[Pw_forum] PAW potential for C

chengyu yang chengyu.young at gmail.com
Thu Nov 10 00:12:56 CET 2011

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

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"
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