<html><head><base href="x-msg://40/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 24/nov/2010, alle ore 12.18, Mahmoud Payami ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; 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 bgcolor="#ffffff" style="word-wrap: break-word; "><div><font face="B Lotus" size="4">Dear Gabriele,</font></div><div><font face="B Lotus" size="4"></font> </div><div><font face="B Lotus" size="4">I found the origin of the stop:</font></div><div><font face="B Lotus" size="4">I must NOT force any coordinates of any atom to remain fix. I just removed " 0 0 0" after the coordinates of the first atom and now it works at the expense that there is a whole translation of the system along the z-direction.</font></div></div></span></blockquote><div><br></div>By inspecting your forces I guess that this should not happen, because the slab is mirror symmetric wrt xy plane and so the forces are. Even if this is not the case, the translation of the whole slab should be small and should cause no problem (unless you have a sawtooth potential, maybe).</div><div><br></div><div>Regards,</div><div><br></div><div>GS</div><div><br><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; 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 bgcolor="#ffffff" style="word-wrap: break-word; "><div><font face="B Lotus" size="4">Thank you again for your kind help.</font></div><div><font face="B Lotus" size="4"></font> </div><div><font face="B Lotus" size="4">Bests,</font></div><div><font face="B Lotus" size="4">mahmoud</font></div><div><font face="B Lotus" size="4"></font> </div><blockquote style="padding-right: 0px; padding-left: 5px; margin-left: 5px; border-left-color: rgb(0, 0, 0); border-left-width: 2px; border-left-style: solid; margin-right: 0px; "> </blockquote>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></div></span></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: 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; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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