Dear Sir,
Thank you for guiding me. I was having bad input for unit cell so atomic
positions.
Sir I have one another question
I have not given any information about supercell in input file but siesta out
put is giving like this
superc: Internal auxiliary supercell: 1 x 1 x 5 = 5
superc: Number of atoms, orbitals, and projectors: 240 3120 3840
Is it default? What is it's use in calculation?
Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: It seems that you're using a
_really_ bad .DM file to restart your calculation. The first thing to do should
be to remove the DM.UseSaveDM flag. In addition, you could try using a higher
electronic temperature, since the nanotube is metallic.
Also, your problem shouldn't have anything to do with band structure
calculations, since the BS is done after a self-consistency density matrix is
achieved.
2007/7/24, vikas thakur <[EMAIL PROTECTED]>: 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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