CP2K v9.1
The Atomes helper for the CP2K calculation offers to prepare input files for CP2K v9.1. Please note that the CP2K code offers so many calculation options that it is not possible either to provide a description or to offer a comprehensive usage guide for each of these options. Therefore the CP2K calculation assistant only provides help towards basics and / or frequently used calculation ab-initio options.
In any case if you intent to use the CP2K code please refer to the user manual:
https://www.cp2k.org/howto
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:
The "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:
The "GLOBAL" section
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 "pseudo.inc".
The "FORCE_EVAL" section
Describe the details of the forces evaluation process.