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
