[Wien] Bandstructure not matching DOS

Moises Iglesias Gonzalez famoises at usc.es
Tue Jul 8 12:32:19 CEST 2003


Dear Dr. Cottenair:
 
  Thanks for your reply.

> In that case, you have to put the energy switch to Ry (not eV). Did you do
> that ?
> 
> ### Data configuration
> -14.0  8.0  2                      # energy range, energy switch (1:Ry,
> 2:eV)   <==========
> 1      0.xxxx                      # Fermi switch,  Fermi-level (in Ry
> units)

  Following the usersguide, we understand that the energy switch affects 
only to the energy interval, not to the Fermi energy value. Is it
right?. 
  In any case, changing our energy switch 2:eV -> 1:Ry changed only
the interval in the bandstructure plot, but not the main features.
  This is our case.insp file:

### Figure configuration
 5.0   3.0                         # paper offset of plot
10.0  15.0                         # xsize,ysize [cm]
 1.0   4                           # major ticks, minor ticks
 1.0   1                           # character height, font switch
 1.1   1    4                      # line width, line switch, color switch
### Data configuration            
-5.0  5.0  2                      # energy range, energy switch (1:Ry,
2:eV)
1      0.72634                     # Fermi switch,  Fermi-level (in Ry
units)
1   78                            # number of bands for heavier plotting
1,1
0      1    0.2                    # jatom, jtype, size  of heavier
plotting   

  so, as we understand,  we are plotting the interval -5.0 to 5.0 eV with
respect to the Fermi energy, and the value of this Fermi energy is 0.72634
Ry. Is anything wrong in our guess?. 

Thanks again.
Best regards
M. Iglesias
--
Moises Iglesias (Ph.D. Student)     Electromagnetism-Applied Physics 
34-981-563100 Ext: 14020      15706 Santiago de Compostela-A Corunha (Spain) 
    ****** famoises at usc.es --- http://faelec9b.usc.es/moises  ******




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