Dear all users:
I would like to do some researches about the optical property but I am not
experienced enough in optical calculations with siesta.
when I haven't set the SpinPolarized,I can get the filename.EPSIMG but when I
use the command 'optical' I
can't transform the e2.dat file to some output
files(adsorption,refraction,and so on) wiht the error as follows:
Do you want to include a Drude term?
This is typically needed for metals
if yes: enter 1, if no: enter 0
invalid integer: read unexpected character
apparent state: unit 5 (unnamed)
last format: list io
lately reading direct formatted external IO
Aborted
and when I set SpinPolarized = true I can also get the filename.EPSIMG,but
when I use the command 'input',I
can't get what I want wiht the error as follows:
## 0. 680.1539
## 2
## 1.0307
## 1.0307
## 0.0032
## 0.0032
Fsum rule is not fulfilled by more than a 20%
The dielectric function will be extended
to higher energies by enforcing the Fsum rule
This will increase the quality of the quantities
calculated via the Kramers-Kroning relation
anyone can help me?Thanks in advance!
mahshid hezari
