# [Pw_forum] request help for gaas band structure

Eyvaz Isaev eyvaz_isaev at yahoo.com
Thu Nov 26 02:34:27 CET 2009

Hi,

--- On Thu, 11/26/09, 程迎春 <yccheng.nju at gmail.com> wrote:

> You can try to use the crystal unit of the k point in your
> gaasban.in file.
>
> K_POINTS  crystal
> 36

This, most likely, will not affect, as K_POINTS provided are in 2\pi/a and cartesian, and look correct.

>
> 2009/11/26 mohsen modaresi <modaresi.mohsen at gmail.com>:

> I do this again with another input files, and gain
> this band structure, the dereference are omited but energy
> scale is not true, I there any problem in my calculations?

Hopefully you mean results obtained by correct atomic positions
(Ga(0,0,0), As(0.25,0.25,0.25)) [as it was reported by Davide C] and correct lattice parameter that is 5.65 Angstrom, but not 4.551Ang as you specified (8.6 a.u). This huge difference can induce big changes in the band structure (in energy scale, as example).

But looking at your band structure it seems you deal with spin-relativistic band structure for GaAs. To compare see PRL 94, 226601 (2005). How about your PsP files, are they fully-relativistic or not?

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com