我計算石墨烯和無機鹽復合材料的幾何優(yōu)化顯示警告報錯 迭代次數(shù)設(shè)置10000 Quality設(shè)置的Medium 截止能量是10  SCF cycle設(shè)置的100

99  -3.51644209E+004 -4.28193440E-001   6.34747743E-005   15330.66  <-- SCF
100  -3.51644237E+004 -4.28468963E-001   4.19805060E-005   15458.44  <-- SCF
------------------------------------------------------------------------ <-- SCF

*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -35163.90101076     eV
Current free energy (E-TS)  =  -35164.42373937     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -35164.16237507     eV

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

Writing analysis data to FUHE-1.castep_bin

Writing model to FUHE-1.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep

求各位大神幫幫忙 本人MS純新手一個

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