[CP2K-user] Fixing charge sloshing in slab

[ub]

Hi all,

I am performing charged supercell calculations for doped Si/SiO2 
structures. However while doing energy calculations, I observed charge 
sloshing and the energy never converges. To try to fix this issue, I have 
so far tried to:

1) Playing with the smearing by changing the electronic temperature of the 
Fermi-Dirac smearing scheme. We tried, both, increasing and decreasing the 
electronic temperature however this did not help with convergence.
2) Removing smearing of electronic states all together. This also did not 
help.

Does anyone have any suggestions on how I could converge such a system. I 
do not believe there are any dangling bonds or other defects present in the 
system, so the fact that the structure is a slab must be the issue. The 
system is also quite huge (15A x 15A x 44A approx).

I am also attaching one example of such an energy force calculation (both 
.cpki and .cpko files).

Any leads are appreciated! =)

Best regards,
ub
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