A script depending on VASP output for calculating Fermi-Softness.

Related tags

Deep Learningvaspsolid-state-chemistrysolid-surface
Overview

Fermi softness calculation for Vienna Ab initio Simulation Package (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)
  • 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 depending on Vienna Ab initio Simulation Package (VASP) output for calculating Fermi softness.

Dependency

Download script

Click to get script

Download tutorials

Click to get tutorials

Reference

What is Fermi-Softness

image

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