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CP2K Basic tutorial to CP2K calculations Sebastien LE ROUX INSTITUT DE FPMD-CP2K simulations are Born-Oppenheimer molecular dynamics calculations.CP2K Input reference manual (manual.cp2k.org). • Documents every possible CP2K input keyword. • Mostly with helpful descriptions. • More later manual.cp2k.org. Or generate with -html-manual. • Sections - 13 (optional) top level sections. &BEGIN section_name [params] &END [section_name]. Molecular orbitals (MO_CUBES). ? Total electron or spin density (DENS_CUBE). ? And many more look at the CP2K “manual” 4th CECAM CP2K Tutorial, 31 Aug – 4 Sep 2015. Iain Bethune ibethune@epcc.ed.ac.uk CP2K Input reference manual (manual.cp2k.org). Numerical entries have a default unit (see manual). •. Specify other units by hand e.g.. ABC [nm] 100 100 100 (or bohr, default is angstrom).

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