2007-10-29 18:13:29 +08:00
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&control
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|
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|
calculation = 'scf'
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|
|
|
/
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|
|
|
&system
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|
|
ibrav=1
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|
celldm(1)=7.3699,
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|
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nat=5
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|
ntyp=3
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nbnd=25
|
2008-11-22 01:09:48 +08:00
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ecutwfc=25.0
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ecutrho=200.
|
2007-10-29 18:13:29 +08:00
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|
|
/
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&electrons
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conv_thr = 1e-12,
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mixing_beta=0.3
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|
tqr=.true.
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|
|
|
/
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|
|
|
ATOMIC_SPECIES
|
2008-08-01 21:03:35 +08:00
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|
|
Pb 207.2 Pb.pz-d-van.UPF
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|
|
|
Ti 47.867 Ti.pz-sp-van_ak.UPF
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|
|
|
O 15.9994 O.pz-van_ak.UPF
|
2007-10-29 18:13:29 +08:00
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|
|
ATOMIC_POSITIONS
|
|
|
|
Pb 0.000 0.000 0.010
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|
|
|
Ti 0.500 0.500 0.500
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|
|
|
O 0.000 0.500 0.500
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|
|
|
O 0.500 0.500 0.000
|
|
|
|
O 0.500 0.000 0.500
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|
|
|
K_POINTS {automatic}
|
|
|
|
2 2 2 1 1 1
|