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). It simplifies the process of interpreting complex data, remaining accessibly simple to adjust the code for your needs.

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 and BS plotting

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

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Prerequisites

• qeschema

  pip install qeschema

Usage

Define you data document using:

import qe_BS_DOS
calc = qe_BS_DOS.VASP_analyse_spinpolarized_3D('./', 'Fe')

Now you can access basic plots and properties

calc.get_qe_kpathBS()
calc.plot_FullDOS()
calc.plot_BS()

Contact

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

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