# molecular dynamics (MD)
IBRION = 0     # switch on MD
NSW    = 2000  # number of MD steps
POTIM  = 2.0   # time step in fs

# NVT ensemble
MDALGO = 3               # Langevin thermostat
TEBEG  = 450             # temperature
LANGEVIN_GAMMA = 0.1 0.1 # friction coefficients
ISIF   = 2               # const. volume

RANDOM_SEED = 10 0 0

# production run
ML_LMLFF = .TRUE.
ML_MODE  = RUN
ML_OUTPUT_MODE = 1 # Ensures that PCDAT is printed

# Misc
KPACING   = 300
ISYM = -1
