Convergence Problem about abacus-develop

[WHUweiqingzhou]

@iduygnay
have you tried this notebook?

[iduygnay]

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.

[WHUweiqingzhou]

I notice it is a SOC calculation, I will suggest a quite small mixing_beta , like 0.2 or 0.1

[iduygnay]

It still could not converge.

[dyzheng]

I suggest to set "noncolin false" when there is no initial atomic-mag is setting, it usually can improve convergence.