Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW method

10.26165/JUELICH-DATA/WBIQAEBeida, WejdanWejdanBeida0009-0009-3909-8619PGI-1Gustav BihlmayerGustavBihlmayer0000-0002-6615-1122PGI-1Christoph FriedrichChristophFriedrich0000-0002-3315-7536PGI-1Gregor MichalicekGregorMichalicek0000-0003-4719-188XPGI-1Daniel WortmannDanielWortmann0000-0002-2248-1904PGI-1Stefan BlügelStefanBlügel0000-0001-9987-4733PGI-1Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW methodJülich DATA2026PhysicsNon-local, cRPA, HubbardBeida, WejdanPGI-12026-03-032026-04-012511.080022348680545621930029496019620024620024620023744022620024555241555241555241555241555241402519248801354324226406440615512306253521611438681009147368079093639150802034362079836871389954993579893448331384677842988685392563493492821672846603890856392560793492351597078363439632695168591508022343623728120516572501231178424336141529685817463867261050108291110992application/x-hdfapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/xmltext/plainapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-stream1.0CC0 WaiverThis shared data contains the data generated and analyzed for the results presented in the manuscript. The data are organized according to the structure of the Results section of the paper. The repository is divided into four subdirectories, where each subdirectory corresponds to one section of the Results part of the manuscript. All data relevant to a specific section are collected in the respective directory. For each studied system, we provide the out.xml files from the FLEUR calculations. In addition, we provide the numerical data used to generate the electronic structure figures presented in the manuscript. This includes the density of states (DOS) data and the band structure data points exactly as plotted in the paper. These data enable direct reproduction of the published figures. Furthermore, we include the output files from the SPEX code that were used to compute the cRPA interaction parameters and the GW results.