optcell Questions

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optcell Questions

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


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!

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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,

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