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<div><span class="gmail_quote">On 5/6/09, <b class="gmail_sendername">Stefano Baroni</b> <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div style="WORD-WRAP: break-word">Cyrille: I totally agree with you, of course. What I was questioning is the relevance of taking averages of pdos centered around different centers, not the concept of PDOS itself
<div>.
<div>Concerning Berlusconi's brain, I think that's perfectly OK. What is probably not is the brain of those who find his behavior appropriate. </div>
<div><br> </div><span class="sg">
<div>SB</div></span>
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<div>On May 6, 2009, at 11:38 AM, Cyrille Barreteau wrote:</div><br>
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<div>Dear Stefano,<br><br>Of course if you take the extreme case of the free electron gas, the <br>local PDOS is obviously not more relevant<br>than asking what it is s-like in Italy:-) (but maybe we could discover <br>some interesting pertubation around Berlusconi brain:-)<br>
But in many cases the local PDOS can be very useful to analyze DFT results:<br> -local magnetism<br> -surface reactivity<br>not to mention transport properties (STM images etc....)<br><br>cyrille<br><br>-- <br>==================================================================<br>
Cyrille Barreteau | phone : +33 (0)1 69 08 29 51<br>CEA Saclay | fax : +33 (0)1 69 08 84 46<br>DSM/IRAMIS/SPCSI | email <a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a><br>
Batiment 462 |<br>91191 Gif sur Yvette Cedex FRANCE<br> ~~~~~~~~~~~~~~~~~~~~~~~~<br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://iramis.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html" target="_blank">http://iramis.cea.fr/Images/Pisp/cbarreteau/cbarreteau_fr.html</a><br>
================================================================== <br><br><br><br><br><br>Stefano Baroni wrote:<br><br>
<blockquote type="cite">I am still rather skeptical. If you apply your reasoning to the free <br></blockquote>
<blockquote type="cite">electron gas, it seems to me that you would obtain rather weird (to <br></blockquote>
<blockquote type="cite">say the least) results. I may be wong, and finally the choice on how <br></blockquote>
<blockquote type="cite">to analyze your data is yours. SB<br></blockquote>
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<blockquote type="cite">On May 5, 2009, at 9:26 AM, Gabriele Sclauzero wrote:<br></blockquote>
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<blockquote type="cite">Stefano Baroni wrote:<br></blockquote></blockquote>
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<blockquote type="cite">Jonas: I am afraid that what you want to obtain does not make much<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">sense. The angular character of any molecular (or Bloch) state depends<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">on the origin of your reference system. What is "s-like" with <br></blockquote></blockquote></blockquote>
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<blockquote type="cite">respect to<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">one point has an infinite number of angular components with respect <br></blockquote></blockquote></blockquote>
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<blockquote type="cite">to a<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">different point. Are you sure you want to add "what is s-like in Iowa"<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">with "what is s-like in Italy" ??? ;-)<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">Stefano<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">I agree with what you say, Stefano, about taking the expectation <br></blockquote></blockquote>
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<blockquote type="cite">value of the angular<br></blockquote></blockquote>
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<blockquote type="cite">momentum in a periodic system, but summing the PDOS of selected atoms <br></blockquote></blockquote>
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<blockquote type="cite">can lead to<br></blockquote></blockquote>
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<blockquote type="cite">meaningful and sometimes very useful results, in some cases.<br></blockquote></blockquote>
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<blockquote type="cite">I usually see the PDOS as an indicator of how much the Bloch states <br></blockquote></blockquote>
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<blockquote type="cite">retain a kind of<br></blockquote></blockquote>
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<blockquote type="cite">"atomic character" in the solid (so that in this case summing PDOS of <br></blockquote></blockquote>
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<blockquote type="cite">equivalent atoms is<br></blockquote></blockquote>
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<blockquote type="cite">the more meaningful thing, as Lex pointed out), but also as a way to <br></blockquote></blockquote>
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<blockquote type="cite">identify the symmetry<br></blockquote></blockquote>
<blockquote type="cite">
<blockquote type="cite">of states.<br></blockquote></blockquote>
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<blockquote type="cite">If you place a molecule, a nanowire or maybe even a surface with slab <br></blockquote></blockquote>
<blockquote type="cite">
<blockquote type="cite">geometry in a wise<br></blockquote></blockquote>
<blockquote type="cite">
<blockquote type="cite">manner in your (super-)cell you can get many information from the <br></blockquote></blockquote>
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<blockquote type="cite">PDOS (summed or not).<br></blockquote></blockquote>
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<blockquote type="cite">Obviously, it does not make much sense to sum the s,p,d PDOS of all <br></blockquote></blockquote>
