Ab - initio MD

[karthik1124]

Hey all,

I am trying out an ab-initio MD calculation for a NVT ensemble to see a phase transition in Ni.

This is my INCAR file. I am trying to do a nose hover md calculation
SYSTEM = Ni
PREC = accurate
ENCUT = 350
LREAL = .FALSE.
ISMEAR = -5
EDIFF = 1e-4
NBANDS = 96
KPAR = 8
NCORE = 16
NBLOCK = 10
IBRION = 0
POTIM = 2.5
SMASS = 2
EDIFFG = 1e-3
ISIF = 2
NSW = 200
MAXMIX = 65
ISYM = 0
NPACO = 256
KPACO = 16
NELMIN = 4
MDALGO = 2
TEBEG = 300
TEEND = 300

However, the temperature isnt constant during ionic relaxation and is steadily decreasing. Can you help me out here?

Thanks

[admin]

In NVT the temperature is not constant but varies around some defined value (TEBEG).
The variation is observed when the system is equilibrated. The simulation time
necessary for the eqilibration depends on the character of the system, on the temperature,
how large is the cell, etc. You cannot expect that a solid will be eqilibrated in 200 steps
(NSW = 200).
For a metal use ISMEAR=1, when ISIF=0 IBRION=0 .