hybrid DFT for bulk

molecule san... at gmail.com
Fri Jul 18 23:01:31 CEST 2008


1) The executable did pass the tests. I compiled cp2k using both pgf90
and ifort10.1 and the results are pretty close to each other.
2) What's wrong with metals in cp2k and why the Ex is so abnormally
huge?

-molecule

On Jul 17, 3:10 pm, Axel <akoh... at gmail.com> wrote:
> 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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