mirror of https://gitlab.com/QEF/q-e.git
32 lines
707 B
Plaintext
32 lines
707 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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prefix='Bi'
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pseudo_dir = '/scratch/timrov/QE_GitLab_Timrov/q-e/pseudo/'
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outdir='/scratch/timrov/QE_GitLab_Timrov/q-e/tempdir/'
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/
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&system
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ibrav = 5,
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celldm(1) = 8.880,
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celldm(4) = 0.530,
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nat = 2,
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ntyp = 1,
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ecutwfc= 20,
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ecutrho= 160,
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occupations = 'smearing',
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smearing = 'mv',
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degauss = 0.02,
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lspinorb = .true.
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noncolin = .true.
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/
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&electrons
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conv_thr = 1.0d-10
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/
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ATOMIC_SPECIES
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Bi 208.98038 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF
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ATOMIC_POSITIONS {alat}
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Bi 0.235588863 0.235588863 0.235588863
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Bi -0.235588863 -0.235588863 -0.235588863
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K_POINTS {automatic}
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2 2 2 0 0 0
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