for finding the path for block band line in any structure that you are working on it you have to follow the following steps. 1- open your structure with xcrysden 2- go to tools- kpath selection 3- it will show your brilloan zone and your reciprocal vectors. 4- select the path as you wish and by selecting any point in briloan zone you will see its coordinate on the right side of the page which you can transfer these coordinates to your band line block 5- just be carefull that when you put these coordinates in your fdf you have to put " reciprocal lattic vectors" (which you can find its right spelling in manual of siesta) in front of the band ling scale now you can do your calculation and get the right results.
________________________________ From: Hamidreza Balangi <[email protected]> To: "[email protected]" <[email protected]> Sent: Saturday, August 17, 2013 8:21 PM Subject: [SIESTA-L] Fw: Alex Pak ... %block BandLines Hi Yes I took the value of output siesta My dos chart is accurate But theband structure is a smooth line. Regards hamidreza balangi 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]
