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
---------------------------------
Moody friends. Drama queens. Your life? Nope! - their life, your story.
Play Sims Stories at Yahoo! Games.
C.fdf
Description: 968214616-C.fdf
C.out
Description: 404444222-C.out
