My Community

IN manual said that "The PROOUT file contains the projection of the wavefunctions on spherical hamonics centered at the position of the ions, and this information can be used to construct the partial DOS projected onto molecular orbitals"

my INCAR IS:
ENMAX = 270
SYSTEM = co
ISMEAR = -5
ALGO=V
LDOS:
LORBIT = 2 ; NPAR = 1
RWIGS = 0.77 0.73
workfunction:
IDIPOL=3
LDIPOL= .TRUE.
LVTOT = .TRUE.

and the partial PROOUT file is :

PROCAR lm decomposed + phase factor
# of k-points: 1 # of bands: 9 # of ions: 2

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 1.00000000

band 1 # energy -30.00539810 # occ. 2.00000000

ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.137 0.000 0.000 0.118 0.000 0.000 0.004 0.000 0.012 0.271
2 0.508 0.000 0.000 0.084 0.000 0.000 0.001 0.000 0.003 0.597
tot 0.645 0.000 0.000 0.202 0.000 0.000 0.005 0.000 0.016 0.868
ion s py pz px dxy dyz dz2 dxz dx2
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000

My question is which data will be used to ploting Projected density of states

if my apperception is correcte?

thanks !!

the LDOS will be weighted according to the partial charges, i.e. for the 2 ions according to the lines
1 0.137 ...
2 0.508 ....