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kele1988

铜虫 (初入文坛)

[求助] 使用MS的castep进行几何优化,错误如下,麻烦大家指导怎么解决,不胜感激!

Writing model to 280396_Ta2O5_fine.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Default messages will be used.
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: 找不到指定的模块。
OMP: Info #3: Defa
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kele1988

铜虫 (初入文坛)

引用回帖:
2楼: Originally posted by css8170 at 2012-11-10 10:16:05
Error in geom_get_forces - electronic_minimisation of current_cell failed
可能是在默认的迭代次数(100次)里,自洽计算不收敛,可适当增加迭代次数,如果还不行,则可能是模型有问题。

那如果需要改变参数,应该改变哪些参数才能使收敛加快啊?怎么改变?调大或调小?
3楼2012-11-10 13:42:58
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css8170

木虫 (正式写手)

【答案】应助回帖

感谢参与,应助指数 +1
Error in geom_get_forces - electronic_minimisation of current_cell failed
可能是在默认的迭代次数(100次)里,自洽计算不收敛,可适当增加迭代次数,如果还不行,则可能是模型有问题。
2楼2012-11-10 10:16:05
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