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liang7035

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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -429.2069682116     eV
Current free energy (E-TS)  =  -429.3123849790     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -429.2596765953     eV

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

Writing model to 3D_Atomistic.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
MPI Application rank 1 exited before MPI_Finalize() with status 1

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liang7035(½ð±Ò+1):лл²ÎÓë
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liang7035

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Originally posted by fanchen021 at 2010-12-08 10:02:45:
Spin polarized ¹´ÁËû£¿

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liang7035

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Originally posted by fanchen021 at 2010-12-08 10:06:32:

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