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<blockquote type="cite">atoms in the system in<br></blockquote></blockquote>
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<blockquote type="cite">general (but in some cases it may), so that's why you cannot find it <br></blockquote></blockquote>
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<blockquote type="cite">directly in the<br></blockquote></blockquote>
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<blockquote type="cite">output from projwfc.<br></blockquote></blockquote>
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<blockquote type="cite">It's your task to select over which atoms you can do a sum (or an <br></blockquote></blockquote>
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<blockquote type="cite">average) of the PDOS<br></blockquote></blockquote>
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<blockquote type="cite">(and also placing the atoms in a smart way, first). I think you can <br></blockquote></blockquote>
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<blockquote type="cite">write a script in<br></blockquote></blockquote>
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<blockquote type="cite">awk/perl/whatever, or even a small fortran program, which reads PDOS <br></blockquote></blockquote>
<blockquote type="cite">
<blockquote type="cite">from individual files<br></blockquote></blockquote>
<blockquote type="cite">
<blockquote type="cite">associated to the selected atoms and sums the corresponding rows.<br></blockquote></blockquote>
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<blockquote type="cite">Gabriele<br></blockquote></blockquote>
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<blockquote type="cite">On May 4, 2009, at 5:51 PM, Jonas Baltrusaitis wrote:<br></blockquote></blockquote></blockquote>
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<blockquote type="cite">I just successfully calculated DOS and PDOS of a very large system.<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">One thing that confuses me is the presence of s, p components to PDOS<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">for every atom, but not summed (or averaged) s and p contribution of<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite"><br></blockquote></blockquote></blockquote>
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<blockquote type="cite">all system. I would be happy to find in my output total DOS, PDOS s<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">character and PDOS p character. Is there a way to get that instead of<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">contribution per every atom? Or how do I proceed to get s and p PDOS<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">for all system by manually processing all of my 76 atoms PDOS <br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">outputs?..<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">thanks<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">Jonas Baltrusaitis<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">University of Iowa<br></blockquote></blockquote></blockquote></blockquote>
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<blockquote type="cite">---<br></blockquote>
<blockquote type="cite">Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br></blockquote>
<blockquote type="cite"><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / <br></blockquote>
<blockquote type="cite">stefanobaroni (skype)<br></blockquote>
<blockquote type="cite"><br></blockquote>
<blockquote type="cite">La morale est une logique de l'action comme la logique est une morale <br></blockquote>
<blockquote type="cite">de la pensée - Jean Piaget<br></blockquote>
<blockquote type="cite"><br></blockquote>
<blockquote type="cite">Please, if possible, don't send me MS Word or PowerPoint attachments<br></blockquote>
<blockquote type="cite">Why? See: <a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
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<blockquote type="cite">------------------------------------------------------------------------<br></blockquote>
<blockquote type="cite"><br></blockquote>
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<div><span class="e" id="q_12116e48aa82dbef_5">
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">---</span></font></div>
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Stefano Baroni - SISSA</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">&</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">DEMOCRITOS National Simulation Center - Trieste</span></font></div>
</span></div><span class="q">
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div>
<div style="FONT-SIZE: 12px; MIN-HEIGHT: 14px; MARGIN: 0px"><span style="FONT-SIZE: 14px">
<div style="FONT-SIZE: 12px; MIN-HEIGHT: 14px; MARGIN: 0px"><span style="FONT-SIZE: 14px">
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px"><br></span></font></div>
<div style="MARGIN: 0px"><font size="3"><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: 0px"><font size="3"><span style="FONT-SIZE: 12px"><br></span></font></div></span></div></span></div>
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Please, if possible, don't</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font size="3"><span style="FONT-SIZE: 12px">send me MS Word or PowerPoint attachments</span></font></div>
<div style="MARGIN: 0px"><font size="3"><span style="FONT-SIZE: 12px">Why? See:</span></font><font size="3"><span style="FONT-SIZE: 12px"> </span></font><font color="#0023e9" size="3"><span style="FONT-SIZE: 12px"><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div>
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<br></blockquote></div>
<div><br>dear all</div>
<div>after such considerable discussion my problem to project dos to molecular (not atomic) orbital (specially antibonding ) has not solved. Please anyone explain to me.</div>
<div>thanks </div>
<div>yalda</div>