mirror of https://gitlab.com/QEF/q-e.git
38 lines
654 B
Plaintext
38 lines
654 B
Plaintext
&CONTROL
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calculation = 'scf'
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tprnfor = .true.
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tstress = .true.
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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 = 5,
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ntyp = 2,
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ecutwfc = 50.D0,
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! ecutrho = 120.D0,
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tot_charge = +1.0
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nbnd = 8
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! assume_isolated='martyna-tuckerman'
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/
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&ELECTRONS
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conv_thr = 1.D-7,
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mixing_beta = 0.7D0,
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!tqr = .true.
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!tq_smoothing =.true.
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real_space = .true.
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tbeta_smoothing=.true.
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startingwfc='atomic'
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/
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&IONS
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/
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ATOMIC_SPECIES
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N 1.00 N.pbe-kjpaw.UPF
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H 1.00 H.pbe-kjpaw.UPF
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ATOMIC_POSITIONS {bohr}
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N 0.0 0.0 0.0 0 0 0
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H 1.0 1.0 1.0
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H -1.0 -1.0 1.0
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H -1.0 1.0 -1.0
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H 1.0 -1.0 -1.0
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K_POINTS Gamma
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