mirror of https://gitlab.com/QEF/q-e.git
39 lines
760 B
Plaintext
39 lines
760 B
Plaintext
&control
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calculation = 'bands'
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prefix='Fe',
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pseudo_dir = '/scratch/timrov/QE_gitlab/tmp6/q-e/pseudo/',
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outdir='/scratch/timrov/QE_gitlab/tmp6/q-e/tempdir/'
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/
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&system
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ibrav= 3,
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celldm(1) =5.42,
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nat= 1,
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ntyp= 1,
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noncolin=.true.
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lspinorb=.true.
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starting_magnetization(1)=0.5,
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angle1(1)=90.0
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angle2(1)=0.0
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occupations='smearing',
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smearing='mv',
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degauss=0.04,
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ecutwfc =60.0,
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ecutrho =400.0
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/
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&electrons
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conv_thr = 1.0d-8
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/
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ATOMIC_SPECIES
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Fe 0.0 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF
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ATOMIC_POSITIONS {alat}
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Fe 0.0000000 0.00000000 0.00000000
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K_POINTS {tpiba_b}
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3
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1.0 0.0 0.0 40
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0.0 0.0 0.0 40
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0.0 0.0 1.0 1
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HUBBARD {atomic}
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U Fe-3d 2.20
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J Fe-3d 1.75
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B Fe-3d 0.00
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