On 10/8/10 12:38 PM, taoohee wrote:
Dear All:
How to plot the wavefuction isosurface at the k-points other than Gamma?
Seems somebody has talked about this in mail-list, but I can't open the
link in google.
I think I was the one whio did it and I have been able to find the email
I sent. Here it goes:
-------- Original Message --------
Subject: Re: [SIESTA-L] plot wavefunction at all k-points
Date: Wed, 07 Feb 2007 15:09:39 +0100
From: Riccardo Rurali <[email protected]>
Reply-To: Siesta, Self-Consistent DFT LCAO program,
http://www.uam.es/siesta <[email protected]>
To: [email protected]
Dear Zelia,
with a delay difficult to justify, :-) I might have some useful advice
for your problem.
> I need to plot wavefunctions at k-points other than the Gamma point.
> For the Gamma point Denchar does a good job, but it can't handle the
> other k-points...
There is a little trick that can get the job done.
You need, if you don't have them already:
- a visualization package called Molekel. I do it with version 4.3, I
don't know it also works with the new version.
- Denchar (the version distributed with siesta-2.0 is certainly okay)
If your WFS files contain information for k-point different from Gamma,
when you process them with Denchar you will get a systemlabel.MOD and
systemlabel.PHASE (as far as I remember there also some files related to
real and imaginary parts, but you can safely delete them, you will not
need them).
Then, with Molekel you do:
1) [load]--->select [gaussian cube]--->"systemlabel.*
Anyone of the two CUBE files (MOD either PHASE) are okay: Molekel only
loads the atomic positions.
2) Then you use the 'surface' menu and you load the MOD file:
[surface]-->select [gaussian cube]-->[load] "systemlabel.MOD"
[cutoff 0.05]-->createsurface
At this stage you have an isomodulus curve on your screen (you can vary
the cutoff value to "move" it)
3) Now you "color" the modulus with the value of the phase:
[load]-->"systemlabel.phase"-->selecciona[gridvalue]
here you should get a color bar indicating the color code for the value
of the phase in each point of the isomodulus surface.
Is that clear? If so... well, you're a genius!
It took several days to me :-)
Best luck,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones CientÃficas (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
