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金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1437.7
散金: 2
帖子: 242
在线: 87.4小时
虫号: 1166909
注册: 2010-12-10
性别: MM
专业: 化工热力学和基础数据

[求助] 错误信息

*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -10023.85275922    eV
Current free energy (E-TS)  =  -10023.88921077    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -10023.87098500    eV

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

Writing model to TiO2_rutile.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep

应该改什么相应的设置呢？

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