[CP2K:6999] Mixing Method Recommendation

S Ling lingsa... at gmail.com
Tue Sep 15 17:05:54 CEST 2015


Hi

Several suggestions:

1. set MAX_SCF to 20 instead of 200 (my setting given in the previous
post is more efficient)
2. set FUNCTIONAL to FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L (you don't
have correlation functional in your input)
3. MULTIPLICITY 3? If you would like to consider a triplet/ferromagnetic
state, then the total spin multiplicity depends on the total number of
unpaired electrons; if you would like to consider a
singlet/antiferromagnetic state, then set it to 1
4. As I said in my previous post, you don't need to set the &BS section for
a triplet/ferromagnetic state. If you would like to consider a
singlet/antiferromagnetic state, then for Cu2, you will need to swap the
contents of &ALPHA and &BETA sections. With the current setting, you don't
break the symmetry of Cu1 and Cu2 atoms
5. for H, use DZVP basis set instead of SZV
6. please check the convergence of your CUTOFF with respect to your target
property, 280 Ry might be too small to give converged results on energetics
and geometries

SL


On 15 September 2015 at 15:30, Chris Campbell <chris... at gmail.com> wrote:

> Hi S Ling,
>
> Thanks for the explanation that helped.
>
> I have completed my input and was just wondering if I could ask you to
> have a quick glance at it for any last advice? I understand if this is
> asking too much. My only changes to your scf were to increase MAX_SCF as
> convergence did appear to be occurring but taking longer than 20 and I
> lowered the tolerance.
>
> Kindest Regards,
> Chris
>
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