about calculation of defect

Message

lanjh · #1 Post by **lanjh** » Wed Jun 13, 2007 12:07 am

Hi
I want to study the Pt surfce with a defect. But I am not sure whether it is needed to set IDIPOL to correct the results.
Look forward to your reply

ye · #2 Post by ye » Fri Jun 15, 2007 2:34 am

What's the nature of this surface? What are you doing with it? Did you set IDIPOL for the defect-free version?

lanjh · #3 Post by **lanjh** » Fri Jun 15, 2007 6:12 am

Thanks/ On Pt surface there are a losing Pt atom. The want to study the catalysis of such empty sites/ So I wonder whether it should take charge or use the IDIPOL correction.
Look forward to your reply.

#4 Post by **admin** » Fri Jun 15, 2007 11:52 am

for the free Pt surface (though there is one Pt defect) , it will not be necessary to use IDIPOL