AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
workflow band-structure density-functional-theory magnetism aiida ab-initio high-throughput electronic-structure plane-wave kohn-sham all-electron forschungszentrum-juelich spintronics condensed-matter-physics full-potential computational-materials-science judft
-
Updated
Dec 12, 2024 - Python