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虫号: 5525038
注册: 2017-01-31
专业: 集成电路设计与测试

[求助] help me 已有1人参与

求助求助在用castep计算的时候出现了错误，，怎么办

*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy =  -3569.771509607    eV
(energy not corrected for finite basis set)

  ********************************************************
  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
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

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