Hi, I want to simulate the structural changes of a TMD monolayer with respect to external pressure. I saw the press keyword in the &CELL card and now I am wondering if this approach is valid in the case of two-dimensional (2D) materials, where a large portion of my simulation cell accounts for the vacuum distance to suppress the spurious interaction of out-of-plane images. Furthermore, I am using cell_dofree = ‘2Dxy’ to keep the vacuum distant constant. Could you elaborate a tiny bit on how this simulation is performed and what the limitations are with respect to my 2D system?
Best, Franz --------------------------------------------------------- MSc. Franz Fischer Universität Hamburg HARBOR, Geb. 610 Luruper Chaussee 149 D-22761 Hamburg ---------------------------------------------------------
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