My Community

I noticed an older thread:

http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?3.306

admin said:
"the reason of this behaviour is that the
partial (and ONLY the partial ) magnetizations and
charge densities are not symmetrized before they are written to
OUTCAR. (the total charge density is, of course)
Therefore, the difference in the output stems from the difference
in the k-meshes which are generated:
if ISYM is switched off, the irreducible part of the Brillouin
zone is not determined, hence the k-points are spread all over
the 1st BZ, and the partial densities look symmetric, as they in fact are.
if ISYM is switched on, only the irreducible part of the BZ is filled
with k-points, but for the patrial charges no a-posteriori symmetrisation
is done (as should be and is in fact done for the charge densities).
Therefore, these partial quantities may differ slightly,
even for symmetry-equivalent atoms in a unit cell. "

I also compared the results with ISYM=0 and ISYM=1, and found the difference.
Is that mean we must set ISYM=0 while calculate Partial DOS?

you have to choose a setting in which the k-mesh spans the complete
BZ, not just the IBZ