1. Firstly i would like ask whether it is okay to run AIMD at gamma point or gamma centered k-mesh (1 1 1)?
2. Secondly, It is very confusing on vasp wikki to know about the tags for choosing nose-hoover thermostat, etc. Can anybody please suggest me INCAR tags like SMASS, ISIF, MDALGO, IBRION for analyzing the thermal stability of material at set of temperatures like 300K, 500K,etc.
Dear Lalit,
Molecular dynamics is often run with cells large enough, so a single gamma point may be used.
IBRION = 0 because you want molecular dynamics.
ISIF = 2 (NVT) or 3 (NpT).
MDALGO = 2 for Nosé-Hoover thermostat.
SMASS has to be optimised in order not to disturb the natural temperature oscillations too much by the thermostat but still control the temperature effectively. A good starting (and maybe also final) point is SMASS = 1.0.
In addition to VASP manual [www.vasp.at/wiki/index.php/Molecular_dynamics_calculations], you may also like the VASP tutorial [www.vasp.at/tutorials/latest/md].
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