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A question on vdW parameter eDFTD.IntDirection'
Date: 2018/08/30 15:38
Name: ZHOU Jiaqi   <jiaqi.zhou@buaa.edu.cn>

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!

Yours sincerely,
Jiaqi
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Re: A question on vdW parameter eDFTD.IntDirection' ( No.1 )
Date: 2018/08/30 22:16
Name: T. Ozaki

Hi,

In the central unit cell the vdW interaction is fully taken into account regardless of
specification for DFTD.IntDirection.

With DFTD.IntDirection one can control the vdW interaction between the central cell and
the periodic images.

Regards,

TO


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