<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Hello,<div><br></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></div><div>Pascal</div><div><br><div><div>Le 16 nov. 2015 à 16:40, Jaret Qi <<a href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><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="yui_3_16_0_1_1447687695410_3184">Hello all,</div><div id="yui_3_16_0_1_1447687695410_3184" dir="ltr">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 id="yui_3_16_0_1_1447687695410_3184" dir="ltr">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 id="yui_3_16_0_1_1447687695410_3184" dir="ltr">note:relaxation still ongoing, not relaxed yet.</div><div id="yui_3_16_0_1_1447687695410_3184" dir="ltr"><br></div><div id="yui_3_16_0_1_1447687695410_3184" dir="ltr"><br></div><div id="yui_3_16_0_1_1447687695410_3184" dir="ltr">JARET,</div><div id="yui_3_16_0_1_1447687695410_3184" dir="ltr">ASU</div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br><div>
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