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

Last update: Nov 08, 2022

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

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

Download script

Click to get script

Download tutorials

Click to get tutorials

Reference

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

What is Fermi-Softness

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Releases(1.2.0)

1.2.0(Feb 17, 2022)
Update

1.2.0: Big update:

Can be installed by pip.

New input file.

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
Source code(tar.gz)
Source code(zip)
FermiSoftness-1.2.0.tar.gz(8.41 KB)
tutorial-cp2k.pdf(635.93 KB)
tutorial-qe.pdf(635.13 KB)
tutorial-vasp.pdf(625.37 KB)
1.1.3(Feb 13, 2022)
Update

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

Source code(tar.gz)
Source code(zip)
runfs.py(14.71 KB)
1.1.2(Oct 13, 2021)
Update

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

Source code(tar.gz)
Source code(zip)
runfs.py(14.57 KB)
1.1.1(Oct 6, 2021)
Update

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

Source code(tar.gz)
Source code(zip)
runfs.py(14.50 KB)
1.1.0(Aug 31, 2021)
Update

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)

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

Source code(tar.gz)
Source code(zip)
How-to-calculate-Fermi-Softness.pdf(646.48 KB)
runfs.py(14.50 KB)
1.0.1(Aug 30, 2021)
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

Calculation with ISPIN=2 wavefunctions will become faster.

Calculation again will become faster.

But need more disk space.

Source code(tar.gz)
Source code(zip)
runfs.py(32.46 KB)

Owner

qslin

A casual programmer, who aims to have fun.

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

Related tags

Overview

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP)

Update

Introduction

Dependency

Download script

Download tutorials

Reference

What is Fermi-Softness

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