[CPMD-list] Goedecker BLYP

[Juerg Hutter]

Hi

> Hi,
>
> For a single point calculation of 10 atom organic molecule within CPMD,
> using Goedecker BLYP pseudos and relatively large box I get KS energy about
> 50 Hartrees.
>
> An all electron calculation using BLYP functional within Gaussian98 yields
> KS energy about 189 Hartrees.

You can't compare total energies of all-electron and pseudopotential
calculations.
>
> I am sure that Gaussian calculation is OK.
>
>
> Please help me - where things might have gone wrong with CPMD?
>
> Are there  benchmark calculations comparing CPMD energy results with
> all-electron calculations
> for molecules?

See for example the papers
PRB 58 3641 (1998)
PRB 54 1703 (1996)

regrads

Juerg Hutter


>
>
> Thanks
>
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