For a smaller cutoff (25 and 250 instead of 45 and 450) it works for me. See here: http://www.fisica.uniud.it/~giannozz/Public/so-.tar.gz
Paolo On Thu, Jul 9, 2015 at 5:57 AM, Rajdeep Banerjee <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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