Dear Duy Le, Thank you. Yes I understand that procedure, but my question is about the concept: since the binding energy= E(1 at 2)-E(1)-E(2), than should the choice of pseudopotential and k point doesn't matter because they cancel each other in the process of subtraction. I know for total energy the result should be certainly different.
Chengyu Yang MMAE,University of Central Florida US 2011/11/9 Duy Le <ttduyle at gmail.com>: > On Wed, Nov 9, 2011 at 5:55 PM, chengyu yang <chengyu.young at gmail.com> > wrote: >> >> explain my other two questions, like: if the choice of potential and k >> point change the final binding energy of two systems. ?Thank you. >> ? ? ? ? ?Best regards. >> > > The best way to answer these two questions is to test them. The tests are > very simple and easy to perform: > 1. Use different potential to calculate the quantity in question. > 2. Use different k-point set to calculate the quantity in question. > -------------------------------------------------- > Duy Le > PhD Candidate > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >