Dear Artem,
some short comments:
1. You are right, it is a very good idea FIRST get some idea
about band structure, well converge things, AND THEN
select k-points and functions for plotting, not other way around.
2. In k-points other than Gamma, the wave functions are complex;
you should figure ou
Dear Andrei,
Thank you very much for your assistance. It seems that I overlooked the
option that you pointed out.
But, still there is a problem. WaveFuncKPoints block does allow to specify
the k-points at which wavefunctions are calculated. This is how we can
control this aspect at the stage of m
>
> Now MY QUESTION: how to control k-point in which I want the wavefunctions
> to
> be calculated, and also how to control the number of eigenstate (fist,
> 31st,
> etc), for a given k-point, for which I want the wavefunction to be
> calculated? Does anybody know how to perform that controlling?
Hi artem, if you want a clear answer, please post your input file or your
bandlines block and wave functions block Slimane,
--- En date de : Sam 28.5.11, Artem Baskin a écrit :
De: Artem Baskin
Objet: [SIESTA-L] Question about Denchar
À: siesta-l@uam.es
Date: Samedi 28 mai 2011, 2h32
Dear
Dear Siesta users,
I have a question related to the Denchar utility.
When I calculate the electronic wavefunctions I have encountered with a
problem. Let's consider a system consisting in N (e.g. carbon) atoms. In
order to calculate the band structure I use DZP basis set (13 orbitals for
an atom) a
