<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Winfred,<div><br></div><div>I just have a look at the input you provided. Are you sure this is TiO2 rutile?</div><div><br></div><div>Please visualize the structure with a software like Xcrysden first.</div><div><br></div><div>HTH,</div><div>Changru</div><div><br><div><div>On 7 Sep, 2011, at 14:22, Winfred Mulwa wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear all</span></div><div><br><span></span></div><div><span> I have tried doing a vc-relax on the attached TiO2 rutile supercell,</span></div><div><span>the calculations stop after a few minutes without giving any error. <br></span></div><div><span>What might be the problem?<br></span></div></div></div><span><TiOsc.scf.in1></span>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: STHeiti; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: STHeiti; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">---<br>Changru Ma<br>SISSA & Theory@Elettra group<br>email: <a href="mailto:crma@sissa.it">crma@sissa.it</a><br>tel: +39 040 378 7870<br><a href="http://www.sissa.it/~crma">http://www.sissa.it/~crma</a><br>---</div></span></span>
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