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.
This is an example of how you may give instructions on setting up your project locally. To get a local copy up and running follow these simple example steps.
- qeschema
pip install qeschema
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()
Egor Agapov - agapov.em@phystech.edu Project Link: https://github.com/EgorcaA/qe_helper