[交流] 【求助】castep优化结构出现这样的错误如何解决

Error reading wavefunction coefficients from file in wave_restore
Current trace stack:
wave_restore
geom_extrapolate
geom_BFGS
geometry_optimise
castep

This or similar messages means that CASTEP was attempting to read a continuation file but the read failed. This is commonly because the .check file is truncated or corrupt. The wavefunction coefficients are fairly far down the file, after the parameters and cell data, and if the read got that far before failing, it is likely that the file was truncated. This can happen if the previous CASTEP run crashed or was killed while writing the .check file. Check to see if the file size is consistent with any similar .check files you may have.