<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="">Without more technical details on the calculations you have performed, it is difficult to answer your question. However, beware that, the S6 “molecules” in the crystal are maintained together by van der Waals interactions that are not accounted for in DFT. You have to add, e.g., Grimme’s D2/D3 vdW corrections in your calculations.</div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Pascal</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 29 nov. 2023 à 09:30, 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=""><div class="">Dear Wien2k users,</div><div class=""><br class=""></div><div class=""> I have started volume optimization of Sulfur with orthorhombic & rombohedral phase. However, even after 30% increase of the initial volume I didn't get the minima. I have attached the struct file for both the phases. Is it that the cif file is wrong or I am doing something wrong?</div><div class=""><br class=""></div><div class="">Looking forward to hearing from you eagerly.</div><div class=""><br class=""></div><div class="">with regards,<br class=""></div><br class=""><span class="gmail_signature_prefix">-- </span><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>
<span id="cid:f_lpjiausw0"><alphaS_opt_initial.struct></span><span id="cid:f_lpjiauus1"><R3_S_opt_initial.struct></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="font-family: Baskerville; font-size: 18px; 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; text-decoration: none; caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" 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></div></div>
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