 PREC = Normal    ! standard precision 
 ENMAX = 400      ! cutoff should be set manually
 ISMEAR = 0 ; SIGMA = 0.1

 IBRION = 0       ! molecular dynamics
 NSW = 100        ! 100 steps
 POTIM = 1.0      ! timestep 1 fs

 SMASS = -3       ! Nose Hoover thermostat
 TEBEG =  2000 ; TEEND = 2000 ! temperature

 
