Re: [Wien] optimization - 2D materials

Obviously you cannot optimize "c", this is not meaningful. You will need to vary a=b carefully by hand (not automated), use something like excel or sheets to plot the energy and also varying the internal parameters (MSR1a or perhaps PORT). Be careful in your choice of symmetry as some 2D materials

[Wien] optimization - 2D materials

Hi I m working on 2D material ( a=b and the vacuum is along z direction ) Can you help me how I can optimize the structure?. I think that is not the same steps already used for the bulk .thanks. best regards ___ Wien mailing list