The ABINIT Users Mailing List ( CLOSED )

[Gian-Marco Rignanese <rignanese@pcpm.ucl.ac.be>]

Dear Ichiro,

There is also paper where the calculations have been done with the 
ancestors of ABINIT (Plane-Wave for the ground-state calculation and 
Respfn for the responses calculations):

G.-M. Rignanese, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 53, 4488 
(1996).

Basically, you need to compute F(T), S(T) for at least three volumes 
(this can be done with ABINIT). Then, you interpolate F(V,T), S(V,T) 
using a polynomial (in V, and in T). Then you can derive any 
thermodynamical properties. I still have the code that I used at the 
time to do this last part. You can download it at the following URL:
ftp://ftp.abinit.org/pub/incoming/thmprop.gz

The code is written in C. I must say that I do not remember how it 
works (though there is a test in the distribution). So that I will not 
be able to give any help about it.

At one stage, it should be introduced in the ABINIT package as well. It 
would be nice if there is someone out there that can spend some time in 
adapting it to the news formats...

Best regards,

Gian-Marco.