Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeji_v1_0.tar.gz(8395 Kbytes)|
|Manuscript Title: Gibbs2: A new version of the quasi-harmonic model code. II. Models for solid-state thermodynamics, features and implementation.|
|Authors: A. Otero-de-la-Roza, David Abbasi-Pérez, Víctor Luaña|
|Program title: Gibbs2|
|Catalogue identifier: AEJI_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 182(2011)2232|
|Programming language: Fortran90.|
|Computer: Any running Unix/Linux.|
|Operating system: Unix, GNU/Linux.|
|Keywords: Equations of State in Solids, Equilibrium Properties of Solids, Data Analysis, Treatment of Noisy Data, Discontinuous Data, Thermal Effects.|
|PACS: 07.05.Bx, 71.15.-m, 64.10.+h 65.40.-b 64.30.Jk.|
External routines: Part of the minpack, pppack and slatec libraries (downloaded from netlib.org) are distributed along with the program.
Nature of problem:
Given the static E(V ) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation.
A detailed analysis concerning the fitting of equations of state has been carried out in the first part of this article, and implemented in the code presented here.
The tests provided only take a few seconds to run.
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