[Pw_forum] error band structure of ZnO
Lorenzo Paulatto
Lorenzo.Paulatto at impmc.upmc.fr
Thu Oct 20 17:42:36 CEST 2011
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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