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)