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5Â¥: Originally posted by dingfengbo at 2010-10-13 08:31:05
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general:
System=CCuGaS
NWRITE=2
ISTART=1
ICHARGE=11
ISPIN=1
PREC=accurate

NELM=90; NELMIN=5; NELMDL=10
EDIFF=0.1E-4
LREAL=.FALSE.

EDIFFG=0.1E-3
NSW=0
IB ...

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