mirror of https://gitlab.com/QEF/q-e.git
28 lines
625 B
Plaintext
Executable File
28 lines
625 B
Plaintext
Executable File
&control
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calculation='scf'
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/
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&system
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ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
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ecutwfc = 25.0,ecutrho = 200.0,
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occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
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noncolin = .true.
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starting_magnetization(1) = 0.5
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angle1(1) = 45.0
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angle2(1) = 53.0
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constrained_magnetization='total'
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fixed_magnetization(1)=0.3,
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fixed_magnetization(2)=0.4,
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fixed_magnetization(3)=0.5,
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lambda = 0.5
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/
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&electrons
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conv_thr = 1.0e-9
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mixing_beta = 0.3
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/
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ATOMIC_SPECIES
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Fe 55.847 Fe.pz-nd-rrkjus.UPF
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ATOMIC_POSITIONS
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Fe 0.0 0.0 0.0
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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