I am trying to use Langevin thermostat in VASP: https://cms.mpi.univie.ac.at/wiki/index.php/MDALGO#MDALGO.3D3:_Langevin_thermostat

I have included following suitable tags in INCAR file:

IBRION = 0 !Molecular Dynamics

MDALGO = 3 !Langevin Thermostat

POTIM = 0.5

ISIF =3

LANGEVIN_GAMMA = 5.0 5.0

LANGEVIN_GAMMA_L = 5.0

PMASS = 20

TEBEG = 10

But, I found SMASS=-3(Default value of VASP meaning micro-canonical aka NVE ensemble) and following line in OUTCAR file:

"molecular dynamics for ions

using a microcanonical ensemble"

which means that VASP is not using Langevin thermostat

I am using VASP on my institute's cluster. I checked "makefile.include" file and it has pre-compiler flag -Dtbdyn. Anyone knows what could be the reason that VASP is not invoking Langevin aka NPT thermostat for above tags. Thank you.

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