mirror of https://gitlab.com/QEF/q-e.git
32 lines
648 B
Plaintext
32 lines
648 B
Plaintext
&CONTROL
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calculation = "scf",
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pseudo_dir = "/home/giannozz/espresso/pseudo",
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outdir = "/home/giannozz/tmp",
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 7.67000000D0,
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nat = 4,
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ntyp = 1,
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ecutwfc = 25.D0,
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occupations = "smearing",
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smearing = "m-v",
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degauss = 0.05D0,
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/
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&ELECTRONS
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conv_thr = 1.D-10,
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mixing_beta = 0.7D0,
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/
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ATOMIC_SPECIES
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Al 1.0 Al.pbe-rrkj.UPF
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ATOMIC_POSITIONS
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Al 0.0000000 0.0000000 0.000000
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Al 0.5000000 0.5000000 0.000000
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Al 0.0000000 0.5000000 0.500000
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Al 0.5000000 0.0000000 0.500000
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K_POINTS {automatic}
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3 3 3 1 1 1
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