Dear Marcos,
the systems Eliseo is working on are molecular magnets, they usually
have well localized spins on 3d ions and can be brought to
self-consistency in a number of different magnetic configurations.
Even if (usually) there is a certain (single-determinant) ground-state
magnetic
FixSpin only fixes the total magnetization, making SIESTA very the Fermi
levels for up and down spins so that the net spin population will be what
you've specified in the parameter. This has nothing to do with the
populations on individual atoms. Clearly, trying to impose a fixed spin on
each atom
Dear Eliseo,
with respect to your problem of initializing different spin
configurations, I can offer two comments:
1. When you start from scratch, I am not sure how exactly
the initial spin splitting is constructed; I also had sometimes
an impression that the resulting splitting (in the 1st
Dear Vikas Thakur,
There is a problem with the Optical.Broaden parameter, it would be set for
a nonzero value
Engin Deligoz
On Tue, 27 Nov 2007 23:46:22 -0800, vikas thakur [EMAIL PROTECTED] wrote:
Dear all,
I am trying to calculate optical properties of nanotubes and i am using
a
Eliseo,
The numbers you are showing for the spins are extracted from some
integration over the densities, or those are the mulliken charges on the
system? I will suppose that those are the numbers that come out after one
or more complete self-consistency cycles; if it is so, it means that your
Dear Colleagues,
I am calculating a periodic system with 40 Cu(II) cations in the
unit cell. I am trying to
calculate the energy for the different spin distributions. However,
only in a couple of
cases I obtain the signs of the spins that I specified in the input
file. For instance,
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