The total energy is not variational with respect to the number of
k-points, i.e. a lower total energy does not mean a better calculation
when you compare 2 k-meshes. Clearly the 1000k calculation should be better.
PS: The size of the basis set is variational: a larger RKmax has to give
you a
Dear Prof Peter,
Please comment of my query when you get time:This is in the queue on my
previous query regarding CH3NH3PbI3:
>
> I used two strategy and got different results:
>
>
> The experimental band gap is 1.67 eV for orthorhombic lead halide
> perovskite.
>
> I ran two cases (with PBE);
>
2 matches
Mail list logo
