<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Jonas: I am afraid that what you want to obtain does not make much sense. The angular character of any molecular (or Bloch) state depends on the origin of your reference system. What is "s-like" with respect to one point has an infinite number of angular components with respect to a different point. Are you sure you want to add "what is s-like in Iowa" with "what is s-like in Italy" ??? ;-)<div>Stefano</div><div><br><div><div>On May 4, 2009, at 5:51 PM, Jonas Baltrusaitis wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>I just successfully calculated DOS and PDOS of a very large system. One thing that confuses me is the presence of s, p components to PDOS for every atom, but not summed (or averaged) s and p contribution of all system. I would be happy to find in my output total DOS, PDOS s character and PDOS p character. Is there a way to get that instead of contribution per every atom? Or how do I proceed to get s and p PDOS for all system by manually processing all of my 76 atoms PDOS outputs?..<br><br>thanks<br><br>Jonas Baltrusaitis<br>University of Iowa<br><br><br>--- On Mon, 5/4/09, Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>> wrote:<br><br><blockquote type="cite">From: Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>><br></blockquote><blockquote type="cite">Subject: Re: [Pw_forum] dos<br></blockquote><blockquote type="cite">To: <a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>, "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite">Date: Monday, May 4, 2009, 12:04 AM<br></blockquote><blockquote type="cite">Hi Jonas,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">For DOS calculations one needs to do an integration over<br></blockquote><blockquote type="cite">the kpts in the<br></blockquote><blockquote type="cite">Brillouin zone. So you need a very fine k-point mesh than<br></blockquote><blockquote type="cite">necessary for a<br></blockquote><blockquote type="cite">scf calculation. Moreover you need a large number of bands.<br></blockquote><blockquote type="cite">Doing an scf<br></blockquote><blockquote type="cite">calculation with such a fine k-point mesh and so many bands<br></blockquote><blockquote type="cite">is very<br></blockquote><blockquote type="cite">expensive. So you should first do an scf calculation with<br></blockquote><blockquote type="cite">the min. no. of<br></blockquote><blockquote type="cite">k-points and bands and then do a nscf calculation with a<br></blockquote><blockquote type="cite">finer k-point and<br></blockquote><blockquote type="cite">larger no. of bands. In the nscf step, the code does an<br></blockquote><blockquote type="cite">interpolation for<br></blockquote><blockquote type="cite">the extra bands and k-points and not a self-consistent<br></blockquote><blockquote type="cite">calculation. This<br></blockquote><blockquote type="cite">saves computational time.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Hope this helps.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Prasenjit.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">2009/5/3 Jonas Baltrusaitis <<a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Prasenjit,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">could you explain why both scf followed by nscf<br></blockquote></blockquote><blockquote type="cite">calculations are needed for<br></blockquote><blockquote type="cite"><blockquote type="cite">DOS calculations, as per example 8? If only scf<br></blockquote></blockquote><blockquote type="cite">density is needed for<br></blockquote><blockquote type="cite"><blockquote type="cite">further projection, why not to calculate only one?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Jonas<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">--- On Sun, 5/3/09, Prasenjit Ghosh<br></blockquote></blockquote><blockquote type="cite"><<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>> wrote:<br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">From: Prasenjit Ghosh<br></blockquote></blockquote></blockquote><blockquote type="cite"><<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>><br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Subject: Re: [Pw_forum] dos<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">To: "PWSCF Forum"<br></blockquote></blockquote></blockquote><blockquote type="cite"><<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Date: Sunday, May 3, 2009, 2:00 PM<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">dear all user<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Dear Yaldaa,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">How can I project dos to molecular orbital?<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">There is a post-processing tool called projwfc.x<br></blockquote></blockquote></blockquote><blockquote type="cite">which you<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">can use to<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">project dos to molecular orbital.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">what is the importance of nbnd in calculations<br></blockquote></blockquote></blockquote><blockquote type="cite">for dos?<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">e<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">"nbnd" tells the code the no. of<br></blockquote></blockquote></blockquote><blockquote type="cite">Kohn-Sham<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">states it has to<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">compute.....While computing the dos, one wants to<br></blockquote></blockquote></blockquote><blockquote type="cite">plot the<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">dos for both the<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">occupied & unoccupied manifold, the no. of<br></blockquote></blockquote></blockquote><blockquote type="cite">energy<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">levels is read in by the<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">dos.x from the output of your scf/nscf run. So<br></blockquote></blockquote></blockquote><blockquote type="cite">while doing<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">an scf/ nscf<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">calculations you can control the total no. of<br></blockquote></blockquote></blockquote><blockquote type="cite">states with<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">the variable<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">"nbnd".<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Depending on the type of occupation scheme you<br></blockquote></blockquote></blockquote><blockquote type="cite">choose the<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">value of nbnd is<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">nelec/2 (fixed occupation) or nelec/2+some extra<br></blockquote></blockquote></blockquote><blockquote type="cite">bands<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">(when you use<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">smearing). If you want to plot the dos, usually<br></blockquote></blockquote></blockquote><blockquote type="cite">you should<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">add some extra<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">levels using nbnd & do the scf or nscf<br></blockquote></blockquote></blockquote><blockquote type="cite">calculations to<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">get the unoccupied<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">manifold.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">and for plottingdos or pdos, if the fermi energy<br></blockquote></blockquote></blockquote><blockquote type="cite">is assumed<br></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">to be zero<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">automatically by program?<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">No, you have to do the alignment yourself<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">With regards,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Prasenjit.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">--<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">PRASENJIT GHOSH,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">POST-DOC,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">ROOM NO: 265, MAIN BUILDING,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">CM SECTION, ICTP,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">STRADA COSTERIA 11,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">TRIESTE, 34104,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">ITALY<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">PHONE: +39 040 2240 369 (O)<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"> +39 3807528672 (M)<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">-- <br></blockquote><blockquote type="cite">PRASENJIT GHOSH,<br></blockquote><blockquote type="cite">POST-DOC,<br></blockquote><blockquote type="cite">ROOM NO: 265, MAIN BUILDING,<br></blockquote><blockquote type="cite">CM SECTION, ICTP,<br></blockquote><blockquote type="cite">STRADA COSTERIA 11,<br></blockquote><blockquote type="cite">TRIESTE, 34104,<br></blockquote><blockquote type="cite">ITALY<br></blockquote><blockquote type="cite">PHONE: +39 040 2240 369 (O)<br></blockquote><blockquote type="cite"> +39 3807528672 (M)<br></blockquote><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></div></blockquote></div><br><div> <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; "><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; ">[+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; "><span class="Apple-style-span" style="font-size: 14px; "><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; "><br></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; ">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></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><br></div></body></html>