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Input
An example is given below:
---------------- top of file: case.injoint -----------------------
1 40 : LOWER AND UPPER BANDINDEX
-0.0000 0.00100 2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd
4 : SWITCH
2 : NUMBER OF COLUMNS
0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7)
------------------- bottom of file -------------------------------
Interpretive comments on this file are as follows:
- line 1:
- free format
b1, b2 lower and upper band index
- line 2:
- free format
emin, de, emax Energy window and increment in Ry
- line 3:
- free format
units eV output in units of eV
ryd output in units of Ry
- line 4:
- free format
switch 0 joint DOS for each band combination
1 joint DOS as sum over all band combinations
2 DOS for each band
3 DOS as sum over all bands
4 imaginary part of the dielectric tensor (
)
5 imaginary part of the dielectric tensor for each band combination
6 intraband contributions: number of
``free`` electrons per unit cell assuming bare electron mass
(calculated around
as
defined in input line 4)
7 in addition to switch 6 the contributions from different bands
to the plasma frequency are analyzed.
Output options 0 and 5 require a large INUMEden parameter!
- line 5:
- free format
ncol number of columns
- line 6:
- free format
broadening x,y,z broadening parameter (in units defined in line 5)
for Drude-model
The band analysis for all options (switches 0, 2, 5, and 7) has been
improved: For each tensor component additional files are created,
where each column contains the contributions from a single band or
band combination. The file names are e.g. case.Im_eps_xx_1,
case.Im_eps_xx_1, or case.jfos_1 etc. where the
number of files depend on the number of bands/band combinations.
Warning: The number of band combinations might be quite large!
end:joint
begin:kram
Next: KRAM (Kramers-Kronig transformation)
Up: JOINT (Joint Density of
Previous: Dimensioning parameters
2000-04-11