mirror of https://gitlab.com/QEF/q-e.git
28 lines
504 B
Plaintext
28 lines
504 B
Plaintext
&control
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calculation = 'relax',
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/
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&system
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ibrav = 1,
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celldm(1) = 12.0,
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nat = 3,
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ntyp = 2,
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nbnd = 4,
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ecutwfc = 80,
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ecutfock=160,
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input_dft = 'X3LYP'
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exxdiv_treatment = 'gygi-baldereschi'
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x_gamma_extrapolation = .TRUE.
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/
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&electrons
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/
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&ions
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/
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ATOMIC_SPECIES
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O 16.0d0 O.blyp-mt.UPF
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H 1.00d0 H.blyp-vbc.UPF
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ATOMIC_POSITIONS (bohr)
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O 0.0099 0.0099 0.0000
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H 1.8325 -0.2243 -0.0001
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H -0.2243 1.8325 0.0002
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K_POINTS gamma
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