mirror of https://gitlab.com/QEF/q-e.git
33 lines
645 B
Groff
33 lines
645 B
Groff
&control
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calculation = 'scf'
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restart_mode = 'from_scratch'
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prefix = 'O2'
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tstress = .true.
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tprnfor = .true.
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/
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&system
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ibrav = -5
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celldm(1) = 7.95
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celldm(4) = 0.683
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nat = 2
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ntyp = 1
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ecutwfc = 30.0
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ecutrho = 180.0
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nspin = 2
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occupations = 'smearing'
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smearing = 'gauss'
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degauss = 0.01
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starting_magnetization(1) = 0.5
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/
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&electrons
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conv_thr = 1.d-10
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mixing_beta = 0.5
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/
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ATOMIC_SPECIES
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O 16.0 O.pz-kjpaw.UPF
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ATOMIC_POSITIONS crystal
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O 0.95 0.95 0.95
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O 0.05 0.05 0.05
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K_POINTS automatic
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2 2 2 0 0 0
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