PW users: please read. Optical strengths warning!
Posted: Fri Mar 20, 2009 11:02 am
When calculating optical properties a potentially relevant contribution comes from the non-local components of the pseudopotential. For a definition of this contribution please check, for example, section V (Eqs. 7,8 and 9) of this article .
In yambo this contribution is contained in the core databaes (n)s.kb_pp.
This database is extracted by default when using Abinit by the a2y interface.
The importance of this contribution depends on the specific system and on the strength of non-locality in the pseudopotentials. This article (Fig. 4 and 5) shows that there is a dramatic change in the optical absorption of d-metals due to the inclusion of this term. For s and p electrons this contribution depends on the specific systems (see here
for more details).
Unfortunately we have not yet coded this contribution in the p(w)2y(ambo) interface.
As a consequence PW users are strongly invited to perform a test calculation by using abinit to estimate the importance of this contribution for their specific system.
In yambo this contribution is contained in the core databaes (n)s.kb_pp.
This database is extracted by default when using Abinit by the a2y interface.
The importance of this contribution depends on the specific system and on the strength of non-locality in the pseudopotentials. This article (Fig. 4 and 5) shows that there is a dramatic change in the optical absorption of d-metals due to the inclusion of this term. For s and p electrons this contribution depends on the specific systems (see here
for more details).
Unfortunately we have not yet coded this contribution in the p(w)2y(ambo) interface.
As a consequence PW users are strongly invited to perform a test calculation by using abinit to estimate the importance of this contribution for their specific system.
I fixed the link. Now it works.