DFT-D2 parameters for tungsten
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
> 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:
>>> 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
>>> POTENTIAL_TYPE 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.
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