<div dir="ltr">Hi Rolf,<div> </div><div>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. </div><div> </div><div><div class="prettyprint" style="border: 1px solid rgb(187, 187, 187); word-wrap: break-word; background-color: rgb(250, 250, 250);"><code class="prettyprint"><div class="subprettyprint"> 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</div></code></div> Any ideas.</div><div> </div><div>Thanks ! On Friday, June 5, 2015 at 1:18:14 PM UTC+5:30, Rolf David wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<div> </div><div>the commented part </div><div><div> # &INTERACTION_POTENTIAL</div><div> # POTENTIAL_TYPE SHORTRANGE</div><div> # OMEGA 0.33</div><div> # CUTOFF_RADIUS 0.11</div><div> # T_C_G_DATA /opt/pkg/cp2k/2.6/dist/cp2k/data/t_c_g.dat</div><div> # &END INTERACTION_POTENTIAL</div>needs to be looked.</div><div> </div><div>In your input, you don't have as said shortrange or truncated, you need to uncomment this part and put it into the HF</div><div> </div><div>Or you can use a truncated one</div><div> </div><div> &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</div><div> On Friday, June 5, 2015 at 6:19:19 AM UTC+2, Abhishek Bagusetty wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi All,<div> </div><div>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. </div><div> </div><div>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. </div><div> </div><div>I have attached the input and output file and any pointers related to this issue is greatly appreciated. </div><div> </div><div><div style="border:1px solid rgb(187,187,187);word-wrap:break-word;background-color:rgb(250,250,250)"><code><div>*** 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 ***</div></code></div> </div><div>Thanks ! </div><div>Abhishek</div></div></blockquote></div></div></blockquote></div></div>