Re: [SIESTA-L] WrieWaveFunctions
On Wed, 29 Nov 2006, Cherry Y. Yates wrote: | I was using siesta to get wavefunctions. From the | manu, if WriteWaveFunctions is .false., it will | generate a .WFS file, which can be read by the utility | READWFS, but I can not find this file. If | WriteWaveFunctions is .true., it will write | eigenvectors in the main output file, but I cannot | find this part in the output file either. Please let | me know how to get this infomation. Dear Cherry, you also need to define WaveFuncKPoints - by default this list is empty, that's why you get no output. | I also wonder if | siesta provides utility to draw molecular orbitals, | HOMO LUMO, etc. Yes, with Denchar. See the documentation in Util/Denchar and make executable in the main Siesta source directory with make denchar. Andrei +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] http://www.home.uni-osnabrueck.de/apostnik/ --+
Re: [SIESTA-L] WrieWaveFunctions
Hello Cherry. Cherry Y. Yates wrote: I was using siesta to get wavefunctions. From the manu, if WriteWaveFunctions is .false., it will generate a .WFS file, which can be read by the utility READWFS, but I can not find this file. WriteWaveFunctions .false. (which is the default value for such a label) is not enough. You should specify at which k-points you want the wave-function to be damped and, unless you don't want an unusually large file, you should also tell siesta which state are you interested in. Search for WaveFuncKPoints in the manual; some examples are provided. I also wonder if siesta provides utility to draw molecular orbitals, HOMO LUMO, etc. It does not, I'd say. The way I do it, though, is post-processing the WFS (at Gamma point, for simplicity; however, if you are interested in molecules, like it seems, you don't need anything else) file with Denchar (provided with Siesta in the Util directory). You'll obtain one file in CUBE format for each state and then you can plot them with some free codes, such as Molekel. Riccardo -- Riccardo Rurali Escola Tècnica Superior d'Enginyeria (ETSE) Universitat Autònoma de Barcelona (UAB) Campus de la UAB 08193 Bellaterra (Barcelona) Spain tel.: +34 93 581 3531 fax.: +34 93 581 2600 e-mail: [EMAIL PROTECTED]
[SIESTA-L] WrieWaveFunctions
Dear Siesta developers, I was using siesta to get wavefunctions. From the manu, if WriteWaveFunctions is .false., it will generate a .WFS file, which can be read by the utility READWFS, but I can not find this file. If WriteWaveFunctions is .true., it will write eigenvectors in the main output file, but I cannot find this part in the output file either. Please let me know how to get this infomation. I also wonder if siesta provides utility to draw molecular orbitals, HOMO LUMO, etc. Thanks, Cherry Do you Yahoo!? Everyone is raving about the all-new Yahoo! Mail beta. http://new.mail.yahoo.com
