I want to run molecular dynamics (MD) simulations with VASP for Mg2Si to investigate the simulation time vs ENCUT
and KPOINTS
, but I do not know how to set INCAR tags for example for the first run if ENCUT
= 500 eV with 100fs time then should I change the value of ENCUT
and time for the second run? What parameters of INCAR
will remain the same to compare ENCUT
with simulation time and to get one plot of energy convergence? If the first run goes well should I change my POSCAR
too for the second run as input?
Thanks.