mirror of https://gitlab.com/QEF/q-e.git
26 lines
388 B
Plaintext
26 lines
388 B
Plaintext
&CONTROL
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calculation = "relax"
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) =12.0,
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nat = 2,
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ntyp = 2,
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ecutwfc = 24.D0,
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ecutrho = 144.D0,
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/
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&ELECTRONS
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/
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&IONS
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/
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ATOMIC_SPECIES
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O 1.00 O.pz-rrkjus.UPF
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C 1.00 C.pz-rrkjus.UPF
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ATOMIC_POSITIONS {bohr}
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C 2.140 0.0 0.0
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O 0.000 0.0 0.0
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ATOMIC_FORCES
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C 0.21576369 0.0 0.0
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O -0.21576369 0.0 0.0
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K_POINTS {Gamma}
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