At a system size of 128 atoms, there is very little advantage in using the orderN method.
On 4/23/07, Mu J. Helien <[EMAIL PROTECTED]> wrote:
Dear siestausers, Is there anyone who has experience in using orderN method? I just want to calculate the total energy of a system consisting of 128 atoms.But the SCF results vibrate siginificantly, then to an infinit value and can't converge. In the manual of siesta, it is said that we should adjust ON.eta parameter so that the total charge is conserved. Does anyone know how to achieve it?Also, is there any other parameter that should be adjusted or set up? Thank you very much. Mu J.Helien
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