[CP2K-user] [CP2K:20649] Re: Large displacement in atomic position of atoms of MgO(100) layer

[Marcella Iannuzzi]

Hi ..

The Mg  DZVP-MOLOPT-SR-GTH basis set contains functions with rather large 
exponent.
A CUTOFF of 450 Ry is far too small. 
You can try to increase the cutoff or switch the QS/METHOD from GPW to GAPW

Regards
Marcella 



On Saturday, August 31, 2024 at 9:57:26 PM UTC+2 sethin... at gmail.com wrote:

> Dear All,
> I am a new user of CP2K. I am trying to study the adsorption of molecules 
> on MgO(100) surface. I made an input to optimize a MgO(100) slab consisting 
> of four layers with bottom two layers relaxed. However, after the 
> subsequent optimization run, i noticed that the atomic positions of O and 
> Mg atoms from first two layers changes a lot. So, my doubt is, whether this 
> happens due to the fact that i am performing geometry optimization(GEO_OPT) 
> and not cell_opt? 
> Please have a look at the input and let me know if I am making any mistake?
>

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