mirror of https://gitlab.com/QEF/q-e.git
36 lines
829 B
Plaintext
36 lines
829 B
Plaintext
&control
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calculation='scf'
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restart_mode='from_scratch',
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title = 'TDDFPT-MAGNONS Example fE (NC PP)'
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outdir='./out',
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prefix='Femag'
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/
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&system
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nosym = .true.
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noinv = .true.
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noncolin = .true.
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lspinorb = .false.
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ibrav = 3
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celldm(1) = 5.406
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nat = 1
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ntyp = 1
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ecutwfc = 20
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occupations = 'smearing'
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smearing = 'gaussian'
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degauss = 0.02
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starting_magnetization(1) = 0.15
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/
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&electrons
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diagonalization = 'david'
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mixing_mode = 'plain'
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mixing_beta = 0.3
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conv_thr = 1.d-12
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electron_maxstep = 200
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/
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ATOMIC_SPECIES
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Fe 55.85 Fe.pz-n-nc.UPF
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ATOMIC_POSITIONS alat
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Fe 0.00000000 0.00000000 0.00000000
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K_POINTS automatic
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3 3 3 0 0 0
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