Cs2NaInCl6 Cr Theoretical Calculations

Quantum ESPRESSO scripts for: Sel-consistend field (SCF) calculation (scf_cs2naincl6) Band structure calculation (nscf_cs2naincl6) based on SCF Bands preliminary post-processing (bands_cs2naincl6) Non-SCF calculation (nscf_dos_cs2naincl6) Density of States (DOS) calculation based on the NSCF (dos_cs2naincl6) Projected DOS calculation based on NSCF (pdos_cs2naincl6) Quantum ESPRESSO main output files, including calculated bands, density of states and projected density of states. Corrected bands, post-processed in Python, exported to CSV in a Origin-friendly format. Scripts used on CI TASK Tryton Plus supercomputer for queueing and executing Quantum ESPRESSO input scripts. Related publication: Understanding the Limitations of Chloride Double Perovskites as Hosts for Stable Cr3+ Luminescence. Kuan-Yi Lee, Hsiu-Kai Yang, Tadeusz Leśniewski, Mikołaj Kamiński, Natalia Majewska, Jakub Gnyp, Wei-Lun Su, Yi-Ting Tsai, Sebastian Mahlik, and Mu-Huai Fang. Inorganic Chemistry 2025 64 (29), 15184-15192. DOI: 10.1021/acs.inorgchem.5c02293 Funding: Double nature of halide double perovskites. OPUS 27, no. UMO-2024/53/B/ST3/01656, financed by the National Science Centre Poland.