Nudged Elastic Band Method
Posted: Wed Jun 22, 2011 11:29 pm
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?
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?