<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">the largest - as a home assignment, please take half an hour to think about this and provide us with an explanation. SB<div><br><div><div>On Dec 21, 2007, at 4:39 AM, Huiqun Zhou wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear PWscfers,<br><br>I'm creating and testing pseudopotentials for severval<br>elements myself. I plotted the E-ecutwfc graphs for <br>each element, in which the ecutwfc was ranging from 20<br>to 60 with increament of 5 Ry and ecutrho was set to 600.<br>If take 1 mRy as convergence criterion, I find that the<br>total energy for some elements will be convergent at<br>ecutwfc = 35 Ry while some are around ecutwfc = 55 Ry.<br><br>If the material I'm interested in is comprised from elements<br>with both lower and higher ecutwfc, what ecutwfc should I<br>set for the material, the higher one, the higher one plus<br>alpha, or a compromise between the lower and higher?<br><br>Thnaks!<br><br><br>Dr. Huiqun Zhou<br>@Earth Sciences, Nanjing University, China <br><br><br><br><br><br><br>_______________________________________________<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; border-spacing: 0px 0px; 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"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">&</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; 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"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></span></span></span></span></span></span></span></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br class="khtml-block-placeholder"></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></span></span></span></span></span></span></span></span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><a href="http://www.gnu.org/philosophy/no-word-attachments.html"><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</span></span></span></span></span></span></span></span></span></font></a></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span></span></span></span></span></span></span></div></span> </div><br></div></body></html>