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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/44f8c846/attachment.htm
