[Pw_forum] Fwd:

[潘登]

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.