DFT-D2 parameters for tungsten

ashish dabral ashishd... at gmail.com
Mon Feb 22 17:24:23 CET 2016


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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