[CPMD-list] seeking ultrasoft pseudopotential for Yttrium

[Axel Kohlmeyer]

On Wed, 14 Jun 2006, Yi LUO wrote:

YL> Hi, Dear all

dear luo,

YL>   I want to do CPMD on Yttrium organometallic complex system.  Does anyone 
YL> know where I can get ultrasoft pseudopotential for Yttrium?

there are two (LDA and PW91) in the vanderbilt library that should both
be CPMD compatible (not all pseudo's in the vanderbilt library are, due
to some additional constraints in CPMD). there is also a set of 
norm-conserving ones done by mauro boero and coworkers in the 
latest version of the extended pseudopotential library.

which one would be best for you depends a bit on the application
and the resource you want to run on. 

if you need further help, just let us know.

regards,
    axel.

YL> 
YL>  Thank you in advance.
YL> 
YL>  Regards
YL>  Luo 
YL> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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