mirror of https://gitlab.com/QEF/q-e.git
30 lines
645 B
Plaintext
30 lines
645 B
Plaintext
&control
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calculation = 'nscf'
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lberry = .true.
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gdir = 3
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nppstr = 7
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/
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&system
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ibrav = 1
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celldm(1) = 7.3699
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nat = 5
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ntyp = 3
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nbnd = 22
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ecutwfc = 25.0
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ecutrho =200.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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Pb 207.2 Pb.pz-d-van.UPF
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Ti 47.867 Ti.pz-sp-van_ak.UPF
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O 15.9994 O.pz-van_ak.UPF
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ATOMIC_POSITIONS {alat}
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Pb 0.000 0.000 0.010
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Ti 0.500 0.500 0.500
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O 0.000 0.500 0.500
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O 0.500 0.500 0.000
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O 0.500 0.000 0.500
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K_POINTS {automatic}
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4 4 7 1 1 1
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