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1988gaochao

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 120
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虫号: 1680559
注册: 2012-03-10
专业: 结构陶瓷

[求助] 我在MS计算声子时遇到这个问题，请问高手们这个怎么解决？

95  -1.12614406E+004                -5.09287173E-003    484.42  <-- SCF
   96  -1.12614151E+004                -2.12562616E-003    489.48  <-- SCF
   97  -1.12614240E+004                   7.44948721E-004    494.53  <-- SCF
   98  -1.12614497E+004                   2.14035386E-003    499.47  <-- SCF
   99  -1.12614084E+004                -3.44222360E-003    504.50  <-- SCF
100  -1.12614935E+004                   7.09406969E-003    509.48  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy =  -11261.49353069    eV
(energy not corrected for finite basis set)

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

Writing model to 33.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。

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