swMATH ID: 36394
Software Authors: Otero-De-La-Roza, A.; Luaña, Víctor
Description: Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data. 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 curve. The method provides a conservative estimation of the error bars associated to the fitting procedure. We have also developed the techniques required for detecting, and eventually removing, problematic data points and jumps in the curve. The fitting routines are offered as an independent octave package, called AsturFit, with an open source license.
Homepage: https://www.sciencedirect.com/science/article/abs/pii/S0010465511001470
Source Code: https://github.com/aoterodelaroza/asturfit
Keywords: equations of state in solids; equilibrium properties of solids; data analysis; treatment of noisy data; discontinuous data; thermal effects
Related Software: Quantum Espresso; Gibbs2; Runwien; robustbase; minpack; HYBRJ; WIEN2k; Maxima
Cited in: 2 Publications

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