[Wien] TPSS or others?

=?iso-2022-jp?B?GyRCMiZaXxsoQg==?= hao at qs.t.u-tokyo.ac.jp
Fri Oct 7 08:37:34 CEST 2005


Hi everyone :

  Recently I focus on the semiconductor, I know LDA and GGA(91,96) is not
good

Enough for bandstruct of semiconductor, I tried and was nearly 50% lower for
bandgap. Have 

Someone tried the TPSS, was that ok for semiconductor, and how was the
result comparing 

With GW in pseudopotential? Would you please give me some advices or
information or tips

On using TPSS?

 

Thank you very much 

 

hao

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051007/474ef5b5/attachment.html


More information about the Wien mailing list