<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Dr Fabien Tran,<div class=""><br class=""></div><div class="">Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I discarded the states that are below -0.2 Ry. Could I ask you if the last number of the "band lines" is the occupancy? If it is 0.0000000D+00 (double precision of 0), does it mean that the corresponding band is included as the valence state? Also I noticed there is a line "<span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">Energy to separate semicore and valence states: -3.971792594507138E-002". Could I ask if the value "</span><span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">-3.971792594507138E-002" in </span><span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">this line the predicted Emin by Wien2k?</span></div><div class=""><span style="font-family: Helvetica, sans-serif; text-align: justify;" class=""><br class=""></span></div><div class=""><span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">Sorry for asking so many questions in this email.</span></div><div class=""><span style="font-family: Helvetica, sans-serif; text-align: justify;" class=""><br class=""></span></div><div class=""><span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">Best regards,</span></div><div class=""><span style="font-family: Helvetica, sans-serif; text-align: justify;" class="">Ding</span></div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 2 May 2020, at 10:12 pm, Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" class="">fabien.tran@tuwien.ac.at</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""><div id="divRplyFwdMsg" dir="ltr" class=""><span style="font-size: 12pt;" class="">F</span><span style="font-size: 12pt;" class="">rom your output2, we can see that you discarded the states that are below -0.3 Ry</span></div><div class=""><div dir="ltr" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif;" class=""><div class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">(the occupancy in the <span style="font-size: 12pt;" class="">last column is zero for them</span><span style="font-size: 12pt;" class="">) </span><span style="font-size: 12pt;" class="">to calculate the electron density.</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">You have to check that the number of remaining electrons used to calculate the</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">valence electron density is the same as the number of electrons obtained from lstart to</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">create the valence electron density from <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);" class="">superimposed </span>atomic densities.</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="color: rgb(33, 33, 33);" class=""><div id="divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" class="">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Ding Peng <<a href="mailto:ding.peng@monash.edu" class="">ding.peng@monash.edu</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>Saturday, May 2, 2020 1:11 PM<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span>A Mailing list for WIEN2k users<br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [Wien] Questions about difference electron density map</font><div class=""> </div></div><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="margin: 0cm 0cm 0.0001pt; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class="">Dear Prof Peter Blaha and other WIEN2k experts,</span><span lang="EN-US" style="font-size: 12pt;" class=""></span></div><div style="font-family: Helvetica; font-size: 12px;" class=""><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class=""> </span></div></div><div style="font-family: Helvetica; font-size: 12px;" class=""><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class="">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:<div class="gmail-yj6qo gmail-ajU" style="margin: 2px 0px 0px;"><div id="gmail-:1y8" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div></span></div></div><div class="gmail-adL"><div class="gmail-im"><div style="font-family: Helvetica; font-size: 12px;" class=""><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class="">By following your advices, I've checked the band ranges in output2 and they are :</span></div></div><div style="font-family: Helvetica; font-size: 12px;" class=""><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class=""> </span></div></div><div style="font-family: Helvetica; font-size: 12px;" class=""><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class=""> </span><span style="font-family: Helvetica, sans-serif; font-size: 9pt;" class="">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></div><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class=""><br class=""></span></div><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class="">Many thanks,</span></div><div style="margin: 0cm 0cm 0.0001pt; text-align: justify; font-size: 10.5pt; font-family: DengXian;" class=""><span lang="EN-US" style="font-size: 9pt; font-family: Helvetica, sans-serif;" class="">Ding</span></div></div></div></div></div></div></div></div></div></div></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none; float: none; display: inline !important;" class="">Wien mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class="">Wien@zeus.theochem.tuwien.ac.at</a><br style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none; float: none; display: inline !important;" class="">SEARCH the MAILING-LIST at: </span><a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);" class="">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br style="caret-color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255); text-decoration: none;" class=""></div></blockquote></div><br class=""></div></body></html>