Failure when enumerate A1.2B0.8C1.4D0.6

[zhongpc]

When using pymatgen EnumlibAdaptor to enumerate A1.2B0.8C1.4D0.6 with {A: 6/10, B: 4/10} and {C: 7/10, D: 3/10}. It results an error:

At line 815 of file labeling_related.f90
Fortran runtime error: Index '1' of dimension 1 of array 'vslabels' outside of expected range (1:0)

But it runs well for composition A_1.2B_0.8C_1.2D_0.4 with {A: 6/10, B: 4/10} and {C: 8/10, D: 2/10}.
and A_1.2B_0.8C_1.8D_0.2 with {A: 6/10, B: 4/10} and {C: 9/10, D: 1/10}. I can get the right composition but cannot increase D to 3/10.

Thanks

[zhongpc]

At line 815 of file labeling_related.f90
Fortran runtime error: Index '1' of dimension 1 of array 'vslabels' outside of expected range (1:0)

Error termination. Backtrace:
#0 0x10b72557c
#1 0x10b726285
#2 0x10b72662a
#3 0x10b5fa763
#4 0x10b5fe0ce
#5 0x10b616379
#6 0x10b688cf1
#7 0x10b688d2e

[glwhart]

@zhongpc Could you send your struct_enum.in file for this?

[glwhart]

Or tell us the input that pymatgen uses? So that we can try and debug?

[glwhart]

@zhongpc If you can give us input so that we can test, we will reopen this. Until then, I'm going to close the issue.