How can we get partially distributed magnetic moment with respect to s, px, py, and pz orbitals like PDOS in vasp?
LORBIT = 11 does the job for the DOS for spin up and down. just integrate the contributions and substract them.
ordering is explained here:
http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=14277&p=14308&hilit=doscar+l+m+s+p+d#p14308
Use DOSCAR file and follow the procedure as I mentioned via inbox.
Be careful with the above procedures. If you integrate the difference between the Spin Up Total DOS and the Spin Down Total DOS to the fermi level you will get the number of unpaired electrons in the system. However, from experience I can tell you that the number of unpaired electrons might NOT be equal to the magnetization of the cell as given by the OUTCAR file. In addition, when looking at the Orbital projected DOS of a specific atom I've sometimes found complete disagreement! (e.g. the OUTCAR says spin up while the integrated DOS for that atoms says spin down) I wish I knew what caused the discrepancy.
I do agree with Erik, that's why I asked this question to get guidance from the experts.
Certainly using projections onto spheres will not give you the whole information, as polarization in the interstitial regions will not be accounted for. That you get totally different magnetization from the OUTCAR and the integration of the DOS (up to the Fermi level) from DOSCAR I find a little hard to believe to be honest. Can you provide an example with your input (INCAR and POSCAR) and output (OUTCAR, DOSCAR, and vasprun.xml) files?
So I managed to figure out where my discrepancies came from and figured I should share my experience. Since I was working with dilute doping my defect states were extremely sharp.
If I had VASP calculate the DOS over the range -25 to 20 eV (with respect to the fermi level) and set NEDOS = 2001 (default is 301), integration of the atom projected PDOS gave me 25 d electrons on the dopant atom (obviously incorrect).
However if I had VASP calculate the DOS over the range -1 to 1 eV and set NEDOS = 3001, the integration gave me 3.3 d electrons on the dopant (we expected 3). Obviously much better.
The moral of the story is that when you are working with extremely sharp states you need to be aware of the DOS bin size. Otherwise Riemann integration of the PDOS will fail (in hind sight this is fairly obvious). Another solution to this problem would be increasing the smearing to artificially increase the width of the defect states.
Do I need to add Px,Py and Pz to get DOS for P orbitals?
Also I have 3 Platinum and 1Co Multilayers(1 atom per layer). Do I need to add all contribution from 3 Platinum atoms to get PDOS?
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