dear siesta users, I am trying to find the optimum position and orientation of an asymmetric cluster between electrode before transiesta calculations. In order to keep the shap of cluster during the relaxation process, I am thinking about relaxation with fixing the inner structure of cluster. I have tried the rigid option in the 'block GeometryConstraints', but it seemed have on effect. So, whether siesta can realize what I want? If siesta can, how to make it? Thanks very much!
