[CP2K-user] Problem in the preconditioner when using UKS

Daniele Ongari daniele... at gmail.com
Wed Oct 3 19:47:41 CEST 2018



[image: Screenshot from 2018-10-03 19-42-55.png] 
<https://groups.google.com/group/cp2k/attach/692f6a8163a5/Screenshot%20from%202018-10-03%2019-42-55.png?part=0.5&view=1&authuser=0>
Hi,
here I come with a similar problem for Co-MOF-74 using different settings.
In the legend of the figure:
"diis" is using OT DIIS with 50 inner and 10 outer SCF cycles
"cg" is using OT CG with 2000 inner and no outer SCF cycles


I think the problem is related to the bandgap going close to zero and 
making the preconditioner to diverge, but this time the energy assumes even 
lower energies than the final ones. 
Does it makes sense to have a lower energy being DFT not strictly 
variational, and this should be seen as a merely mathematical mess?

The calculation is converging when I run the OT CG minimization without 
outer steps: can I consider the final result of this calculation as 
reliable?

Thanks

Daniele
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