Hi Yes I took the value of output siesta My dos chart is accurate(with comparable experience). But the band structure is a smooth line.
________________________________ From: Alex Pak <[email protected]> To: Hamidreza Balangi <[email protected]> Cc: "[email protected]" <[email protected]> Sent: Thursday, August 15, 2013 7:34 PM Subject: Re: [SIESTA-L] Re: %block BandLines Are you sure about your lattice constant, lattice vectors, and positions? Remember that both the lattice vectors and ScaledCartesian coordinates are in units of the lattice constant. In other words, your supercell will be defined by your lattice vectors*lattice constant. Likewise, your coordinates will be multiplied by the lattice constant. You should also consider optimizing your lattice constant - graphene is usually around 2.46 Angstrom. In addition, it looks like you set the C-C bond length to your defined lattice constant, which is too large. The lattice constant should define the length of your unit cell in this case. On Thu, Aug 15, 2013 at 8:41 AM, Hamidreza Balangi <[email protected]> wrote: hi >I Made a sheet graphene With 24 atoms in the direction z , y . >But I could not band lines suitable for my system defined >I checked the mail siesta And just to point out is the general >I won the band lines are as follows: >m-γ-k-m * m(√3 /2a ,0) * γ(0 , 0) * k(√3 /2a , 1/2a) >Band structure with putting up the bond lines is a straight line, >No Tghyr does not occur in the energy bands. >Please help me >Thank you >hamidreza balangi > > > > -- Alexander J. Pak Graduate Research Assistant - The Hwang Group Department of Chemical Engineering Cockrell School of Engineering The University of Texas at Austin 1 University Station, C0400 Austin, Texas 78712 CPE 4.422 | O: (512) 471-1839 M: (917) 637-0413 | [email protected]
