[Wien] esepar0 and eseparmin

[Gavin Abo]

See slide 16 in the file at 
http://www.wien2k.at/events/ws2008/talks/Blaha.pdf .  In the figure, it 
can be seen that small gaps are skipped in the search when the value of  
E-separ0 (esepar0) is set slightly larger than small gaps, such that 
E-separ (Energy to separate low and high energystates) is found in the 
gap that is larger than esepar0. It can be seen that E-separ lies in the 
large gap between then valence and semi-core states.

On 6/23/2015 3:06 AM, Seyyed Amir Abbas Emami wrote:
> ​ dear Gavin
> Thank a lot for your reply.
>
> But i have an question. Sometimes there are more than one gap in  DOS. 
> Now which gap must be considered as separation gap (i.e separate of 
> valence and semi-core) or esepar0.Can the value of energy that 
> mentioned in scf2 as "Energy to separate low and high energystates: 
> -1.200" be considered as a criteria to find this gap.I mean the gap 
> after this value be as a esepar0.
>
> thank you in advanse.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150623/51a34ae6/attachment.html>