Comments (3)
mzjb
commented on August 28, 2024
Hi.
For the first issue, DeepH-pack will copy the code to the $(work_dir) for backup purposes. The warning you are seeing is usually caused by the presence of files in the $(work_dir)/pred_ham_std/src directory, which prevents the copying process.
As for the second issue, I'm not entirely sure what's causing it, but you could try adding restore_blocks_py = False under the [basis] section in the inference ini configuration file to see if that helps.
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JTaozhang
commented on August 28, 2024
Hi,
So, the first issue is because the file already existed and it would not affect the work of the program, right.
As for the second problem, I test it soon, and I think may be is caused by the large number of kpoints set in the KPATH.
Many thanks for your help .
Best regard,
Tao
发自我的 iPhone
在 2023年4月27日，17:54，李贺 (He Li) ***@***.***> 写道：
Hi.
For the first issue, DeepH-pack will copy the code to the $(work_dir) for backup purposes. The warning you are seeing is usually caused by the presence of files in the $(work_dir)/pred_ham_std/src directory, which prevents the copying process.
As for the second issue, I'm not entirely sure what's causing it, but you could try adding restore_blocks_py = False under the [basis] section in the inference ini configuration file to see if that helps.
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Reply to this email directly, view it on GitHub<#38 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/A6AD2GK5CR7OJX3TVX2FPCLXDI633ANCNFSM6AAAAAAXNTBGFE>.
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mzjb
commented on August 28, 2024
I am not noticing that you were already performing the fifth step of band structure calculation, which means your issue is not related to restore_blocks_py.
Regarding the number of atoms in your material, if it exceeds 100, you should use sparse diagonalization instead of dense diagonalization. To do so, you should set dense_calc to False.
I suggest that you avoid replying to GitHub issues via email, as this will display additional irrelevant content on the GitHub web page.
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Related Issues (20)
- an Assertion error in step 3 get_pred_Hamiltonian of Inference part HOT 4
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- failure while preprocess in demo-abacus HOT 6
- deeph-inference --config inference.ini error for ABACUS3.0.0 HOT 1
- How to restart training model HOT 2
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- failure when i run the process HOT 5
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