mirror of https://gitlab.com/QEF/q-e.git
25 lines
403 B
Plaintext
25 lines
403 B
Plaintext
&control
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calculation = 'scf'
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/
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&system
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ibrav= 2, celldm(1) =25.0,
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nat= 1, ntyp= 1,
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ecutwfc=30
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occupations = 'from_input'
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nspin = 2
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nbnd = 7
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nosym = .true.
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/
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&electrons
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conv_thr = 1.0d-6
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/
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ATOMIC_SPECIES
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O 1.000 O.lda-paw_kj.UPF
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ATOMIC_POSITIONS {alat}
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O 0.0 0.0 0.0
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K_POINTS {gamma}
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OCCUPATIONS
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1. 1. 1. 1. 0. 0. 0.
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1. 1. 0. 0. 0. 0. 0.
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