Fermi softness calculation

Warning: In current version, FSCAR is wrong, that the Bader division was according to the local Fermi softness. The strict method, the Bader division should be according to the total charge density. Therefore, the correct method should be to calculate a total charge density (core + valance), assuming it is called chgsum.cube, and then use bader LFS.cube -ref chgsum.cube.

Update

• 1.2.0: Big update:
  1. Can be installed by pip.
  2. New input file.
  3. Support QE and CP2K. (experiment)
• 1.1.3: Bug fixed. Fixed the bug of ISPIN error.
• 1.1.2: Bug fixed. Fixed the bug of intermidiate files path.
• 1.1.1: Bug fixed. Fixed the bug of ISPIN error.
• 1.1.0: Big update:
  1. Rewrote the code.
  2. Use Bader atomic division instead of W-S division.
  3. No longer supported W-S division.
  4. Changed the output format of FSCAR.
  5. Support Fermi-Softness calculation of insulators and semiconductors. (experiment)
• 1.0.1: Bug fixed. Change intergral to sum with weight.

Introduction

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 for calculating Fermi softness.

Dependency

• Anaconda3 (Python >= 3.8.5): Installation
• ASE: Installation
• vaspkit (for VASP Users): Installation
• Bader: Installation

Installation

You can install FermiSoftness by pip:

pip install FermiSoftness

or use git to download source code:

git clone https://github.com/Linqiaosong/Fermi-Softness-for-VASP.git
cd Fermi-Softness-for-VASP
pip install -e .

Download tutorials

Tutorial for VASP

Tutorial for QE

Tutorial for CP2K

Reference

• B. Huang, L. Xiao, J. Lu, L. Zhuang, Angew. Chem. Int. Ed. 2016, 55, 6239–6243

What is Fermi-Softness