[xcrysden] dimensions of the Δn(r) and V parameters

[Gavin Abo]

According to the QE documentation at [1] for pp.x:

  * /All output quantities are in ATOMIC (RYDBERG) UNITS unless
    otherwise explicitly specified./
  * /All charge densities integrate to the NUMBER of electrons not to
    the total charge./
  * /All potentials have the dimension of an energy (e*V, not V)./

The webpages at [2] and [3] mention the pp.x charge densities being in 
units of e/Bohr^3.

[1] https://www.quantum-espresso.org/Doc/INPUT_PP.html
[2] 
https://lists.quantum-espresso.org/pipermail/users/2009-April/012356.html
[3] 
https://lists.quantum-espresso.org/pipermail/wannier/2021-January/001848.html

Hopefully that helps,

Gavin
XCrySDen user

On 2/24/2026 3:30 AM, Мищенко В.Н. wrote:
>
> Good afternoon,
>
> I would like to ask a question related to the dimensions of the Δn(r) 
> and V parameters, which appear in the XCrySden program (version 
> xcrysden-1.5.60-bin-semishared) on the Print thermometer image panel 
> during postprocessing using the file diam8A.pbe.pot.in in the pp.x 
> program in Quantum Esspreso (version 7.4.1). Attached is the scf.in 
> input file for my structure, as well as a photocopy of the thermometer 
> panel with the digital data. To obtain charge distribution and total 
> potential images, I use the   .xcf file obtained using Quantum 
> Esspreso, but I did not find any data on the dimensions of the above 
> parameters in this file.
>
> Could you advise me on a possible solution to this problem?
>
>
> Sincerely,
>
> Valery Mishchenko
>
> PhD, BSUIR
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://mailman.ijs.si/pipermail/xcrysden/attachments/20260224/28ef385d/attachment.htm>