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simonpintarelli/Au.in

Created October 18, 2020 10:50
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Au.in
&CONTROL
title = ' DEISA pw benchmark ',
calculation = 'scf',
restart_mode = 'from_scratch', ! 'restart',
tprnfor = .true.,
tstress = true,
etot_conv_thr = 1.d-8,
prefix = 'ausurf'
pseudo_dir = './'
outdir = './'
disk_io = 'none'
/
&SYSTEM
ibrav = 8
celldm(1) = 38.7583
celldm(2) = 0.494393
celldm(3) = 1.569966
nat = 112
ntyp = 1
nbnd = 800
ecutwfc = 25.0
ecutrho = 200.0
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&ELECTRONS
diagonalization='david'
mixing_beta = 0.7
conv_thr=1.d-10
/
ATOMIC_SPECIES
Au 196.96 Au.pbe-nd-van.UPF
K_POINTS (automatic)
2 2 1 1 1 0
CELL_PARAMETERS
38.7583 0.0 0.0
0.0 0.494393 0.0
0.0 0.0 1.569966
ATOMIC_POSITIONS (angstrom)
Au 29.285000 40.578999 7.173000
Au 29.285000 35.511002 7.173000
Au 32.214001 40.578999 7.173000
Au 32.214001 35.511002 7.173000
Au 35.141998 40.578999 7.173000
Au 35.141998 35.511002 7.173000
Au 38.070999 40.578999 7.173000
Au 38.070999 35.511002 7.173000
Au 40.999001 40.578999 7.173000
Au 40.999001 35.511002 7.173000
Au 43.928001 40.578999 7.173000
Au 43.928001 35.511002 7.173000
Au 46.855999 40.578999 7.173000
Au 46.855999 35.511002 7.173000
Au 29.285000 42.270000 4.782000
Au 29.285000 37.202000 4.782000
Au 32.214001 42.270000 4.782000
Au 32.214001 37.202000 4.782000
Au 35.141998 42.270000 4.782000
Au 35.141998 37.202000 4.782000
Au 38.070999 42.270000 4.782000
Au 38.070999 37.202000 4.782000
Au 40.999001 42.270000 4.782000
Au 40.999001 37.202000 4.782000
Au 43.928001 42.270000 4.782000
Au 43.928001 37.202000 4.782000
Au 46.855999 42.270000 4.782000
Au 46.855999 37.202000 4.782000
Au 30.749001 43.115002 7.173000
Au 30.749001 38.047001 7.173000
Au 33.678001 43.115002 7.173000
Au 33.678001 38.047001 7.173000
Au 36.605999 43.115002 7.173000
Au 36.605999 38.047001 7.173000
Au 39.535000 43.115002 7.173000
Au 39.535000 38.047001 7.173000
Au 42.464001 43.115002 7.173000
Au 42.464001 38.047001 7.173000
Au 45.391998 43.115002 7.173000
Au 45.391998 38.047001 7.173000
Au 48.320999 43.115002 7.173000
Au 48.320999 38.047001 7.173000
Au 30.749001 34.666000 4.782000
Au 30.749001 39.737999 4.782000
Au 33.678001 34.666000 4.782000
Au 33.678001 39.737999 4.782000
Au 36.605999 34.666000 4.782000
Au 36.605999 39.737999 4.782000
Au 39.535000 34.666000 4.782000
Au 39.535000 39.737999 4.782000
Au 42.464001 34.666000 4.782000
Au 42.464001 39.737999 4.782000
Au 45.391998 34.666000 4.782000
Au 45.391998 39.737999 4.782000
Au 48.320999 34.666000 4.782000
Au 48.320999 39.737999 4.782000
Au 29.285000 40.578999 0.000000
Au 29.285000 35.511002 0.000000
Au 32.214001 40.578999 0.000000
Au 32.214001 35.511002 0.000000
Au 35.141998 40.578999 0.000000
Au 35.141998 35.511002 0.000000
Au 38.070999 40.578999 0.000000
Au 38.070999 35.511002 0.000000
Au 40.999001 40.578999 0.000000
Au 40.999001 35.511002 0.000000
Au 43.928001 40.578999 0.000000
Au 43.928001 35.511002 0.000000
Au 46.855999 40.578999 0.000000
Au 46.855999 35.511002 0.000000
Au 30.749001 41.424000 2.391000
Au 30.749001 36.355999 2.391000
Au 33.678001 41.424000 2.391000
Au 33.678001 36.355999 2.391000
Au 36.605999 41.424000 2.391000
Au 36.605999 36.355999 2.391000
Au 39.535000 41.424000 2.391000
Au 39.535000 36.355999 2.391000
Au 42.464001 41.424000 2.391000
Au 42.464001 36.355999 2.391000
Au 45.391998 41.424000 2.391000
Au 45.391998 36.355999 2.391000
Au 48.320999 41.424000 2.391000
Au 48.320999 36.355999 2.391000
Au 29.285000 43.959999 2.391000
Au 29.285000 38.893002 2.391000
Au 32.214001 43.959999 2.391000
Au 32.214001 38.893002 2.391000
Au 35.141998 43.959999 2.391000
Au 35.141998 38.893002 2.391000
Au 38.070999 43.959999 2.391000
Au 38.070999 38.893002 2.391000
Au 40.999001 43.959999 2.391000
Au 40.999001 38.893002 2.391000
Au 43.928001 43.959999 2.391000
Au 43.928001 38.893002 2.391000
Au 46.855999 43.959999 2.391000
Au 46.855999 38.893002 2.391000
Au 30.749001 43.115002 0.000000
Au 30.749001 38.047001 0.000000
Au 33.678001 43.115002 0.000000
Au 33.678001 38.047001 0.000000
Au 36.605999 43.115002 0.000000
Au 36.605999 38.047001 0.000000
Au 39.535000 43.115002 0.000000
Au 39.535000 38.047001 0.000000
Au 42.464001 43.115002 0.000000
Au 42.464001 38.047001 0.000000
Au 45.391998 43.115002 0.000000
Au 45.391998 38.047001 0.000000
Au 48.320999 43.115002 0.000000
Au 48.320999 38.047001 0.000000
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