DFT-D2 parameters for tungsten
ashish dabral
ashishd... at gmail.com
Mon Feb 22 15:30:48 UTC 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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