How to use CE

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Alex and all ATAT users,
I want to use CE to describe the hydrogen in the tetrahedral sites of BCC structure,but I have no idea for this problem ,I don’t know how to start .Could you help me solve my problem?Thanks in advance.
Best,
Myra

2

Dear Alex and all ATAT users,
To describe the environment of the intersitial sites in the BCC alloy(a 333 supercell ),I want to use the cluster expansion ,but how to write the lat.in?(In the lat.in I’m confused about the describe of the hydrogen added to the interstitial sites )

Hope you can give me some suggestions.Thanks.

Myra

3

Hello Myral,
You might firstly read the ATAT mannual which presenting the way write the lat.in.