Dear All,<br><br>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.<br><br>For the relevant ion in PBE0 I obtain:<br>
:EORB: 0.78998998<br>:EORB: 0.00187235<br><br>For DFT+U=5.5 J=1.2 (a U value comparable to that from PBE0)<br>:EORB: 3.50441505<br>:EORB: -2.13956456<br><br>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?<br>
<br>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?<br>
<br>Thanks,<br>David.<br><br>For PBE0:<br>Density matrix UPUP block, real part. L= 2<br> 0.72230 0.00000 -0.16986 0.00000 -0.20538<br> 0.00000 0.64110 0.00000 0.27822 0.00000<br> -0.16986 0.00000 0.76498 0.00000 -0.16986<br>
0.00000 0.27822 0.00000 0.64110 0.00000<br> -0.20538 0.00000 -0.16986 0.00000 0.72230<br> Density matrix DNDN block, real part. L= 2<br> 0.16036 0.00000 0.05754 0.00000 0.03920<br> 0.00000 0.19403 0.00000 -0.08197 0.00000<br>
0.05754 0.00000 0.11826 0.00000 0.05754<br> 0.00000 -0.08197 0.00000 0.19403 0.00000<br> 0.03920 0.00000 0.05754 0.00000 0.16036<br><br>For DFT+U:<br> Density matrix UPUP block, real part. L= 2<br>
0.75404 0.00000 -0.14997 0.00000 -0.18121<br> 0.00000 0.68074 0.00000 0.24823 0.00000<br> -0.14997 0.00000 0.79097 0.00000 -0.14997<br> 0.00000 0.24823 0.00000 0.68074 0.00000<br>
-0.18121 0.00000 -0.14997 0.00000 0.75404<br> Density matrix DNDN block, real part. L= 2<br> 0.16036 0.00000 0.05754 0.00000 0.03920<br> 0.00000 0.19403 0.00000 -0.08197 0.00000<br> 0.05754 0.00000 0.11826 0.00000 0.05754<br>
0.00000 -0.08197 0.00000 0.19403 0.00000<br> 0.03920 0.00000 0.05754 0.00000 0.16036<br><br>