I'm looking for datasets for machine learning on materials. I found out that many researchers have calculated some features themselves using DFT. I want to know how to calculate the vacuum potential using DFT.
Have a look at https://www.youtube.com/watch?v=Z8TEpaW7RNc and https://www.youtube.com/watch?v=Tb5iB_3dgmk
http://www.iiserpune.ac.in/~smr2626/hands_on/week1/jun30/simple_calcs_qe_mastani.pdf
Dear Hannah Jeniffer
These links might be useful, have a look:
1. https://www.researchgate.net/post/How_to_calculate_work_function_of_a_semiconductor_slab_with_Quantum_Espresso_or_other_plane_wave_code
2. https://lists.quantum-espresso.org/pipermail/users/2017-April/038051.html
3. https://www.youtube.com/watch?v=QzmX5P_lNXY
Kind Regards
Qamar Ul Islam
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