mirror of https://gitlab.com/QEF/q-e.git
23 lines
429 B
Plaintext
23 lines
429 B
Plaintext
&control
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calculation='scf',
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restart_mode='from_scratch',
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prefix='SiC'
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pseudo_dir = '../../pseudo/',
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/
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&system
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ibrav = 2, celldm(1) =7.878, nat= 2, ntyp= 2,
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ecutwfc = 18.0
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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-14
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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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C 12.0107 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS (alat)
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Si 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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3 3 3 0 0 0
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