[Wien] Effect of Alpha in case.ineece

Piyush Dua piyushdua.ph at rediffmail.com
Thu May 6 13:31:08 CEST 2010


Dear Wien users,

I am using PBE-Fock-alpha, in which alpha=0.25 corresponds to PBE0.
If I increase alpha, in certain cases, I use to get better results.
For example the band-gap is better.

I would like to know, upto what limit can one extend the alpha and what will be the physical explanation of increasing alpha?

Thanking you in anticipation.

With regards,

Piyush Dua
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