Question about basis set of Ce

[stclair]

Dear CP2K Users and Developers,

     I have no much experience about the basis set format. Below is the 
basis set I found from JPCC paper (JPCC, 2013, 117, 23082−23089). I applied 
it into simulation of CeO2 with the setting shown below but I cannot 
reproduce the electron configuration reported in the paper: 
cannot  correctly localize the extra electron. I think it is resulted from 
the geometry deference: the two oxygen atoms in the structure from the JPCC 
paper shrinkage more toward oxygen vacancy (see attached pictures). I am 
not sure if it is due to the wrong setting of basis set. The JPCC paper 
added uncontracted Gaussian f functions to model 4f states.I add these 
gaussian f functions at the end of section BASIS ( like what I did below). 
Is that right way to use it or there is other keywords need to be used to 
handle these uncontracted Gaussian f functions? 
     By the way, I am working on using &BS and &CORE_CORRECTION to fix the 
problem, but I think it will be better to confirm I applied the basis set 
correctly since I am not quite familiar about this part.
     Thanks great in advance!
======================= 
   &KIND Ce
      &BASIS
#         Ce Ce_Basis_Set
         5
         2 0 2 6 3 3 2
         4.0260293900 -3.165072E-02 -9.416785E-02 1.690049E-02 
-1.128716E-03 4.943880E-03 -2.491187E-02 1.524771E-03 2.412545E-03
         1.7233502300 2.716941E-01 7.138218E-01 3.443888E-02 9.796519E-02 
-2.910473E-01 -2.920519E-02 -6.109128E-02 1.693880E-02
         0.8016053400 -1.745729E-01 -4.029126E-01 7.964791E-01 
-1.776708E-01 4.625818E-01 -1.079982E-01 1.783731E-01 -6.023538E-02
         0.3629432200 -7.093594E-01 -9.938547E-01 -3.218722E+00 
-2.900076E-01 6.285402E-01 1.537309E+00 4.091688E-01 -2.606908E-01
         0.1421879300 1.823870E-01 -5.410839E-02 3.866696E+00 5.652890E-02 
1.684357E-01 -2.301581E+00 4.887977E-01 -3.557663E-01
         0.0441531200 1.069760E+00 2.879189E-02 -1.761359E+00 1.007066E+00 
-7.698878E-03 1.136371E+00 1.754022E-01 1.095603E+00
# below is the uncontracted Gaussian f functions
         6 3 3 1 1
         6.9560000 1.0000000
         7 3 3 1 1
         2.7930000 1.0000000
         8 3 3 1 1
         1.0680000 1.0000000
         9 3 3 1 1
         0.3499000 1.0000000
       &END BASIS
       &POTENTIAL
#         Ce GTH-PBE
         4 6 0 2
         0.53900468 2 18.85114190 -0.77960224
         4
         0.49808146 2 1.19529290 0.62204575
                                -1.62871685
         0.47069322 2 1.18088300 0.55487102
                                -1.53066452
         0.65606409 1 0.07990999
         0.30705426 1 -17.32458585
       &END POTENTIAL
       &DFT_PLUS_U  .TRUE.
         L         3
         U_MINUS_J [eV] 7.00E+00
       &END DFT_PLUS_U
&END KIND
===================


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