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
And also the first number in .band file.
On Wed, Jun 10, 2009 at 10:37 AM, Jeffei Xu wrote:
> Hi, Shi,
>
> You can find the Fermi energy of your system in .EIG file (the first
> number in this file).
> Maillist archive and user manual are good reference for such general
> questions.
>
> Jeffei
>
Hi, Shi,
You can find the Fermi energy of your system in .EIG file (the first
number in this file).
Maillist archive and user manual are good reference for such general questions.
Jeffei
2009/6/10 shihitwh :
> Dear siesta users,
> I have calculated the DOS file, I plot the density of states with
Dear siesta users,
I have calculated the DOS file, I plot the density of states with Origin.When I
plot the density of states, I get a problem. How can I plot "Energy relative to
the Fermi energy"? I means how I can add the Fermi energy to the density of
states.
Best Wishes!
Shi
网易企业邮，商务
Dear all,
We have done some calculations using the option:
WriteMullikenPop 3
I would like to know what is precisely the meaning of the off-diagonal terms
that are printed in the output (see example with relevant input and output
below).
I understand that the diagonal terms give the
Hi Ricardo,
I'm by no means an expert on the subject, but from what I understand
from Mulliken populations, (see, for example, Jensen's Computational
Chemistry,) the diagonal terms are the number of electrons in a
particular orbital. The off-diagonal entries are equal to half the
number of electr
Dear SIESTA team. Is there any prevision for the new realese?
Cheers
NH
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