Dear Users, I am trying to project the wavefunction for a system with noncollinear + spin orbit coupling + Hubb-U using projwfc.x. I am using espresso-5.0.1.and getting the following error. "Error in routine d_matrix_so (8): D_S (j=1/2) for this symmetry operation is not unitary". Using a previous discussion in this forum [http://qe-forge.org/pipermail/pw_forum/2012-June/098763.html], I have prinetd out the variable "capel" . it's value is large "1.58024691358024683". so, the matrix is not unitary. The present system have high symmetry. pw.x can identify 12 symmetries. I will appreciate any suggestion in this regard.
Thanking you, Shuvrajyoti.
