mirror of https://gitlab.com/QEF/q-e.git
28 lines
538 B
Plaintext
28 lines
538 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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tprnfor = .true.
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prefix='nickel',
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pseudo_dir = '../../pseudo/',
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/
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&system
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ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,
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nspin=2,
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starting_magnetization(1)=0.5,
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degauss=0.02,
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smearing='mv',
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occupations='smearing',
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ecutwfc =27.0
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ecutrho =300.0
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/
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&electrons
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conv_thr = 1.0d-8
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mixing_beta = 0.7
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/
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ATOMIC_SPECIES
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Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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Ni 0.00 0.00 0.00
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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