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The scf of bcc Fe12 (110) surface energy calculation can't converge.

Open ieiue opened this issue 1 year ago • 0 comments

Describe the bug

The scf of bcc Fe12 (12 layers) (110) can't converge when making a relax calculation to compute system's surface energy. With the same parameters, (100) and (111) surface can converge and obtain the results. I tried different setting of "mixing_beta", "mixing_ndim", "mixing_beta_mag", "mixing_gg0", "mixing_gg0_mag".

Expected behavior

No response

To Reproduce

Fe12_110.zip

Environment

ABACUS v3.6.4

Additional Context

No response

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ieiue avatar Sep 14 '24 14:09 ieiue