It does NOT work at zone border in non symmorphic space groups.
As pointed out here, I noticed several edge cases which haven't been implemented in QE:
werner@X10DAi-00:~/q-e$ rg -i -A2 '\bzone border\b'
PHonon/PH/symmorphic_or_nzb.f90
12: !! symmorphic or if the q point is not at zone border or if all the
13- !! phase factors \(e^{i G f}\) are equal to one. Presently the routine that
14- !! finds the mode symmetry works only when this function is TRUE.
PP/src/sym_band.f90
180: WRITE(stdout,'(/,5x,"zone border point and non-symmorphic group ")')
181- WRITE(stdout,'(5x,"symmetry decomposition not available")')
182- WRITE(stdout, '(/,1x,74("*"))')
--
318: ! Presently it does NOT work at zone border if the space group of
319- ! the crystal has fractionary translations (non-symmorphic space groups).
320- !
--
680: ! Presently it does NOT work at zone border if the space group of
681- ! the crystal has fractionary translations (non-symmorphic space groups).
682- !
PHonon/PH/find_mode_sym.f90
13: !! matrix. It does NOT work at zone border in non symmorphic space groups.
14- !! if flag=1 the true displacements are given in input, otherwise the
15- !! eigenvalues of the dynamical matrix are given.
PHonon/PH/obsolete.f90
1726: !! matrix. It does NOT work at zone border in non symmorphic space groups.
1727- !! if flag=1 the true displacements are given in input, otherwise the
1728- !! eigenvalues of the dynamical matrix are given.
Why not deal with these situations so far? Are they very difficult to implement, or do they have relatively few applications?
Regards, HZ
Edited by hongyi-zhao