I am doing band gap calculation of above compound, but my band gap is very low (0.203eV). Can somebody tell me why is it so?
With respect to experimental value. Its experimental value is ~1.55-1.66. even i have tried vander wall correction but there is no improvement. my incar file is :
ISMEAR = 0
ICHARG = 2
#NSW = 100
#PREC = Accurate
IBRION = 1
#POTIM = 0.8
ENCUT= 520
#ISIF = 3
LREAL = Auto
#NPAR = 8
EDIFF = 1E-7
EDIFFG = -0.001
ADDGRID = .TRUE.
GGA = ML
LUSE_VDW = .TRUE.
Zab_vdW = -1.8867
AGGAC = 0.000
I measure it by two ways i) by DOSCAR file and ii) by Henklemanl's group script (bandgap.pl )
Wait: What equation do you solve by your calculation? In other words: What kind of calculation do you perform: standard DFT (Kohn--Sham), time-dependent DFT, any kind of GW, or ...?
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