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Dear Alexander,
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<div>This earlier post is probably relevant: </div>
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<div><a href="https://lists.quantum-espresso.org/pipermail/wannier/2012-July/000545.html">https://lists.quantum-espresso.org/pipermail/wannier/2012-July/000545.html</a><br>
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<div>Best wishes,</div>
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<div>Arash</div>
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<div>—</div>
<div>Professor Arash Mostofi</div>
<div>Department of Materials</div>
<div>Imperial College London</div>
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<blockquote type="cite">
<div>On 12 Jun 2024, at 14:50, alexander.rehn@dlr.de wrote:</div>
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Dear Wannier90 users and team,<o:p></o:p></div>
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<o:p> </o:p></div>
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In what unit is the in plot.F90 generated seedname_w.cube file? (The lattice is in Bohr as I read)<o:p></o:p></div>
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I am currently trying to calculate a charge density from a .cube file.<o:p></o:p></div>
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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.<o:p></o:p></div>
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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.<o:p></o:p></div>
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Afterwards I multiplied each value of the voxel with its volume and squared it.<o:p></o:p></div>
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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).<o:p></o:p></div>
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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.<o:p></o:p></div>
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<o:p> </o:p></div>
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Best regards<o:p></o:p></div>
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Alexander Rehn<o:p></o:p></div>
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DLR & Technical University of Dresden<o:p></o:p></div>
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<o:p> </o:p></div>
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<span lang="DE" style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;">——————————————————————————<o:p></o:p></span></div>
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<b><span lang="DE" style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;">Deutsches Zentrum für Luft- und Raumfahrt</span></b><span lang="DE" style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;"><span class="Apple-converted-space"> </span>e.V.
(DLR)<o:p></o:p></span></div>
<div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt; font-family: Calibri, sans-serif; line-height: 16pt;">
<a name="Institut"></a><span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">German Aerospace Center<o:p></o:p></span></div>
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<span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Institut für Werkstoff-Forschung |<span class="Apple-converted-space"> </span></span><span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Institute
of Materials Research</span><span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;"><o:p></o:p></span></div>
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<span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Linder Höhe | 51147 Köln<o:p></o:p></span></div>
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<span lang="DE" style="font-size: 10pt; font-family: Arial, sans-serif; color: rgb(31, 73, 125);"><o:p> </o:p></span></div>
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<a name="Funktion"></a><b><span style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;">Alexander Rehn<span class="Apple-converted-space"> </span></span></b><span style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;">|<span class="Apple-converted-space"> </span></span><span style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Intern<span class="Apple-converted-space"> </span></span><span style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;">|<span class="Apple-converted-space"> </span></span><span style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Metal
and Hybrid Materials</span><span style="font-size: 10pt; font-family: Arial, sans-serif; color: dimgray;"><o:p></o:p></span></div>
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<a name="Telefon"></a><span style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;">Phone +49 (0) 2203 601 1647 |<span class="Apple-converted-space"> </span></span><span lang="DE" style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;"><a href="mailto:Alexander.Rehn@dlr.de" style="color: rgb(149, 79, 114); text-decoration: underline;"><span style="color: rgb(5, 99, 193);">Alexander.Rehn@dlr.de</span></a></span><span style="font-size: 8.5pt; font-family: Arial, sans-serif; color: dimgray;"><o:p></o:p></span></div>
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<o:p> </o:p></div>
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