[Pw_forum] PP for transition metal

[Stefano Baroni]

Because they are very "hard", i.e. they require a large number of plane 
waves to give meaningful results. (this comes from the fact that atomic 
d orbitals have a small orbital radius and from the fact that - for an 
equal value of the orbital radius - orbitals with a larger angular 
monentum require a larger number of plane waves to be represented). If 
you are ready to pay the price of a very large kinetic-energy cutoff for 
your basis set, there is nothing wrong in using norm-conserving PP's. 
Hope this clarifies. Stefano Baroni

Noah_Park 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
> 
> 
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>