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

[Derek Stewart]

Hi Paolo, 

Thanks for your very quick reply.  It looks like I will need to make sure 
all the symmetries are properly accounted for. 

Best regards, 

Derek 

 

Paolo Giannozzi writes: 

> 
> On Apr 4, 2009, at 20:13 , Derek Stewart wrote: 
> 
>> warning: symmetry operation #  2 not allowed.   fractional  
>> translation:
>>       -0.4999997  0.5000000  0.4999996  in crystal coordinates
>> [...]
>> 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).
> 
> it will: the  code will assume a lower symmetry than the true one  
> (unless
> you are dealing with a supercell, where "fractional" is not really  
> fractional;
> if the code recognizes that there is a fractional translation in a  
> supercell,
> it should disable their usage, though) 
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum 
> 
 


################################
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