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msg-byu / enumlib

Derivative structure enumeration library
MIT License
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Failure when enumerate A1.2B0.8C1.4D0.6 #77

Closed zhongpc closed 5 years ago

zhongpc commented 6 years ago

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 commented 6 years ago

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 commented 5 years ago

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

glwhart commented 5 years ago

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

glwhart commented 5 years ago

@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.