DFT-D2 parameters for tungsten
ashishd... at gmail.com
Mon Feb 22 18:05:18 CET 2016
Thanks a lot Andreas! I will use them.
On Monday, 22 February 2016 17:58:13 UTC+1, Andreas Funk wrote:
> 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:
>>>> 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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