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

[SOUMYAKANTA PANDA]

Thank you professor.
I got the answer. Maybe I was wrong in understanding the output file of
projwfc.
Now I got my answers.
Thank you.

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


On Mon, May 3, 2021 at 2:31 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
>
> If I understand correctly your question, at the end of the projwfc.x
> output you should find something like this. If you sum the
> polarization of all atoms you should (approximately, you may lose some
> charge thad does not fit in the Lowdin partitioning scheme) find the
> spin up - spin down total charge.
>
>       Atom #   1: total charge =  16.5730, s =  2.4498, p =  5.9984, d
> =  8.1247,
>                   spin up      =   8.7064, s =  1.2270,
>                   spin up      =   8.7064, p =  2.9993,
>                   spin up      =   8.7064, d =  4.4801,
>                   spin down    =   7.8666, s =  1.2228,
>                   spin down    =   7.8666, p =  2.9992,
>                   spin down    =   7.8666, d =  3.6446,
>                   polarization =   0.8399, s =  0.0042, p =  0.0001, d
> =  0.8355,
>
> If you want to walk a longer way, you may use pp.x to separately plot
> spin up and spin down charge densities as .cube files, and then use
> this program
>
> http://theory.cm.utexas.edu/henkelman/code/bader/
>
> to separately calculate the Bader's atomic charge distribution from
> the two .cube files.
>
> HTH
> Giuseppe
>
> Quoting SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org>:
>
> > 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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> >>
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>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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