[Pw_forum] PAW or USPP

[Paolo Giannozzi]

On Tue, 2013-04-23 at 03:56 -0400, Robert Hembree wrote:

> I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet
> your needs.  

it has 10 electrons in valence, not 20. I don't think there are 
any PP's for Ba with 20 electrons in the PP library of QE. It 
shouldn't be difficult to generate a norm-conserving one with 
20 valence electrons, but it will be very hard.

P.

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222