YaqiongSu/d-band-center-calculations

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2
Language
Python
License
MIT License
Created over 5 years ago
Updated over 3 years ago

YaqiongSu/d-band-center-calculations

YaqiongSu

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to calculate d-band center after running split_dos script on DOSCAR based on a VASP calculation

transformation-between-direct-and-cartesian-coordinate-VASP

Convert a POSCAR file from direct to cartesian coordinates for VASP

plane-averaged-charge-density-difference

plane-averaged charge density difference along z-axis

d-band-center

to obtain d-band center from VASP calculation

thermodynamic-analysis

thermodynamic analysis and partition function calculation

uniform-direct-coordinate-for-POSCAR-VASP

In some cases, the direct coordinate is not between 0 and 1. This script is used to correct the direct coordinate between 0 and 1. Besides, it can also be used to divide the large supercell (crystal file) into the smaller cell or primitive cell.