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> -- --------------------------------------------------------------------- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/cc1b3588/attachment.htm
