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 & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum This message and any attachments are confidential, privileged and/or otherwise protected from disclosure to anyone other than its intended recipient(s). Any unauthorized review, use, reproduction, disclosure, modification and/or dissemination is strictly prohibited. If you are not the intended recipient, please notify the sender by replying immediately to this message. Do not disclose the contents to any other person, use it for any purpose, or store or copy the information in any medium.
