DFT-D2 parameters for tungsten

Andreas Funk andrea... at uni-kassel.de
Mon Feb 22 17:58:13 CET 2016


D3 parameters for tungsten are available in the package. Those found in 
cp2k/tests/QS/dftd3.dat seem to be correct.


Am Montag, 22. Februar 2016 17:24:24 UTC+1 schrieb ashish dabral:
>
> Thanks for your reply Andreas.
>
> I know D3 parameters are more reliable and would like to use them. I used 
> the D2 keyword as mentioned in my post to do simulations for 
> oxygen on substrate and it worked. Same with Nickel, but with tungsten it 
> throws an error that the parameters are not found. I assume the 
> parameters are defined in the package and in case of tungsten they are not 
> found. 
>
> Are D3 parameters also defined in the package? Some posts say that they 
> are not and in that case I will need an external file.
>
> I just wanted to test a couple of things and would move to D3 when more 
> reliability is required and I have the D3 parameters. 
>
> On Monday, 22 February 2016 16:52:20 UTC+1, Andreas Funk wrote:
>>
>> Why do you want to use the D2 parameters? The D3 set of parameters is 
>> much more reliable and the D2 set should no longer be used. If you want to 
>> obtain system-specific coefficients, I recommend to read Ehrlich et al. 
>> (2011) System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of 
>> Adsorption Processes on Ionic Surfaces. ChemPhysChem 12(17): 3414-3420. 
>> doi: 10.1002/cphc.201100521
>>
>> Am Montag, 22. Februar 2016 16:28:22 UTC+1 schrieb ashish dabral:
>>>
>>> Hi,
>>>
>>> Can someone tell me how to obtain DFT-D2 parameters for tungsten?
>>>
>>> I am trying Vanderwal's correction for a tungsten atom on top of a 
>>> substrate using 
>>>
>>> &VDW_POTENTIAL
>>>         POTENTIAL_TYPE PAIR_POTENTIAL
>>>         &PAIR_POTENTIAL
>>>           TYPE DFTD2
>>>           REFERENCE_FUNCTIONAL PBE
>>>           R_CUTOFF  10.0
>>>           SCALING 0.0
>>>         &END PAIR_POTENTIAL
>>> &END VDW_POTENTIAL
>>>
>>> unit cell height is 20 angstrom for the monolayer substrate.
>>> I am getting an error that the dispersion parameters are not found for 
>>> tungsten. I use DZVP-MOLOPT-SR-GTH basis and PBE potential.
>>>
>>> Thanks
>>>
>>>
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