Sean, There are redirection signs ( < > ) missing in what you have typed. If you type
/siesta/obj/siesta < /siesta/util/vibra/src/si.ifc.fdf > si.ifc.out it should work for real. Perhaps there is some font problem somewhere - either in Javier's file or your version of Powerpoint. Marcos. 2011/1/18 D <[email protected]> > Thank you for your help. It works. > > However, when I went through page 34 of your ppt, there is something wrong. > I tried the command: > $ /siesta/obj/siesta /siesta/util/vibra/src/si.ifc.fdf si.ifc.out > It prompts: > * Running in serial mode > >> Start of run: 18-JAN-2011 10:52:51 > > *********************** > * WELCOME TO SIESTA * > *********************** > > reinit: Reading from standard input > ************************** Dump of input data file > **************************** > whatever I entered afterward, it just showed itself again. I tried to > google solutions, but there is no clear answer for it. > > I'm a new siesta user and very confused most of time. I would appreciate > your help a lot. > > --Sean > > ------------------ 原始邮件 ------------------ > *发件人:* "Juzar Thingna"<[email protected]>; > *发送时间:* 2011年1月18日(星期二) 晚上6:01 > *收件人:* "siesta-l"<[email protected]>; > *主题:* Re: [SIESTA-L] How to calculate vibrational frequencies > ofmoleculewithSiesta program? > > 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 >> > >
