[Pw_forum] projwfc.x error with noncollinear+spin orbit+U

S Bhattacharjee s.bhattacharjee at mailhost.tifr.res.in
Sat Jun 7 16:36:05 CEST 2014


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. 



More information about the users mailing list