Open iduygnay opened 4 months ago
@iduygnay have you tried this notebook?
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 1E-3 and can not be smaller.
I notice it is a SOC calculation, I will suggest a quite small mixing_beta
, like 0.2 or 0.1
It still could not converge.
I suggest to set "noncolin false" when there is no initial atomic-mag is setting, it usually can improve convergence.
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.
@iduygnay Could you offer your input&output of 32 atoms. I believe this is caused by some numerical problem, and I will try to figure it out.
I hope to send it via WeChat since the file is too big.
Details
This calculation is really important for me, I tried different ways but still could not converge. Can anyone help me to check my INPUT? dft.zip
Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html
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