mirror of https://gitlab.com/QEF/q-e.git
40 lines
1.1 KiB
Plaintext
40 lines
1.1 KiB
Plaintext
&control
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calculation = 'nscf'
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prefix = 'bn'
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restart_mode = 'from_scratch'
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wf_collect = .true.
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pseudo_dir = '../../pseudo'
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outdir = './'
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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 = 2
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celldm(1) = 6.832682257 ! 3.6157 Ang exp
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nat = 2
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ntyp = 2
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ecutwfc = 40
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nbnd = 20
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/
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&electrons
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diagonalization = 'cg'
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mixing_beta = 0.7
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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B 10.811 B-PBE.upf
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N 14.0067 N-PBE.upf
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ATOMIC_POSITIONS {crystal}
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B 0.00 0.00 0.00
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N -0.25 0.75 -0.25
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K_POINTS crystal
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8
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0.00000000 0.00000000 0.00000000 1.250000e-01
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0.00000000 0.00000000 0.50000000 1.250000e-01
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0.00000000 0.50000000 0.00000000 1.250000e-01
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0.00000000 0.50000000 0.50000000 1.250000e-01
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0.50000000 0.00000000 0.00000000 1.250000e-01
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0.50000000 0.00000000 0.50000000 1.250000e-01
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0.50000000 0.50000000 0.00000000 1.250000e-01
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0.50000000 0.50000000 0.50000000 1.250000e-01
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