of coz , tests for different meshcutoff for molecule are enough..
On 7/18/06, Michael Shin <[EMAIL PROTECTED]> wrote:
Hello I am relaxing the atomic cordinates of Molecules usig CG. I converged the calculations for different CuoffMesh and I think I dont have to convege for K-points bcos I am dealing with Molecules. But I want to know what are the other factors which can affect the relaxation of Atomic cordinates. I will be thnkful if any one help me. Thank you, Mich ------------------------------ See the all-new, redesigned Yahoo.com <http://yahoo.com/>. Check it out.<http://us.rd.yahoo.com/evt=40762/*http://www.yahoo.com/preview>
