I am trying to optimize a surface with molecule on top.
I got this error , I ran agin and I got another error but still no convergance .. any clue ?
Current total energy, E = -107260.9694330 eV
Current free energy (E-TS) = -107261.8954569 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -107261.4324450 eV
(SEDC) Total Energy Correction : -0.323201E+03 eV
Dispersion corrected current total energy*, Ecor = -107584.1705741 eV
Dispersion corrected current free energy* (Ecor-TS) = -107585.0965979 eV
NB dispersion corrected current est. 0K energy* (Ecor-0.5TS) = -107584.6335860 eV
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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:
castep_calculate_finite_basis_corr
check_elec_ground_state
castep_find_groundstate
castep
Abort(1) on node 3 (rank 3 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0