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pietrodelugaspietrodelugas
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added qe-forge benchmark collection
1 parent 39ac068 commit 058041d

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‎AUSURF112/Au.pbe-nd-van.UPF

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‎AUSURF112/ausurf.in

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

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