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 Matti
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
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 contribut
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 > $INP
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
N
