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Interplay between polarization, strain and defect-pairs in Fe-doped  SrMnO3-δ
C. Ricca and   U. Aschauer
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The data in the paper can be reproduced executing (sequentially) the jupyter notebook available in this folder (paper_SMO_FeMn-VO.ipynb) 

The jupyter notebook should explain the directory structure sufficiently and allow the reader to follow the post-processing.
The tables and pictures in the jupyter notebook file, written in python 2, report the same numbering of the tables/figures one can find in the paper. 

ABBREVIATIONS:
"SMO" refers to SrMnO3
"AFM" anti-ferromagnetic
"FM" ferromagnetic
"OP" stands for out-of-plane
"IP" stands for in-plane
"cluster" indicates one of the 12 different defect pair configurations
"SCSD" stands for self-consistent site-dependent

FOLDERS CONTENT:
./bulk contains the data for the calculation of bulk SMO structures in both the AFM and FM phases
./U_SCSD contains the data for the self-consistent site-dependent calculations for all the inequivalent defect pairs in the bulk AFM (q_1 folder) or FM (q_q_FM folder) structures
./prepolarized_structure contains the data for the calculation of the 12 defect pair configurations (cluster_* folders)  for the strain values (-6,%,-4%,-2%,0%,1%,2%,4%,6%)) taken into account (strain_* folders)
./O2 contains the data relative to the O2 molecule used to compute the defect formation energies
./cplap contains the results of the phase diagram determination 
./MnO contains the data for the MnO calculation
./Mn2O3 contains the data for the Mn2O3 calculation
./Mn_metal contains the data for the Mn metal calculation
./Sr contains the data for the Sr metal calculation
./Fe_metal contains the data for the Fe metal calculation
./La_metal contains the data for the La metal calculation
./MnO2 contains the data for the MnO2 calculation
./Mn3O4 contains the data for the Mn3O4 calculation
./Fe3O4 contains the data for the Fe3O4 calculation
./Fe2O3 contains the data for the Fe2O3 calculation
./FeO contains the data for the FeO calculation
./SrO contains the data for the SrO calculation
./LFO contains the data for the calculation of the U value of LaFeO3 in the G-AFM order as well as a calculation of LaFeO3 made using a U value corresponding to the average of the U values of Fe atoms in the defective SMO structures.
./cell_size_effect contains the data for the calculation of defect pairs for cells with 80, 135, and 320 atoms
./double_FeVO contains the data for the calculations of a 160-atom SMO cell containing two parallel or antiparallel defect pairs
./poscar_files is the folder in which the POSCAR file used to compute the polarization will be created when executing the Jupyter notebook
./parsing_output contains the python scripts used for the post-processing of the data

SCRIPTS:
- site_pot.sh: bash script used to compute the spherically averaged electrostatic potentials necessary for the potential alignmenti. Usage:
               /path/site_pot_pp.sh tmp.pp  (where tmp.pp file is the file of the FFT grid containing the electrostatic potential of a system obtained 
               through a pp.x calculation in which plot_num=10. Due to the large size of these tmp.pp files, they have not been included, but they can 
               easily reproduced by running one scf calculation on the optimzed structure with pw.x, followed by the pp.x run). The output is the "file.dat               " file and it is used in the jupyter notebook to derive the potential alignment according to the Lany-Zunger scheme. When necessary this fil               e has been created as saved in the appropriate folder. 
               WARNING: Line 18 needs to be uptated before use for each structure, by substituting XX with the exact number of lines appearing in the tmp.p               p file prior the atomic positions.