[Pw_forum] Pseudopotential for Yb

[Paolo Giannozzi]

On Jan 16, 2010, at 3:00 , vtmtrinh at caltech.edu wrote:

> I would like to generate an ultrasoft potential for Yb, but I am  
> not sure
> if it is good to use USPP for such a heavy atom with QE. If I use  
> NC I may
> end up to use very high Ecut. I appreciate if you could give me some
> recommendation for this.

For rare earths, USPP are hard to generate; NCPP are hard to use.
Moreover the shortcomings of DFT turn out more often than not with
rare earths. This has been discussed many times in this forum.

Paolo
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222