mirror of https://gitlab.com/QEF/q-e.git
32 lines
567 B
Plaintext
32 lines
567 B
Plaintext
&control
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calculation='scf',
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/
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&system
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ibrav=1,
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celldm(1)=12.0,
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nat=1,
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ntyp=1,
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nbnd=6,
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nosym=.true.,
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ecutwfc=24.0,
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ecutrho=288.0,
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occupations='from_input',
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nspin=2,
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starting_magnetization(1)=0.5d0,
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one_atom_occupations=.true.,
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0E-8,
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startingwfc='atomic'
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diago_david_ndim=4
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/
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ATOMIC_SPECIES
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Ni 0.0 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS alat
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Ni 0.000000000 0.000000000 0.000000000
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K_POINTS (gamma)
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OCCUPATIONS
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1.0 1.0 1.0 1.0 1.0 1.0
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0.0 0.8 0.8 0.8 0.8 0.8
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