How to fix the index error (IndexError: too many indices for array)

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To Whom It May Concern:

I used this command to run AUTOCAS and got an error during DMRG calculation.

python3 -m scine_autocas --xyz_file twist_rings.xyz --basis_set DEF2-TZVP --plot --interface Molcas

The error message says:

IndexError: too many indices for array: array is 0-dimensional, but 1 were indexed

Please find the coordinate file and standard output and err files in the attachment.

job-err.log job-output.log twist_rings.xyz.log

How to fix this problem?

Thanks!