Periodic DFT calculation with B3LYP

Rolf David rolf.d... at
Sat Jun 6 10:32:34 UTC 2015

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


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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