[Wien] Nanowire_structure_file_help

[jyoti thakur]

Respected Professor P. Blaha & WIEN2K users:

I am new to WIEN2K & can run the bandstructure calculations for 3d case,
but i am interested in bandstructure calculation of nanowires i.e. 1d case.
I have tried various options to create of single atom.

option 1:
for Au nanowire
a=b=c=4.08 angstrom
alpha=beta=gamma=90
structure =fcc
after creating structure file for Au atom, i went to supercell option as:
unit cell in x-dir: 1
unit cell in y-dir: 1
unit cell in z-dir: 1

Add vacuum to x-dir :0
Add vacuum to y-dir :20
Add vacuum to z-dir :20
Then replacing Au_ super.struct to Au.struct
I run bandstructure calculation.
--------------------------------------------

option 2:
for Au nanowire
a=b=c=4.08 angstrom
alpha=beta=gamma=90
structure =fcc
after creating structure file for Au atom ,i am went to supercell option as:
unit cell in x-dir: 20
unit cell in y-dir: 1
unit cell in z-dir: 1

Add vacuum to x-dir :0
Add vacuum to y-dir :20
Add vacuum to z-dir :20
Then replacing Au_ super.struct to Au.struct

I ran bandstructure calculations. But by both options, i am not getting the
desired results which are cited in literature.
Please point out the mistake done by me.
How to create the exact structure file for this nanowires.Your help and
support in this regard will accelerate my initial work of ph.d thesis.

Jyoti Thakur
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