感觉图可能有点看不清楚,文字部分是
Writing analysis data to Mo1S2______601647______P63_MMC.castep_bin
Writing model to Mo1S2______601647______P63_MMC.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 0,
感觉图可能有点看不清楚,文字部分是
Writing analysis data to Mo1S2______601647______P63_MMC.castep_bin
Writing model to Mo1S2______601647______P63_MMC.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 0,
重装