[CP2K-user] [CP2K:20677] Incorrect Band gaps from simple calculations

[Thomas Kasel]

Hello All,

As a test I am trying to accurately (relatively) reproduce the band gaps of 
silicon and graphene structures using PBE. I have however, run into an 
issue where graphene gives a band gap of 1.2 eV while silicon gives a band 
gap of 0.18 eV, the exact opposite of what one would expect. I would like 
to ask what it is I am doing wrong in my calculations. Attached is a zip 
file containing all my input files including basis set and pseudopotentials.

Additionally, I cannot seem to get the SCF to converge unless I specify:

&OT
 PRECONDITIONER FULL_ALL
 MINIMIZER CG
&END OT

Why is this setting so critical to SCF convergence in these cases?

Cheers and thanks in advance,
Tom

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