cell_opt of Ag increases the bond length

Enlong Liu liuen... at gmail.com
Mon Mar 10 09:02:35 UTC 2014

Dear all,

I am doing cell_opt for bulk Ag. The theoretical bond length of Ag is 2,89 
angstrom, but my result shows the length is 2,98, which I think is a large 
discrepancy. It seems like the whole cell blows up. it the common case for 
cell_opt of metal, or should I change some parameters in my input file like 
CUTOFF in MGRID and smear. The input file is in the attachment. 

Thanks a lot for your help!

Best regards,
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