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 <[email protected]> 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110216/a11d81e8/attachment-0001.htm
