[CP2K-user] [CP2K:20487] Re: wB97X-D functional with libxc-3.0.0

[ışılay öztürk]

Hello,

In this input did you try to apply wB97-D or wB97X-D3.. I am trying to use  
wB97-D so any feed back can be useful for me

Best 

Işılay

28 Haziran 2017 Çarşamba tarihinde saat 17:30:42 UTC+2 itibarıyla John Herr 
şunları yazdı:

> 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 <(517)%20873-8137>
>  Total Coulomb   Energy =        47.1112629588
>  Alpha Exchange  Energy =       -1.4239467336 <(423)%20946-7336>
>  Beta  Exchange  Energy =       -1.4239467336 <(423)%20946-7336>
>  DFT   Exchange  Energy =      -6.0846516212
>  DFT Correlation Energy =        -0.4328050558 <(432)%20805-0558>
>  Nuclear Repu.   Energy =         9.3505861434 <(350)%20586-1434>
>  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 
> -1.09E-09
>
>   *** SCF run converged in    11 steps ***
>
>
>   Electronic density on regular grids:               -7.9264937891        
> 2.0735062109
>   Core density on regular grids:                       10.0000000000       
> -0.0000000000
>   Hard and soft densities (Lebedev):               -16.3078231164 
> <(307)%20823-1164>      -14.2343170120 <(234)%20317-0120>
>   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:                
> 0.00000020808927
>   Self energy of the core charge distribution:                   
> -75.73106814560732
>   Core Hamiltonian energy:                                             
> -5.18060334470231
>   Hartree energy:                                                 
>           21.19955249945549
>   Exchange-correlation energy:                                       
> -2.68058148507007
>   Hartree-Fock Exchange energy:                                   
> -2.84801596711676
>
>   GAPW| Exc from hard and soft atomic rho1:                 
> -3.83867168544622
>   GAPW| local Eh = 1 center integrals:                           
> -7.34325082876699
>
>   Total energy:                                                            
> -76.42263874916490
>
> 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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