标题: castep结构优化出错 [打印本页] 作者Author: biiio 时间: 2024-11-28 09:00 标题: castep结构优化出错 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
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WARNING: electronic minimisation did not converge when finding ground state.
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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