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

Nicholas Winner nwi... at berkeley.edu
Sat May 15 02:02:00 UTC 2021

Try removing the lines


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. 


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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