[Pw_forum] epsilon.f90 skips transitions involving similarly occupied states

Paolo Giannozzi p.giannozzi at gmail.com
Fri May 13 11:37:49 CEST 2016

On Fri, May 13, 2016 at 11:00 AM, Roberto Gaspari <Roberto.Gaspari at iit.it>

> I would like to ask experts of pwscf and epsilon.x, in particular, if the
> CYCLE condition was introduced for any specific physical [...] reason

the difference between occupation numbers appears in the definition of the
dielectric function, for rather obvious reasons (prevents transitions from
a filled state to another filled state, or from an empty state to another
empty state).


Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160513/e02cee46/attachment.html>

More information about the users mailing list