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

[Michael Walter]

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
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