[QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC

[Davide Sangalli]

Dear pw users,
I recently tried to run projwfc.x on three systems with SOC and
systematically run into the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine d_matrix_so (7):
     D_S (j=1/2) for this symmetry operation is not unitary
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I reproduced the error onto three different systems:
MoS2, bulk iron, FeRh
with both the last git revision ( commit
3e920635bff849e891bb3fcec99acc096c3bdcf6)
and qe-6.2.1

I had a look to the value of "capel" in the subroutine
"PP/src/d_matrix_so.f90"
for the case of MoS2 (inputs attached).

In the loop over symmetries, "capel" becomes 2 for the symmetry number 9,
since
ZDOTU(2, d12_con(1,m), 1, dyj12(1,n,isym), 1)
is identically zero for all n and m.

Kind regards,
D.
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