thanks for the answer. I want to look Cv at 0.5 ?K or less near to zero, but I worked with my values after 1 ?K and I things are very good the graphic looks amazing.
And the QHA works great. Congratulations for the implementation 2011/2/16 Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Dear Wilfredo, > > Yes, T_start, T_end, T_step are integers. If you like use small T_step, > just go to /QHA/SRC/F_QHA.f90 and edit the line 65: > > integer :: T_start, T_end, T_step > > just change the line to real (kind=8) :: T_start, T_end, T_step > > Then recompile QHA. > What is the temperature range you are interested in? Any problem, please > let me know. > > 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 > > > ------------------------------ > *From:* Wilfredo Ibarra Hern?ndez <wibarrah at gmail.com> > *To:* Pw_forum at pwscf.org > *Sent:* Tue, February 15, 2011 7:29:53 PM > *Subject:* [Pw_forum] [Pw_Forum] specific heat > > Dear all. > > In the past I was asked if someone worked with the calculation of specific > heat. I'm working with QHA, but I have a question. > > The temperature for this calculation, It's necessary be integer? because I > modify the Edit_me file, but when I put delta_T with values like 0.1 the > calculation not write anything in the "system.QHA.out" and I need this > values because I want make a graphic "Cv/T^3 Vs. T". And the important > values are near to zero. > > Thanks for you help. > > > ~~~~~~~~~~~~~~~~~~~~~~~~~~~ > 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 > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/2bea67fc/attachment.htm
