Questions tagged [vacuum-potential]
Questions about or related to vacuum potentials.
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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?
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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....
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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 (...
7
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answer
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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 ...