events:2018_summer_school:index
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CP2K Summer School 2018
Material from the CP2K Summer School held at the Hartree Centre, STFC Daresbury, 19th-22nd June 2018 is listed below.
Agenda & Slides
Tues 19th June
- 12.00-13.30: Arrival & Registration
- 13.30-15.00: Introduction to CP2K, Setting up computer accounts - Iain Bethune
- 15.00-15.30: Coffee Break
- 15.30-17.00: Running CP2K calculations, Intro to Exercises - Iain Bethune
Wed 20th June
- 10.30-11.00: Coffee Break
- 11.00-12.00: SCF Methods - Diagonalisation & Orbital Transformation:slides, detailed notes - Matt Watkins
- 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: Moving atoms - AIMD, geometry optimisation - Iain Bethune
Thu 21st June
- 9.00-10.30: Hybrid Functionals and ADMM - Sanliang Ling
- 10.30-11.00: Coffee Break
- 11.00-12.00: Parallel Performance - Iain Bethune
- 12.00-13.00: Lunch Break
- 13.00-15.00: Building CP2K (optional) - Iain Bethune
- 15.00-15.30: Coffee Break
- 15.30-17.00: Exercises
Fri 22nd June
- 9.00-10.30: Advanced Topics
- 10.30-11.00: Coffee Break
- 11.00-12.00: Exercises
- 12.00: Lunch and depart
Exercises
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:
Intermediate exercises:
Extended exercises:
events/2018_summer_school/index.1529358238.txt.gz · Last modified: 2020/08/21 10:14 (external edit)