[CP2K-user] Fixed atoms moving

ASSIDUO Network lenardc... at gmail.com
Mon Feb 8 10:22:22 UTC 2021


Hi there. I am trying to perform a geometry optimization on six slabs of Au 
(111), specifically keep the bottom 3 layers fixed. Unfortunately, the X 
and Y positions of the atoms are still moving and that's simply just not 
what I want. I have included the input and XYZ file. Do you have any advice 
on how to fix this?

Kind regards,
Lenard  
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