Units in cube file produced from plotxct and volume.py

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Kostas Fykouras

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Dec 29, 2024, 6:37:16 AM12/29/24
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Dear experts,

I have an inquiry about the units in the cube file produced from plotxct and volume.py when plotting the excitonic wavefunction.

From the cube file produced by pp.x of Quantum Espresso  if you integrate the contents you get the total number of electrons.

Does the cube file produced by plotxct still have atomic units? 
If so, can you calculate things like the spread of the excitonic wavefunction <r^2>-<r>^2 wrt to the hole position or is the file mostly just for visulization?

Thanks in advance to anyone who takes the time to read this.

All the best,
Kostas
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