Dear all,
I tried to run pdos calculation in my system with spin-orbit
coupling, in espresso-5.1.1, 5.1.2 and 5.2.0 but got the same error, i.e.
Calling projwave_nc ....
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix_so (5):
D_S (j=1/2) for this symmetry operation is not unitary
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ..
If anyone has any idea how to resolve the issue, please share. I have
attached the input files so that one can reproduce the error.
thanks and regards,
--
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India
alat-8.64570_strain-0.05_pdos.in
Description: Binary data
alat-8.64570_strain-0.05_nscf.in
Description: Binary data
alat-8.64570_strain-0.05_scf.in
Description: Binary data
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