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, [email protected] 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 | [email protected]<mailto:[email protected]> _______________________________________________ Wannier mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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