mirror of https://gitlab.com/QEF/q-e.git
34 lines
656 B
Plaintext
34 lines
656 B
Plaintext
&control
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calculation = 'scf'
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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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occupations='smearing',
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smearing='mv',
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degauss=0.01,
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ecutwfc=35.0,
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ecutrho=280.0,
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angle1(1)=90.0
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angle2(1)=0.0
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lda_plus_u=.true.
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lda_plus_u_kind = 1
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Hubbard_U(1) = 2.20
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Hubbard_J(1,1) = 1.75
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Hubbard_J(2,1) = 0.00
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/
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&electrons
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conv_thr = 1.0d-10
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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 {automatic}
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4 4 4 1 1 1
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