[gpaw-users] Different energies for spin-polarized and spin-unpolarized calculations with Hubbard U

[Ole Jess Stausholm-Møller]

Hi Michael,
Yes there is a reason for the total energies to be different, although  
it is not a very good one. Around line 325 in gpaw/hamiltonian.py the  
contribution to XC is added like "Exc+=Eorb" this should be changed to  
"Exc += Eorb*2/nspins",
I will commit the changes to the gpaw trunk asap.
All the best
Jess Stausholm

Quoting Michael Walter <Michael.Walter at fmf.uni-freiburg.de>:

> Hi,
>
> is there a reason for different total energies when U is set between spin
> unpolarized/polarized for Sz=0 ?
>
> The orbital occupations and energies are the same, but XC energy
> contributions differ.
>
> The attached script provokes the error.
>
> Best,
> Michael
>
> --
> ------------------------------------------
> Michael Walter
> Address: Freiburger Materialforschungszentrum
>          Stefan-Meier-Straße 21
>          D-79104 Freiburg i. Br.
>          Germany
> Tel.: +49 761 203 4758 and +49 761 203 7695
> Fax: +49 761 203 4701
> email: Michael.Walter at fmf.uni-freiburg.de
> www: http://omnibus.uni-freiburg.de/~mw767
>