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Dear Laura,

usually it is not a problem, and it is a good strategy when converging wrt k points as gamma is present in all the centred grids. The only problem that can arise is that the wfs at gamma and at k points when the gap occurs have a different character so the parameter of convergence can be slightly different.

Best,
Daniele

Hello Daniele,

Just to be sure, I calculated the values again at the direct gap point at both 200 bands (as converged at Gamma) and at 350 bands. Compared to the Gamma point, the difference between the values changes more or less 2x10-3.
200 the gap is 1.9761 and at 350 is 1,9674. So, I guess, it still converged also at this point, right?

Dear Laura,
from your numbers the difference is about 9 meV which is a reasonable threshold.

Daniele

Dear Daniele,

Thanks. I checked also for other systems and the differences are even lower so I guess that I could take that as converged values. Thanks again,

Laura