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problem related to PW91 functional?

Posted: Thu Apr 18, 2013 8:26 pm
by tanyaohua
Hello, We want to use PW91 functional to do some calculations.
We set GGA = 91 in the INCAR
but the problem turns out to be no proper PAW pseudo potential for PW91 functional.

I just wonder where can I find the corresponding PAW pseudopotential?

problem related to PW91 functional?

Posted: Fri Apr 19, 2013 11:34 am
by admin
You need also GGA pseudopotentials. Ask your group leader how to collect them.