<div dir="ltr"><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Thank you professor. </div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">I got the answer. Maybe I was wrong in understanding the output file of projwfc.</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Now I got my answers.</div><div class="gmail_default" style="font-family:garamond,times new roman,serif;font-size:large">Thank you.</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 2:31 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>
<br>
If I understand correctly your question, at the end of the projwfc.x <br>
output you should find something like this. If you sum the <br>
polarization of all atoms you should (approximately, you may lose some <br>
charge thad does not fit in the Lowdin partitioning scheme) find the <br>
spin up - spin down total charge.<br>
<br>
Atom # 1: total charge = 16.5730, s = 2.4498, p = 5.9984, d <br>
= 8.1247,<br>
spin up = 8.7064, s = 1.2270,<br>
spin up = 8.7064, p = 2.9993,<br>
spin up = 8.7064, d = 4.4801,<br>
spin down = 7.8666, s = 1.2228,<br>
spin down = 7.8666, p = 2.9992,<br>
spin down = 7.8666, d = 3.6446,<br>
polarization = 0.8399, s = 0.0042, p = 0.0001, d <br>
= 0.8355,<br>
<br>
If you want to walk a longer way, you may use pp.x to separately plot <br>
spin up and spin down charge densities as .cube files, and then use <br>
this program<br>
<br>
<a href="http://theory.cm.utexas.edu/henkelman/code/bader/" rel="noreferrer" target="_blank">http://theory.cm.utexas.edu/henkelman/code/bader/</a><br>
<br>
to separately calculate the Bader's atomic charge distribution from <br>
the two .cube files.<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>
> Thanks Professor for the reply.<br>
> Yes I have calculated the projected dos by Projwfc and got the lowdin<br>
> charge distribution along with projected dos<br>
> but could<br>
> not find the orbital and spin contribution<br>
> of the magnetic<br>
> moment at the output.<br>
> Is there any specific flag to get the orbital wise contributions ?<br>
><br>
> Regards,<br>
> Soumyakanta Panda<br>
> Research Scholar<br>
> Nano Magnetism and Magnetic Materials Laboratory<br>
> IIT Bhubaneswar, India<br>
><br>
><br>
> On Mon, May 3, 2021 at 1:32 PM Giuseppe Mattioli <<br>
> <a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
><br>
>><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<br>
>> 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<br>
>> 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>
>> > *Disclaimer: *This email and any files transmitted with it are<br>
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>><br>
>><br>
>><br>
>> GIUSEPPE MATTIOLI<br>
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
>> Via Salaria Km 29,300 - C.P. 10<br>
>> I-00015 - Monterotondo Scalo (RM)<br>
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>> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
>> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
>><br>
>> _______________________________________________<br>
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><br>
> --<br>
> *Disclaimer: *This email and any files transmitted with it are confidential<br>
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<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div>
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