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

[Paolo Giannozzi]

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

>
> 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

-- 
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
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