<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">In addition to Axel's suggestions, I would also recommend to use a minimum critical mind. Much to my blame, I know very little of the functionality of pp.x, but from your post I can guess that you are trying to calculate some density of states (DOS): ain't you? Have you aver esked yourself HOW a continuous DOS is calculated from a number of DISCRETE tates? (yes, QE as well as virtually any electronic-structure codes approximate continuous spectra with a number of discrete states) Have you ever asked yourself what Gaussian smearing is meant for? (answer: to broaden a discreet peak into a pseduo-continuous spectrum) If not, do it now. From the answer, you will get a hint for your problem. Stefano<div><br></div><div>PS: broadening is not the only way to obtain DOS's. In a periodic system the tetrahedron method does it better, but I am not sure that this method is used by pp.x in you case. In any event, google "tetrahedron" and "density of states" and get an idea of what the method is/does.</div><div><br><div><div>On Jan 22, 2009, at 4:40 AM, Axel Kohlmeyer wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>On Thu, 22 Jan 2009, Weiguang Chen wrote:<br><br>WC> Hi,<br>WC> Thanks for your respondence quickly.<br>WC> But there is no tag to set gaussian broadening in the input-file of<br>WC> pp.x . Is this mean that I should set this value in scf calculation?<br><br>where else?<br><br>WC> In fact, I have used gaussian broadening in scf calculation.<br>WC> <br>WC> I set the gaussian broadening in scf calculation as follows:<br>WC> occupations='smearing',<br>WC> smearing='gauss',<br>WC> degauss=0.01,<br><br>please provide a complete script or set of inputs that <br>reproduces this behavior, without requiring access to<br>a supercomputer. perhaps then somebody can tell you<br>what went wrong.<br><br>i just slapped together a stupid example and "it works for me(tm)"<br><br>have you run some other calculation in between that <br>would modify the saved wavefunction?<br><br>axel.<br><br><br>WC> <br>WC> Thanks<br>WC> Chen Weiguang<br>WC> On Thu, Jan 22, 2009 at 2:55 AM, <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br>WC> > Quoting Weiguang Chen <<a href="mailto:chenweiguang82@gmail.com">chenweiguang82@gmail.com</a>>:<br>WC> ><br>WC> >> I am a newbie about pwscf and i want to know what parameter should<br>WC> >> been modified. Could you tell me more detail why this problem happen?<br>WC> ><br>WC> > documentation in Doc/INPUT_PP.*<br>WC> ><br>WC> > Paolo<br>WC> ><br>WC> ><br>WC> > ----------------------------------------------------------------<br>WC> > This message was sent using IMP, the Internet Messaging Program.<br>WC> ><br>WC> > _______________________________________________<br>WC> > Pw_forum mailing list<br>WC> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>WC> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>WC> ><br>WC> <br>WC> <br>WC> <br>WC> <br><br>-- <br>=======================================================================<br>Axel Kohlmeyer akohlmey@cmm.chem.upenn.edu <a href="http://www.cmm.upenn.edu">http://www.cmm.upenn.edu</a><br> Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>=======================================================================<br>If you make something idiot-proof, the universe creates a better idiot.<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 apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; 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: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; 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; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; 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; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; 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; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><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></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; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</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; "><a href="http://www.sissa.it/~baroni">http://www.sissa.it/~baroni</a> / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><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; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</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></span></font></div></span></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; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</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; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></div></body></html>