I'm trying to figure out how to find the electron localization function of the conduction band and valence band using VASP. I can generate an ELFCAR, but when I try to specify looking at a specific band (using IBAND or EINT), the resulting ELFCAR looks exactly the same in the CB as the VB, and those two look the same as the total ELFCAR. This makes me think VASP is just giving me the total ELFCAR of the system.
Does anybody have any pro tips? I'll include the INCAR that I'm currently using.
ENCUT = 400
NCORE = 4
ISPIN = 1
ALGO = Normal
EDIFF = 1.0E-6
LORBIT = 11
ISMEAR = 0
IBRION = -1
ISIF = 3
SIGMA = 0.1
LREAL = Auto
ALGO = VeryFast
PREC = Accurate
ISYM = 0
#POTIM = 0.5
NPAR = 1
LELF = .TRUE.
IBAND = 266 #the CB is at band 266
ICHARG = 11
I don't think you can compute a band decomposed ELF with VASP, as in, I don't think IBAND and EINT are taken into account during the ELF evaluation.
If you want to be sure, you could take a look at the ELF module source code and grep for the key words IBAND and EINT.
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