mirror of https://gitlab.com/QEF/q-e.git
41 lines
988 B
Plaintext
41 lines
988 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='iron'
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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 = 0,
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nat = 2,
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ntyp = 1,
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ecutwfc = 45.0,
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ecutrho = 360.0,
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occupations = 'smearing',
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smearing = 'gauss',
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degauss = 0.01,
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nspin = 2,
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starting_magnetization(1) = 0.5
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/
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&electrons
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startingwfc = 'atomic'
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conv_thr = 1.d-13
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Fe 55.845 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
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ATOMIC_POSITIONS {crystal}
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Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000
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Fe 0.5000000000000000 0.5000000000000000 0.5000000000000000
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CELL_PARAMETERS {bohr}
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5.2170000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 5.2170000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 5.2170000000000000
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K_POINTS automatic
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3 3 3 0 0 0
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HUBBARD {atomic}
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U Fe-3d 2.0
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