<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>Dear Mayank,</div><div><br></div>Does this happen at the beginning or at the end of the SCF loop? How may electrons do you have in your system. Please provide more details.<div><br></div><div>Have you searched on the forum archives for similar posts?</div><div><br></div><div><br></div><div>GS</div><div><br><div><div>Il giorno 12/mag/2011, alle ore 06.55, mayank gupta ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Dear All<br><br><br>I have to post this question again since I didn't get any answer on<br>web. In my SCF out file I got warning "negative rho (up, down):<br>0.715E+00 0.000E+00"<br>I have also check this wth increase the ecut_rho value but the<br>numerical value in the warning message is same. I would like to know<br>this is the problem of pseodo potential, It can affect the results<br>like phonon frequencies etc.<br><br><br>Thanks<br>-- <br>Mayank<br>BARC<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></div></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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