My Community

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?

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