In NEB first image slide back to initial
Posted: Fri Apr 17, 2015 4:48 am
Dear VASP Admin and usrs,
I'm facing a strange problem. While calculating the diffusion barrier for O movement in Ta (3x3x3) supercell with 5 images, I find that the first and second last image slide to initial (01/CONTACR is similar to 00/POSCAR) and final (04/CONTACR is similar to 05/POSCAR) configuration, respectively.
My INCAR is
=============================================
Start parameter for this run:
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
INIWAV = 1 electr : 0-lowe 1-rand
Electronic Relaxation 1
ENCUT = 500 eV
IALGO = 48
NELM = 220
NELMIN = 0
NELMDL = -5 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
LPLANE = .T
NPAR = 6
NSIM = 1
Ionic Relaxation
NSW = 500
EDIFFG = -3.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = 0
ISPIN = 1
IBRION = 2
POTIM = 0.4
VOSKOWN = 1
LVDW = .T.
LWAVE = .FALSE.
LCHARG = .FALSE.
DOS related values:
SIGMA = 0.05
ISMEAR = 0 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LSCALAPACK= .FALSE.
ICHAIN = 0
IMAGES = 6
SPRING = -5
#LCLIMB = .TRUE.
=============================================
And I have taken 4x4x4 kpoints for ~ 10x10x10 A supercell.
Any suggestions or comments to solve this problem.
Thanking you for your help.
Best regards,
PS
I'm facing a strange problem. While calculating the diffusion barrier for O movement in Ta (3x3x3) supercell with 5 images, I find that the first and second last image slide to initial (01/CONTACR is similar to 00/POSCAR) and final (04/CONTACR is similar to 05/POSCAR) configuration, respectively.
My INCAR is
=============================================
Start parameter for this run:
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
INIWAV = 1 electr : 0-lowe 1-rand
Electronic Relaxation 1
ENCUT = 500 eV
IALGO = 48
NELM = 220
NELMIN = 0
NELMDL = -5 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
LPLANE = .T
NPAR = 6
NSIM = 1
Ionic Relaxation
NSW = 500
EDIFFG = -3.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = 0
ISPIN = 1
IBRION = 2
POTIM = 0.4
VOSKOWN = 1
LVDW = .T.
LWAVE = .FALSE.
LCHARG = .FALSE.
DOS related values:
SIGMA = 0.05
ISMEAR = 0 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LSCALAPACK= .FALSE.
ICHAIN = 0
IMAGES = 6
SPRING = -5
#LCLIMB = .TRUE.
=============================================
And I have taken 4x4x4 kpoints for ~ 10x10x10 A supercell.
Any suggestions or comments to solve this problem.
Thanking you for your help.
Best regards,
PS