Dear Nick
Thanks for your reply. I have seen some of the utilities, but I don
fully understand how to use them. I have compiled siesta without netcdf
support, so I just obtain the binary files. Do you have any tutorial
recommendation or perhaps a manual on how to use this utilities? I was
able to obtain a .XSF file for xcrysden with the utility from A.
Postnikov, but it seems it just work for 2D, and I intend to visualize
the potential in jus 1D (the transport direction).
Thanks again
Sebastian
On 12/04/2013 02:10 AM, Nick Papior Andersen wrote:
You can output the potential real-space grid in a netcdf or binary
fortran file.
Then you need to subtract the potential field at bias, and the one at
zero bias. I.e. V(0.5 eV) - V(0 eV), where V = potential field.
There are various utilities in the siesta package that lets you do this.
My recommendation:
1. Output to netcdf files, add these flags:
SaveElectrostaticPotential T
SaveTotalPotential T
2. Create a small python script which reads in the netcdf data and
subtracts them.
3. Decide which type of potential profile you need?
a) The profile in a plane
b) The profile along a line
c) Something different
However, my recommendation is based on how I would do it, there maybe
utilities that can already do this for you.
Kind regards Nick
2013/12/4 Sebastian Caicedo D.
<[email protected]
<mailto:[email protected]>>
Dear all,
I'm interested in drawing a potential profile in the transport
(just like the ones in the paper of Brandbyge 2002) for the
structure I'm working on, and also perhaps a plot of 1D charge
density, to get an idea of the physics behind the transport
characteristics of my structure.
So far I haven't been able to do that, and I wonder if any of you
could help me.
Thanks in advance
Sebastian Caicedo Davila
