mirror of https://gitlab.com/QEF/q-e.git
30 lines
772 B
Plaintext
30 lines
772 B
Plaintext
&CONTROL
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calculation = 'scf' ,
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tprnfor = .true.
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tstress = .false.
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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 = 2,
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ntyp = 2,
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ecutwfc = 80,
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ecutfock=160,
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input_dft = 'X3LYP'
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nspin = 2
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nbnd = 4
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tot_magnetization = 1.0
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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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conv_thr = 1.0d-7
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/
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ATOMIC_SPECIES
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H 1.0 H.blyp-vbc.UPF
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O 16.0 O.blyp-mt.UPF
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ATOMIC_POSITIONS angstrom
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H 0.0 0.0 0.0
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O 0.6 0.6 0.6
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K_POINTS gamma
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