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
