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

Lucas Bandeira bandeir... at gmail.com
Fri May 14 22:02:02 UTC 2021

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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