Input and output files, scripts, used to produce data in: Is there a polaron signature in angle-resolved photoemission of CsPbBr3? Maryam Sajedi, Maxim Krivenkov, Dmitry Marchenko, Jaime Sánchez-Barriga, Anoop K. Chandran, Andrei Varykhalov, Emile D. L. Rienks, Irene Aguilera, Stefan Blügel, Oliver Rader Submitted on 28 Mar 2022 on arXiv Calculations are performed using DFT code FLEUR (https://www.flapw.de/MaX-6.0/) and GW code SPEX (https://spex.readthedocs.io/en/master/) Codes needed to reproduce the data: 1) cif2inp_ase.py [https://github.com/JuDFTteam/masci-tools/blob/develop/masci_tools/io/cif2inp_ase.py] (to convert cif file to input for inpgen ) 2) inpgen (to generate the input files for the FLEUR code from inp files) 3) fleur_MPI (to calculate the DFT results) 4) spex (to calculate the GW bandstructure) 5) spex.extr (to extract the data from the SPEX output) VERSIONS: 1) CsPbBr3ortho-3x3x3-1500bands-defaultLOs-IBZ FLEUR = "Max-R3" fleurInputVersion ="0.31" SPEX = "05.09" (Jun 2, 2021) Wannier90=3.1.0 2) CsPbBr3cubic-4x4x4-300bands-defaultLOs-IBZ FLEUR = "Max-R4" fleurInputVersion ="0.33" SPEX = "05.10" (Sep 6, 2021) Wannier90=3.1.0 CONTENT OF THE ARCHIVE: | CCsPbBr3ortho-3x3x3-1500bands-defaultLOs-IBZ - Folder containing the CsPbBr3 Orthorhombic calculation | | | inp.xml - Input file for the FLEUR code | cdn.hdf, basis.hdf, | sym.out, FleurInputSchema.xsd - Output files from the FLEUR code | ecore - Binary files produced by Fleur for SPEX input | spex.inp - Input file for the SPEX code | spex.out, spex.inp | spex.mb spex.out spex.sigc spex.sigx - Output file from the SPEX code | bands0, bands1 - DFT and GW bandstructure files from ... | | ...spex run(note KPATH is specified in the spex.inp file) | | CsPbBr3cubic-4x4x4-300bands-defaultLOs-IBZ - Folder containing the CsPbBr3 Cubic calculation | | | inp_Cs1Pb1Br3 - Input file for the inpgen code | inp.xml, kpts.xml, sym.xml - Input file for the FLEUR code | cdn.hdf, basis.hdf, pot.hdf | ecore - Binary files produced by Fleur for SPEX input | sym.out, FleurInputSchema.xsd, out, out.xml, struct.xsf - Output files from the FLEUR code | spex.inp - Input file for the SPEX code | spex.out, spex.inp | spex.mb spex.out spex.sigc spex.sigx - Output file from the SPEX code | wannier.chk wannier.win wannier.wout - Wannier interpolation helper files, outputs by SPEX code | spex.kolap - Overlap matrix for Wannier construction with Wannier90 | bands0, bands1 - DFT and GW bandstructure files from ... | | | ...spex run(note KPATH is specified in the spex.inp file) | | bands_GMXG - Results of the calculation for bandstructure along the ... | | | ... Gamma-M-X-Gamma direction | | bands_GMXR - Results of the calculation for bandstructure along the ... | | | ... Gamma-M-X-R direction | | bands_GMXG_high_res - Results of the calculation for bandstructure along the ... | | | ... Gamma-M-X-R direction with more points along the path NOTE: For full details of files and their contents please refer to the official SPEX documentation(https://spex.readthedocs.io/en/master/general_information.html)