A question on vdW parameter eDFTD.IntDirection'|
- Date: 2018/08/30 15:38
- Name: ZHOU Jiaqi
- Dear users and developers,
I have a question related to vdW.
As the manual says in e49 DFT-D2 and DFT-D3 for vdW interactionf section, g...Also, the interaction can be cut along the a-, b-, and c-axes by fDFTD.IntDirectionf, where 1 means that the interaction is included, and 0 not.h
If my understanding is right, fDFTD.IntDirection 1 1 1f means the vdW corrections are included in all direction. Is that so?
As the example called eDimer-Ben-10.0.datf in eopenmx3.8/work/DFT-D3f says eDFTD.IntDirection 0 0 0f, I am confused if the vdW is applied or not in this demo.
Besides, I find that when I change the parameter' from fDFTD.IntDirection 0 0 0' to fDFTD.IntDirection 1 1 1', the output file, *.Band, remains the same. Does anyone have idea on this?
Thank you very much for your kind help!