[Pw_forum] spin polarization of a organo-metallic compound

[Paolo Giannozzi]

On Thu, 2014-01-02 at 21:31 +0000, Alex Granov wrote:

> Re 186.207  Re.pbe-hgh.UPF

This is a norm-conserving pseudopotential. While very
accurate, these pseudopotentials are very hard. A 30 Ry
cutoff might be way too small.

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