[Pw_forum] q-points for antifluorite structure

[Eyvaz Isaev]

Dear Bipul,

For face centered cubic lattice the high symmetry directions are

G(000)-X[100]-X[110]-G-L(1/2,1/2,1/2)-X(100)-W(1,1/2,0)-L

Note there is no X[100]-X[110] direction, this is only to show that the end points for G-X[100] and G-X[110] directions are the same.

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


--- On Sat, 12/27/08, Bipul Rakshit <bipulrr at gmail.com> wrote:

> From: Bipul Rakshit <bipulrr at gmail.com>
> Subject: [Pw_forum] q-points for antifluorite structure
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Saturday, December 27, 2008, 4:53 PM
> Dear users,
> I am doing phonon calculation of anti-fluorite structure of
> Li2S. I just
> want to ask what q-points I have to put in matdyn.in file
> to get a smooth
> PDC curve.
> 
> In Li2S.ph.in file I am using 4x4x4 grid with 8 q-points
> 
>    0.000000000000000E+00   0.000000000000000E+00  
> 0.000000000000000E+00
>   -0.250000000000000E+00   0.250000000000000E+00 
> -0.250000000000000E+00
>    0.500000000000000E+00  -0.500000000000000E+00  
> 0.500000000000000E+00
>    0.000000000000000E+00   0.500000000000000E+00  
> 0.000000000000000E+00
>    0.750000000000000E+00  -0.250000000000000E+00  
> 0.750000000000000E+00
>    0.500000000000000E+00   0.000000000000000E+00  
> 0.500000000000000E+00
>    0.000000000000000E+00  -0.100000000000000E+01  
> 0.000000000000000E+00
>   -0.500000000000000E+00  -0.100000000000000E+01  
> 0.000000000000000E+00
> 
> So for PDC curve how can i take the high symmetry
> directions
> -- 
> Bipul Rakshit
> PhD Student,
> Barkatullah University,
> Bhopal 462026,
> MP, India
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