In fact,I did not freeze it. You mean it is necessary to freeze it when do the calculation? But finally we should unfreeze it,right?
On Thu, Jan 14, 2010 at 12:25 PM, Christopher Rowan <chriskro...@gmail.com>wrote: > Maybe you want to freeze the gold surface atoms? > > Chris Rowan > > 2010/1/13 Min Gao <gm030...@gmail.com> > > Dear all, >> I was going to calculated the absorption energy. while during the >> calculation the surface was totally changed,Au-Au bond distance, the >> angle,even the shape of the surface. I attacted the inputfile and >> outputfile. I really cannot find the reason, Is there anybody can help me. >> Thank you very much. >> Yours, >> Fen Hong >> > >
