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
