Re: [SIESTA-L] Deforming the shape of supercell

2010-04-12 Por tôpico mahshid hezary
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

Re: [SIESTA-L] Deforming the shape of supercell

2010-04-11 Por tôpico apostnik
; 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

Re: [SIESTA-L] Deforming the shape of supercell

2010-04-11 Por tôpico mahshid hezary
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

Re: [SIESTA-L] Deforming the shape of supercell

2010-04-11 Por tôpico apostnik
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

[SIESTA-L] Deforming the shape of supercell

2010-04-10 Por tôpico mahshid hezary
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