Dear all,
I was trying to run projected density of states from an nscf
calculation with spin-orbit included and I am getting the following error:
Calling projwave_nc ....
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix_so (5):
D_S (j=1/2) for this symmetry operation is not unitary
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I am running it on espresso-5.0.1 and I am attaching the scf,
nscf and pdos inputs so that one can reproduce the error.
Please help me if anyone has any idea on how to resolve the
issue.
(as far as I know the previous discussions on this issue in pw_forum
doesn't reach any conclusive result. So I am asking again. Very sorry for
repitition)
Thanks amd regards,
--
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India
alat-8.64570_strain-0.05_scf.in
Description: Binary data
alat-8.64570_strain-0.05_pdos.out
Description: Binary data
alat-8.64570_strain-0.05_pdos.in
Description: Binary data
alat-8.64570_strain-0.05_nscf.in
Description: Binary data
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