[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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