[gpaw-users] Ru PAW setup for adsorption energy of nitrogen on Ru(0001)

[Marcin Dulak]

Hi,

On 11/28/2014 02:03 PM, Anna Garden wrote:
> Hi all,
>
> I am a new user of GPAW and am in the process of replicating some old 
> results from Dacapo of various nitrogen species adsorbed on a Ru(0001) 
> surface. However, I found on the to-do list 
> (https://wiki.fysik.dtu.dk/gpaw/devel/todo.html) that there may be a 
> problem with the Ru setup for calculating adsorption energies of N on 
> Ru(0001). Can anybody tell me whether this has been resolved and if so 
> point me to the best Ru setup for this system?

actually it's the Dacapo result that was incorrect (see 
https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002955.html).
The Dacapo adsorption energies calculated using the old Vanderbilt Ru 
(and few other elements: Li, Mo, Ru, Pd, Te, Ba - see the attached plot) 
are generally incorrect
(i mean more than 0.2 eV error), while Dacapo itself was a fine program. 
If you want to use ultrasoft pseudopotentials i can recommend the new 
Vanderbilt ones
(http://www.physics.rutgers.edu/gbrv/ - available for example for the 
Espresso code, but i believe they cannot be used in Dacapo).

This problem with Ru in GPAW has been fixed in the 0.9 release of the 
setups (Ru with semicore states), but the todo list got not updated (i 
have fixed the note).
This directory 
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test/big/Ru001 contains 
the relevant scripts to demonstrate
the problem with the old (0.8 release) non-semicore Ru setup.

Best regards,

Marcin
>
> Best regards,
>
> Anna Garden
>
>
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