用MS中的Castep模块
在优化Pd(110)面时失败了，请各位大神指教一下。
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy =  -10394.75211044     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


set up.PNG



basis.PNG



scf.PNG



k point.PNG



potentials.PNG 返回小木虫查看更多