[QE-users] What might be the best way to calculate equation of state of crystal unitcell in current QE?

[Yeon, Jejoon]

Hello

So far, when I calculate equation of state, I used series of relax calculations.
1) Download crystal structure.
2) Run relax
3) Run vc-relax based on result of 2)
4) Get crystal coordinate (= fractional coordinate) of 3)
5) Based on optimized cell info from 3), calculate cell parameters (or cell dimensions) for each volumetric expansion / compression. (ex: from 80% to 120% of volume for every 5%)
6) Run series of relax calculation using 4) and 5). Use the same crystal coordinate, just changing cell parameters (or cell dimensions).

Is there any other way to calculate equation of state of crystal unit cell in QE?

Or, is there any automated way / option for the equation of state calculations in standalone QE or with QE + third party free softwares?

Thank you



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