Dear Sir,
Thank you for your valuable response . It was my mistake. I was giving wrong
input for unit cell. Actually i think (6,0) zig-zag CNT should have 20 atoms in
it's unit cell.
Marcel Mohr <[EMAIL PROTECTED]> wrote: Dear Vikas
You could delete the *DM file and restart.
However, your unit cell seems not ok?
I would say 6,0 has 24 atoms in the unit cell.
Cheers Marcel
________________________________________________________________________
Marcel Mohr Institut f�r Festk�rperphysik, TU Berlin
marcel${at}physik.tu-berlin.de Sekr. PN 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
On Tue, 24 Jul 2007, vikas thakur wrote:
> Dear all,
> I try to calculate the band structure of (6,0) carbon nanotube. But the i am
> geting large + ve value of energy as follow
>
> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
> siesta: 1 449627.4724 454820.5661 454820.5661********-85.7251
>
> What is this problem? I m attaching my input and out put files with this mail.
>
> Thanking you in advance.
> Vikas Thakur
>
>
>
>
> ---------------------------------
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