<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 07/feb/2011, alle ore 13.48, <a href="mailto:saqib.javaid@ipcms.u-strasbg.fr">saqib.javaid@ipcms.u-strasbg.fr</a> ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Dear PWSCF users,<br><br>I have a question regarding the order in which PDOS is written in fully<br>relativistic case. As per documentation, it is<br><br> E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)<br><br>Does PDOS_1(E) corresponds to -mj and '2j+1' to +mj. e.g. in case of P orbital,<br>the order would corresponds to mj='-3/2,-1/2,1/2,3/2' for 4 columns printed or<br></div></blockquote><div><br></div><div>If I remember well it should be as you state here above. Moreover it sounds like the most reasonable choice.</div><div><br></div><div>For the p orbital (if the corresponding pseudopotential has the SO coupling) you should have two files, </div><div>one for j=1/2 (which will contain columns corresponding to m_j=-1/2 and +1/2)</div><div>another for j=3/2 with the values of m_j that you've already listed.</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><div><br></div><br><blockquote type="cite"><div>something else???<br>I would appreciate a clarification<br>Saqib Javaid<br>University of strasbourg.<br><br>----------------------------------------------------------------<br>This message was sent using IMP, the Internet Messaging Program.<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: medium; 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: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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