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.