Hi,
Thanks.
The convergence of k-grid and energy cutoff has been checked.
Also, DZP has been employed to do the calculation.But the results are bad.
I think there maybe some problem with the pseudopotential of Ga and N.
When I consider the 3d of Ga, the DZP basis set can't work.It is said I
have to generate the basis set for it.I want to use standard basis set
before good pseudopotential file is generated.
To generate the PP, I have to adjust the s/p/d cutoff for Ga and
N.Since so many parameters should be adjusted so that we can generate
good PP, is there any easier way to do this step?Thank you very much.
Mu
Quoting Oleksandr Voznyy <[EMAIL PROTECTED]>:
DZ is defnitely not enough. Try DZP.
Have you checked for convergence of other parameters - k-grid, and
energy cutoff?
I don't think that 3d can be left in core in GaN (depends on what you
need, of course).
Moreover, I think you would see huge difference between 3d and no 3d cases.
