Where can I get POTCAR of Cerium (lanthanoid elements)

Message

superyoyo · #1 Post by **superyoyo** » Tue Feb 07, 2006 3:24 am

I have to do some calculations that use Cerium as impurities in supercell. I have had POTCAR package but there are no Cerium POTCAR and any lanthanoid elements.

Please help me.

Thank you

Pakpoom Reunchan ( as a member of S.Limpijumnong's research group in Thailand )

tjf · #2 Post by **tjf** » Tue Feb 07, 2006 10:40 am

There are cerium potentials in all three PAW libraries.

Failing that, if you're so inclined you could probably build yourself a POTCAR from the USPP library at Vanderbilt's site, http://www.physics.rutgers.edu/~dhv/uspp/. Your milage may vary.

<span class='smallblacktext'>[ Edited Tue Feb 07 2006, 11:44AM ]</span>

#3 Post by **admin** » Tue Feb 07, 2006 11:24 am

your group HAS a license covering access to the PAW potentials, therefore, please ask the person who is responsible for all VASP administration and installation at your site where he/she has saved the PAW-POTCARS (or, if he/she has not done so yet, to download these potentails for you).

superyoyo · #4 Post by **superyoyo** » Tue Feb 07, 2006 4:51 pm

Thank you very much.
I will try to look for PAW potentials.