MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
https://mineralscloud.github.io/qha/
GNU General Public License v3.0
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Adaptive `volume_ratio` setting #60

Open singularitti opened 6 years ago

singularitti commented 6 years ago

As a reference, for $P(V)$ data, it is generally not advisable to let $\frac{ V }{ V_0 } < 0.8$, which corresponds to have volume_ratio should not be larger than 1.25 in qha. My opinion is that when fitting, if we find the volume_ratio tends to be larger than 1.25 in the first step, we could let qha use 5th order Birch--Murnghan eos automatically, and print a warnging.