3rd Daresbury Questaal School

Monday 13 May 2019 The purpose of today’s session will be to introduce the full-potential LMTO code in Questaal and to practice using it for simple and not-so-simple calculations. First the ctrl…

Codes and Utilities

Classical MD Coldes Empirical TB MD Codes Ab-initio Codes …

Molecular Statics in Se

This tutorial demonstrates molecular statics mode in lmf : relaxation of site positions to their equilibrium point where energy is minimum and forces vanish. Elemental Se is taken as a represent…

lmf – Questaal’s Full Potential LMTO Code

The Questaal Suite

A collection of electronic structure codes based mainly on the LMTO method The package contains four semi autonomous parts with various submodules. Two of them are all-electron DFT implementations:…