DFT-D2 parameters for tungsten

ashish dabral ashishd... at gmail.com
Mon Feb 22 16:30:48 CET 2016


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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