Hi,
I want to include vdw interactions in my calculation. But, in vasp, the defaults for VDW_C6 and VDW_R0 are defined only for elements in the first five rows of periodic table (i.e. H-Xe). My system contains heavier elements such as Pt. Do any one knows what values use for these parameters in vasp for Pt or how can I fix the values for Pt.
Hi! There are now two newer flavors of DFT-D correction in VASP, DFT-D2 and DFT-D3. For DFT-D2, yes, you need to supply the corresponding VDW_C6 and VDW_R0 for each atom in your POSCAR. And these values are pre-determined, and are not available for all elements. However, in the newest version, DFT-D3, you do not need to supply these values anymore as these are calculated on the fly, and are adjusted depending on the local geometry of your system. The only catch is that, DFT-D3 only works with VASP ver. 5.3.5 (and maybe up, if there's any). If you have such version, the only thing that you need to do is to include a statement in INCAR, that is IVDW = 11 or 12, depending on the damping factor that you want to include. Hope this helps.
- Badges
- Science topic
- Similar topics
- Filing