[CP2K-user] [CP2K:15370] Re: Problem converge Cu bulk calculations using kpoints

Lucas Lodeiro eluni... at gmail.com
Sat May 15 01:26:57 UTC 2021

Hi !

Nicholas' advice is very important. Your output shows an
oscillating behavior, and one reason could be the extrapolation. Also,
there could be more reasons.
One is related with the metallic character of Cu, a smearing of 300K could
be so low, I would try with 2000K.
Another reason could be the REAL option on the kpoints wavefunctions... I
would use the COMPLEX option.
If these advices do not work, you could explore the settings on the BFGS
optimizer... for example decreasing the TRUST_RADIUS.

Regards - Lucas Lodeiro

El vie, 14 may 2021 a las 23:02, Nicholas Winner (<nwi... at berkeley.edu>)

> 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.
> -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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