Hi everyone, I wanted to report a very small bug in matdyn that I came across earlier this week. It looks like matdyn will only add in the LO-TO splitting to the Gamma point if you specify the Gamma point as q=0,0,0. If you use an equivalent form of the Gamma point, say q=1,1,1, the LO-TO splitting is not included. I ran into this issue while doing some phonon dispersion calculations for cubic boron nitride. For the Gamma-X high symmetry line, I used a non-traditional q-path going from [1,1,1] to [1,1,0] and noticed the LO-TO splitting was missing at the Gamma point there, but was included for the Gamma point q=0,0,0 later on in the phonon dispersion.
Best regards, Derek -- ################################ Derek Stewart, Ph. D. Senior Research Associate http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856
