If you have any package capable of calculating the phonon properties (dispersion, DOS), there is nothing you can't do.
--Gruneisen parameter: 1. change volume of the primitive cell, 2. fit the frequency variation of a specific mode. 3. calculate the "mode" Gruneisen parameter by definition. -- the linear thermal expansion: Try quasi-harmonic approximation. --correction bulk modulus: what's this? Yi Dear all : I want to investigate the temperature effect on lattice constant.Does anyone have the code calculating following qualities. --Gruneisen parameter --the linear thermal expansion --correction bulk modulus please send me a copy of the code Thanks very much . Best wishes Ming Wenmei ================================================ Condensed matter physics,Institute of Physics Chinese Academy of Sciences P.O.Box 603 Beijing China ================================================ ?????MSN?????????? ????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081007/1c308341/attachment.htm
