SCF calculation of AlN supercell cannot converge

[YuLiu98]

Details

There is a calculation that is difficult to converge. In general, the density difference always fluctuate, and the total energy oscillate violently.

I have tried different parameters, but did't works:
symmetry = -1, 0, 1
k points sample employs Gamma or MP sample methods, and 121 or 241 meshes.
mixing_beta = 0.05, 0.11, 0.2, 0,4
mxing_gg0 = 0, 1, 1.5, 2
smearing_sigma is set to 0.01 or 0.1

AlN.tar.gz

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.

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