(such as different MeshCutoffs), it will bring about 0.2~0.3 eV errors
artificially.
What about your opinions? Any comment or suggestion is appreciated.
Regards
Fei Mao
> -原始邮件-
> 发件人: "Oleksandr Voznyy"
> 发送时间: 2012年11月22日 星期四
> 收件人: siesta-l@uam.es
> 抄送:
> 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
