+00
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3.4163524549E+00 6.8327049097E-01 8.8825163826E+00
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8.8825163826E+00 6.8327049097E-01 8.8825163826E+00
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3.4163524549E+00 6.1494344187E+00 8.8825163826E+00
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8.8825163826E+00 6.1494344187E+00 8.8825163826E+00
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3.4163524549E+00 3.4163524549E+00 6.8327049097E-01
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8.8825163826E+00 3.4163524549E+00 6.8327049097E-01
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3.4163524549E+00 8.8825163826E+00 6.8327049097E-01
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8.8825163826E+00 8.8825163826E+00 6.8327049097E-01
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3.4163524549E+00 3.4163524549E+00 6.1494344187E+00
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8.8825163826E+00 3.4163524549E+00 6.1494344187E+00
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3.4163524549E+00 8.8825163826E+00 6.1494344187E+00
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8.8825163826E+00 8.8825163826E+00 6.1494344187E+00
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xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00
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1.9367911539E+01 9.0383587183E+00 9.0383587183E+00
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9.0383587183E+00 1.9367911539E+01 9.0383587183E+00
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1.9367911539E+01 1.9367911539E+01 9.0383587183E+00
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9.0383587183E+00 9.0383587183E+00 1.9367911539E+01
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1.9367911539E+01 9.0383587183E+00 1.9367911539E+01
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9.0383587183E+00 1.9367911539E+01 1.9367911539E+01
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1.9367911539E+01 1.9367911539E+01 1.9367911539E+01
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9.0383587183E+00 3.8735823079E+00 3.8735823079E+00
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1.9367911539E+01 3.8735823079E+00 3.8735823079E+00
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9.0383587183E+00 1.4203135129E+01 3.8735823079E+00
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1.9367911539E+01 1.4203135129E+01 3.8735823079E+00
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9.0383587183E+00 3.8735823079E+00 1.4203135129E+01
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1.9367911539E+01 3.8735823079E+00 1.4203135129E+01
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9.0383587183E+00 1.4203135129E+01 1.4203135129E+01
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1.9367911539E+01 1.4203135129E+01 1.4203135129E+01
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3.8735823079E+00 9.0383587183E+00 3.8735823079E+00
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1.4203135129E+01 9.0383587183E+00 3.8735823079E+00
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3.8735823079E+00 1.9367911539E+01 3.8735823079E+00
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1.4203135129E+01 1.9367911539E+01 3.8735823079E+00
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3.8735823079E+00 9.0383587183E+00 1.4203135129E+01
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1.4203135129E+01 9.0383587183E+00 1.4203135129E+01
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3.8735823079E+00 1.9367911539E+01 1.4203135129E+01
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1.4203135129E+01 1.9367911539E+01 1.4203135129E+01
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3.8735823079E+00 3.8735823079E+00 9.0383587183E+00
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1.4203135129E+01 3.8735823079E+00 9.0383587183E+00
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3.8735823079E+00 1.4203135129E+01 9.0383587183E+00
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1.4203135129E+01 1.4203135129E+01 9.0383587183E+00
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3.8735823079E+00 3.8735823079E+00 1.9367911539E+01
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1.4203135129E+01 3.8735823079E+00 1.9367911539E+01
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3.8735823079E+00 1.4203135129E+01 1.9367911539E+01
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1.4203135129E+01 1.4203135129E+01 1.9367911539E+01
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1.2911941026E+00 1.2911941026E+00 1.2911941026E+00
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1.1620746924E+01 1.2911941026E+00 1.2911941026E+00
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1.2911941026E+00 1.1620746924E+01 1.2911941026E+00
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1.1620746924E+01 1.1620746924E+01 1.2911941026E+00
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1.2911941026E+00 1.2911941026E+00 1.1620746924E+01
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1.1620746924E+01 1.2911941026E+00 1.1620746924E+01
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1.2911941026E+00 1.1620746924E+01 1.1620746924E+01
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1.1620746924E+01 1.1620746924E+01 1.1620746924E+01
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1.2911941026E+00 6.4559705131E+00 6.4559705131E+00
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1.1620746924E+01 6.4559705131E+00 6.4559705131E+00
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1.2911941026E+00 1.6785523334E+01 6.4559705131E+00
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1.1620746924E+01 1.6785523334E+01 6.4559705131E+00
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1.2911941026E+00 6.4559705131E+00 1.6785523334E+01
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1.1620746924E+01 6.4559705131E+00 1.6785523334E+01
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1.2911941026E+00 1.6785523334E+01 1.6785523334E+01
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1.1620746924E+01 1.6785523334E+01 1.6785523334E+01
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6.4559705131E+00 1.2911941026E+00 6.4559705131E+00
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1.6785523334E+01 1.2911941026E+00 6.4559705131E+00
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6.4559705131E+00 1.1620746924E+01 6.4559705131E+00
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1.6785523334E+01 1.1620746924E+01 6.4559705131E+00
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6.4559705131E+00 1.2911941026E+00 1.6785523334E+01
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1.6785523334E+01 1.2911941026E+00 1.6785523334E+01
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6.4559705131E+00 1.1620746924E+01 1.6785523334E+01
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1.6785523334E+01 1.1620746924E+01 1.6785523334E+01
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6.4559705131E+00 6.4559705131E+00 1.2911941026E+00
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1.6785523334E+01 6.4559705131E+00 1.2911941026E+00
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6.4559705131E+00 1.6785523334E+01 1.2911941026E+00
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1.6785523334E+01 1.6785523334E+01 1.2911941026E+00
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6.4559705131E+00 6.4559705131E+00 1.1620746924E+01
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1.6785523334E+01 6.4559705131E+00 1.1620746924E+01
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6.4559705131E+00 1.6785523334E+01 1.1620746924E+01
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1.6785523334E+01 1.6785523334E+01 1.1620746924E+01
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xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01
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9.3750000000E-01 4.3750000000E-01 4.3750000000E-01
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4.3750000000E-01 9.3750000000E-01 4.3750000000E-01
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|
9.3750000000E-01 9.3750000000E-01 4.3750000000E-01
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4.3750000000E-01 4.3750000000E-01 9.3750000000E-01
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|
9.3750000000E-01 4.3750000000E-01 9.3750000000E-01
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4.3750000000E-01 9.3750000000E-01 9.3750000000E-01
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|
9.3750000000E-01 9.3750000000E-01 9.3750000000E-01
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4.3750000000E-01 1.8750000000E-01 1.8750000000E-01
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|
9.3750000000E-01 1.8750000000E-01 1.8750000000E-01
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4.3750000000E-01 6.8750000000E-01 1.8750000000E-01
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9.3750000000E-01 6.8750000000E-01 1.8750000000E-01
