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Dear Folks,

I am calculating a system using GGA+U method. However, I found the first several ionic steps never converge during the electronic loops, even when I increase the NELM to a larger number (>40).
This seems not a big problem for geometry optimization, but a hurdle when someone need to calculate the DOS, where only one ionic step is needed.
Could someone tell me what can I do?

Thanks,
Burns

Hi

The electronic steps should converge at last. When it does, restart the calculation with only one ionic steps and use the previous charge density file (istart = 0, icharg=1)

It should work.

I'm not sure if this is still an issue, but I wonder to what value you've set your smearing. Setting it to something too low will frequently result in convergence issues for metallic systems.