constrained cell optimisation

hfruchtl hfru... at googlemail.com
Sun Dec 18 23:56:32 CET 2011


Dear all,

I want to optimise a 2-dimensional network of molecules while keeping
the inter-layer distance fixed at a large value. Is it possible to
constrain one lattice vector and the cell angles connected to it? Or
is there a different way of achieving what I want?

This question seems to have been asked here in 2008, and the answer
was "no", but one shouldn't give up hope...

Thanks in advance,

  Herbert



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