[CP2K-user] LnPP0 and LnPP1 GTH pseudopotentials and Basis sets for lanthanides

[Vyacheslav Bryantsev]

Dear CP2K Community,

There is a new set of LnPP1 GTH pseudopotential and the associated basis 
sets (developed at PNNL) available in the standard CP2K distribution. 
I have two questions:

1. Pseudopotentials contained in LnPP1_POTENTIALS are slightly different 
from the one contained in the GTH_POTENTIALS file.
For example, for Pr in two cases we have:

//inside  LnPP1_POTENTIALS 

Pr GTH-PBE-q13 

4 6 0 3

0.532486240 2  18.514048206   -0.582682182

4

0.524682347 2   1.598493376    0.440830770

                              -1.719989118

0.461080992 2   0.890293235    0.917885701

                              -1.989243896

0.571698543 1   0.017967543

0.301480737 1 -17.898484476


//inside GTH_POTENTIALS

Pr GTH-PBE-q13 GTH-PBE

    4    6    0    3

     0.53188976    2    16.83551414    -0.43235649

    4

     0.52415103    2    -0.50975406     1.84037783

                                       -2.37591756

     0.48546735    2    -0.98189616     1.60445908

                                       -1.89842158

     0.71653344    1     0.05575046

     0.29937329    1   -17.49550069


I understand that the second set is referred to as LnPP0. Is this correct?


2. In case of heavier Ln, these two pseudopotentials have different cores. 
For example, for Ho we have

//inside  LnPP1_POTENTIALS 

Ho GTH-PBE-q31

4 6 10 11

0.500000000 1  -7.070002029

4

0.242339356 2 237.963483100 -257.518622800

                             293.321138600

0.261022150 2 434.742743633 -250.778942067

                             168.922458067

0.259084819 1 -13.212357286

0.183863195 1 -33.334176813


//inside GTH_POTENTIALS

Ho GTH-PBE-q21 GTH-PBE

    4    6    0   11

     0.51034519    2    17.00694728    -1.14166376

    4

     0.43408065    2    -2.64595349     4.10374692

                                       -5.29791449

     0.43159817    2    -3.06100899     2.73161511

                                       -3.23209058

     0.45020006    1    -0.82014316

     0.25514026    1   -25.40966658


I understand I should use LnPP1_POTENTIALS with BASIS_MOLOPT_LnPP1. 

Which basis sets should be used with the second set of pseudopotentials 
contained in GTH_POTENTIALS? I could not find any other basis sets for Ln 
in the standard distribution.


3. Finally, are there any pseudopotentials for Ln, in which f electrons are 
included in the core?


Thank you,

Slava



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