I have seen that there is significant difference between the total DOS of the system and PDOS of the system. The intensity of TDOS is found to be higher than the intensity of PDOS (after addition of projected density of states). Why?
Secondly, I have found that the magnetic moment in OSZICAR is not consistent with the value of magnetic moment given in the OUTCAR. The value of magnetic moment given in OSZICAR is always larger than that of OUTCAR. Why?
Thirdly, which value of magnetic moment is correct one?
Can we calculate magnetic moment from the difference of spin up and spin down DOS? If yes, then how can we calculate magnetic moment from DOS?
Hi Muhammad,
To obtain PDOS, a projection on spherical harmonics is done. In this procedure, you lose part of the information. So, the sum of the parts is lower than the whole DOS, which contains the correct information (the integral of the occupied bands is the number of electrons of the system).
I am sorry, but I do not work with magnetic systems, so I am not sure about your other questions.
Hope it helps,
Fernando
Hi Muhammad
Fernando is right in matter of TDOS and PDOS difference.
I just would add some infomation on magnetic moments. The value of magnetic moment that you have in OSZICAR is the total magnetic moment of the cell obtained from summation overall space. OUTCAR contains magnetizations obtained form an integration of the spin densities in the atomic spheres with given radii r=RWIGS. Due to the fact that the total volume of spheres is not equal to the volume of the cell, these values (given in OUTCAR and OSZICAR) is not equal to each other. I think the correct total value is given in OSZICAR. You also can use the Bader code to obtain correct magnetic moments in each atom.
The difference of spin up and spin down DOS can give you spin pollarization only. If you devide this difference as (up-down)/(up+down) you get spin polarization in %.
I will try Bader code to get correct magnetic moment on individual atom. Is the method/procedure of Bader code is same for the calculation of magnetic moment as that of charge transfer calculation?
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