Thank you for the information. However, when I did the first example, it gave me the following error message:
$ fcbuild < /cygdrive/e/Si-phonons/Si.fcbuild.fdf bash: fcbuild: command not found This command is on page 31 of your ppt. fcbuild.f is in the folder though. ------------------ Original ------------------ From: "Javier Junquera"<[email protected]>; Date: Thu, Jan 13, 2011 04:09 PM To: "siesta-l"<[email protected]>; Subject: Re: [SIESTA-L] How to calculate vibrational frequencies of moleculewithSiesta program? 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 F¨��sica > Mail: Cryssmat-Lab., C¨��tedra de F¨��sica, DETEMA > Facultad de Qu¨��mica, Universidad de la Rep¨��blica > 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
