<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I am still rather skeptical. If you apply your reasoning to the free electron gas, it seems to me that you would obtain rather weird (to say the least) results. I may be wong, and finally the choice on how to analyze your data is yours. SB<div><br><div><div>On May 5, 2009, at 9:26 AM, Gabriele Sclauzero wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Stefano Baroni wrote:<br><blockquote type="cite">Jonas: I am afraid that what you want to obtain does not make much <br></blockquote><blockquote type="cite">sense. The angular character of any molecular (or Bloch) state depends <br></blockquote><blockquote type="cite">on the origin of your reference system. What is "s-like" with respect to <br></blockquote><blockquote type="cite">one point has an infinite number of angular components with respect to a <br></blockquote><blockquote type="cite">different point. Are you sure you want to add "what is s-like in Iowa" <br></blockquote><blockquote type="cite">with "what is s-like in Italy" ??? ;-)<br></blockquote><blockquote type="cite">Stefano<br></blockquote><br>I agree with what you say, Stefano, about taking the expectation value of the angular <br>momentum in a periodic system, but summing the PDOS of selected atoms can lead to <br>meaningful and sometimes very useful results, in some cases.<br>I usually see the PDOS as an indicator of how much the Bloch states retain a kind of <br>"atomic character" in the solid (so that in this case summing PDOS of equivalent atoms is <br>the more meaningful thing, as Lex pointed out), but also as a way to identify the symmetry <br>of states.<br>If you place a molecule, a nanowire or maybe even a surface with slab geometry in a wise <br>manner in your (super-)cell you can get many information from the PDOS (summed or not).<br>Obviously, it does not make much sense to sum the s,p,d PDOS of all atoms in the system in <br>general (but in some cases it may), so that's why you cannot find it directly in the <br>output from projwfc.<br>It's your task to select over which atoms you can do a sum (or an average) of the PDOS <br>(and also placing the atoms in a smart way, first). I think you can write a script in <br>awk/perl/whatever, or even a small fortran program, which reads PDOS from individual files <br>associated to the selected atoms and sums the corresponding rows.<br><br>Gabriele<br><br><blockquote type="cite"><br></blockquote><blockquote type="cite">On May 4, 2009, at 5:51 PM, Jonas Baltrusaitis wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I just successfully calculated DOS and PDOS of a very large system. <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">One thing that confuses me is the presence of s, p components to PDOS <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">for every atom, but not summed (or averaged) s and p contribution of <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">all system. I would be happy to find in my output total DOS, PDOS s <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">character and PDOS p character. Is there a way to get that instead of <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">contribution per every atom? Or how do I proceed to get s and p PDOS <br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">for all system by manually processing all of my 76 atoms PDOS outputs?..<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">thanks<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Jonas Baltrusaitis<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">University of Iowa<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></div></blockquote></div><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; "><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://stefano.baroni.me">http://stefano.baroni.me</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></span><br class="Apple-interchange-newline"> </div><br></div></body></html>