<div dir="ltr"> <div style="margin: 0cm 0cm 0pt;">Hi,</div><div style="margin: 0cm 0cm 0pt;"> </div><div style="margin: 0cm 0cm 0pt;">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.</div> ################### 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 </div>