quantum espresso 里面的problems computing cholesky报错

最新推荐文章于 2025-03-17 06:29:59 发布

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最新推荐文章于 2025-03-17 06:29:59 发布

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在使用Quantum Espresso进行量子计算时，遇到'problems computing Cholesky'错误，该错误通常发生在计算规模较小但使用过多核的情况下。通过减少分配给任务的核数，例如将#SBATCH --ntasks-per-node=32改为SBATCH --ntasks-per-node=8，可以解决这个问题。此解决方案适用于在高性能计算平台上的类似计算任务。

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quantum espresso 里面的problems computing cholesky报错

在跑很小的体系，比如11的石墨烯，或者11*1的单质铁的时候，qe计算报错：
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (22):
problems computing cholesky
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%