[CP2K:5365] Re: Implementing new functionals

[hut... at chem.uzh.ch]

Hi

let's establish a common baseline. Using the attached input
I get the following PBE0 energy for Ne(aug-cc-pVQZ)

 -128.86805545187937

I find a referenz energy of -128.8680317 from other sources.

Can you reproduce those energies with your local implementation
of CP2K and with QChem?

Some other points to consider:
- CP2K and QChem have a totally different way of calculating some
  of the energies. Except for the total energy it is not clear
  which of the intermediate energies to compare. You can establish
  this by comparing maybe HF and PBE calculations.
- There is no way the VV10 (nonlocal dispersion) energies will 
  ever agree. In addition to the different functional implementation
  (rVV10 vs. VV10), CP2K only calculates this energy for the 'smooth'
  density, which is in turn highly run parameter dependent.
  It would be best to compare without this term!

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 06/03/2014 11:25PM
Subject: [CP2K:5365] Re: Implementing new functionals

That wouldn't seem to be the case, it now gives 16.7% of the correct HF exchange energy. The DFT XC energy is unaffected.

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -148.47094303888323
  Core Hamiltonian energy:                                     -0.18026539801860
  Hartree energy:                                              14.53040907815531
  Exchange-correlation energy:                                 -4.05872942140104
  Hartree-Fock Exchange energy:                                -0.55962243700625
  Dispersion energy:                                            0.02879894951182

  GAPW| Exc from hard and soft atomic rho1:                    -6.39896663215167
  GAPW| local Eh = 1 center integrals:                         17.52403430840716

  Total energy:                                              -127.58528459138651

  outer SCF iter =    1 RMS gradient =   0.93E-08 energy =       -127.5852845914
  outer SCF loop converged in   1 iterations or  365 steps


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -127.585284591386511  
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