I want to relax an interface using SIESTA with a method similar to ISIF = 2 in VASP. However, SIESTA has the following options for relaxation, MD.VariableCell = which is analogous to ISIF = 3 in VASP, Constant.Volume = which is analogous to ISIF = 4 in VASP and MD.RelaxCellOnly which doesn’t change atomic positions. I tried using geometric constraints by using MD.VariableCell = true and fixing cellside a,b,c and cellangle alpha, beta and gamma so that only the atomic positions change, but I am getting the following error message:
fixed : B-vector cannot be constrained.
How should I go about relaxing my structure so that only the atomic positions change using SIESTA?
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