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Which basis sets and/or pseudopotentials should I use?




How do I run CP2K in parallel?

The command cp2k.sopt is the single-process variant of CP2K.


$ mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out

How do I obtain a charge density difference?


    ... ...


The basic usage to obtain a charge density difference is:


How do I build a slab model for a surface?

E.g. by using VESTA. A tutorial is available here.


$ module load vesta

How do I obtain the stress tensor?

You have to add the following snippet to the input file:


My calculation does not converge



Error after changing coordinates

If you get an error after copy and pasting coordinates from a website/service/other file into a CP2K input file and you get an error afterwards when trying to run it, please make sure that you are only using spaces as delimiters between the atomic kind and each of the coordinates.

exercises/2018_uzh_cmest/faq.txt · Last modified: 2018/09/17 12:52 (external edit)