Error occured when using the basis set for Ce

[X Gao]

 Hi,

I would like to use CP2K to model the surface reactions of CeO2. I took the 
basis set and potential of Ce from the paper JPCC, 117, 23082. However, I 
got the following error when running test calculations. My input file is 
also posted below. I am a beginner of CP2K. May you kindly teach me how to 
proceed? Thanks so much in advance.

 

################### ending part of my output #####################

Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic 
orbitals

               and electronic configurations assigned to each atomic kind

 

 Guess for atomic kind: Ce

 

 Electronic structure

    Total number of core electrons                                         
46.00

    Total number of valence electrons                                      
12.00

    Total number of electrons                                              
58.00

    Multiplicity                                                   not 
specified

    S   [  2.00  2.00  2.00  2.00] 2.00  2.00

    P   [  6.00  6.00  6.00] 6.00

    D   [ 10.00 10.00  1.00]

 

 ************************************************************************

 *** 15:24:22 ERRORL2 in atom_output:atom_print_state processor 0  :: ***

 *** err=-300 condition FAILED at line 120                            ***

 ************************************************************************

 

 

 ===== Routine Calling Stack ===== 

 

            9 calculate_atom_restricted

            8 calculate_atom

            7 calculate_atomic_block_dm

            6 calculate_first_density_matrix

            5 scf_env_initial_rho_setup

            4 init_scf_run

            3 qs_energies_scf

            2 qs_forces

            1 CP2K

 CP2K| condition FAILED at line 120

 CP2K| Abnormal program termination, stopped by process number 0

--------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 

with errorcode 1.

 

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

--------------------------------------------------------------------------   


 

################### my input #####################

&GLOBAL

  PROJECT Ce

  RUN_TYPE ENERGY_FORCE

  PRINT_LEVEL MEDIUM

&END GLOBAL

&FORCE_EVAL

  METHOD QS

  &SUBSYS

    &CELL

      A  10.0000  0.0000  0.0000

      B   0.0000 10.0000  0.0000

      C   0.0000  0.0000 10.0000

    &END CELL

    &COORD

       Ce      -0.418371       0.033114      -0.142384

    &END COORD

   &KIND Ce

      &BASIS

         # Basis Set of Ce taken from JPCC, 117, 23082.

         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

         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

         # Potential of Ce taken from JPCC, 117, 23082.

         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

  &END SUBSYS

  &DFT

    &QS

      EPS_DEFAULT 1.0E-7

    &END QS

    &MGRID

      CUTOFF 200

      NGRIDS 4

      REL_CUTOFF 30

    &END MGRID

    &SCF

      SCF_GUESS ATOMIC

      EPS_SCF 1.0E-05

      MAX_SCF 200

      &DIAGONALIZATION T

        ALGORITHM STANDARD

      &END DIAGONALIZATION

      &MIXING T

        ALPHA 0.5

        METHOD PULAY_MIXING

        NPULAY 5

      &END MIXING

      &PRINT

        &RESTART OFF

        &END RESTART

      &END PRINT

    &END SCF

    &XC

      &XC_FUNCTIONAL PBE

      &END XC_FUNCTIONAL

    &END XC

  &END DFT

&END FORCE_EVAL
 
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