Questions regarding the output results of out_mat_hs

[lalalala152]

Details

When outputting the out_mat_hs for the C diamond structure, results such as 2.03 Ry are obtained, which are much larger than the normal values. In the examples calculating out_mat_hs for the Si diamond structure, the results also include values ​​like 1.24 Ry, which are far greater than the normal values. What is the reason for this?

C diamond structure

Si diamond structure

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

Task list for Issue attackers (only for developers)

• Understand the problem or question described by the user.
• Check if the issue is a known problem or has been addressed in the documentation.
• Test the issue or problem on a similar system or environment, if possible.
• Identify the root cause or provide clarification on the user's question.
• Provide a step-by-step guide, including any necessary resources, to resolve the issue or answer the question.
• If the issue is related to documentation, update the documentation to prevent future confusion (optional).
• If the issue is related to code, consider implementing a fix or improvement (optional).
• Review and incorporate any relevant feedback from users or developers.
• Ensure the user's issue is resolved or their question is answered and close the ticket.

[mohanchen]

How do you define normal? Do you consider this as a bug, otherwise have you plotted the band structures using the abovementioned H and S matrices?