[Pw_forum] time-reversal symmetry broken

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222