Re: Constant pressure energy minimization

From: FX (
Date: Wed Feb 20 2013 - 02:18:43 CST

Hi Michael,

Thanks for your suggestion. In fact, I had misinterpreted a warning in the output, and the situation is the opposite of what I believed: the default minimization is at constant volume, but I would like to have a minimization of the cell vectors too!

So my question is in fact: how do I perform constant pressure energy minimization?

Here's what I have tried so far:

  1. Having LangevinPiston or not in the input doesn't seem to change anything. It seems (logically) that it controls MD, not minimization.
  2. Having useFlexibleCell or not doesn't matter either.

So, I must be missing a crucial keyword for constant-pressure minimization.

Thanks in advance for any help/hint.

PS: the configuration file with "minimize" commented out was an error (one of the 100's versions I tried). I attach the correct file.

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