Dear Shi,
it was not a good idea to send your 3 MB or so of data
to the mailing list, and twice.
If you want to show an example, show it short.
To your question: yes, you got the arithmetics right.
Only that, for systems with gap SIESTA sets "the Fermi energy"
more or less in the middle of the gap
The energy given for the PDOS is not relative to the Fermi energy, but
relative to the vacuum energy ("the program's energy zero").
David
2009/6/8 shihitwh
> Dear siesta users,
> I have read the siesta-2.0.2 manual, and I wonder the
> ProjectedDensityOfStates. The manual said that The block mus
Dear siesta users,
I have read the siesta-2.0.2 manual, and I wonder the ProjectedDensityOfStates.
The manual said that The block must be a single line with the energies of the
range for PDOS projection, (relative to the program's zero, i.e. the same as
the eigenvalues printed by the program), t
Hi,everyone
I have read the siesta-2.0.2 manual, and I wonder the ProjectedDensityOfStates.
The manual said that The block must be a single line with the energies of the
range for PDOS projection, (relative to the program's zero, i.e. the same as
the eigenvalues printed by the program), the peak
The zero-energy level in Siesta is defined as
the mean value over the unit cell of the delta V_H, defined in Section 4
of the technical paper of Siesta
(J. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)).
Both the Fermi level and the one particle eigenvalues
are referred to this value.
Dear Siesta,
I wonder how SIESTA determines the Fermi Energy for insulator. Is E_f defined
as the highest occupied energy level? I found actually it is not.
Thanks,
Cherry
Looking for a deal? Find gr
The zero-energy level in Siesta is defined as
the mean value over the unit cell of the deformation
potential, \delta V_H, defined in Section 4 of the
technical paper of Siesta
(J. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)).
Both the Fermi level and the one particle eigenvalues
are r
in a succesful run you can have this file in .EIG file...
atom4078 <[EMAIL PROTECTED]> wrote:Does anybody know how Fermi energy is
calculated in SIESTA?
Aradýðýnýz aþký bulacaðýnýz Mynet Arkadaþým yenilen
Does anybody know how Fermi energy is calculated in cv or in dlts
results?
Aradığınız aşkı
bulacağınız Mynet Arkadaşım
yenilendi!
Does anybody know how Fermi energy is calculated in
SIESTA?
Aradığınız aşkı
bulacağınız Mynet Arkadaşım
yenilendi!
Dear Siesta Developers and Users,
1. In the output files of spin-polarized calculations, I always got the
following:
--
siesta: Fermi energy = 0.00 eV
siesta: Program's energy decomposition (eV):
siesta:-Eions = -2
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