How do I calculate ELF (electron localization function)

Message

Park Sohee · #1 Post by **Park Sohee** » Tue Aug 03, 2010 6:38 am

Dear all.
I am trying to calculate ELF in amophous structure with 160 atoms.
To obtain ELFCAR, I inserted

LELF = .T.
PREC = high

in INCAR file.

However, ELFCARfile I obtained is just like this
----------------------------------------------
AsSe
1.00000000000000
13.960676 0.115873 -0.357121
0.137021 16.430072 0.590513
-0.533379 0.792632 22.009323
As Se
64 96
Direct
0.177251 0.431386 0.683524
0.873334 0.234684 0.804366
0.005115 0.041267 0.427957
.
.
.
.

72 90 120

-----------------------------------------------

There are no data of electron localization function in bottom.
What is the problem?
Could you tell me what I should do? ?! ?!

reduck96 · #2 Post by **reduck96** » Tue Aug 10, 2010 4:36 am

I need more information in INCAR for obtaining ELFCAR.

lgxyz · #3 Post by **lgxyz** » Mon Sep 23, 2013 1:59 am

I got the same problem using 5.2 version
My INCAR is:
SYSTEM = name
ISTART = 0
ICHARG = 2
ENCUT = 400 eV
NELM = 100
NELMIN = 8
EDIFF = 1.0E-4
ALGO = V
ISIF = 2
ISMEAR = 1
SIGMA = 0.2
GGA = 91
VOSKOWN = 1
PREC = High
LREAL = AUTO
LELF = .TRUE.
Thanks for any suggestions.