mirror of https://gitlab.com/QEF/q-e.git
35 lines
935 B
Plaintext
Executable File
35 lines
935 B
Plaintext
Executable File
&control
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calculation='scf'
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tstress=.true.
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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) = 90.0
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angle2(1) = 0.0
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/
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&electrons
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mixing_beta = 0.2
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conv_thr=1.0e-8
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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
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11
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0.0625000 0.0625000 0.0625000 1.00
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0.0625000 0.0625000 0.1875000 3.00
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0.0625000 0.0625000 0.3125000 3.00
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0.0625000 0.0625000 0.4375000 3.00
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0.0625000 0.0625000 0.5625000 3.00
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0.0625000 0.0625000 0.6875000 3.00
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0.0625000 0.0625000 0.8125000 3.00
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0.0625000 0.0625000 0.9375000 3.00
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0.0625000 0.1875000 0.1875000 3.00
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0.0625000 0.1875000 0.3125000 6.00
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0.0625000 0.1875000 0.4375000 6.00
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