A more explicit explanation of the variable cell relaxation output

SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

GNU General Public License v3.0

55 stars 21 forks source link

A more explicit explanation of the variable cell relaxation output #149

Closed mesonepigreco closed 10 months ago

mesonepigreco commented 1 year ago

The P printed in the enthalpic contribution is the target pressure, not the actual one. This may create confusion (see discussion #139 ) It would be better to print both, so that the user understands better what is printed in output.

Also, clean the debugging print for the VC RELAX

mesonepigreco commented 1 year ago

Pull request at #150