Hello Mat,

there should be no reason why ADF should not start when you include
some metal atoms
as model for a surface; when it works for the organic molecule, it
surely will run
also for other systems.

Therefore, I suspect that there may something else going on; for
instance, there
might be a mismatch between the symmetry (on input) and the Atoms
block; some basis
set you entered may be not present; ..; BUT, all these things are
properly referred
to in the output. Please have a look at it, and see what it says about
why it is
not running.

If you still have these problems, or can't figure out what the output
mentions as
reason for the not-running of the job, please send a mail to
support_at_scm.com ;
after all, that's what they are there for. ;-)

On May 24, 2005, at 10:17 PM, Mathew M. Maye wrote:

> I'm writing the list to a get a general consensus on ADF, its
> obviously a great product and I am just getting started in
> computations. I am interested in doing density functional
> calculations for metal surfaces upon the adsorption of some simple
> molecules (e.g. CO). There are many ways to do this but I am
> interested if such calculations are possible utilizing a single or
> dual processor machine (no cluster) with ADF. Right now I have a demo
> version and it works great for simple organic molecules, but seems to
> not even start a calculations when I put a few metal atoms as a model
> surface. It is currently running on a P4 (2.8 ghz + 512) and the
> machine in the future will be dedicated to ADF calculations. Any
> suggestions for a beginner?

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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-05-25 09:15:58