H diffusion pathway using NEB and CI-NEB

Questions of type "How do I calculate xxx ?"
(Open discussion, limited support from the helpdesk.)

Moderators: Moderator, Global Moderator

H diffusion pathway using NEB and CI-NEB

Postby anilboda » Fri Nov 10, 2017 5:54 am

Hi,

I was running NEB calculation to find activation barrier for H in Fe system. When i run the job, both NEB & CI-NEB is giving the same result.

NEB INCAR

# Basic setup:
ISPIN = 2
LSORBIT = .FALSE.
# not using Hubbard U

# Accuracy controls:
PREC = High
# Use default energy cutoff for PREC

# Electronic loop controls:
ALGO = Normal # Normal (Davidson)
EDIFF = 0.000100
NELMIN = 2
NELM = 60
TIME = 0.400000
ISMEAR = -1 # Fermi smearing
SIGMA = 0.200000 # eV
# NBANDS - using default

# Relaxation control:
IBRION = 1 # Quasi-Newton (RMM-DIIS)
NSW = 100
POTIM = 0.500000
ISIF = 2 # Ions
EDIFFG = -0.010000
# NEB controls:
IMAGES = 7
SPRING = -5.000000

CI-NEB INCAR
ISPIN = 2
LSORBIT = .FALSE.
# not using Hubbard U

# Accuracy controls:
PREC = High
# Use default energy cutoff for PREC

# Electronic loop controls:
ALGO = Normal # Normal (Davidson)
EDIFF = 0.000100
NELMIN = 2
NELM = 60
TIME = 0.400000
ISMEAR = -1 # Fermi smearing
SIGMA = 0.200000 # eV
# NBANDS - using default

# Relaxation control:
IBRION = 1 # Quasi-Newton (RMM-DIIS)
NSW = 100
POTIM = 0.500000
ISIF = 2 # Ions
EDIFFG = -0.010000
# NEB controls:
IMAGES = 7
SPRING = -5.000000
LCLIMB = .TRUE.
# Properties:
LCHARG = .FALSE.
LWAVE = .FALSE.
LELF = .FALSE.
LVTOT = .FALSE.
LVHAR = .FALSE.

So please comment.

Regards,
Anil
anilboda
Newbie
Newbie
 
Posts: 2
Joined: Mon Feb 14, 2011 5:33 am

Re: H diffusion pathway using NEB and CI-NEB

Postby Kester » Wed Apr 25, 2018 11:50 am

It seems that you have not set the required parameters in your INCAR,

IOPT = 0
IBRION = 3
POTIM = 0

It could be the same NEB calculation, not CI-NEB.
Kester
Newbie
Newbie
 
Posts: 6
Joined: Fri May 21, 2010 6:23 am


Return to Physics questions

Who is online

Users browsing this forum: No registered users and 1 guest