Hi,

I have integrated the total DOS of a system up to the Fermi Energy and got the expected valence electrons. But when integrating the Partial DOS (PDOS) for each atom and summing these, the value is much less.

I notice from https://www.researchgate.net/post/What_is_the_difference_between_LDOS_and_PDOS_and_how_to_visualize_these_using_VASP2 and https://www.vasp.at/forum/viewtopic.php?f=3&t=306 that this is an ongoing issue due to the estimation of the unit cell in the DOSCAR, this is related to RWIGS, but increasing these may be unphysical and doesn't seem to correctly normalise the PDOS.

See current case of MASnI3 Perovskite calculation with spin orbit coupling, I have also noticed this effect in non-soc calculations:

Unit Cell Volume : 236.98A^3

Unit Cell Volume in DOSCAR : 19.75A^3 (This is 12x smaller than the correct value, for 12 atoms in system.)

Integrating the Total DOS in DOSCAR = 50

Sum of the Integral the PDOS for each atom ~ 36

This can be seen in the dos.pdf (analysed in Python) and dos_excel.png (analysed in excel) attached whereby the Total DOS given by DOSCAR is larger than the sum of the PDOS. The bandstructure (attached) and DOS look reasonable other than this effect.

Is there a way to get the correct magnitude for PDOS? As I would like to get a valid integration each available orbital, for example integrating Sn's p orbitals in the system.

Any help would be appreciated!

Cameron