[CP2K-user] [CP2K:19007] TiO2 slab not converging

[Léon Luntadila Lufungula]

Dear all,

I am trying to determine the ideal slab thickness for an anatase (101) slab 
but my SCF cycles are not converging. I optimized the cutoffs for the 
anatase bulk and did a CELL_OPT calculation on the unit cell to get the 
converged structure. From this optimized unit cell, I then used ASE to 
build the (101) slabs  with a 20 Å vacuum width and thicknesses varying 
from 2 to 12 layers. During the GEO_OPT calculation I keep the bottom layer 
frozen to act as the bulk. I started the 2-layer calculation yesterday but 
when I looked at the output today, I see that the SCF cycle fails at every 
step of the geometry optimization (see output in attachment). Is there 
something wrong with my setup (too tight convergence criteria, wrong SCF 
setup, ...), or is it because a 2-layer structure is perhaps too small? The 
changes in energy go to 1E-5 - 1E-6 but never reach the convergence 
criteria of 1E-7 even after 300 steps (inner cycle: 10 steps, outer cycle 
30 steps). I would guess that it could converge if I would increase the 
maximum number of steps, but 300 steps already seems quite a lot to me, 
although I could be wrong...

If anyone could share their thoughts on the situation so I can continue my 
work, I would greatly appreciate the help! Thanks in advance!

Best regards,
Léon

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