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注册: 2018-06-22
专业: 半导体晶体与薄膜材料

[求助] MS的CASTEP优化原子间距离报错

MS的CASTEP优化金属氧化物晶胞结构的时候没有问题，但是等到优化原子间距离时就会报错，下面是CASTEP文件信息
增加SCF次数，增加迭代次数，增加截止能，减少charge。更换k值都试过了，还是不行，一直显示下面这些信息。
我这是导入的cif文件优化的，求大佬解答

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

Current total energy =  -64296.31673514    eV
(energy not corrected for finite basis set)

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

Writing analysis data to findit__0_0_2_.castep_bin

Writing model to findit__0_0_2_.check

Overall parallel efficiency rating: Satisfactory (60%)

Data was distributed by:-
G-vector (5-way); efficiency rating: Satisfactory (60%)
k-point (2-way); efficiency rating: Excellent (99%)
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
[mpiexec@LAPTOP-BMDIP119] ..\hydra\utils\sock\sock.c (420): write error (Unknown error)
[mpiexec@LAPTOP-BMDIP119] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 792, error 10093

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