<div dir="ltr">Dear Sir,<div><br></div><div>       Thank you so much. I will try Grimme’s D2/D3 vdW corrections.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 30 Nov 2023 at 02:42, pboulet <<a href="mailto:pascal.boulet@univ-amu.fr">pascal.boulet@univ-amu.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Hello,<div><br></div><div>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><br></div><div>Best regards</div><div>Pascal</div><div><br><div><br><blockquote type="cite"><div>Le 29 nov. 2023 à 09:30, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>> a écrit :</div><br><div><div dir="ltr"><div>Dear Wien2k users,</div><div><br></div><div>                            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><br></div><div>Looking forward to hearing from you eagerly.</div><div><br></div><div>with regards,<br></div><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div>
<span id="m_-7456105791884927444cid:f_lpjiausw0"><alphaS_opt_initial.struct></span><span id="m_-7456105791884927444cid:f_lpjiauus1"><R3_S_opt_initial.struct></span>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: Â <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div></blockquote></div><br><div>
<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;text-decoration:none;color:rgb(0,0,0)"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div><font face="Brush Script MT" size="4">Pascal Boulet</font></div><div><span style="font-size:21px;font-family:"Lucida Handwriting"">—</span></div><div><em 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><div style="font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">University of Aix-Marseille </span><span style="font-size:11px;font-family:verdana">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div style="font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span 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><font face="Verdana"><span style="font-style:normal;font-size:11px"><font><span style="line-height:22px">Email : </span></font><font color="#22bbea"><span style="line-height:20px"><a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a></span></font></span></font></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>