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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -7016.841410360     eV
Current free energy (E-TS)  =  -7016.922876127     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -7016.882143243     eV

  ********************************************************
  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
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
  ********************************************************
  Warning: electronic minimisation did not converge during
           finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
MPI Application rank 1 exited before MPI_Finalize() with status 1

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[ Last edited by mengsk on 2009-1-17 at 14:17 ]
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PS: Convergence failed when doing finite basis set correction

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[ Last edited by ÐÄÄþ on 2009-1-17 at 09:59 ]
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wuchenwf(½ð±Ò+2):xiexieÌÖÂÛ 1-18 21:05
*Warning* max. SCF cycles performed but system has not reached the groundstate
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