Perhaps you should check if you are really sampling the Brillouin zone of the crystal properly.
There is a very good answer about this point on this siesta-list written recently by Abraham Hmiel over the title "defining k path for surfaces". I understand you are dealing with crystals (and not surfaces) but it is worth to check it out. best C On 9 June 2013 07:35, neeraj misra <[email protected]> wrote: > Thanks Abraham, > > it is the real crystal structure of TiGeS3 with 4 units in > orthorhombic form. I just took a single unit of TiGeS3 in orthorhombic > form to perform the calculations...may be i just took one unit..can it > because of this > > > On Sun, Jun 9, 2013 at 9:28 AM, Abraham Hmiel <[email protected]> wrote: > >> Neeraj, >> >> We need to see your input .fdf file to make any clear judgment as to what >> is happening in your system. >> >> Regards, >> >> >> On Sat, Jun 8, 2013 at 11:48 PM, neeraj misra <[email protected]>wrote: >> >>> I would very much appreciate if you could give your expert advice on the >>> following. >>> "I have taken crystallographic value to calculate the band structure and >>> density of states of a crystal. We wish to discuss about BS and DOS of >>> crystal.The problem is that we are getting a flat region instead of peak >>> in the BS which needs to be explained and is attached with this mail for >>> your perusal. >>> Your help shall be gratefully acknowledged. >>> with best regards >>> >>> QC >>> >> >> >> >> -- >> *Abraham Hmiel* >> Katherine Belz Groves Fellow in Nanoscience >> Xue Group, College of Nanoscale Science and Engineering at SUNY Albany >> http://abehmiel.net/about >> >> >
