Dear All Siesta Users
I am trying to run cg optimization for Bcc non magnetic iron at ambient
conditions,
i am using only two atoms in the primitive cell, the problem is that the
static output pressure suppose to be zero, but i am getting a large
pressures up to 25 GPa, also i tried to set the opti
Hi,
The segmentation fault occurs whenever you are exceeding the limits of
fixed-size arrays. Predefined sizes of arrays might have changed in between
versions of the code. Can you recompile your code with the debug options:
-g -O0 -traceback
in order to determine the offendig line in your c
Dear all,
I have a problem extracting the file with the selected Projected Density
of States out of a SystemLabel.PDOS file using the program "pdosxml" that
is within the directory ~/siesta/Util/pdosxml/.
I can work out the PDOS correctly from the h2oh2o_dos.PDOS file that is in
the example, but
-- Forwarded message --
From: Zhendong Guo
Date: 2010/11/18
Subject: why the lowest transmission coefficient is not at 0ev ?
To: siesta-l@uam.es
Dear all,
I calculated the transport properties of pure garphene sheet without
bias voltage, the transmission spectrum has been
