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
