Unknown atom label

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi there, I’m a new user of the ATAT program, and I’m really sorry for the basic problem that I have. I’m trying to extend the LiMn2O4 structure with 0.5 vacancy on the Li site after extending to a 2x1x1 supercell, but I got an error “Unknown atom label: Li,Vac” after running the command “corrdump -noe -2=3 -3=3 -4=0 -rnd -l=lat.in -s=conc.in > tcorr.out”. I also attached the input file that I used.
conc.in (3.2 KB)
lat.in (1.8 KB)

Really appreciate your help.

2

I suspect the problem is on the line:
0.083238219 0.9580229500 0.166840240 Li,
in conc.in
(There is an extra coma at the end)

3

Thank you Professor Axel for the reply, but unfortunatelly, I still got the similar error (Unknown atom label: Li) after deleting the extra comma.

4

I believe your files have windows-like end-of-lines. To fix this you can use:

fixeol -u lat.in
fixeol -u conc.in
5

Thank you very much for your help, Professor Axel. It fixed my problem.