[CP2K-user] [CP2K:16938] Re: "derivatives bigger than 2 not implemented" for truncated PBE0 functional in TDDFPT

[Matt Watkins]

I think that you'll have to remove the  &PBE_HOLE_T_C_LR section for TDDFPT 
calculation at the moment. 
With a 7.5A truncation cutoff it is not going to make a significant 
difference in any case I don't expect.

On Monday, 9 May 2022 at 22:24:41 UTC+1 rassoul... at gmail.com wrote:

> 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
>>
>>
>>
>>
>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f990ed48-0c28-4757-8a7d-02d26d1a592cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220510/8b4ac5f9/attachment-0001.htm>