[Pw_forum] Error in routine d_matrix_so

Rajdeep Banerjee rajdeep.jzs at gmail.com
Thu Jul 9 05:57:35 CEST 2015


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150709/3a890fa4/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alat-8.64570_strain-0.05_pdos.in
Type: application/octet-stream
Size: 195 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150709/3a890fa4/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alat-8.64570_strain-0.05_nscf.in
Type: application/octet-stream
Size: 1339 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150709/3a890fa4/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alat-8.64570_strain-0.05_scf.in
Type: application/octet-stream
Size: 1342 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150709/3a890fa4/attachment-0002.obj>


More information about the users mailing list