<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1447699371956_4103" dir="ltr">but that will cost time! <br></div><div id="yui_3_16_0_1_1447699371956_4004"><span></span></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Monday, November 16, 2015 9:26 AM, Pascal Boulet <pascal.boulet@univ-amu.fr> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv3308919686"><div>Hello,<div><br clear="none"></div><div>4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you should use at least 2.5 times the thickness of your slab. This is what we observed in the calculations of semiconductor slabs. This has to be tested.</div><div><br clear="none"></div><div>Pascal</div><div><br clear="none"><div><div>Le 16 nov. 2015 à 16:40, Jaret Qi <<a rel="nofollow" shape="rect" ymailto="mailto:jaretqi@yahoo.com" target="_blank" href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> a écrit :</div><br class="yiv3308919686Apple-interchange-newline" clear="none"><blockquote type="cite"><div class="yiv3308919686yqt7407799290" id="yiv3308919686yqt44221"><div><div style="background-color:rgb(255, 255, 255);font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;font-size:16px;"><div id="yiv3308919686yui_3_16_0_1_1447687695410_3184">Hello all,</div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184">I am trying to minimize the interaction between my system and its periodic images. To do so, I introduced a layer of vacuum along the z-axis by increasing the lattice vector along the z-axis by 4A. At the same time, I fixed it by using this parameter: cell_dofree='2Dxy',</div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184">But I have noticed atoms that are close to the vacuum move along the z-axis and vacuum is decreasing, is this wrong or I should use different cell_dofree?</div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184">note:relaxation still ongoing, not relaxed yet.</div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184"><br clear="none"></div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184"><br clear="none"></div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184">JARET,</div><div dir="ltr" id="yiv3308919686yui_3_16_0_1_1447687695410_3184">ASU</div></div></div></div>_______________________________________________<br clear="none">Pw_forum mailing list<br clear="none"><a rel="nofollow" shape="rect" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br clear="none">http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br clear="none"><div>
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