Comments (3)
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
from molecularadsorption.
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
from molecularadsorption.
Sure! Please let me know any matter.
Regards, Jorge
from molecularadsorption.
Related Issues (3)
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from molecularadsorption.