CP2K Open Source Molecular Dynamics

The input of CP2K is well-organized using the following structure. One can follow the CP2K Manual to tailor the input.

Each section is initialized by &SECTION and closed by &END SECTION. Within a SECTION, one has the freedom to give the PARAMETER to the KEYWORD within this SECTION.

&SECTION
   KEYWORD PARAMETER
   &SUB_SECTION
      KEYWORD PARAMETER
   &END SUB_SECTION
&END SECTION

For example, within the GLOBAL section, PROJECT reads H2O as the project name, which will give the prefix of the printout files. RUN_TYPE reads ENERGY to carry out single-point energy calculations.

&GLOBAL
  PROJECT H2O
  RUN_TYPE ENERGY
&END GLOBAL