[Wien] Meaning of EORB

[David Tompsett]

Dear All,

I am trying to understand the meaning of the :EORB terms that are printed in
the scf file. Specifically I am trying to compare results between DFT+U and
on-site PBE0.

For the relevant ion in PBE0 I obtain:
:EORB:   0.78998998
:EORB:   0.00187235

For DFT+U=5.5 J=1.2 (a U value comparable to that from PBE0)
:EORB:   3.50441505
:EORB:  -2.13956456

Firstly, why are there separate values for each spin? I though they had spin
off-diagonal Hund's contributions and so there should be just one value?

Secondly, why are the values from PBE0 so different to those from DFT+U. The
F^0 Slater integral was 24 eV which is 6eV if we multiply by 25%. Therefore
I don't understand why things are so different since the density matrix is
similar in both cases (see below). Is it because we are yet to subtract off
double counting corrections etc?

Thanks,
David.

For PBE0:
Density matrix UPUP block, real part.  L= 2
         0.72230  0.00000 -0.16986  0.00000 -0.20538
         0.00000  0.64110  0.00000  0.27822  0.00000
        -0.16986  0.00000  0.76498  0.00000 -0.16986
         0.00000  0.27822  0.00000  0.64110  0.00000
        -0.20538  0.00000 -0.16986  0.00000  0.72230
 Density matrix DNDN block, real part.  L= 2
         0.16036  0.00000  0.05754  0.00000  0.03920
         0.00000  0.19403  0.00000 -0.08197  0.00000
         0.05754  0.00000  0.11826  0.00000  0.05754
         0.00000 -0.08197  0.00000  0.19403  0.00000
         0.03920  0.00000  0.05754  0.00000  0.16036

For DFT+U:
 Density matrix UPUP block, real part.  L= 2
         0.75404  0.00000 -0.14997  0.00000 -0.18121
         0.00000  0.68074  0.00000  0.24823  0.00000
        -0.14997  0.00000  0.79097  0.00000 -0.14997
         0.00000  0.24823  0.00000  0.68074  0.00000
        -0.18121  0.00000 -0.14997  0.00000  0.75404
 Density matrix DNDN block, real part.  L= 2
         0.16036  0.00000  0.05754  0.00000  0.03920
         0.00000  0.19403  0.00000 -0.08197  0.00000
         0.05754  0.00000  0.11826  0.00000  0.05754
         0.00000 -0.08197  0.00000  0.19403  0.00000
         0.03920  0.00000  0.05754  0.00000  0.16036
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