[Wannier] Unit of plotted WF / Normalisation of plotted WF

[Mostofi, Arash]

Dear Alexander,

This earlier post is probably relevant:

https://lists.quantum-espresso.org/pipermail/wannier/2012-July/000545.html

Best wishes,

Arash


—
Professor Arash Mostofi
Department of Materials
Imperial College London

On 12 Jun 2024, at 14:50, alexander.rehn at dlr.de wrote:

Dear Wannier90 users and team,

In what unit is the in plot.F90 generated seedname_w.cube file? (The lattice is in Bohr as I read)
I am currently trying to calculate a charge density from a .cube file.
This charge density I want to use to do Bader Population Analysis and there is a tool which needs the charge density as .cube file as the input.
To create the charge_density.cube file I created the WF.cube file and cut the .cube file to match the size of the unitcell of my structure.
Afterwards I multiplied each value of the voxel with its volume and squared it.
If I sum over the whole unitcell of the squares I expected to get the ‘occupation’ of 1 or 2 (I’m not using spin).
To handle the normalization of the charge density or the correct unit I would like to know in which unit the WF.cube is or how to normalize it.

Best regards
Alexander Rehn
DLR & Technical University of Dresden

——————————————————————————
Deutsches Zentrum für Luft- und Raumfahrt e.V. (DLR)
German Aerospace Center
Institut für Werkstoff-Forschung | Institute of Materials Research
Linder Höhe | 51147 Köln

Alexander Rehn | Intern | Metal and Hybrid Materials
Phone  +49 (0) 2203 601 1647 | Alexander.Rehn at dlr.de<mailto:Alexander.Rehn at dlr.de>

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