I am a newbie to ATAT. I looked into manual but could not anything on using ATAT for two dimensional (2D) materials. While ago, when I started using ATAT I was successful implementing it for 3D materials, alloys etc.! However, I could not find any option to force ATAT to search for clusters in just 2D (in-plane) as in 2D materials, rather than trying to expand the unitcell in all three dimensions (change the volume of the unitcell) to predict new structures as it normally does.
My issue appears when I try to use maps command (or automated "pollmach runstruct_vasp" command) in a 2D material (like Li in graphene), ATAT predicts a few structures and then stuck and unable to predict more.
Any help/comment or clue is highly appreciated,
Regards
Note that maps has a -2d option!
Just make sure that your artificial 3rd dimension has a long lattice parameter so that no clusters will be generated along that direction.
It’s not a perfect solution but may help you get there.
Dear Prof. van de Walle,
I tried to use ATAT to generate different carbon sheets using ‘maps -2d’. It generates a structure for me, but when I run ‘runstruct_vasp &’ in that directory, the vasp calculation is not initiated. It just gets stuck at the very same structure. Here are my lat.in and vasp.wrap files. i am unable to figure out where I have gone wrong. I would be grateful if you could help me out.
I suppose that you are using the ATAT to do cluster expansion for the graphene in 2D dimension? I am trying to figure our why do you set the possible atoms of atom position 1 in the lat.in file for two identical atoms C, C? In my opinion, this should be set like two different types of atoms, like A, B.