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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Convergence of self-consistent computation of the slab model of TaAs #254

Closed xinliang-huang closed 1 year ago

xinliang-huang commented 1 year ago

Details

scf_TaAs-slab.zip

The mixing parameter of my slab model will have a trend of convergence only when it is 0.01, and will fluctuate between e-04 and e-05 in the future, even if the mixing parameter is lower than 0.01. I don't know why.

Setting "scf_thr 1.0e-4" can converge, and I have calculated the band, and the result should be correct. The following is my band without considering SOC (left figure). I think that considering SOC should be consistent with the literature (right figure, literature: Lv B Q, Weng H M, Fu B B, et al. Experimental discovery of Weyl semimetal TaAs[J]. Physical Review X, 2015, 5(3): 031013. )!

band

dyzheng commented 1 year ago

I have transferred this issue to https://github.com/deepmodeling/abacus-develop/issues/2062 .

dyzheng commented 1 year ago

This setting can work:

smearing_method     mp
smearing_sigma      0.02

mixing_beta         0.1
mixing_gg0          1.5
mixing_ndim         20