Re: Band gap convergence
Posted: Thu Jan 20, 2022 6:54 pm
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
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