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The atomic magnetic moment result depends on the atomic orbital radius of basis

Open hongriTianqi opened this issue 1 year ago • 0 comments

Describe the bug

I tested the energy difference of E(1.8 uB) - E(2.3 uB) for BCC Fe AFM state, and I found that the energy difference depends on radius of orbital heavily. This seems unreasonable. Further more the expected values is around 100 meV as obtained from VASP calculation. The SZ results is mostly closer to the VASP results, TZDP and DZP do not. I think that TZDP should give more precise results, rather than less precise results.

Expected behavior

I think that TZDP should give more precise results, rather than less precise results.

To Reproduce

TZDP(ccadd8),

DZP(7a9cbf),

SZ(981380

Environment

No response

Additional Context

No response

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  • [ ] Steps to reproduce.
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hongriTianqi avatar Feb 22 '24 07:02 hongriTianqi