Dear all, I tested the example of wannier90.x and have a problem here. For the Si calculation (example11), we need to include the 4 highest valence bands and the 4 lowest conduction bands to make a sp3 projection on Si atoms. However, in the case of Silane (example07), we only need all the 4 bands to make a sp3 projection on Si atom.
Why we need different number of bands to form sp3 projection for these two material? Thanks for any idea. Min Wu 2010-12-9 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101210/e5869952/attachment.htm
