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

[Michael Walter]

Dear Ole,

2011/1/13 Ole Jess Stausholm-Møller <jsm at phys.au.dk>

> 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.
>

thanks, that sounds good. Then I conclude that my fix (r7515) was correct.
Do you agree ?

Best,
Michael

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<http://omnibus.uni-freiburg.de/%7Emw767>
> >
>
>
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-- 
------------------------------------------
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
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