mirror of https://gitlab.com/QEF/q-e.git
39 lines
785 B
Plaintext
39 lines
785 B
Plaintext
&control
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calculation = 'nscf'
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prefix = 'diam'
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restart_mode = 'from_scratch'
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pseudo_dir = '../../pseudo/'
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outdir = '.'
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/
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&system
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ibrav = 2
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celldm(1) = 6.64
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nat = 2
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ntyp = 1
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ecutwfc = 20
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occupations = 'fixed'
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nbnd = 12
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nosym = .true.
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noinv = .true.
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/
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&electrons
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diago_full_acc = .true.
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diagonalization = 'david'
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mixing_beta = 0.7
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diago_david_ndim = 2
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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C 12.01078 C.UPF
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ATOMIC_POSITIONS alat
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C 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS crystal
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5
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0.0 0.0 0.0 1.0
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0.5 0.5 0.5 1.0
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0.1 0.2 0.3 1.0
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-0.3 0.4 -0.1 1.0
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-0.4 -0.3 -0.2 1.0
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