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[fabrizio cleri <fcleri@yahoo.it>]

Hello everyone.

I am running GW calculations on cubic SiC, a
non-centrosymmetric (CS) zinclblende unit cell.
Concerning the issue of CS in GW calculations, there
was a number of postings in the past. However, it does
not look clear to me whether the issue is still a
problem or not. 

Apparently, the last response of V. Olevano
(www.abinit.org/wws/arc/forum/2003-07/msg00017.html)
of jul.2003 said:

"If the system possesses or not the spatial inversion
symmetry is not  important. The Warning

 The inversion was not found in the symmetries list.
 - outstat - WARNING:
 GW prog. may give incorrect results !!

given so far has been removed in the new versions as
we checked, we are  sure the results are good."

However, in the most recent versions (e.g. the 4.4.4)
a similar warning is still there....:
" The inversion was not found in the symmetries list.
  - outkss - WARNING:
  GW prog. may give incorrect results !! "

And, effectively, if I run exactly the same input for
Si and SiC, I get good results for the former, but
"strange" results for the latter.

What is the situation, actually? Is the CS "problem"
still a problem, or maybe there is something else
wrong in my calculation which I should look for? 

thanks for claryfing,

fc



        

        
                
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