Il giorno 07/feb/2011, alle ore 17.23, saqib.javaid at ipcms.u-strasbg.fr ha scritto:
> Dear Gabrielle, Dear Saqib, I'm a male, although in French speaking countries my name does strongly suggest the opposite... already tested... > > I was bit concerned because if you are right, the order to PDOS for > Spin-orbit, > non-collinear case would be different from collinear, scaler relativistic case > where order is sorted out according to magnitude of Ml i.e. 0,+-1, +-2 .. 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. Regards, Gabriele > thanks a lot for the clarification. > best regard > saqib javaid > University of strasbourg. > > Selon Gabriele Sclauzero <sclauzer at sissa.it>: > >> >> Il giorno 07/feb/2011, alle ore 13.48, saqib.javaid at ipcms.u-strasbg.fr ha >> scritto: >> >>> >>> Dear PWSCF users, >>> >>> I have a question regarding the order in which PDOS is written in fully >>> relativistic case. As per documentation, it is >>> >>> E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E) >>> >>> Does PDOS_1(E) corresponds to -mj and '2j+1' to +mj. e.g. in case of P >> orbital, >>> the order would corresponds to mj='-3/2,-1/2,1/2,3/2' for 4 columns printed >> or >> >> If I remember well it should be as you state here above. Moreover it sounds >> like the most reasonable choice. >> >> For the p orbital (if the corresponding pseudopotential has the SO coupling) >> you should have two files, >> one for j=1/2 (which will contain columns corresponding to m_j=-1/2 and +1/2) >> another for j=3/2 with the values of m_j that you've already listed. >> >> >> HTH >> >> GS >> >> >> >>> something else??? >>> I would appreciate a clarification >>> Saqib Javaid >>> University of strasbourg. >>> >>> ---------------------------------------------------------------- >>> This message was sent using IMP, the Internet Messaging Program. >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> ? Gabriele Sclauzero, EPFL SB ITP CSEA >> PH H2 462, Station 3, CH-1015 Lausanne >> >> > > > > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110207/4780dff3/attachment.htm
