[CP2K:6996] Mixing Method Recommendation

S Ling lingsa... at gmail.com
Tue Sep 15 13:58:15 UTC 2015


Please refer to the following webpage for explanation on L & N:


The first column in the example corresponds to 4s orbital of Cu, and the
second column corresponds to the 3d orbital of Cu.


On 15 September 2015 at 14:38, Chris Campbell <chris... at gmail.com> wrote:

> Hello S Ling,
> Thanks for the quick reply.
> I have inserted this new scf, I had gotten rid of direct diagonalization
> already but my convergece still takes around 117 steps.
> Regarding the &BS section I was wondering why two columns were required
> (please see
> https://github.com/misteliy/cp2k/blob/master/tests/QS/regtest-bs/cu2cl6_m3_clp6cud9.inp
> )?
> I would expect just a number per keyword, i.e., NEL +1 and NEL -1 for Cu1
> and Cu2, respectively. Then L should be 0 in both cases and N should be 4
> (unpaired 4s electron in [Ar] 3d10 4s1 configuration).
> Thanks for the help and previous replies to other posts which have been
> invaluable,
> Chris
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