Dear Wilfredo, Can you, please, send me your input file, so that I can try to build the BZ for your case.
You can get phonon DOS by means of matdyn.x and then use it (you shoud add a few additional info, see PHDOS.out file) in combination with F_QHA.x file. This will give you C_v, S and internal energy only. If you are interested in C_v at low temperature limit (~10K and lower) then you can use the analytical expression C_v=234*(T/Theta_D)^3 (in units of R) Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ----- Original Message ---- From: Wilfredo Ibarra Hernandez <[email protected]> To: pw_forum at pwscf.org Sent: Fri, February 25, 2011 5:26:56 AM Subject: [Pw_forum] [Pw_Forum] heat capacity Dear all I'm used the QHA package for Cv calculation in FCC structure and works very well. But now I try to use it for a Trigonal R (ibrav = 5) and it's not implemented yet in QHA, there is another way to calculate that. Thanks all. -- Ibarra Hern?ndez Wilfredo Master student in Materials Science Cinvestav Unidad Qu?retaro Qu?retaro, M?xico _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