|
|
4.3750000000E-01 1.8750000000E-01 6.8750000000E-01
|
|
9.3750000000E-01 1.8750000000E-01 6.8750000000E-01
|
|
4.3750000000E-01 6.8750000000E-01 6.8750000000E-01
|
|
9.3750000000E-01 6.8750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 4.3750000000E-01 1.8750000000E-01
|
|
6.8750000000E-01 4.3750000000E-01 1.8750000000E-01
|
|
1.8750000000E-01 9.3750000000E-01 1.8750000000E-01
|
|
6.8750000000E-01 9.3750000000E-01 1.8750000000E-01
|
|
1.8750000000E-01 4.3750000000E-01 6.8750000000E-01
|
|
6.8750000000E-01 4.3750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 9.3750000000E-01 6.8750000000E-01
|
|
6.8750000000E-01 9.3750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 1.8750000000E-01 4.3750000000E-01
|
|
6.8750000000E-01 1.8750000000E-01 4.3750000000E-01
|
|
1.8750000000E-01 6.8750000000E-01 4.3750000000E-01
|
|
6.8750000000E-01 6.8750000000E-01 4.3750000000E-01
|
|
1.8750000000E-01 1.8750000000E-01 9.3750000000E-01
|
|
6.8750000000E-01 1.8750000000E-01 9.3750000000E-01
|
|
1.8750000000E-01 6.8750000000E-01 9.3750000000E-01
|
|
6.8750000000E-01 6.8750000000E-01 9.3750000000E-01
|
|
6.2500000000E-02 6.2500000000E-02 6.2500000000E-02
|
|
5.6250000000E-01 6.2500000000E-02 6.2500000000E-02
|
|
6.2500000000E-02 5.6250000000E-01 6.2500000000E-02
|
|
5.6250000000E-01 5.6250000000E-01 6.2500000000E-02
|
|
6.2500000000E-02 6.2500000000E-02 5.6250000000E-01
|
|
5.6250000000E-01 6.2500000000E-02 5.6250000000E-01
|
|
6.2500000000E-02 5.6250000000E-01 5.6250000000E-01
|
|
5.6250000000E-01 5.6250000000E-01 5.6250000000E-01
|
|
6.2500000000E-02 3.1250000000E-01 3.1250000000E-01
|
|
5.6250000000E-01 3.1250000000E-01 3.1250000000E-01
|
|
6.2500000000E-02 8.1250000000E-01 3.1250000000E-01
|
|
5.6250000000E-01 8.1250000000E-01 3.1250000000E-01
|
|
6.2500000000E-02 3.1250000000E-01 8.1250000000E-01
|
|
5.6250000000E-01 3.1250000000E-01 8.1250000000E-01
|
|
6.2500000000E-02 8.1250000000E-01 8.1250000000E-01
|
|
5.6250000000E-01 8.1250000000E-01 8.1250000000E-01
|
|
3.1250000000E-01 6.2500000000E-02 3.1250000000E-01
|
|
8.1250000000E-01 6.2500000000E-02 3.1250000000E-01
|
|
3.1250000000E-01 5.6250000000E-01 3.1250000000E-01
|
|
8.1250000000E-01 5.6250000000E-01 3.1250000000E-01
|
|
3.1250000000E-01 6.2500000000E-02 8.1250000000E-01
|
|
8.1250000000E-01 6.2500000000E-02 8.1250000000E-01
|
|
3.1250000000E-01 5.6250000000E-01 8.1250000000E-01
|
|
8.1250000000E-01 5.6250000000E-01 8.1250000000E-01
|
|
3.1250000000E-01 3.1250000000E-01 6.2500000000E-02
|
|
8.1250000000E-01 3.1250000000E-01 6.2500000000E-02
|
|
3.1250000000E-01 8.1250000000E-01 6.2500000000E-02
|
|
8.1250000000E-01 8.1250000000E-01 6.2500000000E-02
|
|
3.1250000000E-01 3.1250000000E-01 5.6250000000E-01
|
|
8.1250000000E-01 3.1250000000E-01 5.6250000000E-01
|
|
3.1250000000E-01 8.1250000000E-01 5.6250000000E-01
|
|
8.1250000000E-01 8.1250000000E-01 5.6250000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 16
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 20.6591056 0.0000000 0.0000000 G(1)= 0.0484048 0.0000000 0.0000000
|
|
R(2)= 0.0000000 20.6591056 0.0000000 G(2)= 0.0000000 0.0484048 0.0000000
|
|
R(3)= 0.0000000 0.0000000 20.6591056 G(3)= 0.0000000 0.0000000 0.0484048
|
|
Unit cell volume ucvol= 8.8172783E+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= 80 80 80
|
|
ecut(hartree)= 18.375 => boxcut(ratio)= 2.00680
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 144 144 144
|
|
ecut(hartree)= 55.124 => boxcut(ratio)= 2.08553
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is si_pbe_v1_abinit.paw
|
|
- pspatm: opening atomic psp file si_pbe_v1_abinit.paw
|
|
- Si - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.4.0
|
|
- 14.00000 4.00000 20130513 znucl, zion, pspdat
|
|
7 11 2 0 617 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.72329509
|
|
5 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 617 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 749 , AA= 0.65134E-04 BB= 0.16667E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 5
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.24186073E+05 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 160 bands with npw= 2075 for ikpt= 1 by node 0
|
|
P newkpt: treating 160 bands with npw= 2075 for ikpt= 2 by node 0
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2075.000 2075.000
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -255.29489857307 -2.553E+02 1.315E-03 1.313E+02
|
|
ETOT 2 -255.17182308931 1.231E-01 3.106E-04 2.143E+01
|
|
ETOT 3 -255.14055857922 3.126E-02 5.728E-05 3.738E-01
|
|
ETOT 4 -255.14424798947 -3.689E-03 5.903E-05 1.095E-02
|
|
ETOT 5 -255.14433743683 -8.945E-05 2.119E-05 7.551E-04
|
|
ETOT 6 -255.14435616591 -1.873E-05 1.827E-05 9.264E-06
|
|
ETOT 7 -255.14435604476 1.211E-07 7.540E-06 2.098E-07
|
|
ETOT 8 -255.14435604327 1.492E-09 5.336E-06 1.219E-08
|
|
ETOT 9 -255.14435604412 -8.462E-10 5.218E-06 1.671E-10
|
|
ETOT 10 -255.14435604497 -8.499E-10 3.850E-06 1.977E-11
|
|
ETOT 11 -255.14435604496 5.002E-12 3.459E-06 2.032E-12
|
|
ETOT 12 -255.14435604490 6.270E-11 2.670E-06 3.413E-13
|
|
|
|
At SCF step 12 nres2 = 3.41E-13 < tolvrs= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07
|
|
sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 0.516376068801807
|
|
Compensation charge over fine fft grid = 0.516376028769709
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.26601 1.12803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
1.12803 4.52891 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 0.09584 0.00000 0.00000 0.32403 0.00000 0.00001 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 ...
|
|
0.00000 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 0.00000 0.00000 0.00000 ...
|
|
0.00001 0.00004 0.00000 0.00000 0.32403 0.00000 0.00000 1.03459 0.00000 0.00005 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 -0.03268 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.03267 0.00000 ...
|
|
0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ...
|
|
... only 12 components have been written...
|
|
Atom # 64
|
|
0.26601 1.12802 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
1.12802 4.52890 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 -0.00000 -0.00001 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.09584 -0.00000 -0.00000 0.32403 0.00000 -0.00001 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 -0.00000 -0.00005 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.32403 -0.00000 -0.00000 1.03459 0.00000 -0.00005 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.03268 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.03267 0.00000 ...
|
|
-0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03268 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.61556 -0.01736 0.00000 0.00000 0.00427 0.00000 0.00000 -0.00026 0.00000 0.00516 0.00002 0.00000 ...
|
|
-0.01736 0.00040 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00000 0.00000 ...
|
|
0.00000 0.00000 1.24043 0.00671 0.00000 -0.03721 -0.00036 0.00000 0.00268 0.00000 0.00000 0.24129 ...
|
|
0.00000 0.00000 0.00671 1.24043 0.00000 -0.00036 -0.03721 0.00000 0.24129 0.00000 0.00000 0.00268 ...
|
|
0.00427 -0.00010 0.00000 0.00000 1.24034 0.00000 0.00000 -0.03721 0.00000 0.24129 0.00074 0.00000 ...
|
|
0.00000 0.00000 -0.03721 -0.00036 0.00000 0.00127 0.00002 0.00000 -0.00014 0.00000 0.00000 -0.00799 ...
|
|
0.00000 0.00000 -0.00036 -0.03721 0.00000 0.00002 0.00127 0.00000 -0.00799 0.00000 0.00000 -0.00014 ...
|
|
-0.00026 0.00001 0.00000 0.00000 -0.03721 0.00000 0.00000 0.00127 0.00000 -0.00799 -0.00002 0.00000 ...
|
|
0.00000 0.00000 0.00268 0.24129 0.00000 -0.00014 -0.00799 0.00000 0.08617 0.00000 0.00000 0.00083 ...
|
|
0.00516 -0.00009 0.00000 0.00000 0.24129 0.00000 0.00000 -0.00799 0.00000 0.08618 0.00039 0.00000 ...
|
|
0.00002 -0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 -0.00002 0.00000 0.00039 0.02368 0.00000 ...
|
|
0.00000 0.00000 0.24129 0.00268 0.00000 -0.00799 -0.00014 0.00000 0.00083 0.00000 0.00000 0.08617 ...
|
|
... only 12 components have been written...
|
|
Atom # 64
|
|
1.61553 -0.01736 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01736 0.00040 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00003 -0.00000 1.24039 0.00003 0.00002 -0.03721 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.24131 ...
|
|
0.00000 -0.00000 0.00003 1.24038 0.00004 -0.00000 -0.03721 -0.00000 -0.24129 -0.00000 -0.00000 -0.00001 ...
|
|
-0.00002 -0.00000 0.00002 0.00004 1.24041 -0.00000 -0.00000 -0.03721 0.00001 -0.24130 -0.00001 -0.00000 ...
|
|
0.00000 0.00000 -0.03721 -0.00000 -0.00000 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00799 ...
|
|
0.00000 0.00000 -0.00000 -0.03721 -0.00000 0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.03721 -0.00000 -0.00000 0.00127 -0.00000 0.00799 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00001 -0.24129 0.00001 -0.00000 0.00799 -0.00000 0.08617 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.24130 -0.00000 0.00000 0.00799 -0.00000 0.08617 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.02368 0.00000 ...
