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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.
The text was updated successfully, but these errors were encountered:
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 than1.25
inqha
. My opinion is that when fitting, if we find thevolume_ratio
tends to be larger than1.25
in the first step, we could letqha
use 5th order Birch--Murnghan eos automatically, and print a warnging.The text was updated successfully, but these errors were encountered: