[CP2K-user] [CP2K:13826] Mayer bond orders

[Anton S. Lytvynenko]

Dear Miguel,

Unfortunately, I have no idea how to fix your issues, I am writing that
just to confirm that I've encountered similar issues when I once tried
to calculate Mayer bond orders in CP2K. It looks like Mayer bond order
calculation in CP2K could be faulty or at least documented so obscurely
that it is hard to understand the right way to perform it.

Yours,

Anton

31.08.20 09:05, Miguel Steiner пише:
> Dear CP2K users,
>
> I want to use the Mayer bond order analysis available in CP2K and
> first wanted to try it on the Si example that is included in the
> tutorial (see input file attached).
> However, I ran into the problem that I cannot find the right
> parameters for a successful analysis.
> In general the section looks like this
>
>  !-----------------------------------------------------------------------------!
>                          LOCALIZED MINIMAL BASIS ANALYSIS
>                  W.C. Lu et al, J. Chem. Phys. 120, 2629 (2004)
>  !-----------------------------------------------------------------------------!
>  Total Number of Atomic Basis Set Functions  
> :                              104
>  Total Number of Minimal Basis Set Functions 
> :                                  x
>  Total Number of Molecular Orbitals available
> :                                    y
>
> From my understanding and trials, I have to give the number of MAOs
> and the number of virtual MOs in the input for a successful analysis.
> I tried a few things and noticed that the MAOs per kind manipulate
> number x in the output as expected and the added MOs change number y
> in the output.
> I now noticed the following behavior:
>
> If I choose MAOs to be too low, I get an error with invalid number of
> columns in a matrix, which makes sense if the minimum number given is
> lower than the actual physical minimum number determined through the
> number of electrons.
>
> If x < y and y <= 104:
> I get "WARNING: Only a subset of MOs is available: Analysis depends on
> MOs"
> And then I get the error: "Hotelling inversion did not converge"
>
> if x > y and y < 104:
> I simply get "Localized Minimal Basis Analysis not possible" and no
> warning and errors are raised.
>
> if x > 104 and y <= 104:
> CPASSERT failed in minbas.f:158
>
>
> Therefore, no matter which numbers I plug in, I cannot get a
> successful calculations and it seems to me that I tried the whole
> range of possible inputs.
>
> In general, I would need to do this analysis in a robust way
> unsupervised for multiple systems (rather surfaces than crystals),
> while also staying computationally feasible.
> So I would very much appreciate a rather safe combination of inputs or
> a formula to calculate the necessary inputs for each structure.
>
> Best regards and thanks for your help,
> Miguel --
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