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 file structure and general usage of the code will be presented before introducing the automatic ctrl generation tool blm which is a popular way to start calculations. The relaxation of the internal coordinates of Se will be used as a demonstration calculation before plotting the bands in SrTiO$_3$ and ErAs.

The tutorials presented here are shortened, simplified versions of more detailed tutorias that can be found in the main documentation section of the website.

Lectures

• LMTO introduction lecture presented by the code architect, Mark van Schilfgaarde
• (coming soon) Theoretical Physics at The Diamond Light Source, invited talk by Laurent Chapon

Tutorials

1. The first system describes step by step how to run an LDA calculation of GaN
2. The second system practice calculation demonstrating relaxing the internal positions in Se
3. The third system plotting bands for STO
4. The fourth system looks at f-electrons in ErAs

Thursday 16 May 2019

Tutorials

• QSGW + DMFT, by Swagata Acharya and Francois Jamet, King’s College of London