[Wien] incorrect band gap

[Peter Blaha]

Most likely this is ONE of the problems.

The other one might be that your supercell is MUCH TOO SMALL (4,8,16 atoms)
and you get spurious ordering effects. One has to deal with much larger cell and
average over different configurations.....

Am 03.05.2011 07:54, schrieb TUX naughty:
> Hello dear Prof. P. Blaha and WIEN2k users
> Is there any possibility that this problem is because I was supposed to relax the supercell and find the correct places of atoms after I made supercell and get the minimum energy?
>
> On Mon, May 2, 2011 at 12:22 PM, TUX naughty <naughtytux at gmail.com <mailto:naughtytux at gmail.com>> wrote:
>
>     Hello Dear Wien2k user;
>
>     I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al
>     in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was
>     supposed to be in the L-Gamma-R direction. I don't know where my mistake is?!
>
>
>     I would appreciate any help on this,
>
>     Thanks
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------