优化FeOCl结构出错是什么原因

biiio

目前试着增加空带和调整charge了，scf圈数也增加了，但仍旧报错
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E     =  -62106.58152593     eV
Current free energy (E-TS)  =  -62106.63471284     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -62106.60811938     eV

(SEDC) Total Energy Correction : -0.143019E+02 eV

Dispersion corrected current total energy*, Ecor    =  -62120.88340873     eV
Dispersion corrected current free energy* (Ecor-TS) =  -62120.93659564     eV
NB dispersion corrected current est. 0K energy* (Ecor-0.5TS) =  -62120.91000218     eV

* not corrected for finite basis set

  ****************************************************************************
  WARNING: electronic minimisation did not converge when finding ground state.
  ****************************************************************************

Writing analysis data to 489.castep_bin

Writing model to 489.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
[mpiexec@WIN-6FFQDPH6LD5] ..\hydra\utils\sock\sock.c (420): write error (Unknown error)
[mpiexec@WIN-6FFQDPH6LD5] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 592, error 10093