1, As degauss has quite an effect on the band energies (and 0.1 is
fairly large),
i suggest you check its effect for a smaller test system (with
similar elements).
2, When you change the no. of k points do you mean the SCF run?
I think that convergence is better when both cut-off energy
Hi everyone,
The compound Ba4Sn9Bi3 is rather complex, with 32 atoms in the unit cell.
I've tried a couple ways to make the calculation converge, setting the
mixing_beta = 0.2, decreasing the k point count to just 6 total k-points,
as well as increasing the degauss value, degauss = 0.1, but to no
