mirror of https://gitlab.com/QEF/q-e.git
31 lines
576 B
Plaintext
31 lines
576 B
Plaintext
&control
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calculation='scf',
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prefix='pb',
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pseudo_dir = '../../pp/',
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outdir='./',
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tprnfor = .true.,
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tstress = .true.,
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wf_collect = .true.
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/
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&system
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noncolin = .true.,
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lspinorb = .true.,
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ibrav = 2,
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celldm(1) = 9.269771512,
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nat= 1 ,
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ntyp = 1 ,
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ecutwfc = 90,
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occupations = 'smearing',
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degauss = 0.025
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/
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&electrons
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mixing_beta = 0.7,
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conv_thr = 1.0d-12
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/
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ATOMIC_SPECIES
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Pb 207.2 pb_s.UPF
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ATOMIC_POSITIONS crystal
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Pb 0.000000000 0.000000000 0.000000000
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K_POINTS AUTOMATIC
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10 10 10 1 1 1
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