[CP2K-user] [CP2K:20134] Overlap matrix format query

[Zhibo Wang]

I assume this means electron counting is needed to try to guess which 
orbital is which then.
Addendum:
What are the units associated to the overlap matrix elements? Is it 
possible to extract a normalized overlap? Trying to compare extents of 
atomic orbital overlaps for s-s and p-p. I expect the overlap of an orbital 
with itself to equal 1 and I cannot find a way to compare between different 
orbital overlaps currently.

On Friday, April 26, 2024 at 8:54:18 AM UTC-4 Krack Matthias wrote:

> Hi
>
>  
>
> The labels for the principal quantum number n in the CP2K printout are 
> rather arbitrary counters. The n value of the first shell is retrieved from 
> the basis set definition. It has no importance for the calculation and 
> therefore it could be in principle any value. The DZVP-SR MOLOPT basis set 
> for Cs is
>
>  Cs DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q9
>
>  1
>
>  2 0 2 6 3 2 1
>
>       1.000865707027
>
> Try to change the first “2” in the third line to “6” to get “6s” as a 
> first label in the printout for Cs. The n values for the following p, d, 
> etc. orbital shells, however, might not correspond to physically correct 
> values for the actual chemical element. The proper values depend on the 
> employed pseudopotential, i.e. which orbitals are core and valence 
> orbitals. Moreover, CP2K does not impose any specific order for the orbital 
> shell sets. The printout routine does not take any effort to figure out 
> which is the proper value for n, because it is not that easy to retrieve 
> that information correctly for all possible cases without requesting 
> additional input information just for the printout.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Zhibo Wang <zhb... at gmail.com>
> *Date: *Thursday, 25 April 2024 at 21:07
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20131] Overlap matrix format query
>
> What are the column labels for the overlap matrix? I assume that the setup 
> is [orbital number, atom number, atom type, orbital type, matrix ...] but 
> for the orbital type the label does not seem to be n and l. What is the 
> number affixed before the l then?
>
>  
>
> Overlap matrix output head for CsF:
>
> OVERLAP MATRIX
>
>                                 1            2            3            4
>      1    1  Cs    2s        1.632390     2.621122     1.273099   
>  -0.000000
>      2    1  Cs    3s        2.621122     8.007919     4.342380     
> 0.000000
>      3    1  Cs    4s        1.273099     4.342380     2.948680   
>  -0.000000
>      4    1  Cs    3py      -0.000000     0.000000    -0.000000     
> 0.966199
>      5    1  Cs    3pz       0.000000     0.000000    -0.000000   
>  -0.000000
>      6    1  Cs    3px      -0.000000    -0.000000    -0.000000     
> 0.000000
>      7    1  Cs    4py      -0.000000    -0.000000     0.000000   
>  -0.124733
>      8    1  Cs    4pz      -0.000000     0.000000     0.000000   
>  -0.000000
>      9    1  Cs    4px      -0.000000     0.000000     0.000000     
> 0.000000
>     10    1  Cs    4d-2     -0.000000     0.000000    -0.000000     
> 0.000000
>     11    1  Cs    4d-1     -0.000000     0.000000    -0.000000     
> 0.000000
>     12    1  Cs    4d0       0.000000    -0.000000     0.000000   
>  -0.000000
>     13    1  Cs    4d+1      0.000000     0.000000    -0.000000     
> 0.000000
>     14    1  Cs    4d+2      0.000000    -0.000000     0.000000     
> 0.000000
>
>     15    2  F     2s        0.389074     0.899446     0.553087     
> 0.000000
>     16    2  F     3s        0.331211     0.719056     0.306653     
> 0.000000
>     17    2  F     3py       0.000000     0.000000     0.000000   
>  -0.065002
>     18    2  F     3pz      -0.000000     0.000000    -0.000000     
> 0.000000
>     19    2  F     3px      -0.000000    -0.000000    -0.000000   
>  -0.000000
>     20    2  F     4py       0.000000     0.000000     0.000000   
>  -0.128646
>     21    2  F     4pz      -0.000000    -0.000000    -0.000000     
> 0.000000
>     22    2  F     4px      -0.000000    -0.000000    -0.000000   
>  -0.000000
>     23    2  F     4d-2     -0.000000     0.000000    -0.000000   
>  -0.000000
>     24    2  F     4d-1      0.000000     0.000000     0.000000     
> 0.000000
>     25    2  F     4d0      -0.000000    -0.000000     0.000000     
> 0.066629
>     26    2  F     4d+1      0.000000     0.000000     0.000000   
>  -0.000000
>     27    2  F     4d+2     -0.000000    -0.000000    -0.000000     
> 0.115404
>
>  
>
> I do not believe F has 3p orbitals and no 2p orbitals nor does Cs stop at 
> n=4.
>
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