mirror of https://gitlab.com/QEF/q-e.git
36 lines
777 B
Plaintext
36 lines
777 B
Plaintext
&CONTROL
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calculation = 'bands'
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verbosity = 'high'
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outdir = './out'
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pseudo_dir = '../../pseudo/'
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prefix = 'si'
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/
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&SYSTEM
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ibrav = 2
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celldm(1) = 10.262200042863787
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ecutwfc = 20.0
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ntyp = 1
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nat = 2
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nbnd = 20
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noncolin = .true.
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lspinorb = .false.
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/
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&ELECTRONS
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conv_thr = 1.6e-08
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/
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ATOMIC_SPECIES
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Si 28.085 Si_r.upf
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ATOMIC_POSITIONS crystal
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Si -0.0000000000 0.0000000000 -0.0000000000
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Si 0.2500000000 0.2500000000 0.2500000000
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K_POINTS crystal_b
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5
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0.50000 0.50000 0.50000 15 ! L
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0.00000 0.00000 0.00000 15 ! G
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0.50000 0.00000 0.50000 15 ! X
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0.37500 0.37500 0.75000 15 ! K
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0.00000 0.00000 0.00000 1 !G
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