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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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