Convergence Issues in DeePKS-kit Iterations #2866
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LiangWenshuo1118
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I am currently studying DeePKS-kit, focusing on LiCl molten salt as my subject of exploration. Here is what I've found after running a few iterations:

If you look at the figure above, you'll see that some structures still haven't converged even after a couple of iterations. I also took a closer look at the convergence status of all structures in the last iteration, as shown in the subsequent figure:

So, I've got a couple of questions:
Input files:
deepks.zip
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