deepmodeling / deepmodeling/deepks-kit
Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates
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- Python
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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.

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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