[Pw_forum] About exchange-correlation functional is PP

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sat Feb 26 15:51:45 CET 2005


Yes, you have to use pseudopotentials with the same
exchange-correlation functionals. Otherwise you get an
error "inconsistent DFT read"  and PW stops.


--- ºúÊ÷¾ü <hushujun at mail.sdu.edu.cn> wrote:

> 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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> Pw_forum at pwscf.org
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