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fagege2010

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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -31296.82674049     eV
Current free energy (E-TS)  =  -31296.99898255     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -31296.91286152     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
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 Application rank 0 exited before MPI_Finalize() with status 1
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bingmou(½ð±Ò+1): ¸Ðл½»Á÷£¡ 2011-04-20 22:19:01
fagege2010(½ð±Ò+1): 2011-04-21 09:58:09
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sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-04-23 12:20:13
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Originally posted by fagege2010 at 2011-04-21 09:58:48:
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