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

Open cdc221144 opened this issue 2 years ago • 1 comments

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}'

cdc221144 avatar Apr 28 '22 12:04 cdc221144

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).

bpuchala avatar Jul 12 '22 13:07 bpuchala