[Wien] Effect of Alpha in case.ineece

[Piyush Dua]

Dear Prof. Laurence Marks

Thanks for the valuable information.

With regards,

Piyush Dua

On Thu, 06 May 2010 17:13:21 +0530  wrote
>See J. Ciston, A. Subramanian, D. Kienzle, L. D. Marks, Surface Science 604 (2010) 155. and the references therein,


2010/5/6 Piyush Dua 

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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA

Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR

www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.

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