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Deadline approaching: Hands-on tutorial on FLEUR ... (No replies)

8 months ago
d.wortmann 8 months ago

Dear DFT enthusiasts,

We are pleased to inform you about the upcoming hands-on tutorial sponsored by CECAM and the CoE MaX (http://www.max-centre.eu):

"All electron DFT with FLEUR"

It will be held from May 08-12, 2017 at the Forschungszentrum Jülich, Germany.

Its objective is the education of the participants in the basic, advanced, and automatized use of the all-electron FLAPW DFT code FLEUR (see http://www.flapw.de for details). A range of topics will be covered, starting with an introduction to DFT, an overview on electronic structure methods, and the essential aspects of the FLAPW method. The tutorial continues by providing insights into and practical calculation know-how for a set of materials properties with a focus on complex magnetism. An understanding of different types of exchange-correlation functionals will be established and approaches beyond DFT discussed. To make use of self-consistent DFT calculations within model Hamiltonians, the interface to the Wannier90 code will be introduced.

special focus will also be put on the usage of FLEUR for materials screening. For this the participant will learn the concepts and practical aspects of the AiiDA framework and how to automatize FLEUR calculations with it.

The tutorial will feature focused lectures in the morning accompanied by practical hands-on sessions in the afternoon. It is aimed at graduate students and researchers from academia and industry.

For details regarding the registration see https://www.cecam.org/workshop-1421.html

Best regards,

Daniel Wortmann, Gregor Michalicek, and Stefan Blügel

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Ab initio (from electronic structure) calculation of complex processes in materials