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View Code? Open in Web Editor NEWNotes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Home Page: https://pranabdas.github.io/espresso/
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Home Page: https://pranabdas.github.io/espresso/
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?
Dear Pranab Das,
I find your hands-on tutorial very helpful. Thank you for making it available to the public!
I'm more of a VASP user and plots with SUMO code previously, so when I use Quantum Espresso (to which SUMO is not compatible) your notebooks/scripts help me a lot!
I would like to ask if you may have a script/notebook available for projected band structure for two orbitals or two different elements in a compound.
I think they would be similar to the one you have in your website for k-resolved DOS:
notebooks/silicon-kpdos.ipynb
https://pranabdas.github.io/espresso/hands-on/kpdos
but since the 'zipdata' and 'data' (line 9-10) there were extracted from the total pdos, I wasn't quite sure how to modify the script to also project several different orbitals or different elements.
would you share your plotting script for drawing such projected bandstructure plots, please?
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!
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