On Tue, 26 Jan 2010 08:57:48 +0100, Shyam Khambholja <physik.shyam at gmail.com> wrote: > Z* not found in file ni444.fc, TO-LO splitting at q=0 will be > absent! > A direction for q was not specified:TO-LO splitting will be absent > from matdyn : info # -1 > Z* not found in file ni444.fc, TO-LO splitting at q=0 will be > absent! > A direction for q was not specified:TO-LO splitting will be absent > So, please help me.
Dear Shyam, those are not errors, the code is just telling you that you will not have LO-TO splitting because you have not specified the necessary parameters in the phonon input file (epsil=.true., or zue=.true., I think). Anyway, not all materials present a LO-TO splitting: you can just check the literature to verify if you have to worry in your specific case. regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
