[Pw_forum] vdW from low density to high density

[jiayu dai]

Dear QE users,


Recently, i am doing simulations for Ar from low density to high density, including VdW corrections with VdW-DF2 scheme. As i understand, the results with VdW and without VdW should go to the same at high density. The present results show that for the pressure, they are the same at high density, but for the energy, there is visible difference also. So, could anybody explain what's the problem? I think it maybe because that the VdW scheme does not vanish at high density, is it?


Best wishes,


Jiayu Dai--

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Jiayu Dai 

Department of Physics,

National University of Defense Technology

Changsha, 410073, P. R. China

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ampg.nudt.edu.cn

https://www.researchgate.net/profile/Jiayu_Dai

http://scholar.google.com.au/citations?user=aO8hwlgAAAAJ&hl=en
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