[Pw_forum] Query on band crossing

Ajit Vallabhaneni avallabh at purdue.edu
Wed Apr 11 06:06:15 CEST 2012


Dear Users and developers,

                 I have a question regarding the crossing of branches in electron and phonon dispersion plots. Since the no. of elec bands vary from 1 to nbnd and phonon branches vary from 1 to 3*nat, in the output files they are written usually from the minimum to maximum. 

   I want to make sure whether for different points in the BZ, the bands are always considered in the same order (from min to max) without considering any crossing of bands in both scf and also e-ph calculations. What is the best way to distinguish or track one band across the entire BZ? I believe for phonons, the eigen vectors could help to some extent, then what about electrons? 


Thanks
Ajit


         


More information about the Pw_forum mailing list