mirror of https://gitlab.com/QEF/q-e.git
32 lines
494 B
Plaintext
32 lines
494 B
Plaintext
&control
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calculation='relax'
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tefield = .true.,
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/
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&system
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ibrav= 1,
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celldm(1) =10.0,
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nat=2,
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ntyp= 2,
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edir=3
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eamp=0.001
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emaxpos=0.5
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eopreg=0.1
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ecutwfc =25,
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ecutrho =300,
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/
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&electrons
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mixing_beta = 0.5,
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conv_thr = 1.0d-8
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/
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&ions
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/
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ATOMIC_SPECIES
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O 0.0 O.pz-rrkjus.UPF
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C 0.0 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS BOHR
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O 0.000000000 0.000000000 -1.1
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C 0.000000000 0.000000000 1.1
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K_POINTS
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1
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0.0 0.0 0.0 1.0
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