Automatic construction of wannier functions for any 3D transition metal based system with or without SOC
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