NSCCS / ARCHER CP2K UK Workshop 2014

Dates: 27/28 August 2014

Location: Imperial College, London

Lecture Slides

Unless otherwise indicated all material is Copyright © EPCC, The University of Edinburgh, and is only made available for private study.

  1. Introductory Slides (Iain Bethune)
  2. Overview of KS-DFT, Introduction to CP2K & GPW/GAPW (Marcella Iannuzzi)
  3. Setting up a CP2K Calculation (Iain Bethune)
  4. ab initio Molecular Dynamics with CP2K (Marcella Iannuzzi)
  5. QMMM and NEB calculations (Marcella Iannuzzi)
  6. Hybrid Functionals, ADMM & Basis Set Optimisation (Sanliang Ling)
  7. Application of CP2K to Ice Problems (Ben Slater)
  8. 'Real' World Problems (Matt Watkins)
  9. Running CP2K in Parallel on ARCHER (Iain Bethune)

Exercise Material

Unless otherwise indicated all material is Copyright © EPCC, The University of Edinburgh, and is only made available for private study.

Descriptions

  1. Guide to running CP2K on ARCHER
  2. Instructions for CP2K Hands-on Sessions

Supporting Material

  1. marcella_mtd1.tar.gz
  2. marcella_nmr.tar.gz
  3. marcella_xray.tar.gz
  4. Flo_Normal_modes.tar.gz
  5. kuo_FIST_and_QMMM.tar.gz
  6. bussi_thermostats.tgz