[Pw_forum] dynamical matrix units

[Federico Gallino]

I took the square of the eigenvalues in Ry units and I divided the dynamical matrix by the
sqrt of the mass product in the units provided in .dyn file. I didn't modify the
eigenvectors. I think the problem concerns the unit conversion.

Thanks,

Federico



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



From:	Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
To:	PWSCF Forum <pw_forum at pwscf.org>
Date:	15/01/2014 19.38
Subject:	Re: [Pw_forum] dynamical matrix units
Sent by:	pw_forum-bounces at pwscf.org



On 01/15/2014 07:12 PM, Federico Gallino wrote:
> 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?

Dear Federico,
you should tell us exactly what you've done if you want us to find what
you did wrong. Did you take the square root of the eigenvalues?

0.0625 can be many things other than 2pi/100...

best regards



--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5
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