mirror of https://gitlab.com/QEF/q-e.git
22 lines
367 B
Plaintext
Executable File
22 lines
367 B
Plaintext
Executable File
&CONTROL
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calculation = 'scf'
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tstress=.true.
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tprnfor=.true.
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 20.0,
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nat = 3,
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ntyp = 2,
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ecutwfc = 25.D0
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/
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&ELECTRONS
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/
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ATOMIC_SPECIES
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O 16.D0 O_US.van
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H 2.D0 H_coul.UPF
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ATOMIC_POSITIONS (bohr)
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O 10.0000 10.0000 10.000
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H 11.7325 9.6757 10.000
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H 9.6757 11.7325 10.000
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