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 a
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 cordin
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