[Wien] Optic within GGA for correlated electron systems

[Peter Blaha]

This recommendation has nothing to do with physics, but with computational
details. For metals (all systems which do not have a gap) the tetrahedral
method including "Blöchl-corrections" (quadratic contributions) may lead to
"negative occupations".
While this is ok for the normal scf cycle, joint may not understand this properly
and your optic may be affected.

Am 07.12.2013 22:31, schrieb ali ghafari:
> Dear Prof. Blaha and Users
>
> for calculations of optic properties (page 157 of UG), in the metalic system we should put "TETRA = 101".
> As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior.
> My question is, should we put "TETRA = 101" for the correlated electron systems?
> Best Regards?
>
> Ali
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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