Hello everyone, I'm using bands.x to assign eigenvalues to specific bands of PbS. I have fairly large supercells (20-30 atoms), so my bands are dense with lots of crossings. When I run bands.x it incorrectly assigns bands resulting in erratic band diagrams (e.g., bands suddenly jump across the bandgap to connect conduction and valence eigenvalues). What are the potential causes of this error?
Perhaps I am not sampling my k-points densely enough; I have approximately 10-15 points per sampling line. I plan on increasing this density to 50 kpts per line, and will report back if this solves the problem. I am somewhat in a rush to get these results though, so if anyone has some insight it would be much appreciated. Also, assuming there is a solution to this problem, is band.x capable of sorting a 2D grid of kpoints into bands? I am interesting in generating contour maps. Thank you, Hank Seeley Chemistry PhD student University of Oregon _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
