Dear Admin,
My CINEB calculations are not converging. I am trying to moving one H atom on the SiC surface into the subsurface. I used 7 images in the process and with one Gamma point calculation.The optimizer I used is IOPT=2. But after 1000 steps, the NEB is still not converged. It shows that the forces on each image is still very large, even more than 1 eV/A. Here is my INCAR:
general: geometry optimationCalculation
Start Parameters for this run
ISTART = 0
ICHARG = 2
INIWAV = 1
PREC = Accurate
ISMEAR = 0
SIGMA = 0.05
ALGO = Fast
NSIM = 4
LPLANE = .TRUE.
NPAR = 4
ISYM = 0
Electronic minimisation
ENCUT = 500
NELM = 100
NELMIN = 4
LREAL = A
EDIFF = 1E5
LWAVE = .FALSE.
LCHARG = .FALSE.
Ionic relaxation
ISIF = 2
NSW = 1000
EDIFFG = 0.01
ISPIN = 2
LVDW = .TRUE.
IBRION = 3
POTIM = 0
ICHAIN = 0
IMAGES = 7
SPRING = 5
LCLIMB = .TRUE.
IOPT = 2

I also tried to use IOPT=3, with TIMESTEP = 0.1, it is still not converged.
Thank you very much for your help!
Force convergence problem
Moderator: moderators
Re: Force convergence problem
Here are my vaspgr files. Thank you very much in advance!
 Attachments

 vaspgr.tar.gz
 (109.79 KiB) Downloaded 262 times

 Site Admin
 Posts: 1860
 Joined: Tue Apr 26, 2005 4:25 am
 Location: University of Texas at Austin
 Contact:
Re: Force convergence problem
I would need to see the calculation to understand the problem.