[CP2K-user] [CP2K:17358] CO2 adsorption on Ni111

Ednilsom Orestes eorestes at gmail.com
Fri Jul 22 20:00:40 UTC 2022

Dear all,

I'm absolutely new with Cp2k.

The attached input was built as a test for a more realistic metal slab (4 
layers with only the botton two ones frozen). But, before that, several 
questions arose?

1) Is the size of the &CELL correct?
2) Are the BASIS_SET and POTENTIALS adequate?
3) Should I increase/decrease the amount of ADDED_MOS?
4) Should I include the BETA value in &MIXING? If yes, is the value correct?
5) Is NBROYDEN equals to 15 ok?
6) I guess there is no problem with ELECTRONIC_TEMPERATURE equals to 500K, 
7) Do I need XC_GRID?

Any clarification on these points will be highly welcomed.

Thanks in advance.

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