Dear Ajit,
it's not a trivial question to answer; probably the best solution is to use Wannier functions as interpolators - see e.g. the discussion here (http://arxiv.org/abs/1112.5411). nicola On 11/04/2012 06:06, Ajit Vallabhaneni wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
