mirror of https://gitlab.com/QEF/q-e.git
26 lines
459 B
Plaintext
26 lines
459 B
Plaintext
&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='carbon',
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pseudo_dir = '../../pseudo/',
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/
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&system
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ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1,
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nr1=32,
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nr2=32,
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nr3=32,
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ecutwfc = 27.0
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ecutrho = 300.0
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/
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&electrons
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mixing_beta = 0.7
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conv_thr = 1.0d-9
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/
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ATOMIC_SPECIES
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C 12.0107 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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C 0.00 0.00 0.00
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C 0.25 0.25 0.25
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K_POINTS AUTOMATIC
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4 4 4 1 1 1
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