[CP2K-user] [CP2K:16924] SCF Run Not Converged for CELL_OPT of Cu2O

[Faye Guo]

Dear All, 

I've been trying to perform a CELL_OPT for  Cu2O  but the calculation sadly 
cannot converge the SCF cycles. 

 I tried all possible OT preconditioners with CG as minimizer by cp2k 6.1 
edition which all failed and spin contamination even occurred under 
full_all condition.  

I also tried the increase of max_scf from 100 to 400 as well as the energy 
gap from 1*10-4 to 1*10-2, yet neither of them worked.

So I'm wondering if any else had these issues and found ways to overcome 
them? And the input file is attached as follows.

Any help would be much appreciated. Thanks in advance. 
Bests

Chelsea 

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