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Re: [ESPResSo] Thanks for your help, one more question for the weekend
From: |
duenweg |
Subject: |
Re: [ESPResSo] Thanks for your help, one more question for the weekend |
Date: |
Fri, 28 Sep 2007 17:36:56 +0200 (CEST) |
User-agent: |
SquirrelMail/1.4.9a |
Hello,
crystallization is a tricky business in simulations.
I am not an Espresso specialist and I don't know what
precisely you have simulated. However, IF you have done
this at constant volume, then I would not not be surprised
at all - usually the box is incommensurate with the
lattice constant which the system wants to build up.
That's the reason why Parrinello & Rahman invented their
constant-pressure scheme - and that's what you would have
to employ as well.
Such constant-pressure schemes should be explained in
pretty much every standard textbook - I believe Frenkel&Smit
have a chapter on this.
Regards Burkhard.