====== Introduction to CP2K ======

Material from the CP2K Workshop held at the [[https://www.ugent.be/hpc/en/training/materials/2019/cp2k|High Performance Computing Infrastructure Center]], Ghent University, 11th-13th March 2019 is listed below.

https://www.ugent.be/hpc/en/training/materials/2019/cp2k
===== Agenda & Slides =====

 Monday 11th March
  * 9.30-10.00: Arrival and Registration
  * 10.00-11.30: Gaussian and Plane Waves Method - Juerg Hutter {{ :events:2019_ghent:gpw.pdf |Slides}}
  * 11.30-11.45: Coffee Break
  * 11.45-13.00: Ab initio Molecular Dynamics - Juerg Hutter {{ :events:2019_ghent:bomd.pdf |Slides}}
  * 13.00-14.00: Lunch Break
  * 14.00-17.00: Running CP2K calculations
                   * CP2K Input Basics {{ :events:2019_ghent:cp2k_basics.pdf |Slides}}
                   * Exercises {{ :events:2019_ghent:exercises.pdf |Slides}}
              
 Tuesday 12th March
  * 9.00-10.30:  Gaussian and Augmented Plane Waves Method and Electronic Structure Properties - Marcella Iannuzzi
  * 10.30-11.00: Coffee Break
  * 11.00-12.30: Hybrid Functionals, ADMM - Matt Watkins [[https://mattatlincoln.github.io/talks/GhentWorkshop/#/|Interactive Slides]] {{ :events:2019_ghent:admm.pdf |Slides}} [[https://www.youtube.com/watch?v=snG4fbpI0_g&list=PLrmNhuZo9sgYJqeTWUhdhtYu3Ol988prg&index=6&t=0s |Video]]
  * 12.30-14.00: Lunch Break
  * 14.00-17.00: Running CP2K calculations

 Wednesday 13th March
  * 9.00-10.30: Metadynamics, NEB Methods - Marcella Iannuzzi
  * 10.30-11.00: Coffee Break
  * 11.00-12.30: Parallelization, Automatization, Input Magic - Tiziano Mueller {{ :events:2019_ghent:automation.pdf |Slides}}
  * 12.30-14.00: Lunch Break
  * 14.00-17.00: Running CP2K calculations
===== Exercises =====


Some of the exercises below have instructions on how to run on specific machines - please ignore them and follow the instructions for running on the local infrastructure, or your own machine.

===Introductory exercises:===

  * [[howto:static_calculation|Calculating Energy and Forces using QuickStep]]
  * [[howto:converging_cutoff|Accuracy parameters: Converging CUTOFF and REL_CUTOFF]]
  * [[events:2018_summer_school:converging_cutoff|Converging CUTOFF for a more realistic problem]]
  * [[events:2018_summer_school:scf_setup|Sensible SCF setups]]
  * [[howto:geometry_optimisation|Geometry optimisation in CP2K]]

===Intermediate exercises:===
  * [[exercises:2016_summer_school:geometry_and_cell_optimization|Geometry and cell optimization of NaCl clusters]]
  * [[exercises:2016_summer_school:gga|'Surface Science' using local GGA functionals]]
  * [[exercises:2016_summer_school:aimd|Ab initio MD of bulk liquid water]]
  * [[exercises:2016_summer_school:hfx|Hybrid functionals and ADMM]]
  * [[exercises:2015_pitt:mp2|Wavefunction correlation: MP2 & RPA]]
  * [[exercises:2015_pitt:ls|Linear scaling DFT]]
  * [[exercises:2016_summer_school:qmmm|QMMM using GEEP]]
  * [[exercises:2016_summer_school:excited|Excited States]]
  * [[exercises:2018_uzh_cmest:phonon_calculation|Phonon calculation of bulk silicon with Phonopy]]

===Extended exercises:===
  * [[exercises:2015_cecam_tutorial:mtd1|Metadynamics]]
  * [[exercises:2015_cecam_tutorial:urea|QM/MM]]
  * [[exercises:2015_cecam_tutorial:neb|Nudged Elastic Band]]
  * [[exercises:2015_cecam_tutorial:forcefields|Classical forcefields (CHARMM)]]