mirror of https://gitlab.com/QEF/q-e.git
34 lines
709 B
Plaintext
34 lines
709 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 = 6,
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celldm(1) = 5.4235090117D0,
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celldm(3) = 6.3639610306789276D0,
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nat = 4,
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ntyp = 1,
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ecutwfc = 15.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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nr3 = 144,
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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 0.00000000 0.00000000 4.2426406871192848
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Al 0.50000000 0.50000000 3.5355339059327378
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Al 0.00000000 0.00000000 2.8284271247461898
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Al 0.50000000 0.50000000 2.1213203435596428
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K_POINTS {automatic}
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3 3 1 1 1 0
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