mirror of https://gitlab.com/QEF/q-e.git
35 lines
813 B
Plaintext
35 lines
813 B
Plaintext
&control
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calculation = 'scf'
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prefix = 'pb'
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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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verbosity = 'high'
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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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noncolin = .true.,
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lspinorb = .true.,
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ibrav = 2
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celldm(1) = 9.27
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nat = 1
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ntyp = 1
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ecutwfc = 60
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occupations = 'smearing'
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smearing = 'mp'
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degauss = 0.025
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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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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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3 3 3 0 0 0
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