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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! Dr.Víctor Luaña !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail: [email protected] !
! phone: +34-985-103491 fax: +34-985-103125 !
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GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)
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