|
|
0.00000 0.00000 -0.24131 -0.00001 -0.00000 0.00799 0.00000 0.00000 -0.00000 0.00000 0.00000 0.08617 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.6251E-08; max= 2.6696E-06
|
|
0.2500 0.2500 0.2500 1 2.10154E-06 kpt; spin; max resid(k); each band:
|
|
1.00E-19 4.86E-19 1.39E-19 6.44E-19 8.94E-19 4.18E-19 1.16E-18 1.51E-18
|
|
4.46E-18 2.18E-18 7.41E-18 1.93E-17 1.43E-17 1.48E-18 5.15E-18 1.01E-17
|
|
1.44E-18 6.73E-18 8.73E-19 4.25E-18 7.79E-19 5.75E-19 7.92E-19 8.10E-19
|
|
7.84E-19 9.66E-19 5.26E-19 5.22E-19 4.62E-19 5.24E-19 9.92E-19 7.28E-19
|
|
2.30E-18 6.58E-19 4.60E-19 1.13E-18 1.57E-18 8.60E-19 5.01E-19 3.63E-19
|
|
4.68E-19 9.32E-19 3.74E-18 4.40E-18 1.43E-18 6.10E-19 7.61E-19 9.83E-19
|
|
5.97E-19 3.90E-19 4.92E-19 5.17E-19 7.65E-19 7.35E-19 3.14E-19 4.78E-19
|
|
3.16E-19 4.17E-19 1.22E-18 1.88E-18 5.46E-18 4.50E-18 3.51E-18 2.33E-18
|
|
9.84E-19 1.26E-18 1.27E-18 2.80E-18 2.15E-18 6.87E-18 5.52E-18 7.69E-18
|
|
6.54E-18 6.22E-18 2.34E-18 3.24E-18 1.44E-17 9.18E-18 5.62E-19 7.73E-19
|
|
1.68E-18 3.46E-18 2.08E-18 1.33E-18 2.07E-18 1.84E-18 2.48E-18 1.80E-18
|
|
4.36E-18 8.55E-18 3.53E-18 4.45E-18 3.70E-18 4.06E-18 7.24E-18 2.35E-18
|
|
8.30E-19 1.64E-18 2.37E-19 8.12E-19 1.42E-18 2.34E-18 6.30E-18 4.33E-18
|
|
1.55E-18 2.27E-18 3.46E-18 2.87E-18 3.10E-18 7.56E-18 1.35E-17 5.68E-18
|
|
1.19E-18 1.30E-18 2.19E-18 7.99E-19 5.60E-19 4.77E-19 1.56E-18 1.27E-18
|
|
7.44E-19 4.18E-19 6.04E-19 4.30E-19 4.23E-19 2.58E-19 3.47E-19 1.44E-19
|
|
1.38E-18 1.00E-18 7.46E-19 1.13E-18 1.11E-18 8.51E-19 3.56E-17 7.88E-16
|
|
2.34E-16 4.33E-16 1.41E-14 2.13E-14 1.55E-14 6.66E-13 1.75E-12 6.55E-13
|
|
3.70E-13 4.07E-13 6.37E-14 7.41E-11 1.26E-10 7.17E-11 2.78E-10 1.09E-10
|
|
7.49E-11 2.46E-10 1.64E-07 9.09E-08 1.04E-07 3.10E-07 1.56E-06 2.10E-06
|
|
0.2500 -0.2500 0.2500 1 2.66965E-06 kpt; spin; max resid(k); each band:
|
|
1.36E-19 3.70E-19 9.43E-20 8.31E-19 1.51E-18 3.37E-19 9.76E-19 1.44E-18
|
|
3.17E-18 1.48E-18 8.23E-18 8.58E-18 2.67E-18 1.15E-18 1.02E-18 2.81E-17
|
|
1.18E-18 9.16E-19 1.32E-18 3.86E-18 1.05E-18 4.14E-19 9.81E-19 3.90E-19
|
|
9.59E-19 5.15E-19 7.15E-19 7.36E-19 4.94E-19 4.45E-19 6.77E-19 5.56E-19
|
|
1.45E-18 9.66E-19 7.30E-19 4.61E-19 1.15E-18 2.79E-18 2.15E-19 3.47E-19
|
|
3.75E-19 6.49E-18 8.95E-19 1.29E-18 5.92E-19 1.50E-18 1.63E-18 1.07E-18
|
|
9.29E-19 5.15E-19 3.25E-19 5.28E-19 4.05E-19 8.03E-19 2.79E-19 5.33E-19
|
|
3.50E-19 1.89E-18 9.38E-19 9.04E-19 3.65E-18 5.31E-18 2.06E-18 5.14E-18
|
|
1.20E-18 1.27E-18 2.49E-18 2.84E-18 1.83E-18 1.13E-17 1.70E-18 1.33E-17
|
|
9.98E-18 1.20E-17 4.29E-18 3.73E-18 4.90E-18 9.48E-18 2.25E-18 1.11E-18
|
|
2.09E-18 3.08E-18 1.61E-18 1.38E-18 9.29E-19 2.70E-18 4.57E-18 9.65E-18
|
|
4.44E-18 1.46E-18 5.50E-18 3.19E-18 3.96E-18 1.63E-18 6.74E-18 4.65E-18
|
|
2.38E-19 1.63E-18 7.28E-19 2.40E-18 1.40E-18 6.65E-19 1.29E-18 5.70E-18
|
|
7.52E-19 7.01E-19 5.57E-18 8.27E-18 1.46E-17 7.49E-18 3.12E-18 5.88E-18
|
|
1.94E-18 1.03E-18 1.72E-18 3.89E-19 4.08E-19 8.39E-19 4.25E-19 1.48E-18
|
|
1.86E-18 4.16E-19 5.08E-19 2.09E-19 3.33E-19 5.84E-19 9.73E-20 3.99E-19
|
|
4.90E-19 5.59E-19 5.47E-19 1.18E-18 1.19E-18 1.96E-18 1.60E-18 4.90E-16
|
|
1.02E-15 7.17E-16 1.52E-14 1.17E-14 1.78E-14 1.21E-12 1.10E-12 8.90E-13
|
|
3.79E-13 2.87E-13 6.95E-13 1.26E-10 1.35E-10 5.47E-11 2.40E-10 1.00E-10
|
|
2.15E-10 1.97E-10 1.02E-07 1.10E-07 2.72E-07 4.52E-07 4.58E-07 2.67E-06
|
|
reduced coordinates (array xred) for 64 atoms
|
|
0.438468096119 0.437500000000 0.437500000000
|
|
0.937500000000 0.437500000000 0.437500000000
|
|
0.437500000000 0.937500000000 0.437500000000
|
|
0.937500000000 0.937500000000 0.437500000000
|
|
0.437500000000 0.437500000000 0.937500000000
|
|
0.937500000000 0.437500000000 0.937500000000
|
|
0.437500000000 0.937500000000 0.937500000000
|
|
0.937500000000 0.937500000000 0.937500000000
|
|
0.437500000000 0.187500000000 0.187500000000
|
|
0.937500000000 0.187500000000 0.187500000000
|
|
0.437500000000 0.687500000000 0.187500000000
|
|
0.937500000000 0.687500000000 0.187500000000
|
|
0.437500000000 0.187500000000 0.687500000000
|
|
0.937500000000 0.187500000000 0.687500000000
|
|
0.437500000000 0.687500000000 0.687500000000
|
|
0.937500000000 0.687500000000 0.687500000000
|
|
0.187500000000 0.437500000000 0.187500000000
|
|
0.687500000000 0.437500000000 0.187500000000
|
|
0.187500000000 0.937500000000 0.187500000000
|
|
0.687500000000 0.937500000000 0.187500000000
|
|
0.187500000000 0.437500000000 0.687500000000
|
|
0.687500000000 0.437500000000 0.687500000000
|
|
0.187500000000 0.937500000000 0.687500000000
|
|
0.687500000000 0.937500000000 0.687500000000
|
|
0.187500000000 0.187500000000 0.437500000000
|
|
0.687500000000 0.187500000000 0.437500000000
|
|
0.187500000000 0.687500000000 0.437500000000
|
|
0.687500000000 0.687500000000 0.437500000000
|
|
0.187500000000 0.187500000000 0.937500000000
|
|
0.687500000000 0.187500000000 0.937500000000
|
|
0.187500000000 0.687500000000 0.937500000000
|
|
0.687500000000 0.687500000000 0.937500000000
|
|
0.062500000000 0.062500000000 0.062500000000
|
|
0.562500000000 0.062500000000 0.062500000000
|
|
0.062500000000 0.562500000000 0.062500000000
|
|
0.562500000000 0.562500000000 0.062500000000
|
|
0.062500000000 0.062500000000 0.562500000000
|
|
0.562500000000 0.062500000000 0.562500000000
|
|
0.062500000000 0.562500000000 0.562500000000
|
|
0.562500000000 0.562500000000 0.562500000000
|
|
0.062500000000 0.312500000000 0.312500000000
|
|
0.562500000000 0.312500000000 0.312500000000
|
|
0.062500000000 0.812500000000 0.312500000000
|
|
0.562500000000 0.812500000000 0.312500000000
|
|
0.062500000000 0.312500000000 0.812500000000
|
|
0.562500000000 0.312500000000 0.812500000000
|
|
0.062500000000 0.812500000000 0.812500000000
|
|
0.562500000000 0.812500000000 0.812500000000
|
|
0.312500000000 0.062500000000 0.312500000000
|
|
0.812500000000 0.062500000000 0.312500000000
|
|
0.312500000000 0.562500000000 0.312500000000
|
|
0.812500000000 0.562500000000 0.312500000000
|
|
0.312500000000 0.062500000000 0.812500000000
|
|
0.812500000000 0.062500000000 0.812500000000
|
|
0.312500000000 0.562500000000 0.812500000000
|
|
0.812500000000 0.562500000000 0.812500000000
|
|
0.312500000000 0.312500000000 0.062500000000
|
|
0.812500000000 0.312500000000 0.062500000000
|
|
0.312500000000 0.812500000000 0.062500000000
|
|
0.812500000000 0.812500000000 0.062500000000
|
|
0.312500000000 0.312500000000 0.562500000000
|
|
0.812500000000 0.312500000000 0.562500000000
|
|
0.312500000000 0.812500000000 0.562500000000
|
|
0.812500000000 0.812500000000 0.562500000000
|
|
rms dE/dt= 4.7910E-03; max dE/dt= 5.4823E-02; dE/dt below (all hartree)
|
|
1 0.054823165345 0.000000000000 0.000000000000
|
|
2 -0.000078169417 0.000000000000 0.000000000000
|
|
3 -0.000188531625 0.000000000000 0.000000000000
|
|
4 0.000021718500 0.000000000000 0.000000000000
|
|
5 -0.000188531625 0.000000000000 0.000000000000
|
|
6 0.000021718500 0.000000000000 0.000000000000
|
|
7 0.001632874760 0.000000000000 0.000000000000
|
|
8 -0.000083517763 0.000000000000 0.000000000000
|
|
9 0.001825500597 -0.000384013651 -0.000384013651
|
|
10 -0.000002345281 -0.000031526981 -0.000031526981
|
|
11 0.001820088432 -0.000378685184 0.000378685184
|
|
