Relaxation of N2 molecule

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karthik1124 · #1 Post by **karthik1124** » Wed Dec 04, 2013 4:54 pm

Hey all,

I am trying to relax a N2 molecule. But my system is not attempting to relax it and the outputs i am getting, are only for a rigid state.

cat >INCAR <<!
SYSTEM = N
PREC = accurate # precision normal
ENCUT = 395 # cutoff used throughout all calculations
LREAL = .FALSE. # real space projection yes / no
ISMEAR = 0 # method to determine partial occupancies
IBRION = 1
POTIM = 0.5
SIGMA = 0.2

EDIFF = 1e-6
NBANDS = 72
NPAR = 8
!

for k in 1

I have tried the simulation for all possible values of ISMEAR and IBRION..

Please look into this. Thanks

kambiz · #2 Post by **kambiz** » Fri Dec 06, 2013 6:20 am

Hi,
What do you mean by rigid state?
Where is NSW tag for an optimization?

Cheers

karthik1124 · #3 Post by **karthik1124** » Fri Dec 06, 2013 10:53 pm

[quote="kambiz"]Hi,
What do you mean by rigid state?
Where is NSW tag for an optimization?

Cheers[/quote]

Hey kambiz,

By rigid state i meant that the atoms are not relaxing. In the sense, in the VASPOUT file, my calculations converge for a value of energy for a given position. I assume that when the system is allowed to relax, the system further recalculates and obtains the energy for the equilibrium state. But my VASPOUT file shows no sign of further relaxation.

Thanks