[Pw_forum] [Pw_Forum] specific heat

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Feb 16 20:15:22 CET 2011

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 


Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: Wilfredo Ibarra Hernández <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 Hernández Wilfredo
Master student in materials science
Cinvestav unidad Quéretaro
Quéretaro, Mèxico.

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