mirror of https://gitlab.com/QEF/q-e.git
24 lines
391 B
Plaintext
24 lines
391 B
Plaintext
&control
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calculation = 'nscf'
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verbosity='high'
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/
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&system
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ibrav=2, celldm(1) =10.20,
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nat=2, ntyp=1,
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ecutwfc=42.0,
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nbnd=12,
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n_proj=4,
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input_dft='pbe0',
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/
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&electrons
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diagonalization='david',
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conv_thr=1.D-10
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pz-vbc.UPF
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ATOMIC_POSITIONS (alat)
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Si 0.00 0.00 0.00
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Si 0.25 0.25 0.25
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K_POINTS (automatic)
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2 2 2 1 1 1
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