[Pw_forum] [Pw_Forum] specific heat

[Eyvaz Isaev]

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 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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