39 lines
522 B
Plaintext
39 lines
522 B
Plaintext
&CONTROL
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title="QMMM"
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calculation='md',
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restart_mode = 'from_scratch',
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tprnfor=.t.,
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prefix='ms2',
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pseudo_dir='pseudo'
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nstep = 2000,
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tqmmm = .true.
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/
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&SYSTEM
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ibrav = 1,
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celldm(1) = 18.642155649244,
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nat = 3,
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ntyp = 2,
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ecutwfc = 25.0 ,
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ecutrho = 250.0 ,
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/
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&ELECTRONS
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conv_thr = 1.D-8,
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/
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&IONS
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ion_positions = 'default'
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/
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ATOMIC_SPECIES
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O 16.0000 O.pbe-van_bm.UPF
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H 1.0000 H.pbe-van_ak.UPF
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ATOMIC_POSITIONS angstrom
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O 4.890520 4.325756 3.842052
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H 3.893761 4.308535 3.950637
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H 4.946166 4.514250 2.851741
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K_POINTS gamma
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