2009-09-09 21:37:37 +08:00
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|
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&CONTROL
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|
|
|
calculation = 'relax'
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|
|
|
/
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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,
|
|
|
|
ntyp = 2,
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|
|
|
ecutwfc = 30.D0,
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|
|
|
ecutrho = 120.D0,
|
2009-09-18 21:30:27 +08:00
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|
|
tot_charge = +1.0
|
2009-09-09 21:37:37 +08:00
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|
|
nbnd = 8
|
2009-09-16 04:29:07 +08:00
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|
|
assume_isolated='martyna-tuckerman'
|
2009-09-09 21:37:37 +08:00
|
|
|
/
|
|
|
|
&ELECTRONS
|
|
|
|
conv_thr = 1.D-7,
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|
|
|
mixing_beta = 0.7D0,
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|
|
|
/
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|
|
|
&IONS
|
|
|
|
/
|
|
|
|
ATOMIC_SPECIES
|
|
|
|
N 1.00 N.pbe-paw_kj.UPF
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|
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H 1.00 H.pbe-paw_kj.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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|
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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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|
|
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H -1.0 1.0 -1.0
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|
|
|
H 1.0 -1.0 -1.0
|
|
|
|
K_POINTS Gamma
|