mirror of https://gitlab.com/QEF/q-e.git
36 lines
801 B
Plaintext
36 lines
801 B
Plaintext
&control
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calculation = 'scf'
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prefix = 'sic'
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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) = 8.237
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nat = 2
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ntyp = 2
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ecutwfc = 60
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occupations = 'smearing'
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smearing = 'mp'
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degauss = 0.02
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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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diago_david_ndim= 4
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Si 28.0855 Si.pz-vbc.UPF
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C 12.01078 C.UPF
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS automatic
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6 6 6 0 0 0
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