Thank you very much for you reply. I used projwfc.x , and I noticed that the orbital contributions have all positive values. Is the a possibility to see the signs +/-, which would correspond to bonding/antibonding orbitals?
s.z ---------- Forwarded message ---------- From: Paolo Giannozzi <[email protected]> Date: Mon, Nov 5, 2012 at 4:24 PM Subject: Re: [Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations To: PWSCF Forum <pw_forum at pwscf.org> On Mon, 2012-11-05 at 13:55 +0800, Simon Zapalowicz wrote: > When calculating band structures, is there a way to output the > eigenvectors at each k-point, which should describe the orbital > contributions (s,p,d) of each element? if you need the orbital contribution, you can use the projwfc.x code. If you want to have a look at eigenvectros, the easiest path is likely to modify one of the many post-processing codes that read the data file and eigenvectors P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121107/7d6b0465/attachment.html
