HI All
I've set my POSCAR.IS and POSCAR.FS, here's my INCAR
SYSTEM =T2CO2C3N
PREC = Accurate
ENCUT = 600
ALGO = All
ISMEAR = 0
SIGMA = 0.01
# parallelization
LPLANE =.TRUE. # distribute real-space mesh
NPAR = 4
#NCORE = 4 # number of cores per computing node
LORBIT = 11
LREAL=.TRUE.
IALGO = 38
#NELECT = 50 #7*nions+1
# ISPIN = 2
# MAGMOM = 4*0
# relax
ISIF = 3 # 2=atoms, 3=2+lattice, 4=shape+ions
NFREE = 20
NELMIN = 4 # minimum number of electronic steps
NELM = 150
EDIFF = 1E-6 # SCF energy convergence 1E-7
EDIFFG = -0.03 # max force for ionic steps -0.01
NSW = 250 # max ionic steps
NUPDOWN = 0
# outputs
NWRITE = 1 # {0|1|2} default:1
LCHARG =.FALSE.
LWAVE = .FALSE.
LAECHG =.FALSE.
ISTART = 0
ICHARG = 2
IMAGES = 5 # Number of NEB images between the fixed endpoints
SPRING = -5.0 # The spring constant, in eV/Ang^2 between the images; negative value turns on nudging
ICHAIN = 0 # Indicates which method to run. NEB (ICHAIN=0) is the default
LCLIMB =.TRUE. # Flag to turn on the climbing image algorithm
IBRION = 3 # Disbale VASP default optimizers which are basesd on Energy
LNEBCELL =.TRUE. # Flag to turn on SS-NEB. Used with ISIF=3 and IOPT=3
POTIM = 0 # Disbale VASP default optimizers which are basesd on Energy
IOPT = 3 # QM (Quick-Min) force based optimizers is used and good for high force far from minmum
#MAXMOVE = 0.2 # Maximum allowed step size for translation(Default comes with IOPT=3)
TIMESTEP = 0.1 # Dynamical time step (Default comes with IOPT=3)
LSCALAPACK =.FALSE.
I could not able to figure out where I had made the error, could someone help me out
NEB JOB failing for MXene gas conversion pathway
Moderator: moderators
NEB JOB failing for MXene gas conversion pathway
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- vasprun.xml
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Re: NEB JOB failing for MXene gas conversion pathway
If you can post the entire calculation (.tar.gz without CHG* WAV*), I can take a look at it.
Re: NEB JOB failing for MXene gas conversion pathway
Dear Graeme,
The calculation itself did not start, and there is no other files I found
The calculation itself did not start, and there is no other files I found
Re: NEB JOB failing for MXene gas conversion pathway
There should at least be a stdout and/or stderr, which could be written to a file. That is where to look for an error message.