[gpaw-users] Positive total energies with B3LYP XC

[Georg Kastlunger]

Dear Mailing-list,

I have tried to do some LCAO calculations with a B3LYP XC potential.
Unfortunately the calculations lead to completely unreasonable results,
meaning that the total energies which I get are postitive.
I've tried the calculations for a few test system too (like H2,NH3,
etc.), but all of these calculations lead to the same trend.
LCAO with PBE results in negative values as expected.

I attached an output file of a calculation done on NH3, I hope this
helps to show you my problem.
As you might see the largest positive energy value is related to XC.

Does anyone know where this error could come from? I am using a
gpaw-0.8.0.8092, does anyone know if the version could be the problem?

Best Regards
Georg



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