How do I calculate ELF (electron localization function)
Posted: 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? ?! ?!
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? ?! ?!