SYSTEM   = H2O_TiO2
ENMAX    = 400
ISMEAR   =  2
SIGMA = 0.05
ISMEAR   =  0
EDIFF = 1e-6
EDIFFG = -0.05
IBRION = 0
POTIM = 1.
MDALGO = 1    # Andersen Thermostat
TEBEG = 10; TEEND = 10
NSW = 100

