strange fluctuation in PBE0 convergence

[alexey.tal]

So converged WAVECAR from PBE read for PBE0.

Correct. But when we set ICHARG=11 the charge density is kept fixed, i.e., PBE charge density in your workflow because you restart your calculation from a PBE WAVECAR. I assume that since you are running a PBE0 calculation you would like to obtain a fully converged density and orbitals corresponding to PBE0 xc functional, not PBE. Once again, the difference is that in the tutorial a self-consistent PBE0 calculation is done before you do the step with ICHARG=11. And you are running PBE0 with ICHARG=11 before you've done a fully self-consistent PBE0 calculation.

[jasius]

Wowza. As I was reading all those tutorials re. ICHARG=11 it bothered me that they suggested (or I incorrectly perceived) PBE with ICHARG=1 followed by PBE0 with ICHARG=11. I intuitively thought that was a wrong approach but somehow that was how I interpreted it. So I just run first step PBE with ICHARG=1, second step PBE0 with ICHARG=1 and then third step I run already with ICHARG=11?

Is there any harm in changing ISYM=2 after the first PBE step to ISYM=3 in PBE0 second step?

First step: PBE, ALGO=NORMAL, ISPIN=2, MAGMOM = [your values], ISMEAR=0, SIGMA = 0.05, LREAL=AUTO
Second step PBE0 restarting from PBE WAVECAR: ALGO=Damped, ISPIN=2, LHFCALC = .TRUE., TIME = 0.4 (or even 0.2), ISMEAR=0, SIGMA = 0.05, LREAL=Auto

If then you want to make a DOS plot with the tetrahedron method, i.e., no smearing:
Third step PBE0 restarting from PBE0 WAVECAR: ALGO=None, ISPIN=2, LHFCALC = .TRUE., ISMEAR=-5, LREAL=Auto, ICHARG=11.