All-electron DFT using the FLEUR code

Within the zoo of different density functional theory methods frequently employed, the full-potential linearized augmented planewave (FLAPW) method is commonly considered as the approach able to provide the most precise results. Among the flagship codes developed within the MaX centre of excellence, the open-source code FLEUR code, implementing this method, can provide reference results and can be utilized to study details of the electronic, magnetic, and atomistic structure of complex materials. The code is able to treat bulk and film systems with all elements of the periodic table. Recently, major advances in the scalability, performance and applicability of the code have been achieved and made available in the MaX releases of the code. The webinar will focus on the basic features and fundamentals of the FLEUR code. We will include an overview of the different types of simulations possible with the code, including its interfaces to other methods. The use of FLEUR on modern HPC systems including Tier-0 PRACE systems will also be covered in our presentation. Additionally, we aim at providing hints and instructions useful for deploying FLEUR on different systems, to overcome typical challenges and to identify the requirements for the usage of the code. Finally, we will point at possible further sources of information, documentation and support processes and outline our future plans.