12 -0.000003570416 -0.000031861533 0.000031861533
|
|
13 0.001820088432 0.000378685184 -0.000378685184
|
|
14 -0.000003570416 0.000031861533 -0.000031861533
|
|
15 0.001825500597 0.000384013651 0.000384013651
|
|
16 -0.000002345281 0.000031526981 0.000031526981
|
|
17 -0.000802994166 0.000378982749 -0.000781918462
|
|
18 -0.000810430128 0.000383775884 0.000787936856
|
|
19 -0.000146129089 0.000031715753 0.000260586633
|
|
20 -0.000146342162 0.000031682862 -0.000259847466
|
|
21 -0.000802994166 -0.000378982749 0.000781918462
|
|
22 -0.000810430128 -0.000383775884 -0.000787936856
|
|
23 -0.000146129089 -0.000031715753 -0.000260586633
|
|
24 -0.000146342162 -0.000031682862 0.000259847466
|
|
25 -0.000802994166 -0.000781918462 0.000378982749
|
|
26 -0.000810430128 0.000787936856 0.000383775884
|
|
27 -0.000802994166 0.000781918462 -0.000378982749
|
|
28 -0.000810430128 -0.000787936856 -0.000383775884
|
|
29 -0.000146129089 0.000260586633 0.000031715753
|
|
30 -0.000146342162 -0.000259847466 0.000031682862
|
|
31 -0.000146129089 -0.000260586633 -0.000031715753
|
|
32 -0.000146342162 0.000259847466 -0.000031682862
|
|
33 0.000078074754 -0.000106448010 -0.000106448010
|
|
34 -0.000873911073 -0.000097221077 -0.000097221077
|
|
35 -0.000085559528 -0.000095685688 -0.000087386583
|
|
36 0.000209087681 -0.000169278268 -0.000128829771
|
|
37 -0.000085559528 -0.000087386583 -0.000095685688
|
|
38 0.000209087681 -0.000128829771 -0.000169278268
|
|
39 0.000044500141 -0.000128119820 -0.000128119820
|
|
40 -0.013466136748 -0.009141850161 -0.009141850161
|
|
41 0.000044500141 0.000128119820 0.000128119820
|
|
42 -0.013466136748 0.009141850161 0.009141850161
|
|
43 -0.000085559528 0.000087386583 0.000095685688
|
|
44 0.000209087681 0.000128829771 0.000169278268
|
|
45 -0.000085559528 0.000095685688 0.000087386583
|
|
46 0.000209087681 0.000169278268 0.000128829771
|
|
47 0.000078074754 0.000106448010 0.000106448010
|
|
48 -0.000873911073 0.000097221077 0.000097221077
|
|
49 0.000206908971 0.000127089189 -0.000171067392
|
|
50 -0.000087756450 0.000089263131 -0.000098263171
|
|
51 -0.013328919110 0.008883396177 -0.008883396177
|
|
52 0.000044398064 0.000127785862 -0.000127785862
|
|
53 -0.000869995368 0.000096716811 -0.000096716811
|
|
54 0.000078034234 0.000105996908 -0.000105996908
|
|
55 0.000206908971 0.000171067392 -0.000127089189
|
|
56 -0.000087756450 0.000098263171 -0.000089263131
|
|
57 0.000206908971 -0.000171067392 0.000127089189
|
|
58 -0.000087756450 -0.000098263171 0.000089263131
|
|
59 -0.000869995368 -0.000096716811 0.000096716811
|
|
60 0.000078034234 -0.000105996908 0.000105996908
|
|
61 -0.013328919110 -0.008883396177 0.008883396177
|
|
62 0.000044398064 -0.000127785862 0.000127785862
|
|
63 0.000206908971 -0.000127089189 0.000171067392
|
|
64 -0.000087756450 -0.000089263131 0.000098263171
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 4.79347698097649 4.78289343680469 4.78289343680469
|
|
2 10.24905736458149 4.78289343680469 4.78289343680469
|
|
3 4.78289343680469 10.24905736458149 4.78289343680469
|
|
4 10.24905736458149 10.24905736458149 4.78289343680469
|
|
5 4.78289343680469 4.78289343680469 10.24905736458149
|
|
6 10.24905736458149 4.78289343680469 10.24905736458149
|
|
7 4.78289343680469 10.24905736458149 10.24905736458149
|
|
8 10.24905736458149 10.24905736458149 10.24905736458149
|
|
9 4.78289343680469 2.04981147291630 2.04981147291630
|
|
10 10.24905736458149 2.04981147291630 2.04981147291630
|
|
11 4.78289343680469 7.51597540069309 2.04981147291630
|
|
12 10.24905736458149 7.51597540069309 2.04981147291630
|
|
13 4.78289343680469 2.04981147291630 7.51597540069309
|
|
14 10.24905736458149 2.04981147291630 7.51597540069309
|
|
15 4.78289343680469 7.51597540069309 7.51597540069309
|
|
16 10.24905736458149 7.51597540069309 7.51597540069309
|
|
17 2.04981147291630 4.78289343680469 2.04981147291630
|
|
18 7.51597540069309 4.78289343680469 2.04981147291630
|
|
19 2.04981147291630 10.24905736458149 2.04981147291630
|
|
20 7.51597540069309 10.24905736458149 2.04981147291630
|
|
21 2.04981147291630 4.78289343680469 7.51597540069309
|
|
22 7.51597540069309 4.78289343680469 7.51597540069309
|
|
23 2.04981147291630 10.24905736458149 7.51597540069309
|
|
24 7.51597540069309 10.24905736458149 7.51597540069309
|
|
25 2.04981147291630 2.04981147291630 4.78289343680469
|
|
26 7.51597540069309 2.04981147291630 4.78289343680469
|
|
27 2.04981147291630 7.51597540069309 4.78289343680469
|
|
28 7.51597540069309 7.51597540069309 4.78289343680469
|
|
29 2.04981147291630 2.04981147291630 10.24905736458149
|
|
30 7.51597540069309 2.04981147291630 10.24905736458149
|
|
31 2.04981147291630 7.51597540069309 10.24905736458149
|
|
32 7.51597540069309 7.51597540069309 10.24905736458149
|
|
33 0.68327049097210 0.68327049097210 0.68327049097210
|
|
34 6.14943441874889 0.68327049097210 0.68327049097210
|
|
35 0.68327049097210 6.14943441874889 0.68327049097210
|
|
36 6.14943441874889 6.14943441874889 0.68327049097210
|
|
37 0.68327049097210 0.68327049097210 6.14943441874889
|
|
38 6.14943441874889 0.68327049097210 6.14943441874889
|
|
39 0.68327049097210 6.14943441874889 6.14943441874889
|
|
40 6.14943441874889 6.14943441874889 6.14943441874889
|
|
41 0.68327049097210 3.41635245486049 3.41635245486049
|
|
42 6.14943441874889 3.41635245486049 3.41635245486049
|
|
43 0.68327049097210 8.88251638263729 3.41635245486049
|
|
44 6.14943441874889 8.88251638263729 3.41635245486049
|
|
45 0.68327049097210 3.41635245486049 8.88251638263729
|
|
46 6.14943441874889 3.41635245486049 8.88251638263729
|
|
47 0.68327049097210 8.88251638263729 8.88251638263729
|
|
48 6.14943441874889 8.88251638263729 8.88251638263729
|
|
49 3.41635245486049 0.68327049097210 3.41635245486049
|
|
50 8.88251638263729 0.68327049097210 3.41635245486049
|
|
51 3.41635245486049 6.14943441874889 3.41635245486049
|
|
52 8.88251638263729 6.14943441874889 3.41635245486049
|
|
53 3.41635245486049 0.68327049097210 8.88251638263729
|
|
54 8.88251638263729 0.68327049097210 8.88251638263729
|
|
55 3.41635245486049 6.14943441874889 8.88251638263729
|
|
56 8.88251638263729 6.14943441874889 8.88251638263729
|
|
57 3.41635245486049 3.41635245486049 0.68327049097210
|
|
58 8.88251638263729 3.41635245486049 0.68327049097210
|
|
59 3.41635245486049 8.88251638263729 0.68327049097210
|
|
60 8.88251638263729 8.88251638263729 0.68327049097210
|
|
61 3.41635245486049 3.41635245486049 6.14943441874889
|
|
62 8.88251638263729 3.41635245486049 6.14943441874889
|
|
63 3.41635245486049 8.88251638263729 6.14943441874889
|
|
64 8.88251638263729 8.88251638263729 6.14943441874889
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00265370520758 -0.00000000000000 -0.00000000000000
|
|
2 0.00000378324878 -0.00000000000000 -0.00000000000000
|
|
3 0.00000912531003 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000105180645 -0.00000000000000 -0.00000000000000
|
|
5 0.00000912531003 -0.00000000000000 -0.00000000000000
|
|
6 -0.00000105180645 -0.00000000000000 -0.00000000000000
|
|
7 -0.00007903951258 -0.00000000000000 -0.00000000000000
|
|
8 0.00000404213441 -0.00000000000000 -0.00000000000000
|
|
9 -0.00008836352884 0.00001858810627 0.00001858810627
|
|
10 0.00000011299619 0.00000152605740 0.00000152605740
|
|
