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  1. You need to have a terminal connection to the server.
  2. You need to be in the same directory as the input file.

Submit the job using 12 cpus8 CPUs:

jsub -np 8 12cry cry Sr5Sr5_BO3_3H_PBE0_TZVP_opt.d12


CRYSTAL always prints out a warning when the optimization converges immediately. From the MAX GRADIENT and RMS GRADIENT values we can see that we indeed are appear to be in a stationary point. The nature of the stationary point can be confirmed with a harmonic frequency calculation. Spoiler alert! In this case, the optimization ended in a true local minimum.

The predicted band gap of this insulating material is relatively large (7 eV).