Fermi-Softness

Update

• 1.2.0: Big update:
  1. Can be installed by pip.
  2. New input file.
  3. Support QE and CP2K. (experiment)

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

Fermi-Softness-for-VASP

Update

• 1.1.3: Bug fixed. Fixed the bug of ISPIN error.

Fermi-Softness-for-VASP

Update

• 1.1.2: Bug fixed. Fixed the bug of intermidiate files path.

Fermi-Softness-for-VASP

Update

• 1.1.1: Bug fixed. Fixed the bug of ISPIN error.

Fermi-Softness-for-VASP

Update

• 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)

Introduction

A script depending on VASP output for calculating Fermi-Softness, written by a senior undergraduate.

Dependency

• Anaconda3: Installation
• ASE: Installation
• vaspkit: Installation
• Bader: Installation

Reference

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

Fermi-Softness-for-VASP

Update:

• 1.0.1: Bug fixed. Change intergral to sum with weight.

Introduction: A script dealing with VASP result for calculating fermi-softness

Dependency: Anaconda3, vaspkit and ASE is necessary!

For following option:

intermediate_file_options=True

1. Calculation with ISPIN=2 wavefunctions will become faster.
2. Calculation again will become faster.
3. But need more disk space.