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There are many negative values in the results of partial charge density for ABACUS

Open Lweiweij opened this issue 9 months ago • 1 comments

Describe the bug

When I use the ABACUS to calculate the partial charge density, I find that there are many negative values in the results, regardless of SPIN1 or SPIN2. Then, I set KPT from 1 3 3 to 1 6 6, the results of SPIN1 become all positive, and those of SPIN2 always have positive and negative values. I want to know how to get correct results with no negative value. Thanks for your help!

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Lweiweij avatar Apr 03 '25 09:04 Lweiweij

Thanks for pointing this out, we will try to fix it soon.

mohanchen avatar Apr 08 '25 01:04 mohanchen