Hi Gui,
a few things that help convergence: mixing_beta, mixing_mode. Is there a
reason you want a certain number of bands? Otherwise smearing will add a
suitable number of empty bands anyway.
Check out thermo_pw; a really great tool to generate and calculate slab
systems:
Hi,
When I relax Fe(110) surface ( 2 iron layers, the bottom layer is fixed),the
caculation stoped with:convergence NOT achieved after 200 iterations.But when I
add ‘nbnd=380' in the input file,the caculation end with :Total force =
0.001689 Total SCF correction = 0.001787 SCF correction
