DFT-D2 parameters for tungsten

ashish dabral 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:
>>>>
>>>> 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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