mirror of https://gitlab.com/QEF/q-e.git
36 lines
718 B
Plaintext
36 lines
718 B
Plaintext
&control
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calculation = 'scf'
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restart_mode = 'from_scratch',
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prefix = 'nickel',
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pseudo_dir = '../../pseudo/',
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outdir='./'
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verbosity='high'
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tprnfor = .true.
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tstress = .true.
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/
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&system
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ibrav = 2,
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celldm(1) = 6.65,
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nat = 1,
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ntyp = 1,
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nspin = 2,
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starting_magnetization(1) = 0.5,
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occupations = 'smearing',
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smearing = 'mv',
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degauss = 0.02,
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ecutwfc = 30.0
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ecutrho = 240.0
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/
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&electrons
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conv_thr = 1.0d-14
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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-spn-kjpaw_psl.1.0.0.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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HUBBARD {atomic}
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U Ni-3d 2.0
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