Thank you Prof. Tran On Fri, 4 Aug 2023 at 21:56, <fabien.t...@vasp.at> wrote:
> 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 > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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