Periodic DFT calculation with B3LYP

[Rolf David]

Hi,

the commented part 
      # &INTERACTION_POTENTIAL
      #   POTENTIAL_TYPE SHORTRANGE
      #   OMEGA 0.33
      #   CUTOFF_RADIUS 0.11
      #   T_C_G_DATA /opt/pkg/cp2k/2.6/dist/cp2k/data/t_c_g.dat
      # &END INTERACTION_POTENTIAL
needs to be looked.

In your input, you don't have as said shortrange or truncated, you need to 
uncomment this part and put it into the HF

Or you can use a truncated one

    &INTERACTION_POTENTIAL

     POTENTIAL_TYPE TRUNCATED

     CUTOFF_RADIUS 6.0 (Need to be tuned and <=Lcell/2)

     T_C_G_DATA /PATH/TO/t_c_g.dat

    &END INTERACTION_POTENTIAL



On Friday, June 5, 2015 at 6:19:19 AM UTC+2, Abhishek Bagusetty wrote:
>
> Hi All,
>
> I am trying to do a single point energy calculation of a graphene based 
> system using B3LYP hybrid functional and have been constantly getting this 
> warning. Although the WARNING is pretty descriptive but any corrections to 
> the concerned section did not yield any fruitful results. 
>
> A quick summary of the system and calculations - Graphene based system 
> with PERIODIC in XYZ. Single Point Energy calculations are performed with 
> B3LYP level of theory. I have looked into the test cases for hybrid 
> functions but haven't made any progress with that. 
>
> I have attached the input and output file and any pointers related to this 
> issue is greatly appreciated. 
>
> *** 23:45:43 WARNING in hfx_types:hfx_create_neighbor_cells :: Periodic   
> ***
>
> *** Hartree Fock calculation requested without use of a truncated or      
> ***
>
> *** shortrange potential. This may lead to unphysical total energies. Use 
> ***
>
> *** a truncated  potential to avoid possible problems. hfx_types.F line   
> ***
>
> *** 1436                                                                  
> ***
>
>
> Thanks !
> Abhishek
>
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