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
In NEB first image slide back to initial
Moderators: Global Moderator, Moderator
-
psriv
- Newbie
- Posts: 15
- Joined: Tue Sep 02, 2014 5:18 am
- License Nr.: 5-183
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: In NEB first image slide back to initial
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP