https://www.cp2k.org/ 2026-04-03T18:26:58+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/events:2018_summer_school:converging_cutoff?rev=1598004913&do=diff Converging the cutoff for a more difficult problem Input files [here] This exercise is similar to the previous one, but uses a setup and system more typical of CP2K usage. We will use a system of 32 H2O water molecules within a periodic box. Here is the input template: text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/events:2018_summer_school:index?rev=1598004913&do=diff CP2K Summer School 2018 Material from the CP2K Summer School held at the Hartree Centre, STFC Daresbury, 19th-22nd June 2018 is listed below. Group photo (click for full-size): Agenda & Slides Tues 19th June * 12.00-13.30: Arrival & Registration * 13.30-15.00: Introduction to CP2K, Setting up computer accounts - Iain Bethune text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/events:2018_summer_school:scf_setup?rev=1598004913&do=diff Sensible SCF setups <http://www.cp2k.org> SCF The Kohn-Sham equations are non-linear. The potential changes as we optimise the Molecular Orbitals. In this exercise we will explore a few of the options available to get a fast and robust optimisation for most systems.