[Pw_forum] SOC

[Paolo Giannozzi]

On Tuesday 16 May 2006 19:22, Bhagawan Sahu wrote:

> Is there a way to take in to account the semi-core states in the
> pseudo-valence set?

this is an old problem. In principle you can; in practise it is hard
to get anything close to a decent pseudopotential. I am just 
trying with cobalt, with less than moderate success until now

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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