mirror of https://gitlab.com/QEF/q-e.git
34 lines
992 B
Plaintext
34 lines
992 B
Plaintext
&control
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calculation = 'nscf'
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prefix = 'BAs'
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restart_mode = 'from_scratch'
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pseudo_dir = '../../pseudo/'
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verbosity = 'high'
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/
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&system
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ibrav = 2
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celldm(1) = 9.11
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nat = 2
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ntyp = 2
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ecutwfc = 40.0
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nbnd = 4
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/
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&electrons
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/
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ATOMIC_SPECIES
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B 10.81 B.pz-vbc.UPF
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As 74.922 As.pz-bhs.UPF
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ATOMIC_POSITIONS crystal
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B 0.125 0.125 0.125
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As -0.125 -0.125 -0.125
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K_POINTS crystal
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8
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0.000000000000 0.000000000000 0.000000000000 1.25000000e-01
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0.000000000000 0.000000000000 0.500000000000 1.25000000e-01
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0.000000000000 0.500000000000 0.000000000000 1.25000000e-01
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0.000000000000 0.500000000000 0.500000000000 1.25000000e-01
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0.500000000000 0.000000000000 0.000000000000 1.25000000e-01
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0.500000000000 0.000000000000 0.500000000000 1.25000000e-01
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0.500000000000 0.500000000000 0.000000000000 1.25000000e-01
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0.500000000000 0.500000000000 0.500000000000 1.25000000e-01
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