[gpaw-users] water adsorption at various metals

[Vladislav Ivanistsev]

They were PBE or PW91. Numbers of layers over 3 and also k-points over 4.
However, in one article comparable settings were used: 3 layers and
k-points 3 or 4. Recently I've been looking for this reference, but could
not find it.

2011/12/21 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>

> On 12-12-2011 15:57, Vladislav Ivanistsev wrote:
>
>> By trying to calculate a single water molecule adsorption at Pt slab, I
>> could not get a desirable value of approximately -0.3 eV, which comes from
>> works of Michaelides, Blanco et al, Meng etc.
>>
>
> Are they also using RPBE?  What orientation of the water molecule do they
> use?  Are your numbers converged with respect to number of k-points and
> number of layers?
>
> Jens Jørgen
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20111227/45e88a73/attachment.html