Hello, I was wondering which assume_isolated method is the preferred choice for calculation of adsorption energies of small molecules on 2D slabs of metals and oxides. So far, I've been using assume_isolated='2d', but it requires an enormous vacuum padding. Is esm less resource-hungry? Does anyone use a less accurate scheme first (e.g. no "assume_isolated" and a small vacuum padding) and moves later to the target large cell with assume_isolated=2d? I understand that it all depends on the system, and that a convergence test has to be done anyway, but I would be grateful for any tips.
Thanks, Michal Krompiec Merck KGaA _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
