[Pw_forum] ekphon q-points and kpoint.x mesh does not match

bahadir bahadira at buffalo.edu
Sun Apr 8 21:42:34 CEST 2012


Hi,

i am calculating elphon interactions for MgH12 which has S_6 pint group 
with spacegroup 148(due to findsym results) my k-grid is 16x16x16 and 
coarse q-mesh is 4x4x4. It gives 14 q-points in elphon output file and 
produces 14 elph. XXXXX.XXXXX.XXXXX. also output shows it has S_6 symmetry.
when i try to generate k-points from kpoints.x for this sytstem (bravais 
lattice=5 and celldm(4)=0) it generates 13 points. so i can not 
calculate lambda coefficiant with lambda.x due to mismatch of generated 
points and points in elphon output.

is there something wrong with my symmetry or with kpoint.x?

thank you

-- 
Dr.Bahadir Altintas

* Dept. of Chemistry
  SUNY Buffalo
  NY,USA

* Abant Izzet Baysal University
   Dept. of Computer Education
   Bolu,Turkey




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