Dears;
Since the introduction of optical module in siesta-3.0 manul is not
detailed,I'm quite confused at the proper use of the optical module of
siesta. As the file of 'README' in 'siesta-3.0-rc2/util/si-optical'
implied,I operate in 4 steps,lisetd as follows:
1,files needed: *.psf filename.fdf
2,/opt/siesta-3.0-rc2/bin/siesta parallel 4 <filename.fdf >filename.out
& #This will generate filename.EPSIMG needed below
3,/opt/siesta-3.0-rc2/bin/input
<filename.EPSIMG #This only creates
e2.dat automatically
4,/opt/siesta-3.0-rc2/bin/optical
<e2.dat #This will create
lots of files that what we want
After running the four steps above, I'm eager to know what exactly the
numbers in files ,such as
"filename.EPSIMG"\"e2.dat"\"e1.dat"\"epsilon_img.out",means,especially the
first row of e2.dat standing for!
Another question is ,while running step 3,sometime, hint like
" ## 0.000000000000000E+000 20.0000000000000
## 1
## 0.663600000000000
## 0.000000000000000E+000
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"
will occur! Does it mean error in running ,or don't ? And if I want to
fufill the F-SUM RULE ,how should I set the parameter?
The last problem is why the number of first row is ranging from
"0---146" ,far beyond the parameter I set---'Optical.EnergyMaximum 20.0
eV Optical.EnergyMinimum 0.0 eV'?
HOPING FOR ANSWERING QUICKLY!
Best wishes!
