Nicola, Now I understand it! :P
Thanks again! Giovani 2011/2/16 Nicola Marzari <nicola.marzari at materials.ox.ac.uk> > > > Ciao Giovanni, > > I was suggesting just to plot them, using Xcryden, and look at their > symmetries - then you understand we you have say, a sigma, pi or > delta molecular orbital, etc... > > nicola > > > Unfortunately I've got no prior experience with some aspects of >> electronic structure calculations. In particular, about the Kohn-Sham >> eigenstates analysis you mentioned, I'm not sure what to look for there. >> If I'm not being too much abusive, may I ask for some learning >> directions on this? (a book or article suggestion, or perhaps an example?) >> >> > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari Department of Materials University of Oxford > Chair of Materials Modelling Director, Materials Modelling Laboratory > nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM > -- Giovani -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/8a1a5c49/attachment.htm
