Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

Published: 01-08-2011| Version 1 | DOI: 10.17632/3f3np7whfk.1
Contributors:
A. Otero-de-la-Roza,
Víctor Luaña

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe in this article the techniques developed for the robust treatment of the static energy versus volume theoretical curve in the new version of the quasi-harmonic model code [Comput. Phys. Commun. 158 (2004) 57]. An average of strain polynomials is used to determine, as precisely as the input data allow it, the equilibrium properties and the derivatives of the static E (V) curve. The method provides a conservative estimation of the error bars associated to the fitting procedure ... Title of program: ASTURFIT Catalogue Id: AEIY_v1_0 Nature of problem Fit the total energy versus volume data of a solid to a continuous function and extract the equilibrium properties and the derivatives of the energy, with an estimation of the error introduced by the fitting procedure. Versions of this program held in the CPC repository in Mendeley Data AEIY_v1_0; ASTURFIT; 10.1016/j.cpc.2011.04.016

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