[Pw_forum] error band structure of ZnO

[mohnish pandey]

Dear Dr. Paulatto,

The automatically generated k-points may not be in the high symmetry
direction in which one may want to plot the band structure. Am I right?

On Thu, Oct 20, 2011 at 9:12 PM, Lorenzo Paulatto <
Lorenzo.Paulatto at impmc.upmc.fr> wrote:

> On Thu, 13 Oct 2011 12:50:54 +0200, debbichi mourad <mourad_fsm at yahoo.fr>
> wrote:
> > ATOMIC_POSITIONS
> >    Zn      0.666666667    0.333333333    0.000000000
> >    Zn      0.333333333    0.666666667    0.500000000
> >     O      0.666666667    0.333333333    0.380000000
> >    O      0.333333333    0.666666667    0.880000000
>
> This choice of atomic positions seems to be appropriate for "crystal"
> coordinates (i.e. coordinates as linear combination of the lattice
> vectors), but you are using "cartesian" coordinates (i.e. x,y,z
> coordinates using celldm(1) as the unit of measure) which is the default
> for pw.x.
>
> In order to use crystal coordinates you have to specify the keyword
> "crystal" after ATOMIC_POSITIONS (on the same line).
>
>
> > K_POINTS
>
> What I said for the atoms hold for the k point too, and BTW why are you
> specifying them by hand? Normally automatically generated points are
> perfectly fine (and way less cumbersome to check).
>
> bests
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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