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I enumerated the structures in the specified range, and then failed to submit. #236

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cdc221144 opened this issue Apr 28, 2022 · 1 comment
Open

I enumerated the structures in the specified range, and then failed to submit. #236

cdc221144 opened this issue Apr 28, 2022 · 1 comment

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@cdc221144
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cdc221144 commented Apr 28, 2022 •
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Hello, I failed to submit the calculation after enumerating the structures with the specified range. Can casm optimize the structures with the specified atomic number?
Here are the commands I enumerated.Hope to get help, thank you！
casm enum --method ScelEnum -i '{"min": 9,"max": 9}'
@bpuchala
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I'm sorry, I don't understand this question. ScelEnum enumerates supercells. Then another step such as casm enum -m ConfigEnumAllOccupations --all is needed to enumerate configurations (occupational orderings) in the generated supercells (in this case --all means all generated supercells).

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@bpuchala @cdc221144