11 -0.00008810155405 0.00001833018287 -0.00001833018287
|
|
12 0.00000017229861 0.00000154225134 -0.00000154225134
|
|
13 -0.00008810155405 -0.00001833018287 0.00001833018287
|
|
14 0.00000017229861 -0.00000154225134 0.00000154225134
|
|
15 -0.00008836352884 -0.00001858810627 -0.00001858810627
|
|
16 0.00000011299619 -0.00000152605740 -0.00000152605740
|
|
17 0.00003886825013 -0.00001834458643 0.00003784861141
|
|
18 0.00003922818644 -0.00001857659719 -0.00003813993061
|
|
19 0.00000707282354 -0.00000153519488 -0.00001261364543
|
|
20 0.00000708313729 -0.00000153360280 0.00001257786619
|
|
21 0.00003886825013 0.00001834458643 -0.00003784861141
|
|
22 0.00003922818644 0.00001857659719 0.00003813993061
|
|
23 0.00000707282354 0.00000153519488 0.00001261364543
|
|
24 0.00000708313729 0.00000153360280 -0.00001257786619
|
|
25 0.00003886825013 0.00003784861141 -0.00001834458643
|
|
26 0.00003922818644 -0.00003813993061 -0.00001857659719
|
|
27 0.00003886825013 -0.00003784861141 0.00001834458643
|
|
28 0.00003922818644 0.00003813993061 0.00001857659719
|
|
29 0.00000707282354 -0.00001261364543 -0.00000153519488
|
|
30 0.00000708313729 0.00001257786619 -0.00000153360280
|
|
31 0.00000707282354 0.00001261364543 0.00000153519488
|
|
32 0.00000708313729 -0.00001257786619 0.00000153360280
|
|
33 -0.00000377972002 0.00000515259527 0.00000515259527
|
|
34 0.00004230096925 0.00000470596738 0.00000470596738
|
|
35 0.00000414096568 0.00000463164716 0.00000422993057
|
|
36 -0.00001012137529 0.00000819388173 0.00000623598009
|
|
37 0.00000414096568 0.00000422993057 0.00000463164716
|
|
38 -0.00001012137529 0.00000623598009 0.00000819388173
|
|
39 -0.00000215454736 0.00000620161503 0.00000620161503
|
|
40 0.00065182520969 0.00044250948322 0.00044250948322
|
|
41 -0.00000215454736 -0.00000620161503 -0.00000620161503
|
|
42 0.00065182520969 -0.00044250948322 -0.00044250948322
|
|
43 0.00000414096568 -0.00000422993057 -0.00000463164716
|
|
44 -0.00001012137529 -0.00000623598009 -0.00000819388173
|
|
45 0.00000414096568 -0.00000463164716 -0.00000422993057
|
|
46 -0.00001012137529 -0.00000819388173 -0.00000623598009
|
|
47 -0.00000377972002 -0.00000515259527 -0.00000515259527
|
|
48 0.00004230096925 -0.00000470596738 -0.00000470596738
|
|
49 -0.00001001591527 -0.00000615172754 0.00000828048392
|
|
50 0.00000424730726 -0.00000432076452 0.00000475640973
|
|
51 0.00064518321656 -0.00042999906824 0.00042999906824
|
|
52 -0.00000214960636 -0.00000618544985 0.00000618544985
|
|
53 0.00004211143028 -0.00000468155848 0.00000468155848
|
|
54 -0.00000377775862 -0.00000513075977 0.00000513075977
|
|
55 -0.00001001591527 -0.00000828048392 0.00000615172754
|
|
56 0.00000424730726 -0.00000475640973 0.00000432076452
|
|
57 -0.00001001591527 0.00000828048392 -0.00000615172754
|
|
58 0.00000424730726 0.00000475640973 -0.00000432076452
|
|
59 0.00004211143028 0.00000468155848 -0.00000468155848
|
|
60 -0.00000377775862 0.00000513075977 -0.00000513075977
|
|
61 0.00064518321656 0.00042999906824 -0.00042999906824
|
|
62 -0.00000214960636 0.00000618544985 -0.00000618544985
|
|
63 -0.00001001591527 0.00000615172754 -0.00000828048392
|
|
64 0.00000424730726 0.00000432076452 -0.00000475640973
|
|
frms,max,avg= 2.3190555E-04 2.6537052E-03 5.267E-10 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.13645899687757 -0.00000000000000 -0.00000000000000
|
|
2 0.00019454245774 -0.00000000000000 -0.00000000000000
|
|
3 0.00046924226877 -0.00000000000000 -0.00000000000000
|
|
4 -0.00005408605771 -0.00000000000000 -0.00000000000000
|
|
5 0.00046924226877 -0.00000000000000 -0.00000000000000
|
|
6 -0.00005408605771 -0.00000000000000 -0.00000000000000
|
|
7 -0.00406437481060 -0.00000000000000 -0.00000000000000
|
|
8 0.00020785489124 -0.00000000000000 -0.00000000000000
|
|
9 -0.00454383496395 0.00095583877517 0.00095583877517
|
|
10 0.00000581049741 0.00007847302023 0.00007847302023
|
|
11 -0.00453036367961 0.00094257582209 -0.00094257582209
|
|
12 0.00000885995011 0.00007930574611 -0.00007930574611
|
|
13 -0.00453036367961 -0.00094257582209 0.00094257582209
|
|
14 0.00000885995011 -0.00007930574611 0.00007930574611
|
|
15 -0.00454383496395 -0.00095583877517 -0.00095583877517
|
|
16 0.00000581049741 -0.00007847302023 -0.00007847302023
|
|
17 0.00199868561417 -0.00094331648278 0.00194625368778
|
|
18 0.00201719428191 -0.00095524695450 -0.00196123392185
|
|
19 0.00036369917901 -0.00007894288829 -0.00064861967229
|
|
20 0.00036422953356 -0.00007886101985 0.00064677982979
|
|
21 0.00199868561417 0.00094331648278 -0.00194625368778
|
|
22 0.00201719428191 0.00095524695450 0.00196123392185
|
|
23 0.00036369917901 0.00007894288829 0.00064861967229
|
|
24 0.00036422953356 0.00007886101985 -0.00064677982979
|
|
25 0.00199868561417 0.00194625368778 -0.00094331648278
|
|
26 0.00201719428191 -0.00196123392185 -0.00095524695450
|
|
27 0.00199868561417 -0.00194625368778 0.00094331648278
|
|
28 0.00201719428191 0.00196123392185 0.00095524695450
|
|
29 0.00036369917901 -0.00064861967229 -0.00007894288829
|
|
30 0.00036422953356 0.00064677982979 -0.00007886101985
|
|
31 0.00036369917901 0.00064861967229 0.00007894288829
|
|
32 0.00036422953356 -0.00064677982979 0.00007886101985
|
|
33 -0.00019436100167 0.00026495707949 0.00026495707949
|
|
34 0.00217520311399 0.00024199055186 0.00024199055186
|
|
35 0.00021293699897 0.00023816885290 0.00021751175718
|
|
36 -0.00052046199974 0.00042134630425 0.00032066696218
|
|
37 0.00021293699897 0.00021751175718 0.00023816885290
|
|
38 -0.00052046199974 0.00032066696218 0.00042134630425
|
|
39 -0.00011079127047 0.00031889983981 0.00031889983981
|
|
40 0.03351819712320 0.02275475060909 0.02275475060909
|
|
41 -0.00011079127047 -0.00031889983981 -0.00031889983981
|
|
42 0.03351819712320 -0.02275475060909 -0.02275475060909
|
|
43 0.00021293699897 -0.00021751175718 -0.00023816885290
|
|
44 -0.00052046199974 -0.00032066696218 -0.00042134630425
|
|
45 0.00021293699897 -0.00023816885290 -0.00021751175718
|
|
46 -0.00052046199974 -0.00042134630425 -0.00032066696218
|
|
47 -0.00019436100167 -0.00026495707949 -0.00026495707949
|
|
48 0.00217520311399 -0.00024199055186 -0.00024199055186
|
|
49 -0.00051503902811 -0.00031633452239 0.00042579956729
|
|
50 0.00021840530240 -0.00022218262604 0.00024458440171
|
|
51 0.03317665213263 -0.02211143925941 0.02211143925941
|
|
52 -0.00011053719408 -0.00031806859326 0.00031806859326
|
|
53 0.00216545662918 -0.00024073539599 0.00024073539599
|
|
54 -0.00019426014258 -0.00026383425335 0.00026383425335
|
|
55 -0.00051503902811 -0.00042579956729 0.00031633452239
|
|
56 0.00021840530240 -0.00024458440171 0.00022218262604
|
|
57 -0.00051503902811 0.00042579956729 -0.00031633452239
|
|
58 0.00021840530240 0.00024458440171 -0.00022218262604
|
|
59 0.00216545662918 0.00024073539599 -0.00024073539599
|
|
60 -0.00019426014258 0.00026383425335 -0.00026383425335
|
|
61 0.03317665213263 0.02211143925941 -0.02211143925941
|
|
62 -0.00011053719408 0.00031806859326 -0.00031806859326
|
|
63 -0.00051503902811 0.00031633452239 -0.00042579956729
|
|
64 0.00021840530240 0.00022218262604 -0.00024458440171
|
|
frms,max,avg= 1.1925062E-02 1.3645900E-01 2.708E-08 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 Sio_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17802 Average Vxc (hartree)= -0.34349
