mirror of https://gitlab.com/QEF/q-e.git
33 lines
562 B
Plaintext
33 lines
562 B
Plaintext
&CONTROL
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calculation = 'cp'
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nstep = 1
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restart_mode = 'from_scratch'
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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 = 5,
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ntyp = 2,
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ecutwfc = 30.D0,
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ecutrho = 120.D0,
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assume_isolated = 'makov-payne'
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tot_charge = +1.0
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nr1b=15, nr2b=15, nr3b=15
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/
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&ELECTRONS
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conv_thr = 1.D-7
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electron_dynamics = 'cg'
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/
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&IONS
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/
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ATOMIC_SPECIES
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N 1.00 N.pbe-n-rrkjus_psl.1.0.0.UPF
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H 1.00 H.pbe-rrkjus.UPF
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ATOMIC_POSITIONS {bohr}
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N 0.0 0.0 0.0 0 0 0
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H 1.0 1.0 1.0
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H -1.0 -1.0 1.0
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H -1.0 1.0 -1.0
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H 1.0 -1.0 -1.0
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K_POINTS Gamma
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