The CP2K project : input section PERIODIC

Section PERIODIC

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%HF%PERIODIC.

Sets up periodic boundary condition parameters if requested. This section can not be repeated and can be optional.

This section cites following reference: [Guidon2008]

Subsections

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Section keywords

Keyword descriptions

NUMBER_OF_SHELLS
NUMBER_OF_SHELLS 2
Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.
This optional keyword expects an integer. Default value: -1


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