Periodic DFT calculation with B3LYP

[Abhishek Bagusetty]

Thanks appreciate your help !

On Saturday, June 6, 2015 at 4:02:34 PM UTC+5:30, Rolf David wrote:
>
> Hi Abhishek
>
> It comes from fact than the MOLOPT basis set is very diffuse, so for the 
> HF exchange is very very long, if I remember correctly.
> You can either use the GTH_BASIS or use the ADMM methods ((1) Guidon, M.; 
> Hutter, J.; Vandevondele, J. *J. Chem. Theory Comput.* *2010*, *6*, 
> 2348.), but with B3LYP, I have no idea how to use it, or you can go with 
> the GAPW/All-Electron and "classical" basis sets (6-31+G*, for exemple)
>
> Also you can read: 
> (1) Guidon, M.; Schiffmann, F.; Hutter, J.; Vandevondele, J. *J. Chem. 
> Phys.* *2008*, *128*.
>
> (2) Guidon, M.; Hutter, J.; VandeVondele, J. *J. Chem. Theory Comput.* 
> *2009*, *5*, 3010.
>
> I think if you do a search on this googlegroup, you'll find more 
> information
>
> Y
>
> 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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