Dear Padmaja Patnaik,
in order to include spin-orbit interaction in the KS equations
(lspinorb=.true.) one needs to use a formalism for noncollinear magnetization
(noncolin=.true.). This means that there is no preferential axis for the
magnetization, which is a vector field, (m_x(r),m_y(r),m_z(r)) in this case.
Therefore, in general one cannot define "spin up" and "spin down" (unless the
ground state of the system is collinear, e.g. m_x=m_y=0 for each r). That's why
the code does not give two distinct components of the DOS in the noncollinear
formalism.
What you should do depends on what you are looking for... first I would suggest
that you try to understand the difference between the collinear and
noncollinear formalisms, in order to be able to interpret the results.
About the total magnetic moment, I can't say anything because you didn't say a
word about your system.
GS
Il giorno 12/set/2011, alle ore 07.06, Padmaja Patnaik ha scritto:
> Hi All
>
> I am doing spin-orbit coupling calculations. To get spin-polarized
> calculations with spin-orbit coupling I mentioned in the input for scf,
> lspinorb=.true.,
> noncolin=.true.,
> starting_magnetization(1)=0.5,
> starting_magnetization(2)=0.5,
> After this scf calculations I am doing the nscf calculation and finally the
> density of states and partial density of states. What I expect is it should
> give me both up and down spin DOS separately but I didnt get that. The input,
> nspin=2 in the input and get spin polarized results with both up and down
> spin density of states given separately which can be plotted. Can anybody
> please suggest what to do? Another doubt is the total magnetic moment is
> found to be zero (with spin-orbit interaction) which was earlier (without
> spin-orbit interaction) found to be 2 BohrMagneton./cell.
>
> Thanking in advance,
> regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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