Hi,
it seems I encounter a problem.I use three images to caculate energy barrier with NEB and after several iterations there is not update any long in OSZICAR and OUTCAR for several day,but the task is still running. What is the problem?
Here is INCAR:
General
SYSTEM = Ti
PREC = High
# ISTART = 0
# ICHARG = 0
IMAGES = 3
SPRING = -5
Electronic minimization
ENCUT = 400
ENAUG = 613.6
ISIF = 3
NELM = 60
NELMIN = 4
NELMDL = -12
EDIFF = 1E-6
MAXMIX = 80
LREAL = .FALSE.
Ionic relaxation
ALGO = Fast
NSW = 1000
IBRION = 1
NFREE = 2
POTIM = 0.5
EDIFFG = -0.05
LCLIMB = .TRUE.
DOS related parameters
ISMEAR = -5
Parallel related
# LPLANE = .TRUE.
# NPAR = 3
# LSCALU = .FALSE.
# NSIM = 4
----------------------
the forces for three images:
1/OUTCAR: FORCES: max atom, RMS 0.209393 0.170969
01/OUTCAR: FORCES: max atom, RMS 0.184221 0.150416
01/OUTCAR: FORCES: max atom, RMS 0.151272 0.123513
01/OUTCAR: FORCES: max atom, RMS 0.735116 0.600220
01/OUTCAR: FORCES: max atom, RMS 0.140276 0.114535
01/OUTCAR: FORCES: max atom, RMS 0.122263 0.099827
01/OUTCAR: FORCES: max atom, RMS 0.107731 0.087962
02/OUTCAR: FORCES: max atom, RMS 0.000000 0.000000
02/OUTCAR: FORCES: max atom, RMS 0.051139 0.041755
02/OUTCAR: FORCES: max atom, RMS 0.080316 0.065577
02/OUTCAR: FORCES: max atom, RMS 0.083239 0.067964
02/OUTCAR: FORCES: max atom, RMS 0.081236 0.066329
02/OUTCAR: FORCES: max atom, RMS 0.082652 0.067485
02/OUTCAR: FORCES: max atom, RMS 0.081075 0.066198
03/OUTCAR: FORCES: max atom, RMS 0.000000 0.000000
03/OUTCAR: FORCES: max atom, RMS 0.000000 0.000000
03/OUTCAR: FORCES: max atom, RMS 0.017629 0.014394
03/OUTCAR: FORCES: max atom, RMS 0.026096 0.021307
03/OUTCAR: FORCES: max atom, RMS 0.025959 0.021195
03/OUTCAR: FORCES: max atom, RMS 0.032874 0.026842
03/OUTCAR: FORCES: max atom, RMS 0.036063 0.029446
Thanks in advance!
Problem with NEB running
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