pranabdas/espresso

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Density Functional Theory using Quantum Espresso

This repository contains the various input files and jupyter notebooks (for post processing and plotting) of the project. Please follow the tutorial at https://pranabdas.github.io/espresso/

Quantum ESPRESSO Installer

Pre-built binaries of Quantum ESPRESSO are included in the repository releases for easy installation. Currently, only Linux .deb packages are provided. Note that these packages are not well tested. If you find problems, you may open issues. Please refer to the release notes for more details on how to install.

espresso's Issues

Bug in PDOS Calculation

Dear Pranab,
When extracting the p-dos value in your python code (here - https://pranabdas.github.io/espresso/hands-on/pdos/), you are taking only the px-contribution, however, in the plot you are writing it to be the contribution from p orbital. I think it should be the summation of all the p orbtials. Hence, you should take the local contribution that is the column index 1 in your code.

def data_loader(fname):
    import numpy as np

    data = np.loadtxt(fname)
    energy = data[:, 0]
    pdos = data[:, 2]

    return energy, pdos

The above function is only extracting the first p-dos. In case of s-orbital it is OK, as pdos and ldos are same . However, in case of p-orbital, we should show the total contribution from all p-orbtials. Show the function should be

def data_loader(fname):
    import numpy as np

    data = np.loadtxt(fname)
    energy = data[:, 0]
    pdos = data[:, 1]

    return energy, pdos

Am I right?

questions about the dielectric constant of silicon.

Hello, I am a student from TsingHua University, Taiwan, recently I am using Quantum Espresso to simulate the dielectric constant of materials, I saw that you have shared the simulation results of silicon, but I will provide you with the code for silicon simulation, but it is not the same as the result of the dielectric constant graphs, I will change the kpoint in the nscf to 6 6 6 6 0 0 0 in order to comply with your results, I would like to ask what may be the cause of this? I would like to ask what could be the cause of this.
Thank you for your help!