Have you implemented this for periodic slab?

J-Fabila / MolecularAdsorption

This is a C-Bash code to generate initial configurations for the study of adsorption of molecules in metallic clusters

GNU General Public License v3.0

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Have you implemented this for periodic slab? #3

Open abhirup86 opened 3 years ago

abhirup86 commented 3 years ago

Hi, I found your Molecular Adsorption tool very useful for cluster PES, it's really awesome. Do you know how to convert it to the case of a periodic slab rather than a cluster? Or have you done that already?

Abhirup

J-Fabila commented 3 years ago

Hi, I dont have a version for periodic slab, but wouldn't be difficult to adapt this code to do that. How to convert it depends on the type of cell that you want to use. In the cluster version are used spherical coordinates around the cluster, in a periodic slab version would be necessary to change the spherial coordinates part to a "cell-coordinates". Let me know if you want to collaborate or something like that.

Regards, Jorge

abhirup86 commented 3 years ago

Hi Jorge,

Thanks for the message. I was thinking of building a tool based on the existing package. I would love to discuss more it.

Abhirup

J-Fabila commented 3 years ago

Sure! Please let me know any matter.

Regards, Jorge