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Error: SCF iterations not converged in   50 iterations       DELTE =  -5.000000000000000E-003
Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation  Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
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   Message: DMol3 job failed
   Error: DMol3 exiting
   Error: SCF iterations not converged in  100 iterations
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