UT theoretical chemistry code forum

Yes you're right that it will take some work to learn how to use eon.

For example I can't find a description that tells me how to run the examples. I've tried ./init but this just gives me the config.ini and rectant.com files. If I copy the client executable to the run folder and type ./client it ...

Dear Graeme,

Thanks for the reply. I'll take a look at the examples and see how things work.

I have potentials for all of the two body and four body interactions in my material so I'll give these a try.

Thanks again,

Chris.

I had a look at the eOn code website and downloaded the source code but it isn't clear to me how it works.

Does it wrap around another code and just direct which structures to search with? If so how do I direct it to call the code? If not then how do I supply it with information about the material ...

Dear All,

In our group we look at lithium diffusion with atomistic potentials using NEB to get the activation barriers and MD to look at the diffusion.

We would like to use DFT to get the barriers but DFT-MD is not practical to look at the diffusion. Your aKMC code looks ideal for our purposes ...