Cluster expansion to find antiferromagnetic ground state

Dear all,

I am using an enumeration algorithm (GitHub - msg-byu/enumlib: Derivative structure enumeration library) to find possible spin configurations for a given antiferromagnetic structure. The idea is to use cluster expansion to find the most stable structures. In the case of such antiferromagnetic structures I introduce custom “kinds”. For example in the case of Ni I introduce Ni1 atoms (Ni atom with spin up) and Ni0 atoms (Ni atom with spin down). Therefore, I was wondering whether it is possible to use ICET in this case. Especially, whether such “custom kinds” are supported.

Thanks a lot in advance.

Hi @t-reents,

You should be able to do this by simply choosing any two elements from the periodic table to represent Ni0 and Ni1 (perhaps Na and Nb would be easy to remember :slightly_smiling_face:). Icet doesn’t care about the chemical species involved, only whether they are different or not.

Of course, this would be a possibility. Thank you :slight_smile: