[CP2K-user] [CP2K:16927] Re: SCF Run Not Converged for CELL_OPT of Cu2O

[Marcella Iannuzzi]

Dear Chelsea

Some things that you can try are:
-use diagonalisation instead of OT
- use tighter EPS_DEFAULT
- higher PW-cutoff
- change the U_MINUS_J value

Without having the output it is hard to guess what is going on. 

Regards
Marcella

On Sunday, May 8, 2022 at 5:16:12 PM UTC+2 uri... at gmail.com wrote:

> 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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