How can i calculate 1-dimension structure?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Prof. Dr. A. van de Walle,

I am very sorry to disturb you, but I have something confused me when i use ATAT package.

After carefully study "ATATM-bM-^FM-^RHow To" column, i can now do some interesting work preliminarily. Thank you for your outstanding work!

Now, i can make maps to search for clusters in 3-dimension (bulk material) and 2-dimension (layered structure, add -2d flag), while the question is how can i use this package to compute 1-dimension materials? Such as carbon nano-tube (CNT), which just expand the unitcell in one dimension. Should i modify somewhere in code?

Thank you for your patiences
Best Regards,
Ma

2

It is really only the supercell enumeration routine that has to be changed. If you do

cd atat/src
grep 2D *.hh *.c++

Most of these lines are just to propagate the flag do2D flag.
The only real change is to provide a find_supercells_1D routine in findsym.c++ and findsym.hh

You might want to re-define the do2D flag as donD=1,2,3 depending on the dimension.

3

Thank you very much for your kind reply!

To read these codes and make proper changes are beyond my reach. Could you please tell me where should i modify if it’s convenient for you?

Best wishes!

4

Just make a copy of the routine find_supercells_2D in findsym.c++ and findsym.hh and call it find_supercells_1D. Then change that - it should not be too difficult.