mirror of https://gitlab.com/QEF/q-e.git
29 lines
619 B
Plaintext
29 lines
619 B
Plaintext
&CONTROL
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calculation = "scf",
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prefix = "CO2",
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pseudo_dir = "/home/pietro/espresso-svn/pseudo",
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outdir = "/home/pietro/espresso-svn/tempdir",
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) =14.0,
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nat = 3,
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ntyp = 2,
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ecutwfc = 80.D0, !better 120
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/
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&ELECTRONS
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conv_thr = 1.D-8,
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mixing_beta = 0.7,
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/
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&IONS
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/
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ATOMIC_SPECIES
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C 12.010 C.pbe-hgh.UPF
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O 15.999 O.pbe-hgh.UPF
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ATOMIC_POSITIONS (angstrom)
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C 3.000042068 3.000042068 3.544613556
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O 3.835408973 3.835408973 3.543705292
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O 2.164548959 2.164548959 3.543681153
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K_POINTS (automatic)
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1 1 1 0 0 0
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