optcell Questions

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mdsimulationgroup
Posts: 13
Joined: Mon Feb 25, 2019 2:20 pm

optcell Questions

Post by mdsimulationgroup » Sat Mar 09, 2019 1:27 am

Hello,

When using optcell 1, the documentation says it will allow "homogeneous dilatation of the three components of acell". What happens if I have a structure that only wants to expand in one direction? Will the other two cell vectors contract? Does optcell 1 allow for anisotropic dilatation of the cell vectors?

Thanks for the help!
Stacey

ebousquet
Posts: 313
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: optcell Questions

Post by ebousquet » Thu Mar 14, 2019 11:50 am

Hi Stacey,
Please read the other options for optcell, what you are asking for is described here, you have several possibilities to relax different directions by fixing some other ones.
Best wishes,
Eric

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