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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110207/e2a0c00a/attachment-0001.htm
