标题: 用Atomistix ToolKit（ATK)优化分子结构，出现这个错误，有知道怎么解决的吗？ [打印本页] 作者Author: 喜欢学习 时间: 2021-11-15 20:06 标题: 用Atomistix ToolKit（ATK)优化分子结构，出现这个错误，有知道怎么解决的吗？ (, 下载次数 Times of downloads: 14)
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作者Author: 喜欢学习 时间: 2021-11-15 20:07
这是完整的错误信息：
** Back Engine Exception : Diagonalization error, overlap matrix not positive definite. This may be caused by atoms that are too close to each other or situated in equivalent positions, or a too low value of interaction_max_range. Check the configuration, basis set and/or try to increase the interaction_max_range.
** Location of Exception : eigensolutions.cpp:1883 作者Author: 喜欢学习 时间: 2021-11-15 20:19 (, 下载次数 Times of downloads: 3)
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作者Author: sobereva 时间: 2021-11-15 23:13
喜欢学习 发表于 2021-11-15 20:07
这是完整的错误信息：
** Back Engine Exception : Diagonalization error, overlap matrix not positive ...