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srmnitc / calphy-publication-examples

Repository containing examples shown in the calphy paper
GNU General Public License v2.0
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Does calphy do minimization/relaxation? #1

Closed ZAhra-Rjz closed 5 months ago

ZAhra-Rjz commented 5 months ago

Hi, I have a technical question. I want to calculate free energy for my structure, but first, I need to minimize my structure. I did not find any commands for it in calphy documentation. Can you tell me how calphy does minimization? Or is there any command for it?

Thank you

srmnitc commented 5 months ago

@ZAhra-Rjz It is not really minimization, but the equilibriation of the structure. The very first step that calphy does is to run an equilibriation routine at the input temperature and pressure. This run is auto terminated once the desired pressure is achieved. You can see information about this from the calphy.log file.

In case of liquid as the reference state, a melting MD run is performed before the equilibriation routine.