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

[Giuseppe Mattioli]

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
>> 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>
>>
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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>