Hi,
when I run the clusterexpand energy command inside a ATAT project folder, I get an error. It appears like the "end" keyword is not written to a separate line in allstr.out
0.000000 4.050000 4.050000
4.050000 0.000000 4.050000
2.025000 2.025000 0.000000
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.000000 0.000000 0.000000 Cu
0.000000 0.500000 0.000000 Cu
0.500000 0.000000 0.000000 Cu
0.500000 0.500000 0.000000 Mgend
and similar for other entries. The error message printed is
Unknown atom label: Alend
Unexpected vacancy
Please find attached a tar file with the files to reproduce. Steps to reproduce
Execute "clusterexpand energy" inside the project folder.
Cheers,
David