My Community

Dear everyone,

I want to excute MD on Born-Oppenheimer surface.
But I don't know how to excute in VASP.
Is it possible?
As I saw in Hands on tutorial course on VASP,
MAXMIX is related maybe.
If you know, please inform.

the relevant input parameters which you have to set are
IBRION = 0 (default if NSW is not 0 or 1)
NSW number of steps
ISYM = 0
POTIM (time step of motion of the ions)
SMASS (please choose according to the online-handbook,
http://cms.mpi.univie.ac.at/CMSPage/main)
NELMIN (minimum # of electronic steps after each ionic step)
MAXMIX = 50 (keep dielectric function between ionic steps)
(TEBEG (and TEEND)) (initial (and final) T)
LREAL = A (real space projection, to speed up)