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband=160, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.26072 -0.24134 -0.24130 -0.24129 -0.22300 -0.22295 -0.22294 -0.20703
|
|
-0.20341 -0.20337 -0.20335 -0.18819 -0.18809 -0.18809 -0.18808 -0.18806
|
|
-0.18805 -0.18109 -0.18102 -0.18102 -0.16283 -0.16280 -0.16276 -0.14929
|
|
-0.14922 -0.14922 -0.14315 -0.14306 -0.14306 -0.14305 -0.14302 -0.14302
|
|
-0.08646 -0.08638 -0.08638 -0.08637 -0.08633 -0.08633 -0.08283 -0.08277
|
|
-0.08276 -0.07847 -0.07843 -0.07839 -0.07537 -0.07528 -0.07527 -0.04949
|
|
-0.04644 -0.04637 -0.04637 -0.04636 -0.04631 -0.04630 -0.01430 -0.01423
|
|
-0.01421 -0.00203 -0.00198 -0.00197 0.02040 0.02043 0.02044 0.02044
|
|
0.02046 0.02048 0.02258 0.02262 0.02263 0.04285 0.04289 0.04289
|
|
0.04664 0.04665 0.04667 0.04668 0.04672 0.04673 0.04861 0.04866
|
|
0.04868 0.05999 0.06004 0.06005 0.06006 0.06007 0.06010 0.06977
|
|
0.06978 0.06980 0.07025 0.07030 0.07031 0.08306 0.08311 0.08311
|
|
0.08383 0.08389 0.08390 0.08693 0.08695 0.08698 0.09694 0.09701
|
|
0.09704 0.09704 0.09704 0.09706 0.09846 0.09848 0.09852 0.10801
|
|
0.11013 0.11014 0.11018 0.11907 0.11909 0.11913 0.12137 0.12145
|
|
0.12145 0.12720 0.12727 0.13850 0.13852 0.13858 0.15614 0.15621
|
|
0.20070 0.20074 0.20075 0.21688 0.21691 0.21696 0.22528 0.23474
|
|
0.23477 0.23481 0.23948 0.23948 0.23954 0.24537 0.24538 0.24542
|
|
0.24610 0.24612 0.24615 0.25453 0.25456 0.25460 0.25460 0.25461
|
|
0.25465 0.25643 0.26424 0.26425 0.26429 0.27191 0.27212 0.27228
|
|
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 1.99803 1.99796
|
|
0.00134 0.00131 0.00131 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
|
|
kpt# 2, nband=160, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.26072 -0.24133 -0.24132 -0.24127 -0.22299 -0.22297 -0.22293 -0.20704
|
|
-0.20341 -0.20339 -0.20335 -0.18813 -0.18812 -0.18810 -0.18809 -0.18809
|
|
-0.18800 -0.18106 -0.18106 -0.18099 -0.16285 -0.16282 -0.16279 -0.14926
|
|
-0.14926 -0.14919 -0.14310 -0.14310 -0.14307 -0.14306 -0.14305 -0.14297
|
|
-0.08643 -0.08643 -0.08638 -0.08638 -0.08637 -0.08629 -0.08282 -0.08282
|
|
-0.08275 -0.07849 -0.07845 -0.07841 -0.07530 -0.07528 -0.07519 -0.04944
|
|
-0.04644 -0.04643 -0.04637 -0.04637 -0.04637 -0.04629 -0.01425 -0.01423
|
|
-0.01416 -0.00202 -0.00201 -0.00196 0.02040 0.02042 0.02044 0.02044
|
|
0.02046 0.02048 0.02258 0.02259 0.02262 0.04289 0.04289 0.04292
|
|
0.04661 0.04663 0.04667 0.04668 0.04670 0.04671 0.04859 0.04861
|
|
0.04866 0.06001 0.06004 0.06005 0.06005 0.06006 0.06012 0.06975
|
|
0.06977 0.06978 0.07025 0.07026 0.07031 0.08310 0.08310 0.08315
|
|
0.08389 0.08390 0.08395 0.08691 0.08694 0.08696 0.09702 0.09703
|
|
0.09703 0.09704 0.09707 0.09714 0.09843 0.09847 0.09850 0.10806
|
|
0.11009 0.11013 0.11014 0.11904 0.11908 0.11909 0.12145 0.12146
|
|
0.12154 0.12719 0.12725 0.13845 0.13851 0.13853 0.15611 0.15618
|
|
0.20069 0.20070 0.20074 0.21686 0.21691 0.21694 0.22526 0.23471
|
|
0.23475 0.23479 0.23948 0.23953 0.23954 0.24535 0.24539 0.24540
|
|
0.24608 0.24612 0.24614 0.25456 0.25460 0.25460 0.25460 0.25465
|
|
0.25468 0.25640 0.26423 0.26427 0.26428 0.27189 0.27197 0.27223
|
|
occupation numbers for kpt# 2
|
|
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 1.99806 1.99799
|
|
0.00135 0.00134 0.00131 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= 8.4916E-02 at reduced coord. 0.4861 0.4861 0.4861
|
|
,Next maximum= 8.4916E-02 at reduced coord. 0.4861 0.3889 0.3889
|
|
, Minimum= 3.0996E-03 at reduced coord. 0.3125 0.3125 0.3125
|
|
,Next minimum= 3.0996E-03 at reduced coord. 0.3125 0.5625 0.5625
|
|
, Integrated= 2.5600E+02
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 9.61106447474737E+01
|
|
Hartree energy = 1.77937088974250E+01
|
|
XC energy = -1.35446030562187E+02
|
|
Ewald energy = -2.67004744264779E+02
|
|
PspCore energy = 1.40843998345846E+01
|
|
Loc. psp. energy= -7.68626301760324E+01
|
|
Spherical terms = 9.61804884473303E+01
|
|
>>>>> Internal E= -2.55144163076185E+02
|
|
|
|
-kT*entropy = -1.92857500722105E-04
|
|
>>>>>>>>> Etotal= -2.55144355933686E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -4.46702572654308E+00
|
|
Ewald energy = -2.67004744264779E+02
|
|
PspCore energy = 1.40843998345846E+01
|
|
Dble-C XC-energy= -4.92487879902966E+01
|
|
Spherical terms = 5.14919949596347E+01
|
|
>>>>> Internal E= -2.55144163187400E+02
|
|
|
|
-kT*entropy = -1.92857500722105E-04
|
|
>>>> Etotal (DC)= -2.55144356044900E+02
|
|
|
|
>Total energy in eV = -6.94283100902400E+03
|
|
>Total DC energy in eV = -6.94283101205030E+03
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.30112467E-06 sigma(3 2)= -4.03044608E-07
|
|
sigma(2 2)= -5.30921822E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.30921822E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.5612E-01 GPa]
|
|
- sigma(1 1)= -1.55964446E-01 sigma(3 2)= -1.18579798E-02
|
|
- sigma(2 2)= -1.56202567E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.56202567E-01 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 2.80855000E+01
|
|
ecut 1.83746627E+01 Hartree
|
|
etotal -2.5514435604E+02
|
|
fcart -2.6537052076E-03 -2.1175823681E-22 -2.1969917069E-21
|
|
3.7832487781E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
-1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
9.1253100254E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
-1.0518064494E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
-7.9039512581E-05 -2.1175823681E-22 -2.1969917069E-21
|
|
4.0421344134E-06 -2.1175823681E-22 -2.1969917069E-21
|
|
-8.8363528841E-05 1.8588106269E-05 1.8588106269E-05
|
|
1.1299619364E-07 1.5260574034E-06 1.5260574034E-06
|
|
-8.8101554048E-05 1.8330182874E-05 -1.8330182874E-05
|
|
1.7229861201E-07 1.5422513448E-06 -1.5422513448E-06
|
|
-8.8101554048E-05 -1.8330182874E-05 1.8330182874E-05
|
|
1.7229861201E-07 -1.5422513448E-06 1.5422513448E-06
|
|
-8.8363528841E-05 -1.8588106269E-05 -1.8588106269E-05
|
|
1.1299619364E-07 -1.5260574034E-06 -1.5260574034E-06
|
|
3.8868250126E-05 -1.8344586433E-05 3.7848611412E-05
|
|
3.9228186438E-05 -1.8576597188E-05 -3.8139930608E-05
|
|
7.0728235399E-06 -1.5351948830E-06 -1.2613645428E-05
|
|
7.0831372947E-06 -1.5336027952E-06 1.2577866185E-05
|
|
3.8868250126E-05 1.8344586433E-05 -3.7848611412E-05
|
|
3.9228186438E-05 1.8576597188E-05 3.8139930608E-05
|
|
7.0728235399E-06 1.5351948830E-06 1.2613645428E-05
|
|
7.0831372947E-06 1.5336027952E-06 -1.2577866185E-05
|
|
3.8868250126E-05 3.7848611412E-05 -1.8344586433E-05
|
|
3.9228186438E-05 -3.8139930608E-05 -1.8576597188E-05
|
|
3.8868250126E-05 -3.7848611412E-05 1.8344586433E-05
|
|
3.9228186438E-05 3.8139930608E-05 1.8576597188E-05
|
|
7.0728235399E-06 -1.2613645428E-05 -1.5351948830E-06
|
|
7.0831372947E-06 1.2577866185E-05 -1.5336027952E-06
|
|
7.0728235399E-06 1.2613645428E-05 1.5351948830E-06
|
|
7.0831372947E-06 -1.2577866185E-05 1.5336027952E-06
|
|
-3.7797200191E-06 5.1525952683E-06 5.1525952683E-06
|
|
4.2300969252E-05 4.7059673773E-06 4.7059673773E-06
|
|
4.1409656819E-06 4.6316471592E-06 4.2299305721E-06
|
|
-1.0121375290E-05 8.1938817328E-06 6.2359800886E-06
|
|
4.1409656819E-06 4.2299305721E-06 4.6316471592E-06
