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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:
deepks.zip
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:
Could the reason these structures aren't converging be simply that I haven't run enough iterations?
Is the convergence particularly sensitive to any specific parameters? In other words, particularly sensitive to any specific parameters?
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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:
deepks.zip
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:
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