[CP2K-user] [CP2K:21955] Which auxiliary basis set should I use for ADMM calculations?

[Torstein Fjermestad]

Dear all, 

I am doing a PBE0 calculation. 
For the primary basis set, I use TZVP-MOLOPT-PBE0-GTH; for the 
pseudopotential, I use GTH-PBE0; and for the auxiliary basis set, I use 
FIT3. 

Using Si as an example, the exact numbers are the following:

*PRIMARY BASIS SET*
# Si [12s12p4d|3s3p1d]
# SOURCE: 
https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/BASIS_MOLOPT_UZH#L5260
Si  TZVP-MOLOPT-PBE0-GTH-q4 TZVP-MOLOPT-HYB-GTH-q4
1
2 0 2 4 3 3 1
  1.213658630823 -0.030815174945 -0.634072471864 -0.542641279521 
 0.136162907866  0.066271452739  0.848730515959  0.278715935685
  0.428809571621  0.005952863069  0.570670193748  0.150997228423 
-0.777588638886 -0.496367537858  0.304840077053  0.788029670430
  0.165906813294 -0.876412895115  0.270751967113 -0.381705514748 
-0.613274545168  0.667988337027 -0.181028440213  0.547416077765
  0.042600429814 -0.480536601823 -0.446072867026  0.732830934650 
 0.026644013324  0.550471564668  0.392374492719  0.040771356636

*PSEUDOPOTENTIAL*
# Si [10|2s2p]
# SOURCE: 
https://github.com/cp2k/cp2k/raw/ac0226eb549c7ef1ea50d0597d545f29d4c8fc87/data/POTENTIAL_UZH#L6300
Si  GTH-PBE0-q4 GTH-HYB-q4
2 2 0 0
      0.44599315   2    -6.14101714     0.02439420
     2
      0.43467858   2     8.97165588    -2.70628598
                                        3.49478023
      0.49725736   1     2.43351142
*AUXILIARY BASIS SET*
Si FIT3
 6
 1  0  0  1  1
  0.09648 1.0
 1  0  0  1  1
  0.24696 1.0
 1  0  0  1  1
  1.27756 1.0
 1  1  1  1  1
  0.08949 1.0
 1  1  1  1  1
  0.29563 1.0
 1  1  1  1  1
  2.20247 1.0

I have understood that I should use a primary basis set and a 
pseudopotential that have been generated considering the same number of 
valence electrons. In the example above, this is indicated with the -q4 
label. 

However, shouldn't the same rule also apply when choosing the auxiliary 
basis set?
The FIT3 is from the file BASIS_ADMM of CP2k version 2023.1, but there is 
no q label attached to the names of the auxiliary basis sets. 
Given the atom type, can the auxiliary basis sets be used with any 
pseudopotential?

Thanks for your help.
Best regards,
Torstein


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