Structural Distortion during NEB run
Posted: Sun Aug 31, 2014 8:56 am
Dear Admin and users,
I am facing a strange problem, during the NEB run, the structure of images gets distort. I wonder if anyone has faced this kind of problem?
I am studying the diffusion of a single vacancy in MoS2 type systems. Unit cell size is ~ 13.4 A along x and y direction. My INCAR file is as follows:
==============================================================
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
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
MAXMIX = -12
LORBIT = 11
LPLANE = .T
NPAR = 8
NSIM = 1
Ionic Relaxation
NSW = 1000
EDIFFG = -1.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = 2
ISPIN = 2
MAGMOM = 47*3.2
IBRION = 3
LCORR = .TRUE.
POTIM = 0.01
VOSKOWN = 1
LVDW = .TRUE.
DOS related values:
SIGMA = 0.1
ISMEAR = 0 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LSCALAPACK= .FALSE.
ICHAIN = 0
IMAGES = 6
SPRING = -5
=====================================================
Your suggestions and comments may help me.
Thanking you.
Regards,
PS
I am facing a strange problem, during the NEB run, the structure of images gets distort. I wonder if anyone has faced this kind of problem?
I am studying the diffusion of a single vacancy in MoS2 type systems. Unit cell size is ~ 13.4 A along x and y direction. My INCAR file is as follows:
==============================================================
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
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
MAXMIX = -12
LORBIT = 11
LPLANE = .T
NPAR = 8
NSIM = 1
Ionic Relaxation
NSW = 1000
EDIFFG = -1.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = 2
ISPIN = 2
MAGMOM = 47*3.2
IBRION = 3
LCORR = .TRUE.
POTIM = 0.01
VOSKOWN = 1
LVDW = .TRUE.
DOS related values:
SIGMA = 0.1
ISMEAR = 0 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LSCALAPACK= .FALSE.
ICHAIN = 0
IMAGES = 6
SPRING = -5
=====================================================
Your suggestions and comments may help me.
Thanking you.
Regards,
PS