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My MD simulation of a single molecule in a box show large fluctuations, where sometimes the energy becomes positive. Here are my input parameters:

SYSTEM = Molecule
ISPIN = 1
PREC = Low
ISTART = 1
ICHARG = 1
NELM = 60
EDIFF = 1E-7
EDIFFG = -0.02
ISMEAR = 0
SIGMA = 0.05
IBRION = 0
NSW = 10000
POTIM = 1.00
TEBEG = 500
APACO = 5.0
ISIF = 2
ISYM = 0
SMASS = 2.0
ALGO = V
GGA = 91
VOSKOWN = 1
LORBIT = 11
LWAVE = .FALSE.
NBLOCK = 1
KBLOCK = 50
BMIX = 2.0
MAXMIX = 50
IDIPOL = 4
DIPOL = 0.5 0.5 0.5

I feel like my thermostat setting is not appropriate. Can anyone make any suggestions? Thanks in advance ...

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