On Nov 21, 2007, at 15:05 , Timo Thonhauser wrote:
> If inversion symmetry and time reversal are present, the wave > functions > can be chosen real (by real I mean that the wave functions only have a > constant arbitrary phase factor). So, if I break time reversal and > give the > code my own, complete k-point list, does the code anywhere still > assume > that the wave functions are "real"? no, inversion symmetry is not used to force the wavefunctions to be real (by real I mean real). It should, it used to be once upon a time in some specialized and archaic version of PWscf, it would be easy to implement, but it isn't implemented right now. Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
