<div>Hello everyone,</div>I am trying to perform a geometry optimization (GEO_OPT) of a fcc111 Pt0.5Au0.5 bimetallic surface (10x10x3) generated from ASE, with a lattice parameter of 3.9 angstrom in CP2K. However, after the geometry optimization is completed, the visualization of the coordinates show that the top layer gold atoms are moving away from the surface layer. I am using CUTOFF 400 and REL_CUTOFF 60 for the calculations. I am unable to figure out how to resolve the problem. I think the forces are very high. I am trying a cell optimization calculation with higher CUTOFF. Will this be useful? Or should I change something else in the geometry optimization calculations? Any help will be much appreciated. Thanks in advance. I am attaching the input file and xyz coordinates. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/403152a8-89cf-4b25-9d93-e06e40ec212an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/403152a8-89cf-4b25-9d93-e06e40ec212an%40googlegroups.com</a>.