mirror of https://gitlab.com/QEF/q-e.git
29 lines
518 B
Plaintext
29 lines
518 B
Plaintext
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&control
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calculation = 'scf'
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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=25
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ecutwfc=30.0
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/
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&electrons
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conv_thr = 1e-12,
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mixing_beta=0.3
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tqr=.true.
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/
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ATOMIC_SPECIES
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Pb 207.2 Pb.vdb.UPF
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Ti 47.867 Ti.vdb.UPF
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O 15.9994 O.vdb.UPF
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ATOMIC_POSITIONS
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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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2 2 2 1 1 1
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