mirror of https://gitlab.com/QEF/q-e.git
28 lines
678 B
Plaintext
28 lines
678 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='bn',
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pseudo_dir = '/home/paulatto/espresso/pseudo/',
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outdir='/home/paulatto/espresso/tempdir/'
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wf_collect = .false.
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/
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&system
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ibrav= 4, celldm(1) =4.7419, celldm(3) =4.3, nat= 2, ntyp= 2,
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ecutwfc =55,
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ecutrho =440,
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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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conv_thr = 1d-10
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF
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N 14.00674 N.pbe-n-kjpaw_psl.0.1.UPF
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ATOMIC_POSITIONS (alat)
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B 0.000000000 0.288675135 0.000000000
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N 0.000000000 -0.288675135 0.000000000
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K_POINTS {automatic}
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12 12 1 0 0 0
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