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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