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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