mirror of https://gitlab.com/QEF/q-e.git
38 lines
914 B
Plaintext
38 lines
914 B
Plaintext
&control
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calculation='scf',
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prefix='MgB2',
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restart_mode = 'from_scratch'
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wf_collect = .true.
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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 = 4,
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celldm(1) = 5.8260252227888,
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celldm(3) = 1.1420694129095,
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nat = 3,
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ntyp = 2,
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ecutwfc = 40
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smearing = 'mp'
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occupations = 'smearing'
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degauss = 0.02
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/
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&electrons
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diagonalization = 'david'
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mixing_mode = 'plain'
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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Mg 24.305 Mg.pz-n-vbc.UPF
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B 10.811 B.pz-vbc.UPF
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ATOMIC_POSITIONS crystal
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Mg 0.000000000 0.000000000 0.000000000
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B 0.333333333 0.666666667 0.500000000
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B 0.666666667 0.333333333 0.500000000
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K_POINTS AUTOMATIC
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6 6 6 0 0 0
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