the structure is damaged using the NEB calculation
Posted: Mon Jul 01, 2013 1:10 pm
as one N atom from the interstitial site to the another
dear professor, when i perform the NEB calculation, there is a problem i have met. the structrue is damaged. I use the IBRION=3 ,EDIFFG = -1, POTIM = 0, IOPT = 3.
the INCAR is shown as follow:
PREC = Normal
ENCUT = 400.000
IBRION = 3
NSW = 30
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -1
VOSKOWN = 1
NBLOCK = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
IMAGES = 6
SPRING = -5
LCLIMB = .TRUE.
POTIM = 0
IOPT = 3
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.25 0.73 0.75
this is one of the transition states of system
[attachment=1]NEB-Ninter--No-Osub--Ointer-442-6images-6-29-node4.zip[/attachment]
dear professor, when i perform the NEB calculation, there is a problem i have met. the structrue is damaged. I use the IBRION=3 ,EDIFFG = -1, POTIM = 0, IOPT = 3.
the INCAR is shown as follow:
PREC = Normal
ENCUT = 400.000
IBRION = 3
NSW = 30
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -1
VOSKOWN = 1
NBLOCK = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
IMAGES = 6
SPRING = -5
LCLIMB = .TRUE.
POTIM = 0
IOPT = 3
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
RWIGS = 1.25 0.73 0.75
this is one of the transition states of system
[attachment=1]NEB-Ninter--No-Osub--Ointer-442-6images-6-29-node4.zip[/attachment]