Conceptual questions

[laitvo]

Thank you for these instructive examples!

I wonder how the “charge density minus superposition of atomic densities” parameter is actually calculated via QuantumEspresso. I would have imagined having to run the single atom calculation here as well and to subtract the electron densities manually, which was not the case.

Also, related to the cohesive energies, I felt I could reproduce the crystal-based input files but not quite those for the single atom calculations. I am not sure that I encountered the latter in the course yet; are we going to deal with single atoms later, too, please?

[Stefaan Cottenier]

good questions — they will be dealt with in the feedback webinar.

[Author]

Posts