soc self-consistent calculation does not converge

[yujia_teng]

Dear all,
I'm doing soc self-consistent calculation with afm ordering but it does not converge at all. I've tried all methods online I could find but none of them works. EDIFF should be 10E-8. But to get convergence first, I set it to be 10E-6 for now. Attached are files following the procedure in the attachment. First do ICHARG=12 and then do ICHARG=2 with mixing parameter.

For other methods:
1. direct computing soc using ICHARG=2 and tuning mixing parameters (amix from 0.2 to 0.01);
2. run non magnetic or collinear case first, and then set ICHARG=1 to read CHARGCAR of previous step to do soc calculation;
3. follow steps on vaspwiki https://www.vasp.at/wiki/index.php/Trou ... onvergence;
4. run gamma point only first and then read CHGCAR to run with normal k points. (all methods include tuning mixing parameter and setting PREC=Accurate, ADDGRID = .TRUE.).

None of these works.

Thank you for your help.

[jonathan_lahnsteiner2]

Dear yujia_teng,

If you have problems with converging your ab initio calculations it is advisable to try different settings for ALOG.
Right now I would try to redo your calculations with ALGO=All. Maybe this resolves your issue and otherwise, you can try other settings for the ALGO tag.
I will move the post to the using-vasp forum since this is not necessarily a bug yet.

If you still experience problems please contact us again.

All the best Jonathan