Dear Gabrielle, 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 .. 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.
