[Wien] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2

[fabien.tran at vasp.at]

Information can be found in
https://doi.org/10.1103/PhysRevMaterials.3.063602
https://doi.org/10.1103/PhysRevMaterials.2.034005
https://doi.org/10.1002/adts.202200055
and in many others.

On 04.08.2023 12:33, shamik chakrabarti wrote:
> Dear Wien2k users,
> 
>                           I have used rev-vdW-DF2 to simulate lattice
> parameters of MoSe2. I have obtained well ,matched values for a & b
> (3.2826 Ang) where c has been found to be largely overestimated. We
> have found c = 14.7804 Ang while the experimental lattice parameter is
> 12.927 Ang. I have used Rmt*Kmax=9, Gmax=25 & 32 k-points.
> 
> Should I need to do a trial & error to see which nlvdw functional is
> more appropriate for estimating the c lattice parameter more
> accurately than achieved with  rev-vdW-DF2.
> 
> Looking forward to your comments & suggestions.
> 
> with regards,
> 
> --
> 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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