In any case if you intent to use the CP2K code please refer to the user manual:
The Atomes helper for the CP2K calculation provides a step by step interface to configure the different sections of the CP2K input file(s) for ab-initio calculations:
CP2K input structure" section
The CP2K input can be rather initimidating, you can decide at this stage either to have all input data gathered in a single file, or alternatively split in several, content orientated, files:
Select the calculation to be performed, and some general options regarding the process.
Note that Atomes provides, when available, basis set(s) and pseudo-potential(s) from the CP2K database. Basis set(s) and pseudopotential(s) will be saved respectivelly in "
basis.inc" and "
Describe the details of the forces evaluation process.