QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sayedmesa on November 16, 2010, 19:40

Title: Question in the output?
Post by: sayedmesa on November 16, 2010, 19:40

Dear All,
I found this part of the output:

# Homogeneous Two Probe Configuration
# -----------------------------------------------------------------------------
# Electrode                0      1
Equivalent Atoms      (0, 0) (2, 71)
Electrode Repetitions (3, 3) (3, 3)

Could you please explain me what does mean by "

# Electrode                0      1
Equivalent Atoms      (0, 0) (2, 71)

Regards,
Sayed M

Title: Re: Question in the output?
Post by: zh on November 17, 2010, 09:10

Quote from: sayedmesa on November 16, 2010, 19:40

Could you please explain me what does mean by "

# Electrode                0      1
Equivalent Atoms      (0, 0) (2, 71)

Regards,
Sayed M

I think that the detailed explanation of such part can be found in the manual.

"# Electrode 0, 1" may means two electrodes, i.e., left and right electrodes, which are indexed by 0 and 1, respectively.
"Equivalent Atoms (0, 0) and (2, 71)" means how the atoms in electrodes are aligned with the atoms in the center region.
(0,0)----> the atom with index 0 (i.e., the first atom) in the left electrode is aligned with the atom with index 0 in the center region.
(2,71)------> atom with index 2 (i.e., the third atom) in the right electrode is aligned with the atom with index 71 (i.e., the 72rd) in the center region.
The index of atom is determined by its position listed in your input file.