[gpaw-users] Negative atom energies?

[Ask Hjorth Larsen]

Hi Yuelin

On Mon, 17 Jan 2011, Yuelin Li wrote:

> With the attached script I have atom energy for O, Ca and Mn at -2,0.2,-5.5, 
> are they right?

The best way to check that an atomic calculation is correct is to see that 
it gets the correct eigenvalues, e.g. by comparing them to the NIST 
all-electron database (link can be found on the gpaw atomic setup pages).

In general, please attach the output file also.

-5.5 seems rather lowish.

Regards
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