Dear Nicola, Thanks for your reply. What I want to do is the calculate the different orbital overlap. I mean for example for Ti atom, I want to know how to calculate the Wannier function for dz2 orbital and dxy orbital and then to calculate the overlap between these orbitals, not only the total d orbitals.
besides, I read through the output file for wannier90, I find that inside it there are a number of wavefunctions which is stated with WF centre and spread. If you know what is these WFs, please explain this to me. A lot of Thanks! Wen On Wed, Jul 15, 2009 at 10:43 PM, Nicola Marzari <marzari at mit.edu> wrote: > ?? wrote: > > 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 > > > Dear Wen, > > > can you detail better with orbitals are you referring to ? > > Mmn are <u_mk|u_nk'>, where u_mk is the periodic part of the Bloch > eigenstate for band m, k-point k. Localized orbitals such as Wannier > functions are orthogonal - zero overlap. > > nicola > > --------------------------------------------------------------------- > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090716/44ff3f2c/attachment.htm
