[Wien] Decomposition of total energy

[Abir De Sarkar]

Dear All,

Is it easily possible to decompose the total energy into contributions 
from core, semi-core and valence states.
As I understand, there is a difficult way around. In the case.output1 
file, a list of eigen-values for the different k-points is provided, 
where the distinction between the semi-core and the valence states 
become quite obvious.
Again, the core level energies are provided in the case.scf file. So, 
its possible to pick up each contribution separately. What I am 
interested to know is whether it is readily available in some output 
file of WIEN.

Thanks in advance.

Best Regards,

-- 
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Dr. Abir De Sarkar                     
Fritz-Haber-Institut der Max-Planck-Gesellschaft, 
Abteilung Theorie (Theory Department), Office : T 1.03
Faradayweg 4-6, D-14195 Berlin (Germany)
             (http://www.fhi-berlin.mpg.de/th)  
e-mail : sarkar at fhi-berlin.mpg.de  
PHONE: +49 30 8413 4852 (O), +49 30 832 5439 (R)      
FAX: +49 30 8413 4701
WWW : http://www.fhi-berlin.mpg.de/th/member/desarkar_a.html
      http://www.fhi-berlin.mpg.de/th/reuter/catalysis.html
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