Roberto,
I think it is enough to define a Denchar rectangular cell that is larger than
your computational Siesta cell. It's not very nice (you'll see the atoms of the
Siesta cell and the wave function in a larger portion of space, but with the
correct periodicity, boundary conditions,...).
I think I did once and it was okay.
Riccardo
----- Original Message -----
From: "Roberto Guerra" <robgue...@unimore.it>
To: siesta-l@uam.es
Sent: Friday, October 22, 2010 12:03:02 PM
Subject: [SIESTA-L] Denchar and non-cubic cells
Hi,
I couldn't figure out how to generate the cube files within the boundaries
defined by my lattice vectors:
%block LatticeVectors
20.804198 -0.109425 -0.024170
-0.109478 20.785394 -0.082819
-0.024133 -0.083005 20.788121
%endblock LatticeVectors
The system is a bulk, and therefore I have to take into account the periodic
boundary conditions; using Denchar.MniX,Y,Z and Denchar.MaxX,Y,Z I can only
define cubic boundaries. Is there a way to do that? Is this planned for a
future feature?
RG
