I'm using hydrogen atom adsorbed graphene where Borane(BH3) is used to desorb the hydrogen from surface and adsorb in the nearby site and the calculation does not converge and it takes entire 200 iterations. These are some of the input parameters
NSW = 200
IBRION = 1(2 & 3 were also tried)
SMASS = 2
EDIFF = 1E-04(1E-05)
EDIFFG = 1E-03(-0.05)
ISIF = 2
ISYM = 0
POTIM = 0.4
Dear Erakulan,
Why are you using 'SMASS' in a NEB calculation? How do you choose such value for POTIM?
In my experience using NEB I have never used these tags, and always the calculations converge. Also, when you set an EDIFFG value like that the convergence is bad, in my experience is better to control the convergence with EDIFF.
Regards
I forget it, is better to use the cNEB:
http://theory.cm.utexas.edu/vtsttools/neb.html
The problem has been rectified, the atom numbers has been different in the initial and final images. Once they are same it is converging, however there are parameters that needs to be refined for efficient convergence.
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