This is a collection of input files, output files, and scripts, which were used to produce all the data reported in the following publication: Iurii Timrov, Piyush Agrawal, Xinyu Zhang, Selma Erat, Riping Liu, Artur Braun, Matteo Cococcioni, Matteo Calandra, Nicola Marzari, and Daniele Passerone, "Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations", arXiv:2004.04142. Calculations were performed using the custom version of the Quantum ESPRESSO (QE) distribution (version 5.1.1). The new features which were implemented in custom QE 5.1.1 will be available also in the new public version of QE (version 6.6). The following codes of Quantum ESPRESSO were used: pw.x - self-consistent-field ground-state calculation using density-functional theory (DFT) or Hubbard-corrected DFT (DFT+U and DFT+U+V); dos.x - calculation of the Density of States (DOS) projwfc.x - calculation of the Projected Density of States (PDOS) hp.x - calculation of Hubbard parameters (on-site U and inter-site V) xspectra.x - calculation of the X-ray Absorption Near Edge Structure (XANES) spectra spectra_correction.x - postprocessing calculation for plotting XANES spectra (QE 6.3) CONTENT OF FOLDERS: /LFO (LaFeO3) /HP (folder containing files for the calculation of Hubbard parameters) /Calculation_of_U, /Calculation_of_UV : - LFO.scf.in, LFO.scf.out - input/output files for pw.x - LFO.hp.in, LFO.hp.out - input/output files for hp.x - LFO.Hubbard_parameters.dat - output file with Hubbard parameters - parameters.in, parameters.out (only DFT+U+V) - input/output Hubbard parameters - run - script to run the calculations /PDOS (folder containing files for DOS and PDOS calculations) /DFT, /DFT_plus_U, /DFT_plus_UV : - LFO.scf.in, LFO.scf.out - input/output files for pw.x - LFO.dos.in, LFO.dos.out - input/output files for dos.x - LFO.projwfc.in, LFO.projwfc.out - input/output files for projwfc.x - parameters.in (only DFT+U+V) - file with Hubbard parameters - run - script to run the calculations - Small Fortran programs for summing up PDOS contributions from different atoms All other files in this repository are produced by programs dos.x and projwfc.x. /XANES (folder containing files for XANES calculations) /DFT, /DFT_plus_U, /DFT_plus_UV (*=x,y,z) : - LaFeO3.scf.in, LaFeO3.scf.out - input/output files for pw.x - LaFeO3.xspectra_dip.*.in, LaFeO3.xspectra_dip.*.out - input/output files for xspectra.x - parameters.in (only DFT+U+V) - file with Hubbard parameters - 1swfc.d - file with O(1s) atomic wavefunction - run - script to run the calculations - average_xyz.f90, average_O1_O2_O3.f90, run_pp - postprocessing programs/scripts - LaFeO3.xanes.atan_convoluted.dat - file containing the final spectrum /LFNO (LaFe0.75Ni0.25O3) /HP (folder containing files for the calculation of Hubbard parameters) /Calculation_of_U, /Calculation_of_UV : - LFNO.scf.in, LFNO.scf.out - input/output files for pw.x - LFNO.hp.in, LFNO.hp.out - input/output files for hp.x - LFNO.Hubbard_parameters.dat - output file with Hubbard parameters - parameters.in, parameters.out (only DFT+U+V) - input/output Hubbard parameters - run - script to run the calculations /PDOS (folder containing files for DOS and PDOS calculations) /DFT, /DFT_plus_U, /DFT_plus_UV : - LFNO.scf.in, LFNO.scf.out - input/output files for pw.x - LFNO.dos.in, LFNO.dos.out - input/output files for dos.x - LFNO.projwfc.in, LFNO.projwfc.out - input/output files for projwfc.x - parameters.in (only DFT+U+V) - file with Hubbard parameters - run - script to run the calculations - Small Fortran programs for summing up PDOS contributions from different atoms All other files in this repository are produced by programs dos.x and projwfc.x. /XANES (folder containing files for XANES calculations) /DFT, /DFT_plus_U, /DFT_plus_UV (*=x,y,z) : - LFNO.scf.in, LFNO.scf.out - input/output files for pw.x - LFNO.xspectra_dip.*.in, LFNO.xspectra_dip.*.out - input/output files for xspectra.x - parameters.in (only DFT+U+V) - file with Hubbard parameters - 1swfc.d - file with O(1s) atomic wavefunction - run - script to run the calculations - average_xyz.f90, average_all.f90, run_pp - postprocessing programs/scripts - LFNO.xanes.cut.atan_convoluted.dat - file containing the final spectrum /pseudopotentials (folder containing pseudopotentials) Pseudopotentials used for the HP and PDOS calculations: - Fe.pbe-spn-rrkjus_psl.0.2.1.UPF - Ni.pbe-n-rrkjus_psl.0.1.UPF - La.pbe-spfn-rrkjus_psl.1.0.0.UPF - O.pbe-n-rrkjus_psl.0.1.UPF These are the ultrasoft pseudopotentials from the PSlibrary https://dalcorso.github.io/pslibrary/ Pseudopotentials used for XANES calculations: - Fe.pbe-spn-rrkjus_psl.0.2.1.qe5.1.2.gipaw.UPF - Ni.pbe-n-rrkjus_psl.0.1.qe5.1.2.gipaw.UPF - La.pbe-spfn-rrkjus_psl.1.0.0.qe5.1.2.gipaw.UPF - O.pbe-n-rrkjus_psl.0.1.qe5.1.2.gipaw.UPF These ultrasoft pseudopotentials were generated with the GIPAW reconstruction using the "atomic" code of QE 5.1.2. /figures (folder containing figures) - Fig1.png - Figure 1 of the paper (crystal structure) - Fig2a.png, Fig2a.agr - Figure 2 (a) of the paper (PDOS of LFO) - Fig2b.png, Fig2b.agr - Figure 2 (b) of the paper (PDOS of LFNO) - Fig2c.png, Fig2c.agr - Figure 2 (c) of the paper (XANES of LFO) - Fig2d.png, Fig2d.agr - Figure 2 (d) of the paper (XANES of LFNO) /Supplemental_Material (folder containing data associated to the Supplemental Material) The meaning of various files is the same as above. In the Supplemental Material Hubbard U for La(4f) states was not included.