[Pw_forum] Fwd:

[Prasenjit Ghosh]

The error is due to mixing of 2 types of exchange correlation functional.
the bottomline is to use the same exchange correlation functional
..............u can mix 2 different types of PSP's provided they use same
exchange correlation functional.

Prasenjit.

2009/3/3 潘登 <panda.deng.pan at gmail.com>

> Hi Asha,
>
> > ATOMIC_SPECIES
> > Mn 54.94   Mn.pbe-sp-van.UPF
> > Ce 140.116  Ce_lda_sc.UPF
> > O  16.00    O.pz-rrkjus.UPF
>
> >
> >  Is there some problem with pseudopotential file??
>
> yes.You must have the same pseudopotential file.Like they are all pbe
> or pw or others.
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-- 
PRASENJIT GHOSH,
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