wB97X-D functional with libxc-3.0.0

John Herr jhe... at nd.edu
Wed Jun 28 15:30:42 UTC 2017

I'm trying to get the wB97X-D functional working in cp2k-4.1. I have 
already compiled cp2k with libxc-3.0.0, and I am trying to compare a 
calculation of a single water molecule with q-chem to make sure it's 
correct (will compare with more later, just using this as a starting 
point). For reference I am using the 6-311g** basis. In q-chem I can get an 
energy component breakdown like this

  Cycle       Energy         DIIS Error
    1     -76.3663998805      1.11E-01
    2     -76.3620453973      2.72E-02
    3     -76.3749719700      2.59E-02
    4     -76.4212961721      1.07E-03
    5     -76.4213693768      2.28E-04
    6     -76.4213747966      2.02E-05
    7     -76.4213748557      1.79E-06 Convergence criterion met
 One-Electron    Energy =      -123.5178738137
 Total Coulomb   Energy =        47.1112629588
 Alpha Exchange  Energy =       -1.4239467336
 Beta  Exchange  Energy =       -1.4239467336
 DFT   Exchange  Energy =      -6.0846516212
 DFT Correlation Energy =        -0.4328050558
 Nuclear Repu.   Energy =         9.3505861434
 Nuclear Attr.   Energy =       -199.8742482744
 Kinetic         Energy =            76.3563744607

which I would like to compare with cp2k to make sure the components of the 
energy are right, but I can't seem to figure out how to get these to print, 
or what to compare them to out of what does print out. Here is the energy 
breakdown after the last iteration from cp2k

    11 DIIS/Diag.  0.73E-05    1.6     0.00000731       -76.4226387492 

  *** SCF run converged in    11 steps ***

  Electronic density on regular grids:               -7.9264937891        
  Core density on regular grids:                       10.0000000000       
  Hard and soft densities (Lebedev):               -16.3078231164      
  Total Rho_soft + Rho1_hard - Rho1_soft       -9.9999998935
  Total charge density (r-space):                      0.0000001065
  Total Rho_soft + Rho0_soft (g-space):           0.0000001024

  Overlap energy of the core charge distribution:                
  Self energy of the core charge distribution:                   
  Core Hamiltonian energy:                                             
  Hartree energy:                                                           
  Exchange-correlation energy:                                       
  Hartree-Fock Exchange energy:                                   

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

  Total energy:                                                            

I have attached my cp2k input file. I think that I have the HF interaction 
potential set correctly, but not 100% sure on that. As far as the vdW 
potential, I am not sure what to set, as it seems that cp2k only has the 
zero damping and Becke-Johnson damping function, but the damping function 
in wB97X-D is different from either of these. Any help with this would be 
much appreciated.

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