[Pw_forum] [Pw_Forum] heat capacity

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri Feb 25 15:12:56 CET 2011

Dear Wilfredo,

Can you, please, send me your input file, so that I can try to build the BZ for 
your case.

You can get phonon DOS by means of matdyn.x  and  then use it (you shoud add a 
few additional info, see PHDOS.out file) in combination with F_QHA.x file. This 
will give you C_v, S and internal energy only. If you are interested in C_v at 
low temperature limit (~10K and lower) then you can use the analytical 
expression C_v=234*(T/Theta_D)^3 (in units of R)


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

----- Original Message ----
From: Wilfredo Ibarra Hernandez <wibarrah at gmail.com>
To: pw_forum at pwscf.org
Sent: Fri, February 25, 2011 5:26:56 AM
Subject: [Pw_forum] [Pw_Forum] heat capacity

Dear all

I'm used the QHA package for Cv calculation in FCC structure and works 
very well. But now I try to use it for a Trigonal R (ibrav = 5) and it's 
not implemented yet in QHA, there is another way to calculate that.

Thanks all.

Ibarra Hernández Wilfredo
Master student in Materials Science
Cinvestav Unidad Quéretaro
Quéretaro, México

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