mirror of https://gitlab.com/QEF/q-e.git
24 lines
419 B
Plaintext
24 lines
419 B
Plaintext
&control
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calculation='scf',
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/
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&system
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space_group=154,
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celldm(1)=9.284,
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celldm(3)=1.100,
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nat = 2,
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ntyp= 2,
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ecutwfc = 30.0, ecutrho = 150.0
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/
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&electrons
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diagonalization='david',
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conv_thr = 1.d-8
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/
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ATOMIC_SPECIES
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Si 28.086 Si.pbe-rrkj.UPF
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O 15.9994 O.pbe-rrkjus.UPF
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ATOMIC_POSITIONS crystal_sg
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Si 3a 0.4697
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O 0.4125 0.2662 0.7855
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K_POINTS automatic
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2 2 2 0 0 0
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