mirror of https://gitlab.com/QEF/q-e.git
45 lines
922 B
Plaintext
45 lines
922 B
Plaintext
&control
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prefix = 'si'
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calculation = 'scf'
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verbosity = 'high'
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wf_collect = .true.
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tstress = .true.
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tprnfor = .true.
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outdir = '.'
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wfcdir = '.'
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pseudo_dir = '.'
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/
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&system
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ibrav = 0
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a = 5.43
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nat = 2
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ntyp = 1
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nbnd = 33
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ecutwfc = 45.0
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occupations = 'smearing'
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smearing = 'mp'
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degauss = 0.01
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/
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&electrons
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electron_maxstep = 100
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conv_thr = 1.0d-10
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mixing_mode = 'plain'
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mixing_beta = 0.7
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mixing_ndim = 8
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diagonalization = 'david'
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diago_david_ndim = 4
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diago_full_acc = .true.
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startingwfc = 'random'
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/
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CELL_PARAMETERS alat
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0.000000000 0.500000000 0.500000000
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0.500000000 0.000000000 0.500000000
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0.500000000 0.500000000 0.000000000
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ATOMIC_SPECIES
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Si 28.086 Si.bhs
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ATOMIC_POSITIONS crystal
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Si -0.125000000 -0.125000000 -0.125000000
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Si 0.125000000 0.125000000 0.125000000
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K_POINTS automatic
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8 8 8 0 0 0
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