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<div id="divRplyFwdMsg" dir="ltr"><span style="font-size: 12pt;">F</span><span style="font-size: 12pt;">rom your output2, we can see that you discarded the states that are below -0.3 Ry</span></div>
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<p>(the occupancy in the <span style="font-size:12pt">last column is zero for them</span><span style="font-size:12pt">) </span><span style="font-size:12pt">to calculate the electron density.</span></p>
<p><span style="font-size:12pt">You have to check that the number of remaining electrons used to calculate the</span></p>
<p><span style="font-size:12pt">valence electron density is the same as the number of electrons obtained from lstart to</span></p>
<p><span style="font-size:12pt">create the valence electron density from <span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px; background-color:rgb(255,255,255)">superimposed </span>atomic densities.</span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Ding Peng <ding.peng@monash.edu><br>
<b>Sent:</b> Saturday, May 2, 2020 1:11 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Questions about difference electron density map</font>
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif">Dear Prof Peter Blaha and other WIEN2k experts,</span><span lang="EN-US" style="font-size:12pt"></span></div>
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif">Many thanks for your advice. Your explanation is very clear and I can understand most of them. But I still get some <span class="gmail-il">questions</span> to ask:
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif">By following your advices, I've checked the band ranges in output2 and they are :</span></div>
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif"> </span><span style="font-family: Helvetica, sans-serif; font-size: 9pt;">Compared to the information in case.scf1, I was thinking the Emin should be set slightly above the energy band
10, which is from -0.3524 to -0.2916 (please correct me if I'm wrong). Does that mean the Emin of the whole valence electrons should be set slightly above Emax of energy band 10, which is -0.2916? </span></div>
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif">Many thanks,</span></div>
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<span lang="EN-US" style="font-size:9pt; font-family:Helvetica,sans-serif">Ding</span></div>
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