mirror of https://gitlab.com/QEF/q-e.git
37 lines
855 B
Plaintext
37 lines
855 B
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='Si',
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pseudo_dir = '../../pseudo/',
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outdir='./out'
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/
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&system
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ibrav=2,
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celldm(1)=10.263101844
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nat= 2, ntyp= 1,
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ecutwfc = 20.0,
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nbnd=4
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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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&ions
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/
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ATOMIC_SPECIES
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Si 28.085 Si.pz-vbc.UPF
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ATOMIC_POSITIONS
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Si 0 0 0
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Si 0.25 0.25 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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