<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Thanks Professor for the reply.</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Yes I have calculated the projected dos by Projwfc and got the lowdin charge distribution along with projected dos <div class="flipthis-wrapper">but could</div> not find the orbital and spin contribution <div class="flipthis-wrapper">of the magnetic</div> moment at the output. </div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Is there any specific flag to get the orbital wise contributions ?</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#444444">Regards,</font><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#444444">Soumyakanta Panda</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#444444">Research Scholar</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#444444">Nano Magnetism and Magnetic Materials Laboratory</font></div><div><font face="comic sans ms, sans-serif" style="background-color:rgb(255,255,255)" color="#444444">IIT Bhubaneswar, India</font></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 3, 2021 at 1:32 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Dear Soumyakanta Panda<br>
You should perform a post-processing calculation using projwfc.x, with <br>
input parameters (adjust them to your system) like<br>
<br>
export FILEA="prefix_of_pw.x_calculation"<br>
export INPFILE=$FILEA-pdos.inp<br>
export OUTFILE=$FILEA-pdos.out<br>
export ESPRESSO=path_to_your_QE<br>
<br>
cat > $INPFILE << EOF<br>
&projwfc<br>
prefix = '$FILEA'<br>
outdir = 'outdir_of_pw.x_'<br>
filproj = '$FILEA.proj'<br>
filpdos = '$FILEA.pdos'<br>
ngauss = 0,<br>
degauss = 0.01,<br>
DeltaE = 0.01,<br>
/<br>
EOF<br>
<br>
$your_parallel_launch_command $ESPRESSO/projwfc.x < $INPFILE >> $OUTFILE<br>
<br>
Running projwfc.x produces a lot of output containing what you need <br>
(and more).<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting SOUMYAKANTA PANDA via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>:<br>
<br>
> Hi users,<br>
> As i have calculated the magnetic moment of a particular atom in my crystal<br>
> structure, i could not distinguish the contribution of spin as well as<br>
> orbital part in it. Where could I find the spin and orbital magnetic moment<br>
> in the calculation?<br>
><br>
> Regards,<br>
> Soumyakanta Panda<br>
> Research Scholar<br>
> Nano Magnetism and Magnetic Materials Laboratory<br>
> IIT Bhubaneswar, India<br>
><br>
> --<br>
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<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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