[CP2K-user] [CP2K:16934] Re: "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT

[Leili Rassouli]

Hi  Weibin, 
I have the same problem, did you figure out how to solve this issue? 
Best,
Lili 

On Saturday, May 1, 2021 at 2:32:42 PM UTC-4 lone... at gmail.com wrote:

> 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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