This archive contains the data from the publication "Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO3" by Maximilian E. Merkel and Claude Ederer, currently published on the arxiv under https://doi.org/10.48550/arXiv.2310.16541 and under review at Physical Review Research.

Notebooks

The archive contains all jupyter notebooks that were used to create the plots and tables in the publication:

• Fig. 2 with 4fullrelax_P21n_exp_UscanJ1_AAFM/plot_scan_data.ipynb
• Fig. 3 (a-b) with comparison_bands.ipynb
• Tab. 1, 2, and 3 with analyze_crpa_results.ipynb

Some notebooks use utility functions from the TRIQS library, currently available under https://github.com/TRIQS/triqs. The file CFO_modes_cells.csv contains the manually extracted breathing mode amplitude (from ISODISTORT with the findsym.cif file based on the CONTCAR file) and whether the calculation is insulating (based on the partial occupations in the EIGENVAL file) for Fig. 2.

Workflow

The results are in folders that follow the naming convention step_symmetry_POSCAR_UJ_optional. The versions of the code used are VASP 6.3.0 and Wannier90 3.1.

step can be

• 0scf: self-consistent-field (scf) calculation
• 1bands: non-scf (nscf) calculation along path in k space
• 2wannier: wannierization with the otherwise same setup as the corresponding 0scf calculation
• 3relax: internal relaxation
• 4fullrelax: internal and unit cell relaxation
• 5ed: one exact diagonalization based on corresponding 0scf calculation
• 6crpa: cRPA calculation based on 5ed. Note that the soft links to WAVECAR and CHGCAR refer to 0scf, after executing 5ed, 0scf contains the results of 5ed.

symmetry is either Pbnm or P21n.

POSCAR is either labeled

• exp: using the POSCARs based on Woodward 2000 in the root directory of the archive
• opt: the optimized POSCAR from a 3relax or 4fullrelax step

UJ indicates the used U and J for the calculation, which for U4J1 is followed by an indication of the magnetic order.

For 2wannier and 6crpa, _pdd labels localized Wannier functions and _dd (or nothing) frontier Wannier functions.

Each folder contains an input folder, where all the input files and the run script are stored. The links resolve properly when copying them to the output folder, i.e., input/...

POTCARs

For rerunning the calculations, please insert a POTCAR file composed of the following files from VASP into respective input folder:

• PAW_PBE Ca_sv 06Sep2000 (VRHFIN =Ca: 3s3p4s)
• PAW_PBE Fe_sv 23Jul2007 (VRHFIN =Fe: d7 s1)
• PAW_PBE O 08Apr2002 (VRHFIN =O: s2p4)