Thank-you How to i get vibra package? On 13 January 2011 13:39, Javier Junquera <[email protected]> wrote:
> > Dear Jane: > > You can also take a look at: > > http://personales.unican.es/junqueraj/ > > And follow the links: > > Teaching > Metodos Computacionales... > Hands-on sessions > Computing vibrational properties of materials > > There you will find a complete tutorial to compute phonons with Siesta. > The example is made for bulk Si, but the extension for molecules > is straightforward (just compute the vibrational frequencies for the Gamma > point). > > Hope this helps, > > Javier > > > > Dear Jane Alam >> The answer is yes, you can obtain vibrational frequencies for molecules. >> You need to use de Vibra package at the /Util directory on your >> installation. >> For a simple example, please go at the Day-4 of the Cecam school on 2007. >> http://www.icmab.es/siesta/documentation/tutorials/Lyon-2007/Exercises-Lyon07.zip >> Good luck >> Ricardo >> ------------------------------------------------------------------------- >> Dr. Ricardo Faccio >> Prof. Adjunto de Física >> Mail: Cryssmat-Lab., Cátedra de Física, DETEMA >> Facultad de Química, Universidad de la República >> Av. Gral. Flores 2124, C.C. 1157 >> C.P. 11800, Montevideo, Uruguay. >> E-mail: [email protected] <mailto:[email protected]> >> >> Phone: (+598) 2924 9859 >> (+598) 2929 0648 >> Fax: (+598) 2924 1906 >> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm >> >> --------------------------------------------------------------------------------- >> >> ----- Original Message ----- >> *From:* jane alam <mailto:[email protected]> >> *To:* [email protected] <mailto:[email protected]> >> *Sent:* Wednesday, January 12, 2011 4:45 AM >> *Subject:* [SIESTA-L] How to calculate vibrational frequencies of >> molecule with Siesta program? >> >> Hello all >> Let me know about How to calculate vibrational frequencies of >> molecule with Siesta program? can any body send me input and >> output files regarding to this problem? >> >> -- Mohammad Jane Alam >> Research Scholar >> Physics Department >> A.M.U. Aligarh India >> >> > > -- > ------------------------------------------------------------------------- > Javier Junquera > > Ciencias de la Tierra y Fisica de la Materia Condensada (CITIMAC) > Avenida de Los Castros s/n > Facultad de Ciencias > Universidad de Cantabria > E-39005 Santander, Cantabria > Spain > > web-page: http://personales.unican.es/junqueraj > e-mail: [email protected] > Tel: (+34) 942 20 15 16 > Fax: (+34) 942 20 14 02 > > > -- Mohammad Jane Alam Research Scholar Physics Department A.M.U. Aligarh
