[CP2K:6996] Mixing Method Recommendation

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


Hi

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

http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS/ALPHA.html

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

SL


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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