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log.data in 00.scf when doing training with DeePKS-L-develop's code is wrong

Open yycx1111 opened this issue 8 months ago • 0 comments

  1. Replicating the perov case using the code from DeePKS-L-develop, the log.data results are as follows iter.init Image

iter.00 Image

iter.01 Image

  1. Is there a problem with the DeePKS-L-develop code? Or is it my mistake in replacing the code, I have replaced the code of deepks in deepks-kit with the code of deepks in DeePKS-L-develop in conda environment. Replace the code in this path /home/miniconda3/envs/deepks1/lib/python3.12/site-packages/deepks

yycx1111 avatar May 19 '25 15:05 yycx1111