<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 17.23, <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>Dear Gabrielle,<br></div></blockquote><br></div><div>Dear Saqib,</div><div><br></div><div>I'm a male, although in French speaking countries my name does strongly suggest the opposite... already tested...</div><div><br><blockquote type="cite"><div><font class="Apple-style-span" color="#000000"><br></font>I was bit concerned because if you are right, the order to PDOS for Spin-orbit,<br>non-collinear case would be different from collinear, scaler relativistic case<br>where order is sorted out according to magnitude of Ml i.e. 0,+-1, +-2 ..<br></div></blockquote><div><br></div><div>You can make a test. In system with +/-m_j degeneracy (i.e., a linear chain of atoms without magnetic fields), you should find that the data in the +/-mj columns are identical.</div><div><br></div><div>Regards,</div><div><br></div><div><br></div><div>Gabriele</div><br><blockquote type="cite"><div>thanks a lot for the clarification.<br>best regard<br>saqib javaid<br>University of strasbourg.<br><br>Selon Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>>:<br><br><blockquote type="cite"><br></blockquote><blockquote type="cite">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<br></blockquote><blockquote type="cite">scritto:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Dear PWSCF users,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I have a question regarding the order in which PDOS is written in fully<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">relativistic case. As per documentation, it is<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"> E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Does PDOS_1(E) corresponds to -mj and '2j+1' to +mj. e.g. in case of P<br></blockquote></blockquote><blockquote type="cite">orbital,<br></blockquote><blockquote type="cite"><blockquote type="cite">the order would corresponds to mj='-3/2,-1/2,1/2,3/2' for 4 columns printed<br></blockquote></blockquote><blockquote type="cite">or<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">If I remember well it should be as you state here above. Moreover it sounds<br></blockquote><blockquote type="cite">like the most reasonable choice.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">For the p orbital (if the corresponding pseudopotential has the SO coupling)<br></blockquote><blockquote type="cite">you should have two files,<br></blockquote><blockquote type="cite">one for j=1/2 (which will contain columns corresponding to m_j=-1/2 and +1/2)<br></blockquote><blockquote type="cite">another for j=3/2 with the values of m_j that you've already listed.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">HTH<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">GS<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">something else???<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I would appreciate a clarification<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Saqib Javaid<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">University of strasbourg.<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">This message was sent using IMP, the Internet Messaging Program.<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"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">§ Gabriele Sclauzero, EPFL SB ITP CSEA<br></blockquote><blockquote type="cite"> PH H2 462, Station 3, CH-1015 Lausanne<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><br><br><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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