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Documentation of cp2k can be found on the website http://manual.cp2k.org and can also be generated by the cp2k executable itself using the flag
–xml (followed by xml2htm if you want an html documentation). The documentation generated by the executable is always consistent with its version, whereas the one on the website refers to the latest version.
OTsection has a logical default parameter that controls the activation of the OT method. So,
&OT ... &END OT
activates the OT method and
&OT FALSE ... &END OT
(or the absence of the OT section) deactivates it.
The basic idea of the input is to define the options for the method that you want to use to calculate the forces/energy in the
FORCE_EVAL section. If you use the ab-initio DFT part then the
QS subsections will probabily be of interest for you.
The method to use is choosen with
FORCE_EVAL%METHOD keyword, i.e. the keyword
METHOD in the
FORCE_EVAL section. So you can easily switch from one method to the another if you gave meaningful parameters to both.
Then parameters for the kind of calculation (run type) to do using that method (energy,force,molecular dynamics,langevin,…) are defined in the
Finally in the
GLOBAL section you can choose the run type to perform with the keyword
RUN_TYPE, the name of the project (
PROJECT), used to generate most of the output files, the
PRINT_LEVEL keyword that controls the general level of output, and other general flags. The
GLOBAL%PRINT%PHYSCON keyword enables a printout of the physical constants used by cp2k.