mirror of https://gitlab.com/QEF/q-e.git
95 lines
2.4 KiB
Plaintext
95 lines
2.4 KiB
Plaintext
&control
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calculation = 'nscf'
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prefix = 'si'
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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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/
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&system
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ibrav = 2
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celldm(1) = 10.262
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nat = 2
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ntyp = 1
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ecutwfc = 15
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noncolin =.true.
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lspinorb =.true.
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nbnd = 20
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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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ATOMIC_SPECIES
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Si 28.0855 Si_r.upf
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ATOMIC_POSITIONS alat
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS crystal
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64
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0.0 0.0 0.0 0.015625
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0.0 0.0 0.25 0.015625
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0.0 0.0 0.5 0.015625
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0.0 0.0 0.75 0.015625
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0.0 0.25 0.0 0.015625
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0.0 0.25 0.25 0.015625
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0.0 0.25 0.5 0.015625
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0.0 0.25 0.75 0.015625
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0.0 0.5 0.0 0.015625
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0.0 0.5 0.25 0.015625
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0.0 0.5 0.5 0.015625
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0.0 0.5 0.75 0.015625
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0.0 0.75 0.0 0.015625
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0.0 0.75 0.25 0.015625
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0.0 0.75 0.5 0.015625
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0.0 0.75 0.75 0.015625
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0.25 0.0 0.0 0.015625
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0.25 0.0 0.25 0.015625
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0.25 0.0 0.5 0.015625
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0.25 0.0 0.75 0.015625
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0.25 0.25 0.0 0.015625
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0.25 0.25 0.25 0.015625
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0.25 0.25 0.5 0.015625
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0.25 0.25 0.75 0.015625
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0.25 0.5 0.0 0.015625
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0.25 0.5 0.25 0.015625
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0.25 0.5 0.5 0.015625
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0.25 0.5 0.75 0.015625
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0.25 0.75 0.0 0.015625
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0.25 0.75 0.25 0.015625
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0.25 0.75 0.5 0.015625
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0.25 0.75 0.75 0.015625
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0.5 0.0 0.0 0.015625
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0.5 0.0 0.25 0.015625
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0.5 0.0 0.5 0.015625
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0.5 0.0 0.75 0.015625
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0.5 0.25 0.0 0.015625
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0.5 0.25 0.25 0.015625
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0.5 0.25 0.5 0.015625
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0.5 0.25 0.75 0.015625
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0.5 0.5 0.0 0.015625
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0.5 0.5 0.25 0.015625
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0.5 0.5 0.5 0.015625
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0.5 0.5 0.75 0.015625
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0.5 0.75 0.0 0.015625
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0.5 0.75 0.25 0.015625
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0.5 0.75 0.5 0.015625
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0.5 0.75 0.75 0.015625
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0.75 0.0 0.0 0.015625
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0.75 0.0 0.25 0.015625
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0.75 0.0 0.5 0.015625
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0.75 0.0 0.75 0.015625
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0.75 0.25 0.0 0.015625
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0.75 0.25 0.25 0.015625
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0.75 0.25 0.5 0.015625
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0.75 0.25 0.75 0.015625
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0.75 0.5 0.0 0.015625
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0.75 0.5 0.25 0.015625
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0.75 0.5 0.5 0.015625
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0.75 0.5 0.75 0.015625
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0.75 0.75 0.0 0.015625
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0.75 0.75 0.25 0.015625
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0.75 0.75 0.5 0.015625
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0.75 0.75 0.75 0.015625
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