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["Andrew M. Rappe" <rappe@sas.upenn.edu>]

Dear Farah,

Yes, it certainly does affect the results.  A pseudopotential is
constructed so that it reproduces the all-electron properties of the
atom, for a particular XC functional.  It does so exactly for one
atomic configuration and approximately for many others
(transferability).  If the XC functional that is used for the
electronic structure calculation does not match the one that the
pseudopotential was created with, then the calculated properties are
not guaranteed to match all-electron values even for one reference
configuration.

Andrew

On Wed, Apr 22, 2009 at 12:25:03AM -0700 or thereabouts, farah marsusi wrote:
> Dear all,
> ?
> Dose it affect the final results if the pspxc of pseudopotential file be 
> different from ixc in input file?
> ?
> Best wishes,
> Farah
> 
> 
>