|
|
-1.0121375290E-05 6.2359800886E-06 8.1938817328E-06
|
|
-2.1545473596E-06 6.2016150269E-06 6.2016150269E-06
|
|
6.5182520969E-04 4.4250948322E-04 4.4250948322E-04
|
|
-2.1545473596E-06 -6.2016150269E-06 -6.2016150269E-06
|
|
6.5182520969E-04 -4.4250948322E-04 -4.4250948322E-04
|
|
4.1409656819E-06 -4.2299305721E-06 -4.6316471592E-06
|
|
-1.0121375290E-05 -6.2359800886E-06 -8.1938817328E-06
|
|
4.1409656819E-06 -4.6316471592E-06 -4.2299305721E-06
|
|
-1.0121375290E-05 -8.1938817328E-06 -6.2359800886E-06
|
|
-3.7797200191E-06 -5.1525952683E-06 -5.1525952683E-06
|
|
4.2300969252E-05 -4.7059673773E-06 -4.7059673773E-06
|
|
-1.0015915273E-05 -6.1517275416E-06 8.2804839179E-06
|
|
4.2473072616E-06 -4.3207645171E-06 4.7564097302E-06
|
|
6.4518321656E-04 -4.2999906824E-04 4.2999906824E-04
|
|
-2.1496063600E-06 -6.1854498540E-06 6.1854498540E-06
|
|
4.2111430284E-05 -4.6815584798E-06 4.6815584798E-06
|
|
-3.7777586218E-06 -5.1307597744E-06 5.1307597744E-06
|
|
-1.0015915273E-05 -8.2804839179E-06 6.1517275416E-06
|
|
4.2473072616E-06 -4.7564097302E-06 4.3207645171E-06
|
|
-1.0015915273E-05 8.2804839179E-06 -6.1517275416E-06
|
|
4.2473072616E-06 4.7564097302E-06 -4.3207645171E-06
|
|
4.2111430284E-05 4.6815584798E-06 -4.6815584798E-06
|
|
-3.7777586218E-06 5.1307597744E-06 -5.1307597744E-06
|
|
6.4518321656E-04 4.2999906824E-04 -4.2999906824E-04
|
|
-2.1496063600E-06 6.1854498540E-06 -6.1854498540E-06
|
|
-1.0015915273E-05 6.1517275416E-06 -8.2804839179E-06
|
|
4.2473072616E-06 4.3207645171E-06 -4.7564097302E-06
|
|
- fftalg 112
|
|
fft_opt_lob 2
|
|
iprcch 6
|
|
ixc 11
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 4.13182113E+01
|
|
P mkmem 2
|
|
natom 64
|
|
nband 160
|
|
ngfft 80 80 80
|
|
ngfftdg 144 144 144
|
|
nkpt 2
|
|
- npband 16
|
|
nsym 4
|
|
ntypat 1
|
|
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
|
|
1.998028 1.997961 0.001342 0.001313 0.001307 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
|
|
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
|
|
1.998055 1.997990 0.001349 0.001342 0.001313 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 5.51239881E+01 Hartree
|
|
rprim 2.0659105642E+01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.0659105642E+01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0659105642E+01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 35
|
|
strten -5.3011246744E-06 -5.3092182187E-06 -5.3092182187E-06
|
|
-4.0304460767E-07 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 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.1250000 -0.1250000
|
|
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 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
|
|
useylm 1
|
|
wfoptalg 14
|
|
wtk 0.50000 0.50000
|
|
xangst 4.7934769810E+00 4.7828934368E+00 4.7828934368E+00
|
|
1.0249057365E+01 4.7828934368E+00 4.7828934368E+00
|
|
4.7828934368E+00 1.0249057365E+01 4.7828934368E+00
|
|
1.0249057365E+01 1.0249057365E+01 4.7828934368E+00
|
|
4.7828934368E+00 4.7828934368E+00 1.0249057365E+01
|
|
1.0249057365E+01 4.7828934368E+00 1.0249057365E+01
|
|
4.7828934368E+00 1.0249057365E+01 1.0249057365E+01
|
|
1.0249057365E+01 1.0249057365E+01 1.0249057365E+01
|
|
4.7828934368E+00 2.0498114729E+00 2.0498114729E+00
|
|
1.0249057365E+01 2.0498114729E+00 2.0498114729E+00
|
|
4.7828934368E+00 7.5159754007E+00 2.0498114729E+00
|
|
1.0249057365E+01 7.5159754007E+00 2.0498114729E+00
|
|
4.7828934368E+00 2.0498114729E+00 7.5159754007E+00
|
|
1.0249057365E+01 2.0498114729E+00 7.5159754007E+00
|
|
4.7828934368E+00 7.5159754007E+00 7.5159754007E+00
|
|
1.0249057365E+01 7.5159754007E+00 7.5159754007E+00
|
|
2.0498114729E+00 4.7828934368E+00 2.0498114729E+00
|
|
7.5159754007E+00 4.7828934368E+00 2.0498114729E+00
|
|
2.0498114729E+00 1.0249057365E+01 2.0498114729E+00
|
|
7.5159754007E+00 1.0249057365E+01 2.0498114729E+00
|
|
2.0498114729E+00 4.7828934368E+00 7.5159754007E+00
|
|
7.5159754007E+00 4.7828934368E+00 7.5159754007E+00
|
|
2.0498114729E+00 1.0249057365E+01 7.5159754007E+00
|
|
7.5159754007E+00 1.0249057365E+01 7.5159754007E+00
|
|
2.0498114729E+00 2.0498114729E+00 4.7828934368E+00
|
|
7.5159754007E+00 2.0498114729E+00 4.7828934368E+00
|
|
2.0498114729E+00 7.5159754007E+00 4.7828934368E+00
|
|
7.5159754007E+00 7.5159754007E+00 4.7828934368E+00
|
|
2.0498114729E+00 2.0498114729E+00 1.0249057365E+01
|
|
7.5159754007E+00 2.0498114729E+00 1.0249057365E+01
|
|
2.0498114729E+00 7.5159754007E+00 1.0249057365E+01
|
|
7.5159754007E+00 7.5159754007E+00 1.0249057365E+01
|
|
6.8327049097E-01 6.8327049097E-01 6.8327049097E-01
|
|
6.1494344187E+00 6.8327049097E-01 6.8327049097E-01
|
|
6.8327049097E-01 6.1494344187E+00 6.8327049097E-01
|
|
6.1494344187E+00 6.1494344187E+00 6.8327049097E-01
|
|
6.8327049097E-01 6.8327049097E-01 6.1494344187E+00
|
|
6.1494344187E+00 6.8327049097E-01 6.1494344187E+00
|
|
6.8327049097E-01 6.1494344187E+00 6.1494344187E+00
|
|
6.1494344187E+00 6.1494344187E+00 6.1494344187E+00
|
|
6.8327049097E-01 3.4163524549E+00 3.4163524549E+00
|
|
6.1494344187E+00 3.4163524549E+00 3.4163524549E+00
|
|
6.8327049097E-01 8.8825163826E+00 3.4163524549E+00
|
|
6.1494344187E+00 8.8825163826E+00 3.4163524549E+00
|
|
6.8327049097E-01 3.4163524549E+00 8.8825163826E+00
|
|
6.1494344187E+00 3.4163524549E+00 8.8825163826E+00
|
|
6.8327049097E-01 8.8825163826E+00 8.8825163826E+00
|
|
6.1494344187E+00 8.8825163826E+00 8.8825163826E+00
|
|
3.4163524549E+00 6.8327049097E-01 3.4163524549E+00
|
|
8.8825163826E+00 6.8327049097E-01 3.4163524549E+00
|
|
3.4163524549E+00 6.1494344187E+00 3.4163524549E+00
|
|
8.8825163826E+00 6.1494344187E+00 3.4163524549E+00
|
|
3.4163524549E+00 6.8327049097E-01 8.8825163826E+00
|
|
8.8825163826E+00 6.8327049097E-01 8.8825163826E+00
|
|
3.4163524549E+00 6.1494344187E+00 8.8825163826E+00
|
|
8.8825163826E+00 6.1494344187E+00 8.8825163826E+00
|
|
3.4163524549E+00 3.4163524549E+00 6.8327049097E-01
|
|
8.8825163826E+00 3.4163524549E+00 6.8327049097E-01
|
|
3.4163524549E+00 8.8825163826E+00 6.8327049097E-01
|
|
8.8825163826E+00 8.8825163826E+00 6.8327049097E-01
|
|
3.4163524549E+00 3.4163524549E+00 6.1494344187E+00
|
|
8.8825163826E+00 3.4163524549E+00 6.1494344187E+00
|
|
3.4163524549E+00 8.8825163826E+00 6.1494344187E+00
|
|
8.8825163826E+00 8.8825163826E+00 6.1494344187E+00
|
|
xcart 9.0583587183E+00 9.0383587183E+00 9.0383587183E+00
|
|
1.9367911539E+01 9.0383587183E+00 9.0383587183E+00
|
|
9.0383587183E+00 1.9367911539E+01 9.0383587183E+00
|
|
1.9367911539E+01 1.9367911539E+01 9.0383587183E+00
|
|
9.0383587183E+00 9.0383587183E+00 1.9367911539E+01
|
|
1.9367911539E+01 9.0383587183E+00 1.9367911539E+01
|
|
9.0383587183E+00 1.9367911539E+01 1.9367911539E+01
|
|
1.9367911539E+01 1.9367911539E+01 1.9367911539E+01
|
|
9.0383587183E+00 3.8735823079E+00 3.8735823079E+00
|
|
1.9367911539E+01 3.8735823079E+00 3.8735823079E+00
|
|
9.0383587183E+00 1.4203135129E+01 3.8735823079E+00
|
|
1.9367911539E+01 1.4203135129E+01 3.8735823079E+00
|
|
9.0383587183E+00 3.8735823079E+00 1.4203135129E+01
|
|
1.9367911539E+01 3.8735823079E+00 1.4203135129E+01
|
|
9.0383587183E+00 1.4203135129E+01 1.4203135129E+01
|
|
1.9367911539E+01 1.4203135129E+01 1.4203135129E+01
|
|
3.8735823079E+00 9.0383587183E+00 3.8735823079E+00
|
|
