====== CP2K Summer School 2018 ======
Material from the CP2K Summer School held at the [[https://www.hartree.stfc.ac.uk/Pages/home.aspx|Hartree Centre]], STFC Daresbury, 19th-22nd June 2018 is listed below.

Group photo (click for full-size): {{events:2018_summer_school:group.jpg?300}}

===== Agenda & Slides =====

 Tues 19th June
  * 12.00-13.30: Arrival & Registration
  * 13.30-15.00: Introduction to CP2K, Setting up computer accounts - Iain Bethune
    * {{events:2018_summer_school:cp2k_intro.pdf|Introduction and Overview of CP2K}}
    * {{events:2018_summer_school:cp2k_accounts.pdf|Setting up computer accounts}}
  * 15.00-15.30: Coffee Break
  * 15.30-17.00: Running CP2K calculations, Intro to Exercises - Iain Bethune
    * {{events:2018_summer_school:running_cp2k_calculations.pdf|Running CP2K Calculations}}
    * {{events:2018_summer_school:cp2k_exercises.pdf|Introduction to Exercises}}


 Wed 20th June
  * 9.00-10.30: Gaussian and (Augmented) Plane Waves Method - Matt Watkins
    * [[https://mattatlincoln.github.io/talks/cp2k_summerschool_2016/#/|Slides]]
    * [[events:2016_summer_school:GPW|Notes]]
  * 10.30-11.00: Coffee Break
  * 11.00-12.00: SCF Methods - Diagonalisation & Orbital Transformation - Matt Watkins
    * [[https://mattatlincoln.github.io/talks/cp2k_summerschool_2018/index.html#/|Slides]]
    * {{events:2016_summer_school:20160824_SCF.pdf|Detailed notes}}
  * 12.00-13.00: Lunch Break
  * 13.00-15.00: Lightning talks and poster session
  * 15.00-15.30: Coffee Break
  * 15.30-17.00: {{events:2018_summer_school:cp2k_moving_atoms.pdf|Moving atoms - AIMD, geometry optimisation}} - Iain Bethune

Thu 21st June
  * 9.00-10.30: {{events:2018_summer_school:cp2k-uk-stfc-june-2018-sanliang-ling.pdf|Hybrid Functionals/ADMM & Dispersion Corrections}} - Sanliang Ling
  * 10.30-11.00: Coffee Break
  * 11.00-12.00: Parallel Performance
    * {{events:2018_summer_school:cp2k_parallel.pdf|Parallel Performance}} - Iain Bethune
    * {{events:2018_summer_school:archer-prace-hpce.pdf|ARCHER, PRACE & HPC Europa}} - Arno Proeme
  * 12.00-13.00: Lunch Break
  * 13.00-15.00: {{events:2018_summer_school:building_cp2k.pdf|Building CP2K}} (optional) - Iain Bethune 
  * 15.00-15.30: Coffee Break
  * 15.30-17.00: {{events:2018_summer_school:cp2k-workshop-benoit.pdf|Vibrational Analysis}} - David Benoit

  * 19.30: Dinner at [[https://www.chefandbrewer.com/pubs/cheshire/ring-o-bells/|Ring O' Bells]], Daresbury Village ({{ringobellsmenu.pdf|Menu}}, [[https://goo.gl/forms/kmvQRKOuZLHRosPj2|Selection form]]), {{direct_route.pdf|Direct Route}}, {{scenic_route.pdf|Scenic Route}}

Fri 22nd June
  * 9.00-10.30: Exercises
  * 10.30-11.00: Coffee Break
  * 11.00-12.00: Exercises
  * 12.00: Lunch and depart

===== Exercises =====

  * {{events:2016_summer_school:archerQuickReference.pdf|ARCHER Quick Reference Sheet}}
  * {{events:2018_summer_school:archer.pdf|Instructions for running Parallel Jobs on ARCHER}}

Some of the exercises below have instructions on how to run on other machines - please ignore them and follow the instructions for running on ARCHER, 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]]

===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)]]