Hi all,
I encountered an error while running SCF with SOC+U using Quantum Espresso 7.3.
Here is the error%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
How to solve this error?
Thanks
This has been answered many times. There is unfortunately not a simple recipe for this kind of problems as it might originate from different factors. Did you try to see if you calculations with SOC only or U only converge? If yes, did you try a converge test, i.e. obtain the best parameters, for those cases. Afterwards, I would try to combine the flags for SOC and U.
I hope this helps,
Roberto
As Roberto mentioned there can be several origins for this problem, so it's hard to say. After you check Roberto suggestions, first check that you don't have extremely tight thresholds for the scf convergence. You should also check that you are not asking for a huge amount of empty states. If you really need many empty states for some reason, you can try to switch from david diagonalization to CG, as it's much more stable (much slower too). If you don't have empty states at all in your calculation is very likely that something is not right with your structure. Did you optimize it?
Cheers,
Bruno
It converges well with GGA+U, but only with SOC I have not tried yet.
Thank you for the suggestion I will follow them.
Roberto D'Agosta
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