Hi Riccardo sorry for not being precise.. My problem is all about DOS. I am interested in one state in DOS plot and trying to figure out the cause of that state. So for this I am trying to find the wavefunction related to that eigenvalue and see the individual contribution. I don't have Denchar ( I tried to compile but couldn't). Thanks Regards Binay
--- On Thu, 5/27/10, Riccardo Rurali <[email protected]> wrote: From: Riccardo Rurali <[email protected]> Subject: Re: [SIESTA-L] reading WFS file To: [email protected] Date: Thursday, May 27, 2010, 7:23 AM Dear Binay, On 5/27/10 4:11 PM, Binay Prasai wrote: > Hi everyone, > I was trying to see wavefunction for my system but had a problem reading > *.WFS file. I am using siesta 2. for this. I did everything required by > the readwf.f file. > I would appreciate if you could help me on this issue. Your message is not very clear. What exactly do you want to do with the wavefunction? If by "see wavefunction for my system" you meant visualizing the shape of the wavefunction in real space, then you don't need to mess with readwf.f. What you need to do is postprocess the WFS file with the Denchar utility, distributed with Siesta and stored in the Util directory. Check out the manual there. But again, I'm assuming that this what you want to do... Good luck, Riccardo -- Riccardo Rurali Institut de Ciència de Materials de Barcelona (ICMAB) Consejo Superior de Investigaciones Científicas (CSIC) Campus de Bellaterra 08193 Bellaterra (Barcelona) Spain tel.: +34 93 5801853 ext. 347 e-mail: [email protected] http://www.icmab.es/dmmis/leem/ Man, the dope's that there's still hope
