mirror of https://gitlab.com/QEF/q-e.git
34 lines
661 B
Plaintext
34 lines
661 B
Plaintext
&control
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calculation='scf'
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prefix='bn'
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outdir='./'
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pseudo_dir = '../../pseudo'
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restart_mode='from_scratch'
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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= 4,
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celldm(1) = 4.6895
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celldm(3) = 8.52969399 ! c/a = 40 Bohr
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ntyp = 2,
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nat = 2,
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ecutwfc = 40,
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occupations='fixed',
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assume_isolated='2D',
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/
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&electrons
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diagonalization='david'
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mixing_beta = 0.7
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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B 10.81 B-PBE.upf
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N 14.00674 N-PBE.upf
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ATOMIC_POSITIONS crystal
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B 0.000000000000 0.000000000000 0.000000000
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N 0.666666666667 0.333333333333 0.000000000
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K_POINTS automatic
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4 4 1 0 0 0
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