Hi, everyone: I have one question on the exxinit subroutine in exx.f90:
It seems that in this subroutine and the exx_set_symm subroutine, all symmetries including inversion (improper rotation) are not explicitly considered in the non-collinear case. That is, the command, abs(index_sym(ikq)) is used in both subroutines, thus, only corresponding symmetries without inversion are considered. (In these subroutines, the symmetry including inversion is denoted by the minus index.) In collinear case, the following line is added to consider the effect of inversion: IF (index_sym(ikq) < 0 ) psic(1:nrxxs) = conjg(psic(1:nrxxs)) However, in the non-collinear case, I can't find such lines needed to consider inversion symmetry. I think that since inversion symmetry has no effect in 2x2 spin-rotation matrix, it is necessary to consider inversion symmetry in 3x3 rotation matrix. Do I miss something? Sincerely, Hyungjun Lee
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
