<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Another neat way of answering your question is to compare |psi(Gamma,r)|^2 with the local density of states integrated from just below to just above the edges of your localized band. I am sure that this kind of calculation has been done many times by people using Quantum ESPRESSO. I am not sure whether or not a ready-to-use tool is included in the QE distribution, though. Others may know more about this in this forum.<div><br class="webkit-block-placeholder"></div><div>Cheers - Stefano Baroni</div><div><br><div><div>On Nov 2, 2007, at 12:03 AM, Stefano de Gironcoli wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">your problem looks to me suited for a Wannier decomposition of the band<span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">structure.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Have a look at <a href="http://www.wannier.org">www.wannier.org</a><span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">It is interfaced with QE</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Stefano de Gironcoli -SISSA and DEMOCRITOS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Paolo Giannozzi wrote:</div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Nov 1, 2007, at 3:54 , 胡树军 wrote:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">During the post-process, psi^2 projected on a certain band is <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">necessary for us.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">However, pp.x with plot_num=7 gives such image on gamma point only.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">are you sure? I don't think so</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">My question is: if a certain band is much localized (such as the 3d <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">states</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">in some transition metal oxide or localized donor states in the <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">semiconductor</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">gap), does psi^2 on gamma represent the spatial charge distribution <span class="Apple-converted-space"> </span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">of the</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">whole localized band?</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">for a narrow band formed by localised states, I expect that \psi^2</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">doesn't change much along the band</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Paolo</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">---</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Paolo Giannozzi, Dept of Physics, University of Udine</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">via delle Scienze 208, 33100 Udine, Italy</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Phone +39-0432-558216, fax +39-0432-558222</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></div> </blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; 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; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><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 class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">---</span></span></span></span></span></span></span></span></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;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">&</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></span></span></span></span></span></span></span></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;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></span></span></span></span></span></span></span></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 class="khtml-block-placeholder"></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;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></span></span></span></span></span></span></span></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;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></span></span></span></span></span></span></span></span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; "> </span></span></span></span></span></span></span></span></span></font><a href="http://www.gnu.org/philosophy/no-word-attachments.html"><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><span class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</span></span></span></span></span></span></span></span></span></font></a></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span></span></span></span></span></span></span></span> </div><br></div></body></html>