Automatic construction of wannier functions for any 3D transition metal based system with or without SOC
Written by Ilias Samathrakis and Zeying Zhang
The algorithm is summarized briefly in J. Phys. Chem. Lett. 2018, 9, 21, 6224–6231 https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02800
INTRODUCTION
We present an open-source code, written in Python, that is used to construct wannier functions for any 3D transition metal based system with or without SOC automatically.
REQUIREMENTS
The code is only tested on Linux systems and requires Python3 and the library 'pymatgen'
Download from: https://www.python.org/downloads/ and https://pymatgen.org/
The code requires the following external software:
- VASP -> tested in version 5.2.12
- wannier90 -> tested in version 2.0.0
Download from: http://www.wannier.org/download/
DESCRIPTION OF FILES
In source:
- vasp_input_hte_cif.py -> source code
- input_parameters.py -> input of source code
- autoconstruction.py -> constructs wannier90 input file
- compareband.py -> compares band structures obtained from DFT and WFs
- highsymk.py -> generates high symmetric kpaths for the KPOINTS file
- plotband.py -> plots the band structure obtained from VASP
In main:
- Notes.pdf -> Detailed explanation
HOW TO USE
- Paste the files within the source directory you want to perform the calculation.
- POSCAR file suitable for VASP calculation should be included in the directory.
- Modify the file 'input_parameters.py' based on your system
- Modify the lines 344-362 of the file 'vasp_input_hte_cif.py' based on your operating system
For detailed explanation read Notes.pdf
OUTPUT
Run the code using the command python vasp_input_hte_cif.py
After executing the code, the files needed for the complete calculation and the submission script are generated.
Inspect and submit!