[CP2K-user] [CP2K:20042] Help regarding Geometry Optimization of a bimetallic surface

[Arka Prava Sarkar]

Hello everyone,
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.

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