exercises:2016_uzh_cmest:faq
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Which basis sets and/or pseudopotentials should I use?
When in doubt, always use the DZVP-MOLOPT-GTH basis set and the GTH-PBE pseudopotential.
In some cases (for example for tin) there is only a short-range basis set available, called DZVP-MOLOPT-SR-GTH.
You can find all available MOLOPT basis sets in BASIS_MOLOPT, which is located in the folder $CP2K_DATA_DIR (after loading the CP2K module).
When and how do I run CP2K in parallel?
The command cp2k.sopt is the single-process variant of CP2K.
To run CP2K in parallel, you have to use a different executable named cp2k.popt and prefix that with mpirun -n 8 to run it on 8 CPUs in parallel. So, a complete command line would then read:
mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out
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