标题: 优化FeOCl结构出错是什么原因 [打印本页] 作者Author: biiio 时间: 2025-6-11 11:31 标题: 优化FeOCl结构出错是什么原因 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
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WARNING: electronic minimisation did not converge when finding ground state.
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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