[Pw_forum] pseudopotential

Vivek Ranjan vranjan at ncsu.edu
Mon Oct 3 03:06:01 CEST 2005


Dear Users,

I am looking for a pseudopotential for Pb with following :

Perdew-Wang 91 gradient-corrected functional
nonlinear core-correction
semicore state d in valence
Vanderbilt ultrasoft

Is it there with someone ? The problem I am facing is as follows :

I have several different types of atoms in a my calculation. I could find
one common type (with above attributes) for all atoms, except Pb. For Pb,
I am using Perdew-Zunger LDA type of pseudopotential. The programme stops
with the following message :

     from readpp : error #         4
     inconsistent DFT read

I would really appreciate if some help could come.

Thank you,
Vivek Ranjan





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