Hey everyone,
I’m having trouble with atom stacking using ATAT. My goal is to create atoms in x[112] y[110] z[111] directions to acquire a stacking fault The atoms in my structure are not stacking correctly—either they’re overlapping or there are gaps between them. I suspect it might be due to wrong lattice vectors or possible errors when converting coordinates. Has anyone faced this before or have any suggestions on how to fix it?
Here are my input files rndstr.in and sqscell.out
rndstr.in:
3.0 3.0 3.0 90 90 90 (pseudo lattice constant for testing)
1 1 2 (my desired vectors)
-1 1 0
-1 -1 1
0.5 0.5 0.0 A=0.5, B=0.5
0.5 0.0 0.5 A=0.5, B=0.5
0 0 0 A=0.5, B=0.5
0.0 0.5 0.5 A=0.5, B=0.5
sqscell.out:
1
2 0 0
0 2 0
0 0 2
I think that my problem lies within the lattice vectors specifically.
Thanks for any help!
Best,
Radko