Re: [ESPResSo] Thanks for your help, one more question for the weekend

[duenweg]

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.