deepmodeling / deepmodeling/deepks-kit

Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates

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Description

While using DeepKS, I observed an anomaly regarding convergence rates during the initial iteration (iter. init) and subsequent iterative loop (iter.00).

During the first iteration (iter. init), the convergence rates were satisfactory with a training set rate of 0.77 and a testing set rate of 0.88.
However, upon entering the iterative loop (iter.00), the convergence rates dropped to 0, rendering further computation impossible.
Another user reported this issue as well.
![屏幕截图 2024-03-06 145959](https://github.com/deepmodeling/deepks-kit/assets/147317022/ecd1defd-8222-42ed-9410-864ea0510300)

Additional Context:
Software: DeepKS, abacus 3.5.3
The DeePKS water_single example can run correctly on my machine.

Thank you so much for your help in addressing this issue.

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