Yes,it is. You need to set ISIF and MD parameters.

Hi Ren,

Thanks for your concern. Can you please write to me necessary parameters for MD ?

IBRION = 0

NSW = 1000

POTIM = 0.5

ISIF = 3

TEBEG = 1.5

TEEND = 1.5

SMASS= -3

Are these above parameters okay for MD with volume relaxation ?

People are also talking about  Langevin thermostat method for MD with volume relaxation. Which version of VASP is capable for doing so ?

VASP 5.4.1 can do that.

You have to use MDALGO=3 and ISIF=3 to perform a NpT Langevin dynamics.

You can refer to http://cms.mpi.univie.ac.at/wiki/index.php/MDALGO for more details.

Hi Kee,

Thank you very much for your kind concern. I have visited your suggested link.

But how I can decide the initial choices of LANGEVIN_GAMMA, LANGEVIN_GAMMA_L, PMASS parameters ??

How these parameters varies from atom to atom  ?

Is VASP 5.2.12  capable of doing these ?

Best,