Fermi softness calculation for Vienna Ab initio Simulation Package (VASP)
- 1.1.0: Big update:
- Rewrote the code.
- Use Bader atomic division instead of W-S division.
- No longer supported W-S division.
- Changed the output format of FSCAR.
- Support Fermi-Softness calculation of insulators and semiconductors. (experiment)
- 1.0.1: Bug fixed. Change intergral to sum with weight.
In 2016, Huang and Zhuang proposed the theory and applications of a concept dubbed “Fermi softness”, which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Herein, we provide a script depending on Vienna Ab initio Simulation Package (VASP) output for calculating Fermi softness.