[Pw_forum] Error in routine d_matrix_so

[Rajdeep Banerjee]

Dear Prof. Lorenzo Paulatto,
                                    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 looked at a previous discussion with you at pw_forum in
http://qe-forge.org/pipermail/pw_forum/2012-June/098763.html
where you have suggested to increase eps and print out capel in
d_matrix_so.f90 . So I have done that and the capel value in my case is
1.3756250103975467, which is quite large. I am running it on espresso-5.0.1
and am attaching the scf, nscf and pdos inputs so that one can reproduce
the error. It would be very helpful for me if you can suggest anything to
resolve this issue.

 Thanks in advance,
-- 
Rajdeep Banerjee
PhD student
JNCASR, Bangalore
India
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