[Pw_forum] [Pw_Forum] specific heat

[Wilfredo Ibarra Hernández]

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 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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