[Wien] The DOS of orthorhomic structure has been shifted down

[Jorissen Kevin]

1.  What do you mean by 'fix'?  Is the result you obtain unphysical?
 
2.  eV (where 0 corresponds to the Fermi level, like in plots of the DOS in case.dos1ev).  The elnes program works always in eV (the only exception is that it allows you to input the beam energy in keV, since that is more convenient).   The spectra will often become unreliable at some distance (say 20-40 eV) above threshold, so a scale in keV would not be very interesting.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Bagher Ahmadi
Verzonden: di 21-12-2004 20:30
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] The DOS of orthorhomic structure has been shifted down



Dear Prof. P. Balaha

I have two questions:

1-When I have calculated the total DOS of a perovskite cubic structure by wien2k is O.K. but for the orthorhombic structure of the same material the total DOS and also band structure is shift about -5eV down. I wonder, if possible, could you please let me know, how I can fix it.

2- What is the scale of energy for ELNES curves.(i.e eV or keV).  

Best Wishes

Bagher Ahmadi

I have two questionsWhen I have calculated the total DOS of a perovskite cubic structure by wien2k is O.K. but for the orthorhombic structure of the same material the total DOS and also band structure is shift about -5eV down. I wonder, if possible, could you please let me know, how I can fix it. 

Best Wishes

Bagher Ahmadi

 

________________________________

Do you Yahoo!?
The all-new My Yahoo! <http://my.yahoo.com>  - Get yours free! 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 5803 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041222/a5443d1a/attachment.bin