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

[shamik chakrabarti]

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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