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 > >
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