energy convergence question

[Alin Marin Elena]

Dear All,


I try to determine the good box size and density cut-off for a small cluster 
(HF(H_2O)_7) for HCTH120 functional.
However the results that I obtained left me with few questions.
I played with three functionals PBE, BLYP and HCTH120 for different cut-offs 
(280 to 330 in step of 10Ry and Ngrid 5) and plotted the total energy for each 
of them against the box size (a cube) -- see the attached figures pbe.eps, 
blyp.eps and hcth.eps. The calculation seems to converge after but I am a 
little bit troubled by the oscillation that shows. 

Do I miss anything in my input that gives this behaviour?
I attached the input files too..

I used the TZV2P basis set from this
# Joost VandeVondele and Juerg Hutter
# J. Chem. Phys. 127, 114105 (2007)
# URL: http://link.aip.org/link/?JCP/127/114105
# DOI: 10.1063/1.2770708

and the GTH potentials.

I also investigated two other basis sets TZVP and TZV2PX the behaviour is the 
same.. just the energies different as expected...

Alin




-- 
 Without Questions there are no Answers!
 _____________________________________________________________________
  Alin Marin ELENA
  Advanced Molecular Simulation Research Laboratory
  School of Physics, University College Dublin
  ----
  Ardionsamblú Móilíneach Saotharlann Taighde
  Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath

  -----------------------------------------------------------------------------------
  http://alin.elenaworld.net
  ______________________________________________________________________
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