[QE-users] Regarding the calculation on spin and orbital moment

[SOUMYAKANTA PANDA]

Thanks Professor for the reply.
Yes I have calculated the projected dos by Projwfc and got the lowdin
charge distribution along with projected dos
but could
not find the orbital  and spin contribution
of the magnetic
moment at the output.
Is there any specific flag to get the orbital wise contributions ?

Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar, India


On Mon, May 3, 2021 at 1:32 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Soumyakanta Panda
> You should perform a post-processing calculation using projwfc.x, with
> input parameters (adjust them to your system) like
>
> export FILEA="prefix_of_pw.x_calculation"
> export INPFILE=$FILEA-pdos.inp
> export OUTFILE=$FILEA-pdos.out
> export ESPRESSO=path_to_your_QE
>
> cat > $INPFILE << EOF
>   &projwfc
>      prefix = '$FILEA'
>      outdir = 'outdir_of_pw.x_'
>      filproj = '$FILEA.proj'
>      filpdos = '$FILEA.pdos'
>      ngauss = 0,
>      degauss = 0.01,
>      DeltaE = 0.01,
>   /
> EOF
>
> $your_parallel_launch_command $ESPRESSO/projwfc.x < $INPFILE >> $OUTFILE
>
> Running projwfc.x produces a lot of output containing what you need
> (and more).
>
> HTH
> Giuseppe
>
> Quoting SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org>:
>
> > Hi users,
> > As i have calculated the magnetic moment of a particular atom in my
> crystal
> > structure, i could not distinguish the contribution of spin as well as
> > orbital part in it. Where could I find the spin and orbital magnetic
> moment
> > in the calculation?
> >
> > Regards,
> > Soumyakanta Panda
> > Research Scholar
> > Nano Magnetism and Magnetic Materials Laboratory
> > IIT Bhubaneswar, India
> >
> > --
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>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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