Dear Payam, Thermal conductivity could be obtained through velocity autocorrelation function after running molecular dynamics (CP in QE).( See the book of Frenkel and Smith on page 90). Note that this requires additional postprocessing calculations.
As for Gruneisen parameters, one could calculate the specific heat through QHA and the bulk modulus with PW, then use the relationship between them. (See the book of L. Anderson on equations of state, starting from page 6). Hope this helps. ****************************** Bertrand SITAMTZE YOUMBI, Ph D Laboratory of Material Sciences University of Yaound? I-Cameroon --- En date de?: Mar 16.8.11, Payam Norouzzadeh <payam.norouzzadeh at gmail.com> a ?crit?: De: Payam Norouzzadeh <payam.norouzzadeh at gmail.com> Objet: [Pw_forum] Thermal conductivity and Gruneisen parameters ?: pw_forum at pwscf.org Date: Mardi 16 ao?t 2011, 21h44 Dear QE users I'm wondering if anybody knows how to calculate thermal conductivity and also Gruneisen parameters by QE. I haven't seen any example file or document about above mentioned quantities. Does anybody know a good document about them? Best regards,Payam Norouzzadeh -----La pi?ce jointe associ?e suit----- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110820/5e761151/attachment.htm
