[Pw_forum] Spin orbit projwfc error

Rajdeep Banerjee rajdeep.jzs at gmail.com
Wed Jul 1 07:19:16 CEST 2015


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150701/ff9687a4/attachment.html>
-------------- 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/20150701/ff9687a4/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alat-8.64570_strain-0.05_pdos.out
Type: application/octet-stream
Size: 1833 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150701/ff9687a4/attachment-0001.obj>
-------------- 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/20150701/ff9687a4/attachment-0002.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/20150701/ff9687a4/attachment-0003.obj>


More information about the users mailing list