[Pw_forum] anything wrong with my wannier calculation?

[Nicola Marzari]

Dear Mithra,


1) start by plotting the wannier functions, and see if they look like 
sp3 orbitals.

2) Have you done a proper disentanglement ? What you want is to extract 
4 bands from
the conduction manifold (plus the 4 valence).

3) maybe post followups (with more detail) on the wannier 90 mailing 
list, rather than
pw_forum: http://www.wannier.org/forum.html

             nicola



On 10/27/10 11:39 AM, Mithra Chan wrote:
> Dear all,
>
> I am doing a test on the WANNIER90. The system is very simple, GaAs, 
> which is the same as EXAMPLE01. I did the wannier calculations after 
> SCF, NSCF and pw2wan. For the wannier orbitals, I want to interplate 8 
> for which the initial projection is based on Ga:l=0;l=1 and 
> As:l=0;l=1. However, the final result of $NAME_hr.dat shows that the 
> wannier orbitals are nonorthogonal on the same site because the 
> overlap matrix has non-zero elements among wannier orbitals either on 
> the Ga or on the As. Is there anything wrong with my Calculation? Any 
> suggestion will be appreciated.
>
> Thanks a lot.
>
> Best regards,
>
> Mithra Chan
>
> -- 
> Dr. Mithra Chan,
> Department of Physics, National University of Singapore, Singapore
> chan.mithra at gmail.com <mailto:chan.mithra at gmail.com>

-- 
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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