[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
More information about the Pw_forum
mailing list