Hi,
I apply the below parameters for a metal oxide-hydrocarbon system in VASP module, but the difference between energies in transition state and that of reactant is a bit high (aound 20 eV). Are there any parameters can be modified for accurate result?
Thanks,
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ENCUT=400.0 ! cut off plane wave in eV
NSW=300 ! no of ionic steps
EDIFF=1E-4 ! eV
IBRION=2 ! the most reliable ion moving relaxation algorithm,
ISTART=1 ! start from scratch, p. 55
LREAL=AUTO ! p. 70, default = .FALSE.
NSIM=4 ! p. 77 or 79, default = 4
IALGO=48 ! p. 76/77, integer selecting algorithm (48 is the most reliable)
ISPIN=2
ISMEAR=0
IVDW=1
VDW_S6=0.75
IMAGES = 4
SPRING = -5
ALGO = N
POTIM = 1.0
LCLIMB = .TRUE.
NFREE=2
LDAU=.TRUE.
LASPH=.TRUE.
LDAUTYPE = 2
LDAUL= 3 -1 -1 -1
LDAUU= 6 0 0 0
LDAUJ= 1 0 0 0
LDAUPRINT=2 ! maximum verbosity
LMAXMIX=4
LORBIT=11
AMIX=0.2
BMIX=0.0001
AMIXMAG=0.8
BMIXMAG=0.0001
VOSKOWN=1
LWAVE=.FALSE.
GGA = PE
since your current result is wrong, so you shall ask how to get correct results, not accurate results. The wrong transition state may be caused by the bad initial reaction path you have set.
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