[Pw_forum] Wrong degeneracy
Stefano de Gironcoli
degironc at sissa.it
Thu Mar 3 09:15:45 CET 2005
Shihn Lun wrote:
>I want to check my phonon calculation with
>Thanks for your reply.
If you read carefully the figure caption of PRL 77, 1151 (1996) it is
"directions of propagation and polarizations are espressed in terms of the
reciprocal lattice vectors"
The N point in a BCC Bravais lattice --- corresponding to (0.5,0.0, 0.0)
in that figure ---
IS NOT the (0.0 0.0 0.5) point (in cartesian coordinates in unit of
2pi/alat) you are
computing with ph.x !
It would rather be (0.5,0.5,0.0)
stefano de Gironcoli
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