mirror of https://gitlab.com/QEF/q-e.git
19 lines
391 B
Plaintext
Executable File
19 lines
391 B
Plaintext
Executable File
&control
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calculation='scf'
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/
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&system
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ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
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nspin=2, starting_magnetization(1)=0.7,
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ecutwfc = 24.0, ecutrho = 288.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
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/
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&electrons
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mixing_mode = 'TF'
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/
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ATOMIC_SPECIES
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Ni 58.69 NiUS.RRKJ3.UPF
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ATOMIC_POSITIONS
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Ni 0.0 0.0 0.0
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K_POINTS {automatic}
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4 4 4 1 1 1
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