Hi, Emilio and Alex
Thank you for your kind reply.
I have understood your ideas. It only improves the accurate of the results by
increasing the variable MeshCutoff. There is a specific ground state energy
within a certain MeshCutoff (May be the difference of these energies is not
very small,
> The way to converge it is just by making it larger and larger until
the property you are interested in is converged within the tolerance you
need.
I want to comment that Etot vs Ecutoff is converging very slowly, and
looking at that curve one might want to go as high as 800Ry.
On practice pe
Hi Fei
The mesh cutoff controls the accuracy in the calculation of
some integrals in real space. It is no a variational parameter
in the sense that more accurate does not mean lower energy.
The way to converge it is just by making it larger and larger until
the property you are interested in is co
Hi, all
I have question about the variable MeshCutoff used in Siesta. I know if I
increase the MeshCutoff higher, the results will be more accurate.
I am doing a geometry optimization of a given system, sometimes the total
energy increase a little (about 0.2 ~ 0.3 eV) when I increase the
