[Pw_forum] error band structure of ZnO

[Lorenzo Paulatto]

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
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