Basis set optimization

Hello, I’m trying to optimize the basis set for B and N starting from monolayer hBN. I have set something like this, for boron:
B 5 # Species label, number of l-shells
n=2 0 2 S $spl_s_B # n, l, Nzeta
$s_z1_rc_B 0.000
1.000 1.000
n=2 1 2 S $spl_p_B P1 # n, l, Nzeta, Polarization, NzetaPol
$p_z1_rc_B 0.000
1.000 1.000
n=3 0 1 Q $ch_3s_B
n=3 1 1 Q $ch_3p_B
n=4 0 1 Q $ch_4s_B

However, I have some doubts:

  • I understand that the charge density should be converged. Thus, is it important the k-point mesh/cut-off mesh that I use to optimize the basis set?
  • I’ve seen that the charge confinement could be useful for empty orbitals. Can this be optimized with the simplex algorithm implemented in siesta?

Laura Caputo