<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="">Hello,<div class=""><br class=""></div><div class="">I do not really know if my comment is related to the presence of ghost bands, but:</div><div class="">1. If you wish to simulate lithiated graphene, why do you use 2 graphite layers in your model? A single sheet of graphite (=graphene) with a large vacuum should do the work.</div><div class="">2. I am not an expert in lithiated graphene but it seems that you have a large amount of lithium w.r.t. C. Is it in agreement with experiment? If not, you will have to increase the cell in the ab-plane and perhaps separate further away the lithium atoms.</div><div class=""><br class=""></div><div class="">For the ghostbands, have you search the mailing-list? <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/" class="">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/</a></div><div class=""><br class=""></div><div class="">This question has been evoked quite frequently. See, e.g., <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16471.html" class="">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16471.html</a></div><div class=""><br class=""></div><div class="">Best,</div><div class="">Pascal</div><div class=""> </div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 4 avr. 2022 à 01:26, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" class="">shamik15041981@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class="">Dear Wien2k users,<div class=""><br class=""></div><div class=""> I want to simulate lithiation in Graphene. I have adopted a structure for lithiation in Graphene & the structure is attached in this email. I got the following error;</div><div class="">'LAPW2' - semicore band-ranges too large, ghostbands ?</div><div class=""><br class=""></div><div class="">The C-C distance is 1.42 A and Li-C distance is 1.84 A & both are feasible.</div><div class=""><br class=""></div><div class="">Any response is eagerly awaited. </div><div class=""><br class=""></div><div class="">with regards,<br clear="all" class=""><div class=""><br class=""></div>-- <br class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-size:small" class="">Dr. Shamik Chakrabarti</div><div style="font-size:small" class="">Research Fellow </div><div style="font-size:small" class="">Department of Physics</div><div style="font-size:small" class="">Indian Institute of Technology Patna</div><div style="font-size:small" class="">Bihta-801103</div><div style="font-size:small" class="">Patna</div><div style="font-size:small" class="">Bihar, India</div></div></div></div></div></div></div></div></div></div>
<span id="cid:f_l1jwx6zv0"><Li_G_184.cif></span>_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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