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:
![image](https://private-user-images.githubusercontent.com/73432685/263203241-5bf7b8c5-f2a4-4eaa-a362-e980a8f595cb.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.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.qhxIssTTFPcYsRZan2Yy1997PdQ9SNQJodGPohWZamc)
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:
![image](https://private-user-images.githubusercontent.com/73432685/263203293-2bbb499b-1e06-4fba-83d8-37fcd787a597.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.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.ZjldyNOA085PJUPuThrnm6oB1Pvifr9DQrxPkxGp7k8)
So, I've got a couple of questions:
Input files:
deepks.zip
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