[CP2K-user] Mayer bond orders
Miguel Steiner
stein... at gmail.com
Mon Aug 31 06:05:48 UTC 2020
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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