Periodic DFT calculation with B3LYP

[Abhishek Bagusetty]

Hi Rolf,

I have used the truncated interaction potential and that has addressed the 
WARNING but the issue currently I am facing is that the calculations seems 
to hang at the SCF wavefunction optimization. 


SCF WAVEFUNCTION OPTIMIZATION

 ----------------------------------- OT 
---------------------------------------

 Allowing for rotations:  F

 Optimizing orbital energies:  F

  Minimizer      : DIIS                : direct inversion

                                        in the iterative subspace

                           using      : -   7 DIIS vectors

                                        - safer DIIS on

 Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c
+const)(Sc)^T

  Precond_solver : DEFAULT

  stepsize       :    0.08000000

 energy_gap     :    0.08000000

 eps_taylor     :   0.10000E-15

 max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy    
Change

  
------------------------------------------------------------------------------

 Trace(PS):                                  192.000000000

 Electronic density on regular grids:       -191.9999999586        
0.0000000414

 Core density on regular grids:              192.9999999888       -
0.0000000112

 Total charge density on r-space grids:        1.0000000302

  Total charge density g-space grids:           1.0000000302


  HFX_MEM_INFO| Est. max. program size before HFX [MB's]:                   
 134

Any ideas.

Thanks !

On Friday, June 5, 2015 at 1:18:14 PM UTC+5:30, Rolf David wrote:
>
> 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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