[Pw_forum] effect of symmetry warning on final band symmetry analysis

[Derek Stewart]

Hi everyone, 

I am doing some analysis of the symmetry of bands in a crystal.  When I run 
the initial scf calculation, I get the warning associated with the 
fractional coordinates that has been discussed many times in the forum. 

warning: symmetry operation #  2 not allowed.   fractional translation:
      -0.4999997  0.5000000  0.4999996  in crystal coordinates 

I know this does not cause any problems in calculating the general 
properties of the system. 

I did however want to confirm that it will not have any effect on the band 
symmetry analysis that is performed with bands.x when lsym=.true. (ie 
thinking the system has a lower symmetry than it actually does). 

Thanks, 

Derek

################################
Derek Stewart, Ph. D.
Scientific Computation Associate
http://www.people.cornell.edu/pages/das248/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856