Dear Pablo,
I have no idea on graphene, so my suggestion is based on "common sense".
Check what kind of impurity level/band nitrogen is forming, and if
your half-integer occupation per spin comes from a too large dispersion
of this band, it may be an artefact of not big enough supercell.
Otherwise
Dear Siesta Users,
I did some calculations for 4x4 graphene
doped with nitrogen. when I was doing the optimization (cell parameters and
atomic position) I found two solutions. One of the correspond has a net
magnetic moment of 1 uB ( 65 spin up and 64 spin down).
Dear Bartek:
Thanks a lot for this. It certainly looks like you caught
a bug.
We will certainly fix it very soon and let you all know
the patch.
Yours,
Jose A.
--
Jose A. Torres, Ph.D.
Manager of the SIESTA Software
On Fri, 2010-04-09 at 09:44 +0200, Szyja, B.M. wrote:
> Hello again,
>
> Som
Dear Fen,
as you are using rho2xsf you probably got it along with the whole packed
directory, which also contains the README file.
It contains some minimal explanations.
Looking at your output, I see two problems:
1.
Your selected visualization box
centered at (1, -2.3, 9) Ang
and spanned by three
Dear all
I want to check the charge density about the molecular adsorbed on the
surface.
When we use the rho2xsf , there is a lot of the choices,such like
[...@linux]$ rho2xsf
Specify SystemLabel (or 'siesta' if none): test
Now define the grid cell for your XCrysDen plot.
Note that it can be ar
>From what I see this is normal linux cluster, so the procedure should be
>similar to other linux clusters - rather straightforward.
Success,
Bartek
From: Doron Naveh [na...@cmu.edu]
Sent: Friday, April 09, 2010 5:39 AM
To: siesta-l@uam.es
Subject: [SIES
Hello again,
Some time ago I have post a message to the list about the problem with the
SIESTA (built on IBM Power system) running out of luns. The original post is
below. In the meantime I have contacted the system administrator, who helped me
to identify the problem. Here is his response:
th
