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

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>