Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)

Jean-Marie jmdu... at yahoo.fr
Thu Oct 30 14:51:21 UTC 2014


Dear all,

Sorry to revive this old topic but I think the moving fixed atoms problem 
still exists. I am using the CP2K 2.6 (cp2k-2.6-14377) to calculate surface 
reactions transition states using the dimer method and the fixed atoms of 
my slab are moving slightly. I have attached my input file and the first 
two geometries: the differences are small but as there should be none, I 
guess there is something wrong...

Best Regards,

Jean-Marie
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