Can anybody provide me coordinate file for MgO/Ag(100) surface for DFT calculations?

Matt W mattwa... at gmail.com
Fri Feb 9 12:51:02 CET 2018


Hi,

typically asking for coordinate files on this forum isn't going to be very 
useful, it is more for discussing the actual mechanics of running CP2K.

That said, I've tried to upload a file that contains a MgO/Ag model. This 
comes with no guarantee of correctness etc, but should show you what the 
structure looks like.

What I wanted to say was be _extremely_ careful with basis sets for this 
system. DZVP is not good. Try the new TZV2P molopt basis sets and see how 
they perform vs the literature. Also pick a vdW functional carefully.

Matt

On Friday, February 9, 2018 at 10:45:08 AM UTC, Rizwan Nabi wrote:
>
> Dear CP2K users
>
> I want to do some DFT and Ab-initio calculations of certain materials on 
> MgO surface adsorbed on Ag(100) surface. Can anyone please help me to get 
> the coordinate file of the MgO on Ag(100) surface?
>
>
>
> Regards Rizwan
>
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