gibbs calculation (from wien mailing list)

[Wien] gibbs calculation

MAHDI SALMANI HIRMAND Tue, 20 May 2014 00:46:32 -0700

Dear WIEN2k users,
Is there a program for finding gibbs value and therefore pressure-induced phase 
transition with WIEN2k?
With best,
Mahdi

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Reply:

1- From Dr. Víctor Luaña

Re: [Wien] gibbs calculation

Víctor Luaña Cabal Tue, 20 May 2014 04:42:13 -0700

On Tue, May 20, 2014 at 12:43:04AM -0700, MAHDI SALMANI HIRMAND wrote:
> Is there a program for finding gibbs value and therefore
> pressure-induced phase transition with WIEN2k?

There is no M$oft-like code (a GUI) but there are three freeware tools:

1) Comput. Phys. Commun. 158 (2004) 57--72
2) Comput. Phys. Commun. 182 (2011) 1708--1720
3) Comput. Phys. Commun. 182 (2011) 2232--2248

(1) Is devoted to the the Debye-Gibbs model: how you can obtain the
thermodynamic properties fro the E(V) curve.
The fortran freeware in this paper is the first version of the gibbs code.

(2) Is devoted to the problem of obtaining the error estimation.
An octave tool is provided and described in this paper: asturfit.

(3) Is devoted to the building of an efficient fortran code to use all
the previous ideas. It is the second version of the gibbs code.

Best regards,
             Dr. Víctor Luaña
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2 - From Morteza Jamal

[Wien] gibbs calculation

morteza jamal Tue, 20 May 2014 02:41:23 -0700


There is a program in the next released of WIEN2k which has been provided by me.
With best,
Morteza 

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