Hello,
I currently ran a calculation using the elastic band method, but it seems that the first image's calculations finished before the others which we believe caused the other images to quit. The program continued running, but nothing was being calculated. My INCAR file is
PREC = Normal
IBRION = 2
NSW = 300
ISIF = 2
NELM = 200
NELMIN = 2
ENCUT = 250.0
EDIFF = 1.0e-04
EDIFFG = 1.0e-03
GGA = PE
ISTART = 0
ICHARG = 2
LWAVE = .True.
LCHARG = .True.
IALGO = 38
LREAL = Auto
ISMEAR = 1
Sigma = 0.05
IMAGES = 8
NPAR = 4
Any ideas?
Nudged Elastic Band Method
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nate84
Nudged Elastic Band Method
Last edited by nate84 on Wed Jun 22, 2011 11:29 pm, edited 1 time in total.
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kambiz
- Full Member
- Posts: 105
- Joined: Tue Oct 12, 2010 11:10 pm
Nudged Elastic Band Method
Hi,
FOR NEB we use IBRION = 3 (Damped MD) with a proper POTIM. Maybe It ll help you in case of Elastic Band.
manual also says that: LSCALAPACK = .FALSE.
Why your r using NELM = 200
!!!
Cheers
FOR NEB we use IBRION = 3 (Damped MD) with a proper POTIM. Maybe It ll help you in case of Elastic Band.
manual also says that: LSCALAPACK = .FALSE.
Why your r using NELM = 200
!!!Cheers
Last edited by kambiz on Thu Jun 23, 2011 8:17 am, edited 1 time in total.