mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
564 B
Plaintext
34 lines
564 B
Plaintext
&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='atomO',
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pseudo_dir = './',
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outdir='./out',
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/
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&system
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ibrav = 0,
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nat = 1,
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ntyp = 1,
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ecutwfc = 200,
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occupations = 'smearing'
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smearing = 'gauss'
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degauss = 0.001
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nspin = 2,
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starting_magnetization(1) = 1.0
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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-8
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/
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CELL_PARAMETERS bohr
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20 0 0
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0 20 0
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0 0 20
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ATOMIC_SPECIES
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O 1.0 O.BFD.upf
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ATOMIC_POSITIONS crystal
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O 0.5 0.5 0.5
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K_POINTS crystal
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1
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0.0 0.0 0.0 1.0
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