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AdityaRoy-1996 / Projected-Bands-in-Quantum-Espresso

Projected Electronic Bands in Quantum Espresso
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QE-bands failed #3

Open IsmaelDiouFY opened 1 year ago

IsmaelDiouFY commented 1 year ago

Hello, I used quantum-espresso to plot bands and DOS seperate for the first, and to together the second I tried to plot bands but i got errors (see bands.rar) with qe-6.5 and qe-6.7. Can you help me please to resolve this problems.

Best regards! QE-error see the link of Dropbox for the inputs datas: https://www.dropbox.com/t/GHp0PughqjXyg2N4

AdityaRoy-1996 commented 1 year ago

Hello, I used quantum-espresso to plot bands and DOS seperate for the first, and to together the second I tried to plot bands but i got errors (see bands.rar) with qe-6.5 and qe-6.7. Can you help me please to resolve this problems.

Best regards! QE-error see the link of Dropbox for the inputs datas: https://www.dropbox.com/t/GHp0PughqjXyg2N4

Gamma point was coming between your point line # 5th and 6th so an extra high symmetry label code was not able to match with your given labels. For polarized calculation, I will provide you with my updated code (will update in github as well), here you can comparatlive plot orbital and atom resolved datas (s-p-d resolved and Mn-Si resolved). s-p-d resolved and total band structure plots are provided in the Figures folder, that are just preliminary runs with encut 5 Ry. Please increase the cutoff to the accuracy you need and run the same three files in the sequence,

  1. band_projection_QE.sh
  2. band_QE_Total.py
  3. band_projection_QE.py

I hope you won't get any further errors, Please find attached. bands.zip