Error in calculate_finite_basis:

     previous calculation had total energy = -67255.75927671      eV

     and this calculation has total energy = -67255.74636706      eV

      => something has gone seriously wrong with minimiser

Checkpoint file cannot be written.

Error in calculate_finite_basis: total energies are not variational - aborting

Current trace stack:

calculate_finite_basis_corr

check_elec_ground_state

castep

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