[Pw_forum] total projections < 1

[Gabriele Sclauzero]

Jiri Houska wrote:
> Hello,
> am wondering about the following problem: using calculated file  
> "Projections", I made a sum for each electronic state over all atoms  
> (211 occupied + 43 unoccupied states, amorphous insulator).

 From where are you collecting the occupations? From the standard output of projwfc.x or 
from filpdos? You should be aware that in the former case, when writing the "local charge 
decomposition" of each KS eigenstate, the program gives on standard output only 
contributions from atomic orbitals with an overlap (on that state) which is larger than 0.001.

HTH

GS


> 
> (1) For low energy states, the sum is sufficiently close to 1.00 (>0.99).
> 
> (2) However, several states below Fermi level the sum starts to  
> decrease almost monotonously with increasing energy, being around 0.80  
> only for the highest unoccupied state calculated. Please does it  
> indicate a problem, or is it what I have to expect for some reason?
> 
> Thanks a lot!
> 
> Jiri Houska
> Department of Physics
> University of West Bohemia
> 
> 
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