[Pw_forum] Re: FHI pseudopotential

[Paolo Giannozzi]

On Tuesday 28 June 2005 13:27, Shihn Lun wrote:

> Recently, I tried to generate norm-conserving pseudo-
> potential with FHI tool, and compared its bandstrure
> with pwscf's(Zr.pbe-nsp-van.UPF).But they are not
> very agreement, I am sure that pwscf's result is right.

the UPF pseudopotential is PBE, the FHI one is LDA;
the UPF pseudopotential has the nonlinear core correction,
the FHI maybe not

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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