1.4203135129E+01 9.0383587183E+00 3.8735823079E+00
|
|
3.8735823079E+00 1.9367911539E+01 3.8735823079E+00
|
|
1.4203135129E+01 1.9367911539E+01 3.8735823079E+00
|
|
3.8735823079E+00 9.0383587183E+00 1.4203135129E+01
|
|
1.4203135129E+01 9.0383587183E+00 1.4203135129E+01
|
|
3.8735823079E+00 1.9367911539E+01 1.4203135129E+01
|
|
1.4203135129E+01 1.9367911539E+01 1.4203135129E+01
|
|
3.8735823079E+00 3.8735823079E+00 9.0383587183E+00
|
|
1.4203135129E+01 3.8735823079E+00 9.0383587183E+00
|
|
3.8735823079E+00 1.4203135129E+01 9.0383587183E+00
|
|
1.4203135129E+01 1.4203135129E+01 9.0383587183E+00
|
|
3.8735823079E+00 3.8735823079E+00 1.9367911539E+01
|
|
1.4203135129E+01 3.8735823079E+00 1.9367911539E+01
|
|
3.8735823079E+00 1.4203135129E+01 1.9367911539E+01
|
|
1.4203135129E+01 1.4203135129E+01 1.9367911539E+01
|
|
1.2911941026E+00 1.2911941026E+00 1.2911941026E+00
|
|
1.1620746924E+01 1.2911941026E+00 1.2911941026E+00
|
|
1.2911941026E+00 1.1620746924E+01 1.2911941026E+00
|
|
1.1620746924E+01 1.1620746924E+01 1.2911941026E+00
|
|
1.2911941026E+00 1.2911941026E+00 1.1620746924E+01
|
|
1.1620746924E+01 1.2911941026E+00 1.1620746924E+01
|
|
1.2911941026E+00 1.1620746924E+01 1.1620746924E+01
|
|
1.1620746924E+01 1.1620746924E+01 1.1620746924E+01
|
|
1.2911941026E+00 6.4559705131E+00 6.4559705131E+00
|
|
1.1620746924E+01 6.4559705131E+00 6.4559705131E+00
|
|
1.2911941026E+00 1.6785523334E+01 6.4559705131E+00
|
|
1.1620746924E+01 1.6785523334E+01 6.4559705131E+00
|
|
1.2911941026E+00 6.4559705131E+00 1.6785523334E+01
|
|
1.1620746924E+01 6.4559705131E+00 1.6785523334E+01
|
|
1.2911941026E+00 1.6785523334E+01 1.6785523334E+01
|
|
1.1620746924E+01 1.6785523334E+01 1.6785523334E+01
|
|
6.4559705131E+00 1.2911941026E+00 6.4559705131E+00
|
|
1.6785523334E+01 1.2911941026E+00 6.4559705131E+00
|
|
6.4559705131E+00 1.1620746924E+01 6.4559705131E+00
|
|
1.6785523334E+01 1.1620746924E+01 6.4559705131E+00
|
|
6.4559705131E+00 1.2911941026E+00 1.6785523334E+01
|
|
1.6785523334E+01 1.2911941026E+00 1.6785523334E+01
|
|
6.4559705131E+00 1.1620746924E+01 1.6785523334E+01
|
|
1.6785523334E+01 1.1620746924E+01 1.6785523334E+01
|
|
6.4559705131E+00 6.4559705131E+00 1.2911941026E+00
|
|
1.6785523334E+01 6.4559705131E+00 1.2911941026E+00
|
|
6.4559705131E+00 1.6785523334E+01 1.2911941026E+00
|
|
1.6785523334E+01 1.6785523334E+01 1.2911941026E+00
|
|
6.4559705131E+00 6.4559705131E+00 1.1620746924E+01
|
|
1.6785523334E+01 6.4559705131E+00 1.1620746924E+01
|
|
6.4559705131E+00 1.6785523334E+01 1.1620746924E+01
|
|
1.6785523334E+01 1.6785523334E+01 1.1620746924E+01
|
|
xred 4.3846809612E-01 4.3750000000E-01 4.3750000000E-01
|
|
9.3750000000E-01 4.3750000000E-01 4.3750000000E-01
|
|
4.3750000000E-01 9.3750000000E-01 4.3750000000E-01
|
|
9.3750000000E-01 9.3750000000E-01 4.3750000000E-01
|
|
4.3750000000E-01 4.3750000000E-01 9.3750000000E-01
|
|
9.3750000000E-01 4.3750000000E-01 9.3750000000E-01
|
|
4.3750000000E-01 9.3750000000E-01 9.3750000000E-01
|
|
9.3750000000E-01 9.3750000000E-01 9.3750000000E-01
|
|
4.3750000000E-01 1.8750000000E-01 1.8750000000E-01
|
|
9.3750000000E-01 1.8750000000E-01 1.8750000000E-01
|
|
4.3750000000E-01 6.8750000000E-01 1.8750000000E-01
|
|
9.3750000000E-01 6.8750000000E-01 1.8750000000E-01
|
|
4.3750000000E-01 1.8750000000E-01 6.8750000000E-01
|
|
9.3750000000E-01 1.8750000000E-01 6.8750000000E-01
|
|
4.3750000000E-01 6.8750000000E-01 6.8750000000E-01
|
|
9.3750000000E-01 6.8750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 4.3750000000E-01 1.8750000000E-01
|
|
6.8750000000E-01 4.3750000000E-01 1.8750000000E-01
|
|
1.8750000000E-01 9.3750000000E-01 1.8750000000E-01
|
|
6.8750000000E-01 9.3750000000E-01 1.8750000000E-01
|
|
1.8750000000E-01 4.3750000000E-01 6.8750000000E-01
|
|
6.8750000000E-01 4.3750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 9.3750000000E-01 6.8750000000E-01
|
|
6.8750000000E-01 9.3750000000E-01 6.8750000000E-01
|
|
1.8750000000E-01 1.8750000000E-01 4.3750000000E-01
|
|
6.8750000000E-01 1.8750000000E-01 4.3750000000E-01
|
|
1.8750000000E-01 6.8750000000E-01 4.3750000000E-01
|
|
6.8750000000E-01 6.8750000000E-01 4.3750000000E-01
|
|
1.8750000000E-01 1.8750000000E-01 9.3750000000E-01
|
|
6.8750000000E-01 1.8750000000E-01 9.3750000000E-01
|
|
1.8750000000E-01 6.8750000000E-01 9.3750000000E-01
|
|
6.8750000000E-01 6.8750000000E-01 9.3750000000E-01
|
|
6.2500000000E-02 6.2500000000E-02 6.2500000000E-02
|
|
5.6250000000E-01 6.2500000000E-02 6.2500000000E-02
|
|
6.2500000000E-02 5.6250000000E-01 6.2500000000E-02
|
|
5.6250000000E-01 5.6250000000E-01 6.2500000000E-02
|
|
6.2500000000E-02 6.2500000000E-02 5.6250000000E-01
|
|
5.6250000000E-01 6.2500000000E-02 5.6250000000E-01
|
|
6.2500000000E-02 5.6250000000E-01 5.6250000000E-01
|
|
5.6250000000E-01 5.6250000000E-01 5.6250000000E-01
|
|
6.2500000000E-02 3.1250000000E-01 3.1250000000E-01
|
|
5.6250000000E-01 3.1250000000E-01 3.1250000000E-01
|
|
6.2500000000E-02 8.1250000000E-01 3.1250000000E-01
|
|
5.6250000000E-01 8.1250000000E-01 3.1250000000E-01
|
|
6.2500000000E-02 3.1250000000E-01 8.1250000000E-01
|
|
5.6250000000E-01 3.1250000000E-01 8.1250000000E-01
|
|
6.2500000000E-02 8.1250000000E-01 8.1250000000E-01
|
|
5.6250000000E-01 8.1250000000E-01 8.1250000000E-01
|
|
3.1250000000E-01 6.2500000000E-02 3.1250000000E-01
|
|
8.1250000000E-01 6.2500000000E-02 3.1250000000E-01
|
|
3.1250000000E-01 5.6250000000E-01 3.1250000000E-01
|
|
8.1250000000E-01 5.6250000000E-01 3.1250000000E-01
|
|
3.1250000000E-01 6.2500000000E-02 8.1250000000E-01
|
|
8.1250000000E-01 6.2500000000E-02 8.1250000000E-01
|
|
3.1250000000E-01 5.6250000000E-01 8.1250000000E-01
|
|
8.1250000000E-01 5.6250000000E-01 8.1250000000E-01
|
|
3.1250000000E-01 3.1250000000E-01 6.2500000000E-02
|
|
8.1250000000E-01 3.1250000000E-01 6.2500000000E-02
|
|
3.1250000000E-01 8.1250000000E-01 6.2500000000E-02
|
|
8.1250000000E-01 8.1250000000E-01 6.2500000000E-02
|
|
3.1250000000E-01 3.1250000000E-01 5.6250000000E-01
|
|
8.1250000000E-01 3.1250000000E-01 5.6250000000E-01
|
|
3.1250000000E-01 8.1250000000E-01 5.6250000000E-01
|
|
8.1250000000E-01 8.1250000000E-01 5.6250000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also 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] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
Comment : the third generic paper describing the ABINIT project.
|
|
Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
The licence allows the authors to put it on the Web.
|
|
|
|
[4] A brief introduction to the ABINIT software package.
|
|
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
Z. Kristallogr. 220, 558-562 (2005).
|
|
Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
of this part are not in the list of authors of the first or third paper.
|
|
The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
the licence allows the authors to put it on the Web).
|
|
|
|
|
|
And optionally :
|
|
|
|
[5] First-principles computation of material properties : the ABINIT software project.
|
|
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
Comment : the original paper describing the ABINIT project.
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 512.5 wall= 513.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 8199.2 wall= 8207.7
|