hi,
an excellent tutorial on gnuplot is at
http://t16web.lanl.gov/Kawano/gnuplot/index-e.html
s.auluck
> Dear Sir,
> Many thanks for reply and help.
>
>
> --
> Kind Regards.
>
> ==
> Dr. Amar Bahadur
> (Department of Physics)
> Kamla Nehru Institute of Physical and Soc
Amar
Once you have the .bands file generated by siesta
(using the bands block), you can use a simple
format translator called gnubands.f in the Util directory.
It is a short fortran code, and the heading tells you
how to use it. It just generates a file that can be
read directly by gnuplot and p
I was wondering if the possibility of using one single diagonalization
for each scf step may be applicable to the siesta method:
http://dx.doi.org/10.1103/PhysRevB.86.174308
"Here we show how to avoid a major computational bottleneck: the
self-consistent-field optimization prior to force calcu
