mirror of https://gitlab.com/QEF/q-e.git
24 lines
425 B
Plaintext
24 lines
425 B
Plaintext
&control
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calculation = 'scf'
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tprnfor=.true.
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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=60.0
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input_dft='pbe'
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/
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&electrons
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diagonalization='rmm-davidson',
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conv_thr=1.0e-12
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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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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
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2
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0.250000 0.250000 0.250000 1.00
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0.250000 0.250000 0.750000 3.00
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