Yudi Yang

I tried to adjust mix_gg0 to 1.5, mix_beta to 0.6 and some other values, degauss to 0.01 and 0.02, smearing method to fixed, but all of them always converge to...

 It still could not converge.

I set noncolin as default (which is false), still not converge. 

I've used QE and solved this, QE can converge quite quickly. But it requires a large memory. 

I tried symmetry = -1, mixing_beta = 0.01, soc lambda = 0.1, still not converge.

Even 32 atoms cannot converge.

Interesting! I found that abacus3.4.3 can converge, for the 32 atoms case with the same INPUT. 

240 atoms case can also converge successfully! I think my problem is solved, if there is no necessary to keep this issue I can close it. 

I hope to send it via WeChat since the file is too big.

Hi, I'm recently following the example of converting the DeepH Hamiltonian to TBModel, but I just noticed that I don't have such a file named "position.h5". Is there a convenient...