[CP2K-user] [CP2K:21419] OT or DFT+U for k-points

[Sheyoung Wang (W0728)]

Dear developers, 

I know that k-points are not supported when using OT or DFT+U.

The problem is that for many systems that are not trivial, the OT scheme 
always achieves SCF convergence, whereas the standard diagonal algorithm 
(no matter which parameter combination is used for mixing) fails even if 
the calculation is started from electron densities that achieve full 
convergence using the OT scheme. DFT+U is also necessary to consider for 
some systems, in some cases far more cost-effective than hybridized 
generalized functions such as PBE0 and HSE06.

If this problem could be solved, it would greatly improve the applicability 
of the CP2K software and make more efficient use of computational resources.

Therefore, I would like to know if there is a specific reason why OT and 
DFT+U are unable to support k-points or, more simply, if it has not yet 
been realized.

Thanks in advance for your help and clarification.

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