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.matti...@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@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 > > > > -- > > *Disclaimer: *This email and any files transmitted with it are > confidential > > and intended solely for the use of the individual or entity to whom they > > are addressed. If you have received this email in error please notify the > > system manager. This message contains confidential information and is > > intended only for the individual named. If you are not the named > addressee > > you should not disseminate, distribute or copy this e-mail. Please notify > > the sender immediately by e-mail if you have received this e-mail by > > mistake and delete this e-mail from your system. If you are not the > > intended recipient you are notified that disclosing, copying, > distributing > > or taking any action in reliance on the contents of this information is > > strictly prohibited. > > > > 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.matti...@ism.cnr.it> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- *Disclaimer: *This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited.
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