[CP2K-user] Problem converge Cu bulk calculations using kpoints

[Nicholas Winner]

Try removing the lines

EXTRAPOLATION USE_GUESS
EXTRAPOLATION_ORDER 1

Use guess will generally not be a good choice. The defaults should work 
well. Also consider trying the DZVP basis set first, which should be easier 
to converge, and moving to TZV2P only if necessary. 

-Nick

On Friday, May 14, 2021 at 3:02:21 PM UTC-7 ban... at gmail.com wrote:

> Dear cp2k community, 
>
> I am performing some calculations for Cu bulk using kpoints. However, any 
> of the calculations that I have performed converged. It seems rather that 
> the results diverge. In addition, the cell vectors printed at the beginning 
> of every optimization step diverge from the experimental value that is 
> 3.64Angs. Before the optimization, I have performed convergence tests for 
> kpoints, and based on these, I chose the kpoint grid 8x8x8. I also tested 
> different optimizers: LBFGS, BFGS, and conjugate gradient, but for all them 
> I have the same problem. Could somebody help me with this? 
>
> Attached are the input file used for the calculations with BFGS, and the 
> output file obtained.
>
> Yours sincerely, 
>
> Lucas Bandeira
>
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