<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I think the question was slightly different. It would make sense to project the DOS onto any localized orbital, and this irrespective of the basis set employed (PW's, Gaussians, you name it ...) and of the nature of the system (finite or extended), just in the same way as the pdos is defined with respect to an atomic orbital. Projecting the dos onto a molecular orbital is not implemenetd in QE, as far as I know. A quick-and-dirty way of achieving your goal (which would require some work, elas!) is the following:<div><br></div><div>definition of PDOS(\omega) =\sum_n |<\psi_n|\phi_0>^2 \delta(omega-E_n), with a notation which should be obvious,</div><div><br></div><div>A simple way to obtain \phi_0 in a form that would make it (relatively) easy to calculate the scalar products and the ensuing sum is to make a SCF calculation of the isolated molecule using a supercell of exactly the same geometry as used for the full system, using the same kinetic-energy cutoff, etc, so that the number of PWs, as well as the ordering of the G vectors would be the same. The aclculation of scalar products should be trivial, and the delta functions could be replaced by Lorentians or Gaussians of finite width.</div><div><br></div><div>If you do this, maybe the resulting small program that you produce could be of some interests to other users in this mailing list, and you may want to share it with this community.</div><div><br></div><div>Keep us informed of any progress (or lack thereof)</div><div><br></div><div>Stefano</div><div><br><div><div>On May 8, 2009, at 2:51 PM, Axel Kohlmeyer wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>On Fri, 2009-05-08 at 14:28 +0200, Lorenzo Paulatto wrote:<br><br><blockquote type="cite"><blockquote type="cite">How can I project dos to molecular orbital?<br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">You cannot, there are no molecular orbitals defined in Quantum-Espresso. <br></blockquote><blockquote type="cite">Implementing it is probably far from trivial, as molecular orbitals are <br></blockquote><blockquote type="cite">not easy to define in the plane-wave formalism.<br></blockquote><br>one comment. <br><br>in a strict sense, there are no molecular orbitals<br>in a periodic calculation. they become bands.<br><br>however, people have tried to find an approximation that would<br>work reasonably well for molecular crystals (you'd assume that<br>the molecules don't interact, which they do). for this you<br>first run a localization procedure and compute the wannier centers<br>and orbitals, then you determine which atoms belong to a molecule<br>and then distribute the wannier centers and orbitals to those <br>molecules and diagonalize the resulting submatrices again.<br><br>now in principle you could use those orbitals to project onto<br>for a pDOS calculation. <br><br>needless to say, that this all would require some programming<br>to implement it in Q-E.<br><br>cheers,<br> axel.<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>_______________________________________________<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>