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. We have also developed the
techniques required for detecting, and eventually removing, problematic data points and jumps in the
E(V ) curve. The fitting routines are offered as an independent octave package, called AsturFit, with an
open source license.
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences. 
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