Thanks a lot dear Andrei for your help
Best Regards
Mahshid
--- On Sun, 4/11/10, apost...@uni-osnabrueck.de
wrote:
From: apost...@uni-osnabrueck.de
Subject: Re: [SIESTA-L] Deforming the shape of supercell
To: siesta-l@uam.es
Date: Sunday, April 11, 2010, 7:42 PM
> Dear Andrei,
> Tha
; From: apost...@uni-osnabrueck.de
> Subject: Re: [SIESTA-L] Deforming the shape of supercell
> To: siesta-l@uam.es
> Date: Sunday, April 11, 2010, 2:11 PM
>
>
> Dear Mahshid,
>
> your "small" supercell contains two parallel (Zn-O)*4 chains
> with a considerable d
i-osnabrueck.de
Subject: Re: [SIESTA-L] Deforming the shape of supercell
To: siesta-l@uam.es
Date: Sunday, April 11, 2010, 2:11 PM
Dear Mahshid,
your "small" supercell contains two parallel (Zn-O)*4 chains
with a considerable distance between them, so that there are
no bonds between t
Dear Mahshid,
your "small" supercell contains two parallel (Zn-O)*4 chains
with a considerable distance between them, so that there are
no bonds between the chains. You can see it in XCrySDen
if you click on a small icon in the low panel,
the second on the right from the "Dihedral" button,
which i
Thanks for replying dear Andrei
My calculation started with bulk zno( four atoms per unit cell ) .I used
lattice parameters and atoms position of experimental data and
bandstructure,DOS is ok.
Then i made supercell 2*1*2 of the unit cell using wien2k and save it as
zno.xsf . its shape using xc