[Pw_forum] energy for H atom

Paolo Giannozzi giannozz at democritos.it
Wed Jan 16 16:56:03 CET 2013

On Wed, 2013-01-16 at 10:28 +0200, Helen Eisenberg wrote:

>       from electrons : error #         1
>       charge is wrong: smearing is needed
> [...] Why is this error occurring?

why exactly I don't know (one should have a look at the exact options
and at what exactly the code does) but I know for sure that this happens
when you try to treat a metallic system, or one that has a degenerate
HOMO, as an insulator. You need to treat it as a metal (i.e. with a

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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