http://www.mail-archive.com/[email protected]/msg05451.html
On Sun, Jun 9, 2013 at 4:04 PM, Gomes Rocha <[email protected]> wrote: > 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 >>> >>> >> >
