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Next: KRAM (Kramers-Kronig transformation) Up: JOINT (Joint Density of Previous: Dimensioning parameters

   
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 ( $\epsilon_2$)
 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 $E_F \pm 10*de$ 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 up previous contents
Next: KRAM (Kramers-Kronig transformation) Up: JOINT (Joint Density of Previous: Dimensioning parameters

2000-04-11