[Pw_forum] dynamical matrix units

[Federico Gallino]

Dear All,

I refer to a previous topic concerning "units in dynamical matrix files".

Checking by hands the diagonalization of the dynamical matrix (after dividing by the sqrt
of masses) by the normalized eigenvectors (provided in the .dyn output) I get a factor of
0.0625 (i.e. 2pi*1.D-2) between the diagonalised matrix and the eigenvalues (Ry units)
provided in .dyn output (e.g. see phonon example 1 for C and Si). Could anyone kindly
clarify this point?
Thanking in advance.

best regards,

Federico Gallino




Dr. Federico Gallino, Ph.D. SAES Getters S.p.A.
Computational Material Scientist
Advanced Computing & Software Development


Viale Italia, 77
20020 Lainate - MI - ITALY
Tel. +39 02 93178316
Fax +39 02 93178460
federico_gallino at saes-group.com
www.saesgetters.com

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