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<p class="MsoNormal">Dear Wannier90 users and team,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal">I am currently trying to calculate a charge density from a .cube file.<o:p></o:p></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal">Afterwards I multiplied each value of the voxel with its volume and squared it.<o:p></o:p></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal">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></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards<o:p></o:p></p>
<p class="MsoNormal">Alexander Rehn<o:p></o:p></p>
<p class="MsoNormal">DLR & Technical University of Dresden<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="punctuation-wrap:simple;text-autospace:none"><span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">——————————————————————————<o:p></o:p></span></p>
<p class="MsoNormal" style="punctuation-wrap:simple;text-autospace:none"><b><span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">Deutsches Zentrum für Luft- und Raumfahrt</span></b><span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">
e.V. (DLR)<o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:16.0pt;punctuation-wrap:simple;text-autospace:none">
<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></p>
<p class="MsoNormal" style="line-height:16.0pt;punctuation-wrap:simple;text-autospace:none">
<span lang="DE" style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray">Institut für Werkstoff-Forschung |
</span><span lang="DE" style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray;mso-fareast-language:EN-GB">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></p>
<p class="MsoNormal" style="line-height:16.0pt;punctuation-wrap:simple;text-autospace:none">
<span lang="DE" style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray">Linder Höhe | 51147 Köln<o:p></o:p></span></p>
<p class="MsoNormal" style="punctuation-wrap:simple;text-autospace:none"><span lang="DE" style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal" style="punctuation-wrap:simple;text-autospace:none"><a name="Funktion"></a><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">Alexander Rehn
</span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">|
</span><span style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray">Intern
</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray">|
</span><span style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray">Metal and Hybrid Materials</span><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:dimgray"><o:p></o:p></span></p>
<p class="MsoNormal" style="line-height:16.0pt;punctuation-wrap:simple;text-autospace:none">
<a name="Telefon"></a><span style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray">Phone +49 (0) 2203 601 1647 |
</span><span lang="DE" style="font-size:8.5pt;font-family:"Arial",sans-serif;color:dimgray"><a href="mailto:Alexander.Rehn@dlr.de"><span style="color:#0563C1">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></p>
<p class="MsoNormal"><o:p> </o:p></p>
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