标题: qe matdyn.x报错Error in routine frc_blk (1): wrong total_weight求助 [打印本页] 作者Author: 羊羊狗超人 时间: 2025-2-8 17:34 标题: qe matdyn.x报错Error in routine frc_blk (1): wrong total_weight求助 本帖最后由 羊羊狗超人 于 2025-2-12 15:28 编辑
各位老师好，我最近使用qe进行声子计算，在matdyn.x模块遇到报错：
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine frc_blk (1):
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
有趣的是，这个报错是在我消除虚频的过程中，某次高精度结构优化后出现的，在之前的计算中matdyn.x都给出了（自以为）合理的结果，是否可能和结构信息有关？
在网上找到了一些帖子，但貌似没有一个给出了十分有效的解决方案，不知道有没有曾经解决过这个问题的老师分享一下解决方法。
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