[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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