hybrid DFT for bulk

Axel akoh... at gmail.com
Thu Jul 17 21:10:26 CEST 2008



On Jul 17, 3:04 pm, "sh ke" <san... at gmail.com> wrote:
> Hello, Dear All,
>
> Has anyone done a hybrid DFT, like pbe0, calculation for bulks, like Au?
> I did pbe0 and b3lyp calculations for bulk Au with a 4-atom unit cell
> but the result
> is a mess. Can anyone help?

two questions:

1) does your cp2k executable pass the regression tests?
2) have you considered the fact that gold is a metal?

axel.



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