mirror of https://gitlab.com/QEF/q-e.git
43 lines
1021 B
Plaintext
43 lines
1021 B
Plaintext
FeO Wustite in DFT-LDA
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&control
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calculation = 'scf'
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restart_mode='from_scratch',
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prefix='feo_af',
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pseudo_dir = '/scratch/timrov/QE_gitlab/tmp1/q-e/pseudo/',
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outdir='/scratch/timrov/QE_gitlab/tmp1/q-e/tempdir/'
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tprnfor = .true., tstress=.true.
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/
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&system
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ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3,
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ecutwfc = 30.0, ecutrho = 240.0, nbnd=20,
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starting_magnetization(1)= 0.0,
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starting_magnetization(2)= 0.5,
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starting_magnetization(3)=-0.5,
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occupations='smearing', smearing='mv', degauss=0.01,
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nspin=2,
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/
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&electrons
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.0d-10
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mixing_fixed_ns = 0
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/
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CELL_PARAMETERS alat
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0.50 0.50 1.00
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0.50 1.00 0.50
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1.00 0.50 0.50
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ATOMIC_SPECIES
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O1 1. O.pz-rrkjus.UPF
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Fe1 1. Fe.pz-nd-rrkjus.UPF
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Fe2 1. Fe.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS {crystal}
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O1 0.25 0.25 0.25
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O1 0.75 0.75 0.75
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Fe1 0.0 0.0 0.0
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Fe2 0.5 0.5 0.5
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K_POINTS {automatic}
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2 2 2 0 0 0
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HUBBARD {atomic}
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U Fe1-3d 0.0001
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U Fe2-3d 0.0001
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