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A question on vdW parameter ‘DFTD.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 ‘49 DFT-D2 and DFT-D3 for vdW interaction’ section, “...Also, the interaction can be cut along the a-, b-, and c-axes by ’DFTD.IntDirection’, where 1 means that the interaction is included, and 0 not.” If my understanding is right, ’DFTD.IntDirection 1 1 1’ means the vdW corrections are included in all direction. Is that so? As the example called ‘Dimer-Ben-10.0.dat’ in ‘openmx3.8/work/DFT-D3’ says ‘DFTD.IntDirection 0 0 0’, I am confused if the vdW is applied or not in this demo. Besides, I find that when I change the parameter' from ’DFTD.IntDirection 0 0 0' to ’DFTD.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 ‘DFTD.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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