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
