Dear User How to fix an layer in wien2k during relaxation? In many cases I read the we fixed bottom but allowed the top layer to be relaxed, although it is not very much recommended when we talk about isolated surface, but I guess we can fix the middle layer and allow the top and bottom layers to be relaxed.
Other query is the after Si (100) reconstruction one of the two dangling bonds for each Si is left at the surface. Why we do not need to add H (though we called this a stable surface but why?) ? Will it not add metallic behavior? Last one: Is it right that for reconstruction we need to perturb positions of surface Si a few times and the to required to run relaxation? Suppose unperturbed positions for surface two Si (in p(2*1) phase) are (0.960004, 0.960004, 15.7517) and (4.80002, 0.960004, 15.7517) then how much perturbation is necessary and should it be in all direction (x, y , z)? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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