mirror of https://gitlab.com/QEF/q-e.git
48 lines
923 B
Plaintext
48 lines
923 B
Plaintext
&control
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calculation='nscf'
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pseudo_dir = '/home/giannozz/New-sesame/pseudo/',
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outdir='/home/giannozz/tmp/'
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prefix='ni'
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin = 2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0, nbnd = 8
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/
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&electrons
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/
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ATOMIC_SPECIES
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Ni 58.69 NiUS.RRKJ3.UPF
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ATOMIC_POSITIONS
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Ni 0.0 0.0 0.0
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K_POINTS
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28
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0.0 0.0 0.0 1.0
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0.0 0.0 0.1 1.0
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0.0 0.0 0.2 1.0
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0.0 0.0 0.3 1.0
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0.0 0.0 0.4 1.0
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0.0 0.0 0.5 1.0
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0.0 0.0 0.6 1.0
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0.0 0.0 0.7 1.0
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0.0 0.0 0.8 1.0
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0.0 0.0 0.9 1.0
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0.0 0.0 1.0 1.0
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0.0 0.0 0.0 1.0
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0.0 0.1 0.1 1.0
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0.0 0.2 0.2 1.0
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0.0 0.3 0.3 1.0
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0.0 0.4 0.4 1.0
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0.0 0.5 0.5 1.0
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0.0 0.6 0.6 1.0
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0.0 0.7 0.7 1.0
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0.0 0.8 0.8 1.0
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0.0 0.9 0.9 1.0
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0.0 1.0 1.0 1.0
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0.0 0.0 0.0 1.0
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0.1 0.1 0.1 1.0
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0.2 0.2 0.2 1.0
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0.3 0.3 0.3 1.0
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0.4 0.4 0.4 1.0
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0.5 0.5 0.5 1.0
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