Hello, everyone!
Thanks for reading my questions.
I calculated Ti2CO2(2D Mxene) for predicting accurate band gap and band edges.
But, my results under-underestimate the band gap like PBE.
I really investigated why this differences occurred but i can`t find it, so i would like to ask some wrong things in my INCAR.
INCAR:
SYSTEM = Hybird Functional
ISTART = 1
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .TRUE.
LVTOT = .TRUE.
LVHAR = .FALSE.
LELF = .TRUE.
LORBIT = 11
NEDOS = 1000
NCORE = 8
#LVTOT = .TRUE.
ISPIN = 2
IVDW = 12
IDIPOL = 3
##### SCF #####
ENCUT = 500
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-5
NELMIN = 5
NELM = 300
GGA = PE
LREAL = .FALSE.
# PREC = Accurate
# ISYM = 3
##### Geo opt #####
EDIFFG = -0.01
IBRION = 2
POTIM = 0.2
NSW = 0 # no Geo_opt
ISIF = 2 # 2 not optimize cell
#### HSE ####
LHFCALC = .TRUE.
AEXX = 0.25
HFSCREEN = 0.2
ALGO = Damped # or Damped
TIME = 0.4
Please tell me what is wrong in my INCAR;
Is there a literature reference which claims that this functional/Basis set combination yields highly accurate results for this particular system?
Otherwise, a hybrid functional doesn't automatically make your results good, it just increases the probability for an improvement.
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