[CPMD-list] La Pseudopotential
Michael Sullivan
michael at ihpc.a-star.edu.sg
Tue Jun 7 11:55:42 CEST 2005
A colleague of mine has this question for the list:
I am trying to do some calculations for LaMnO3 with CPMD. But It is
difficult to find a set of pseudopotential for this system. Currently, I
am using La-MT_HCTH_SEMI.psp, O_MT-GIA_BLYP.psp, and Mn_MT_BLYP.psp for
preliminary test. The PP for Mn was created with fhi98pp package.
It looks like that I should use BLYP PP for La also since I use BLYP as
xc functional.
Does anyone have a BLYP PP for La? Or does any one has any suggestions
for the PP that I can use?
Thank you.
Regards
Hongmei
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