[CP2K-user] [CP2K:20133] Overlap matrix format query

[Krack Matthias]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Zhibo Wang <zhbwng at gmail.com>
Date: Thursday, 25 April 2024 at 21:07
To: cp2k <cp2k 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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