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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
