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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -32978.88212556     eV
Current free energy (E-TS)  =  -32978.89935616     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -32978.89074086     eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to zno_opt_3.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 18637 on host localhost.localdomain to cpu 5
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 7 pid 18639 on host localhost.localdomain to cpu 7
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 18634 on host localhost.localdomain to cpu 2
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 18633 on host localhost.localdomain to cpu 1
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 18636 on host localhost.localdomain to cpu 4
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 18632 on host localhost.localdomain to cpu 0
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 18635 on host localhost.localdomain to cpu 3
MPI_CPU_AFFINITY set to RANK, setting affinity of rank 6 pid 18638 on host localhost.localdomain to cpu 6
MPI Application rank 0 exited before MPI_Finalize() with status 1
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[ Last edited by gongjijun on 2010-5-20 at 16:53 ]
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