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Dear VASP user,
I am doing a NVE molecular dynamics simulation of tungsten. At the end of the simulation when I am seeing the total free energy (E) in the OSZICAR file, it is fluctuating and decreasing contineously. Since the total energy is not constant, is my simulation correct or wrong?
My INCAR file lokks like:
---------------------
ALGO = Fast
ENMAX=478.93 eV
MAXMIX = -45
IBRION = 0
NSW = 200
NBLOCK = 1
POTIM = 3.0
TEBEG = 1200
ISYM = 0
SMASS = -3
LREAL =Auto
LCHARG =.TRUE.
NELM = 40
NELMIN = 4
NELMDL = 0
PREC = LOW
ISTART = 0
ICHARG = 0
ISMEAR = 1
SIGMA=0.1
--------------------
Any kind of help is highly appreciable.
regards
Utpal

Try PREC = MED or HIGH, also you could just set the energy cutoff at a flat 500, you could play around with IBRION = 2 or 3 because your geometry might not be relaxed. After obtaining the best structure you could try using a Nose-Hover Thermostat to see if this makes any difference. Good Luck!

Try PREC = MED or HIGH, also you could just set the energy cutoff at a flat 500, you could play around with IBRION = 2 or 3 because your geometry might not be relaxed. Also, LREAL = Auto might need to be set to LREAL = .FALSE. After obtaining the best structure you could try using a Nose-Hover Thermostat to see if this makes any difference. Reading through the user's manual will help address specific questions for your research. Good Luck!