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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy =  -10394.75211044     eV
(energy not corrected for finite basis set)

  ********************************************************
  Warning: electronic minimisation did not converge during
           finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

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set up.PNG


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basis.PNG


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scf.PNG


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k point.PNG


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potentials.PNG
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