About The Project

This tool is designed to help you analyze and visualize the results obtained from Quantum Espresso simulations (Band structure, density of states DOS, pDOS) and Wannier projection using wannier90. It simplifies the process of interpreting complex data, remaining accessibly simple to adjust the code for your needs.

The package can proceed both 2D and 3D ferromagnetic(FM) and paramagnetic(PM) cases.

Features:

• Visualization: Generate clear and informative visualizations to better understand your simulation results.
• Ready-to-use visualization methods: Simple and intuitive interface for efficient workflow.
• Wannier90 hamiltonian loading for BS interpolation and plotting

There are only 2 files to examine!!! and the idea is to modify them for your personal needs fast. Use examples to get started.

(back to top)

Prerequisites

• qeschema

  pip install qeschema

• numpy, pickle, matplotlib, plotly, tqdm

Usage

Define you data document using:

from qeview.qe_analyse_FM import qe_analyse_FM
import qeview.wannier_loader as wnldr 

calc = qe_analyse_FM('./', 'FeCl2')

Now you can access basic plots and properties

calc.get_qe_kpathBS()

calc.plot_FullDOS(efrom=-10, eto=10)
calc.plot_pDOS('1', efrom=-10, eto=10, yfrom=-10)
calc.plot_BS(efrom=-5, eto=5)

and also plot 2D fermi surfaces

and 3D fermi surfaces

Contact

Egor Agapov - agapov.em@phystech.edu Project Link: /~https://github.com/EgorcaA/qe_helper

(back to top)