[Pw_forum] About exchange-correlation functional is PP

胡树军 hushujun at mail.sdu.edu.cn
Sat Feb 26 15:52:55 CET 2005

Dear Drs,
I generated the new PPs of atoms: Zn and O, but using the different
exchange-correlation functional, PBE and PW91 respectively, and then used them for
the pw.x calculation. Error appeared at the beginning of the output file. But when
using the some functional, it is successful. Is it necessary to use the same one?
    Best wishes

                              Shujun Hu
hushujun at mail.sdu.edu.cn

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