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?
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tanyaohua
problem related to PW91 functional?
Last edited by tanyaohua on Thu Apr 18, 2013 8:26 pm, edited 1 time in total.
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problem related to PW91 functional?
You need also GGA pseudopotentials. Ask your group leader how to collect them.
Last edited by admin on Fri Apr 19, 2013 11:34 am, edited 1 time in total.