On Nov 22, 2006, at 12:28 , Katalin Gaal-Nagy wrote: > I try to calculate for a given system the q points which are > equivalent > to a given one. For this purpose I try to use the routine star_q given > in the ph directory of the quantum espresso package [...]
the star_q routine is actually quite complicated. There are several other places where this is done in the code; one should be in PW/kpoint_grid.f90, another pwtools/kpoints.f > The parameter noinv sets the inversion symmetry of the system well, not exactly. "noinv" when .true. removes the effects of the symmetry sending z into -z. This was an input variable used for special purposes in cases (i.e. surfaces) but it is never read in the recent versions. You can safely set it to .false. > The parameter modenum is the number of modes to be done no, it is the index of a specific phonon mode, used for calculations of a single mode. Just set it to 0. Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
