[CP2K-user] "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT

[Weibin Chu]

Dear CP2k users and developers,

I am using CP2K 8.1 to an LR-TDDFPT calculation with truncated PBE0 
functional for a periodic system, and I get this error. I am wondering if 
anyone also run into the same issue and could help me with it.

I tried Matt's suggestion in another post that adding EXCH_CORRECTION_FUNC 
PBEX, but it still gives the same error.

The calculation can go through without &PBE_HOLE_T_C_LR section or a pure 
PBE0 functional without any truncation or a PBE functional.

I have attached my input at the end. 

Best,
Weibin

*******************************************************************************
 *   ___                                                                    
   *
  *  /   \                                                                  
    *
  * [ABORT]                                                                
     *
  *  \___/                derivatives bigger than 2 not implemented        
     *
  *    |                                                                    
    *
  *  O/|                                                                    
    *
  * /| |                                                                    
    *
  * / \                                            
xc/xc_xpbe_hole_t_c_lr.F:364 *
 *******************************************************************************


&FORCE_EVAL
     METHOD Quickstep
     &PROPERTIES
          &TDDFPT
               NSTATES     10              
               MAX_ITER    100           
               CONVERGENCE [eV] 1.0e-5   
          &MGRID
                CUTOFF 400  # separate cutoff for TDDFPT calc
           &END
          &END TDDFPT
      &END PROPERTIES

      &DFT
           UKS
           CHARGE -1
           BASIS_SET_FILE_NAME  GTH_BASIS_SETS
           BASIS_SET_FILE_NAME  BASIS_ADMM
           POTENTIAL_FILE_NAME  GTH_POTENTIALS
           &MGRID
                CUTOFF      600
                REL_CUTOFF  50
           &END MGRID
           &AUXILIARY_DENSITY_MATRIX_METHOD
                ADMM_PURIFICATION_METHOD NONE
                EXCH_CORRECTION_FUNC PBEX
            &END
            &SCF
                 SCF_GUESS RESTART
                 EPS_SCF 5.0E-7
                 MAX_SCF 30
                &OT
                      MINIMIZER DIIS
                      PRECONDITIONER FULL_SINGLE_INVERSE
                &END
                &OUTER_SCF
                     EPS_SCF 5.0E-7
                     MAX_SCF  10
                &END
            &END SCF
            &PRINT
                 &MO_CUBES
                       WRITE_CUBE .FALSE.
                       NLUMO 20
                       NHOMO 2
                  &END MO_CUBES
             &END
            &XC
                 &XC_FUNCTIONAL 
                      &PBE
                          SCALE_X 0.6
                          SCALE_C 1.0
                       &END
                       &PBE_HOLE_T_C_LR
                            SCALE_X 0.4        
                            CUTOFF_RADIUS 7.5  
                       &END
                  &END XC_FUNCTIONAL
                 &XC_GRID
                       XC_DERIV SPLINE3_SMOOTH      # this is needed for 
the 2nd          
                 &END XC_GRID
                 &HF
                       FRACTION 0.4
                       &SCREENING
                            EPS_SCHWARZ 1.0E-10
                            SCREEN_ON_INITIAL_P FALSE
                        &END
                        &MEMORY
                              MAX_MEMORY 9000
                              EPS_STORAGE_SCALING 0.1
                         &END
                         &INTERACTION_POTENTIAL      ! Sets up interaction 
potential between the                               POTENTIAL_TYPE 
TRUNCATED  ! the potential is  truncated
                             CUTOFF_RADIUS 7.5         
                             T_C_G_DATA ./t_c_g.dat    ! external file with 
parameters needed to 
                         &END
                     &END
                &VDW_POTENTIAL
                     POTENTIAL_TYPE NON_LOCAL
                     &NON_LOCAL
                          TYPE RVV10
                          KERNEL_FILE_NAME rVV10_kernel_table.dat
                          CUTOFF 600
                      &END
                 &END
            &END
  &END




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