What is exactly contained in the dynamical matrices and in the eigenvectors / eigendisplacement is explained in various comments contained in the code where the dynamical matrix is diagonalized. All quantities are in atomic (Ry) units unless otherwise specified.
P. On Thu, 2014-01-16 at 08:35 +0100, Federico Gallino wrote: > 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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
