castep结构优化出错

biiio

对单胞进行截断能和K点测试之后，用相同的参数跑超胞，能量曲线只有1个点，目前先调了smearing在试,还有什么解决方法吗？
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -91725.40080234     eV
Current free energy (E-TS)  =  -91725.68415289     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -91725.54247761     eV

(SEDC) Total Energy Correction : -0.135556E+02 eV


Dispersion corrected current total energy*, Ecor    =  -91738.95638132     eV
Dispersion corrected current free energy* (Ecor-TS) =  -91739.23973187     eV
NB dispersion corrected current est. 0K energy* (Ecor-0.5TS) =  -91739.09805659     eV


* not corrected for finite basis set


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


Writing analysis data to supercell.castep_bin


Writing model to supercell.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
[mpiexec@WIN-DHLJMEEHJ4Q] ..\hydra\utils\sock\sock.c (420): write error (Unknown error)
[mpiexec@WIN-DHLJMEEHJ4Q] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 600, error 10093

Dreamcometure

我也是这样，显示结构优化成功，但是能量曲线只有一个点，我猜测是因为castep算的是周期性结构，超胞之后还是一样的结构，所以超胞之前优化好的就不用优化了