Questions tagged [vacuum-potential]

Questions about or related to vacuum potentials.

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6 votes
1 answer

For a single unit cell calculation, is it necessary to add a vacuum?

Much of the information I find is about super-cells. What about for a single unit cell? Is it necessary to add a vacuum space?
Gabriel Elyas's user avatar
2 votes
0 answers

Compute band energies with respect to the vacuum level with QE

I want to calculate the band energies of a 2D material with respect to the vacuum level to normalize my band energies with Quantum Espresso. I found a post here, which was not really satisfying for me....
franz's user avatar
  • 297
7 votes
1 answer

Non-constant Vacuum potential

I relaxed Na2S2 molecule in QuantumEspresso and plotted the planar average of potential energy across z axis so as to find the Vacuum potential. This is the output I got : As you can see the vacuum ...
Ashique Lal's user avatar
  • 1,601
11 votes
1 answer

Methods to determine the vacuum level in 2D compounds in the presence of dipoles

When 2D compounds have a dipole, the potential distribution becomes linear (the left panel of the figure). After considering the dipole correction, the potential has two plateau regions in the vacuum (...
Bo Peng's user avatar
  • 675