Dear all
As Marcos mentioned that If an integration of the DOS up to the Fermi level
in Siesta gives the total number of electrons
On Mon, Jan 31, 2011 at 11:55 AM, Fen Hong wrote:
> Dear Marcos
> Thank you very much.
>
> what do you mean that "plot the complete PDOS and integrate it up to the
> Fermi level". I think the integration is the total states up to the fermi
> level not the number of electrons.
>
If I am not mista
Dear Marcos
Thank you very much.
what do you mean that "plot the complete PDOS and integrate it up to the
Fermi level". I think the integration is the total states up to the fermi
level not the number of electrons.
And I have to ask another question that how to distinguish orbitals.
For example, 3
Fen,
Regarding the first question, this is basic Fortran90 programming stuff.
Check any good Fortran programming tutorial for how a record is constructed.
Orbid is a record which contains the relevant information about each
contribution to the PDOS in the file: n, l, m, zeta, spin, atom number in
Dear all,
I tried to generate PDOS by psodxml program.
There are several points that I can not understand.
First, How to find the orbital that I am interested in.
In the m_orbital_chooser.f90 there are explanation, what does orbid stand
for? I tried but always failed, because I donot know the orb
