Dear All, Currently I am trying to use Wannier 90 code under Quantum espresso folder to calculate the overlaps between different orbitals for different atoms. What I find in the W90 tutorial is that it produce a .mmn file to give the overlap matrix in k space. But what I need is the overlaps for different orbitals rather than the total overlaps. Anybody has the experience to use Wannier 90 code to calculate the overlaps for different orbitals in real space? Please help
Wen Shen Ph.D candidate Gerogetown University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090715/69928055/attachment.htm
