[Pw_forum] PP for transition metal

[Eyvaz Isaev]

Dear Noah,

My doubts are based on the fact that pseudopotentials
for transition metals are always very deep and you
have to get very high cutoff energy (say, 100Ry and
even more) for reasonable result. Of course, if you
have enormous computer resources you can try these
PsPs.
My experience with bulk Ni was not successful on my PC
using 90Ry.

Good luck,
Eyvaz.
    
--- Noah_Park <baknoo at tokyo.rist.or.jp> wrote:
> 
>  Dear All;
>  (Especially to Eyvaz)
>  Let me ask you a rather physical question deviated
> from the code.
>  
>  Why the application of Norm-Conserving
> PseudoPotential is doubtable in the cases of
> transition metal ?
>  Could anybody answer me or guide a reference that I
> should read ?
>  
>  Best regards,
>  
>  Noah
>  
>  > applicability of NC PsP to transition metals is a
> horse of another color. 
>  > There is no doubt that in this case  US PsP works
> well.
>  > 
>  > Regards,
>  > Eyvaz Isaev, PhD
>  > Theoretical Physics Department
>  > Moscow Steel and Alloys Institute
>  
>  
> ?è®é¦j)bž
b²Óð~Šîšœ,qú+‚m§ÿðÃ^š‡+ŠÚ,Šßæj)fj?åŠËbú?§è®é


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