[Wien] Nanowire_structure_file_help

[Peter Blaha]

You are starting from a FCC cell !!

You have to create a   P cell, with a small c-lattice parameter 
(corresponding to the desired Au-Au distance) and large a,b parameters.

And: Before running the calculations, "look" at your structure in xcrysden.
PS: Make sure, before running the "bandstructure", you make a 
scf-calculation !


On 12/10/2012 06:06 AM, jyoti thakur wrote:
>
> 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
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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