Hi, If this command is not added to the bash you wont be able to use it in this fashion.
Go to the siesta<version>/Util/Vibra/Src directory in siesta type make to generate the fcbuild and vibrator executables. (Read the README file in siesta<version>/Util/Vibra) You will have to use the fcbuild generated to run the code. ./<path to fcbuild>/fcbuild < Si.fcbuild.fdf | tee Si.fcbuild.out Hope it helps. Regards, Juzar Thingna Department of Physics, Center for Computation Science and Engineering, National University of Singapore. On Tue, Jan 18, 2011 at 5:37 AM, D <[email protected]> wrote: > 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 >
